From 1d939231a49dde46e9e1d18084f23fb189e8e055 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 21 Nov 2016 12:21:01 -0500 Subject: [PATCH 001/439] USER-DPD: initial Kokkos port, first steps from Aug 24th ARL Kokkos hackathon atom_vec_dpd_kokkos pair_dpd_fdt_energy_kokkos without the Oct 7th VV support from e27ed6c --- src/KOKKOS/atom_kokkos.h | 6 + src/USER-DPD/atom_vec_dpd_kokkos.cpp | 1872 +++++++++++++++++++ src/USER-DPD/atom_vec_dpd_kokkos.h | 135 ++ src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp | 373 ++++ src/USER-DPD/pair_dpd_fdt_energy_kokkos.h | 119 ++ 5 files changed, 2505 insertions(+) create mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.cpp create mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.h create mode 100644 src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp create mode 100644 src/USER-DPD/pair_dpd_fdt_energy_kokkos.h diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index 05aae712d9..f31c26e01f 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -51,6 +51,12 @@ class AtomKokkos : public Atom { DAT::tdual_int_2d k_improper_type; DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4; + +// USER-DPD package + DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew, + k_rho,k_dpdTheta,k_duChem; + + AtomKokkos(class LAMMPS *); ~AtomKokkos(); diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.cpp b/src/USER-DPD/atom_vec_dpd_kokkos.cpp new file mode 100644 index 0000000000..c58b592e53 --- /dev/null +++ b/src/USER-DPD/atom_vec_dpd_kokkos.cpp @@ -0,0 +1,1872 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "atom_vec_dpd_kokkos.h" +#include "atom_kokkos.h" +#include "comm_kokkos.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "atom_masks.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define DELTA 10000 + +/* ---------------------------------------------------------------------- */ + +AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +{ + molecular = 0; + mass_type = 1; + + comm_x_only = comm_f_only = 0; + size_forward = 7; + size_reverse = 3; + size_border = 12; + size_velocity = 3; + size_data_atom = 6; + size_data_vel = 4; + xcol_data = 4; + + atom->rho_flag = 1; + atom->dpd_flag = 1; + + k_count = DAT::tdual_int_1d("atom::k_count",1); + atomKK = (AtomKokkos *) atom; + commKK = (CommKokkos *) comm; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by DELTA + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow(int n) +{ + if (n == 0) nmax += DELTA; + else nmax = n; + atomKK->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + sync(Device,ALL_MASK); + modified(Device,ALL_MASK); + + memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); + memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); + memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); + memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); + + memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); + memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); + memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); + + + memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho"); + memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta"); + memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond"); + memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech"); + memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem"); + memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG"); + memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); + memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); + + grow_reset(); + sync(Host,ALL_MASK); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow_reset() +{ + tag = atomKK->tag; + d_tag = atomKK->k_tag.d_view; + h_tag = atomKK->k_tag.h_view; + + type = atomKK->type; + d_type = atomKK->k_type.d_view; + h_type = atomKK->k_type.h_view; + mask = atomKK->mask; + d_mask = atomKK->k_mask.d_view; + h_mask = atomKK->k_mask.h_view; + image = atomKK->image; + d_image = atomKK->k_image.d_view; + h_image = atomKK->k_image.h_view; + + x = atomKK->x; + d_x = atomKK->k_x.d_view; + h_x = atomKK->k_x.h_view; + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + f = atomKK->f; + d_f = atomKK->k_f.d_view; + h_f = atomKK->k_f.h_view; + + rho = atomKK->rho; + d_rho = atomKK->k_rho.d_view; + h_rho = atomKK->k_rho.h_view; + dpdTheta = atomKK->dpdTheta; + d_dpdTheta = atomKK->k_dpdTheta.d_view; + h_dpdTheta = atomKK->k_dpdTheta.h_view; + uCond = atomKK->uCond; + d_uCond = atomKK->k_uCond.d_view;; + h_uCond = atomKK->k_uCond.h_view; + uMech = atomKK->uMech; + d_uMech = atomKK->k_uMech.d_view;; + h_uMech = atomKK->k_uMech.h_view; + uChem = atomKK->uChem; + d_uChem = atomKK->k_uChem.d_view;; + h_uChem = atomKK->k_uChem.h_view; + uCG = atomKK->uCG; + d_uCG = atomKK->k_uCG.d_view;; + h_uCG = atomKK->k_uCG.h_view; + uCGnew = atomKK->uCGnew; + d_uCGnew = atomKK->k_uCGnew.d_view;; + h_uCGnew = atomKK->k_uCGnew.h_view; + duChem = atomKK->duChem; + d_duChem = atomKK->k_duChem.d_view;; + h_duChem = atomKK->k_duChem.h_view; +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::copy(int i, int j, int delflag) +{ + h_tag[j] = h_tag[i]; + h_type[j] = h_type[i]; + mask[j] = mask[i]; + h_image[j] = h_image[i]; + h_x(j,0) = h_x(i,0); + h_x(j,1) = h_x(i,1); + h_x(j,2) = h_x(i,2); + h_v(j,0) = h_v(i,0); + h_v(j,1) = h_v(i,1); + h_v(j,2) = h_v(i,2); + h_dpdTheta[j] = h_dpdTheta[i]; + h_uCond[j] = h_uCond[i]; + h_uMech[j] = h_uMech[i]; + h_uChem[j] = h_uChem[i]; + h_uCG[j] = h_uCG[i]; + h_uCGnew[j] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_um _buf; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3; + const size_t elements = 3; + buffer_view(_buf,buf,maxsend,elements); + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _buf(i,3) = _dpdTheta(j); + _buf(i,4) = _uCond(j); + _buf(i,5) = _uMech(j); + _buf(i,6) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, + const DAT::tdual_int_2d &list, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, + const int* const pbc) +{ + // Check whether to always run forward communication on the host + // Choose correct forward PackComm kernel + + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + + return n*size_forward; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackCommSelf { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_x_array _xw; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + int _nfirst; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackCommSelf( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const int &nfirst, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()),_xw(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _nfirst(nfirst),_list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _xw(i+_nfirst,0) = _x(j,0); + _xw(i+_nfirst,1) = _x(j,1); + _xw(i+_nfirst,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _dpdTheta(i+_nfirst) = _dpdTheta(j); + _uCond(i+_nfirst) = _uCond(j); + _uMech(i+_nfirst) = _uMech(j); + _uChem(i+_nfirst) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, + const int nfirst, const int &pbc_flag, const int* const pbc) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + return n*3; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_const _buf; + int _first; + + AtomVecDPDKokkos_UnpackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const int& first):_x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _buf(buf.view()), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _dpdTheta(i+_first) = _buf(i,3); + _uCond(i+_first) = _buf(i,4); + _uMech(i+_first) = _buf(i,5); + _uChem(i+_first) = _buf(i,6); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf ) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = dpdTheta[j]; + buf[m++] = uCond[j]; + buf[m++] = uMech[j]; + buf[m++] = uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf) +{ + if(n > 0) + sync(Host,F_MASK); + + int m = 0; + const int last = first + n; + for (int i = first; i < last; i++) { + buf[m++] = h_f(i,0); + buf[m++] = h_f(i,1); + buf[m++] = h_f(i,2); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf) +{ + if(n > 0) { + sync(Host,F_MASK); + modified(Host,F_MASK); + } + + int m = 0; + for (int i = 0; i < n; i++) { + const int j = list[i]; + h_f(j,0) += buf[m++]; + h_f(j,1) += buf[m++]; + h_f(j,2) += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackBorder { + typedef DeviceType device_type; + + typename ArrayTypes::t_xfloat_2d _buf; + const typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + const typename ArrayTypes::t_x_array_randomread _x; + const typename ArrayTypes::t_tagint_1d _tag; + const typename ArrayTypes::t_int_1d _type; + const typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + X_FLOAT _dx,_dy,_dz; + + AtomVecDPDKokkos_PackBorder( + const typename ArrayTypes::t_xfloat_2d &buf, + const typename ArrayTypes::t_int_2d_const &list, + const int & iswap, + const typename ArrayTypes::t_x_array &x, + const typename ArrayTypes::t_tagint_1d &tag, + const typename ArrayTypes::t_int_1d &type, + const typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): + _buf(buf),_list(list),_iswap(iswap), + _x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _dx(dx),_dy(dy),_dz(dz) {} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + _buf(i,0) = _x(j,0) + _dx; + _buf(i,1) = _x(j,1) + _dy; + _buf(i,2) = _x(j,2) + _dz; + } + _buf(i,3) = _tag(j); + _buf(i,4) = _type(j); + _buf(i,5) = _mask(j); + _buf(i,6) = _dpdTheta(j); + _buf(i,7) = _uCond(j); + _buf(i,8) = _uMech(j); + _buf(i,9) = _uChem(j); + _buf(i,10) = _uCG(j); + _buf(i,11) = _uCGnew(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space) +{ + X_FLOAT dx,dy,dz; + + if (pbc_flag != 0) { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + + } else { + dx = dy = dz = 0; + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + } + return n*6; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackBorder { + typedef DeviceType device_type; + + const typename ArrayTypes::t_xfloat_2d_const _buf; + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_tagint_1d _tag; + typename ArrayTypes::t_int_1d _type; + typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + int _first; + + + AtomVecDPDKokkos_UnpackBorder( + const typename ArrayTypes::t_xfloat_2d_const &buf, + typename ArrayTypes::t_x_array &x, + typename ArrayTypes::t_tagint_1d &tag, + typename ArrayTypes::t_int_1d &type, + typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const int& first): + _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _tag(i+_first) = static_cast (_buf(i,3)); + _type(i+_first) = static_cast (_buf(i,4)); + _mask(i+_first) = static_cast (_buf(i,5)); + _dpdTheta(i+_first) = _buf(i,6); + _uCond(i+_first) = _buf(i,7); + _uMech(i+_first) = _buf(i,8); + _uChem(i+_first) = _buf(i,9); + _uCG(i+_first) = _buf(i,10); + _uCGnew(i+_first) = _buf(i,11); +// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first)); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + while (first+n >= nmax) grow(0); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + if(space==Host) { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array_randomread _x; + typename AT::t_v_array_randomread _v; + typename AT::t_tagint_1d_randomread _tag; + typename AT::t_int_1d_randomread _type; + typename AT::t_int_1d_randomread _mask; + typename AT::t_imageint_1d_randomread _image; + typename AT::t_efloat_1d_randomread _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + typename AT::t_x_array _xw; + typename AT::t_v_array _vw; + typename AT::t_tagint_1d _tagw; + typename AT::t_int_1d _typew; + typename AT::t_int_1d _maskw; + typename AT::t_imageint_1d _imagew; + typename AT::t_efloat_1d _dpdThetaw,_uCondw,_uMechw,_uChemw,_uCGw,_uCGneww; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d_const _sendlist; + typename AT::t_int_1d_const _copylist; + int _nlocal,_dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_PackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist,int nlocal, int dim, + X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _dpdTheta(atom->k_dpdTheta.view()), + _uCond(atom->k_uCond.view()), + _uMech(atom->k_uMech.view()), + _uChem(atom->k_uChem.view()), + _uCG(atom->k_uCG.view()), + _uCGnew(atom->k_uCGnew.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _dpdThetaw(atom->k_dpdTheta.view()), + _uCondw(atom->k_uCond.view()), + _uMechw(atom->k_uMech.view()), + _uChemw(atom->k_uChem.view()), + _uCGw(atom->k_uCG.view()), + _uCGneww(atom->k_uCGnew.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()), + _nlocal(nlocal),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &mysend) const { + const int i = _sendlist(mysend); + _buf(mysend,0) = 17; + _buf(mysend,1) = _x(i,0); + _buf(mysend,2) = _x(i,1); + _buf(mysend,3) = _x(i,2); + _buf(mysend,4) = _v(i,0); + _buf(mysend,5) = _v(i,1); + _buf(mysend,6) = _v(i,2); + _buf(mysend,7) = _tag[i]; + _buf(mysend,8) = _type[i]; + _buf(mysend,9) = _mask[i]; + _buf(mysend,10) = _image[i]; + _buf(mysend,11) = _dpdTheta[i]; + _buf(mysend,12) = _uCond[i]; + _buf(mysend,13) = _uMech[i]; + _buf(mysend,14) = _uChem[i]; + _buf(mysend,15) = _uCG[i]; + _buf(mysend,16) = _uCGnew[i]; + const int j = _copylist(mysend); + + if(j>-1) { + _xw(i,0) = _x(j,0); + _xw(i,1) = _x(j,1); + _xw(i,2) = _x(j,2); + _vw(i,0) = _v(j,0); + _vw(i,1) = _v(j,1); + _vw(i,2) = _v(j,2); + _tagw[i] = _tag(j); + _typew[i] = _type(j); + _maskw[i] = _mask(j); + _imagew[i] = _image(j); + _dpdThetaw[i] = _dpdTheta(j); + _uCondw[i] = _uCond(j); + _uMechw[i] = _uMech(j); + _uChemw[i] = _uChem(j); + _uCGw[i] = _uCG(j); + _uCGneww[i] = _uCGnew(j); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) +{ + if(nsend > (int) (k_buf.view().dimension_0()*k_buf.view().dimension_1())/17) { + int newsize = nsend*17/k_buf.view().dimension_1()+1; + k_buf.resize(newsize,k_buf.view().dimension_1()); + } + if(space == Host) { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPHostType::fence(); + return nsend*17; + } else { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPDeviceType::fence(); + return nsend*17; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + buf[m++] = h_uCG[i]; + buf[m++] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array _x; + typename AT::t_v_array _v; + typename AT::t_tagint_1d _tag; + typename AT::t_int_1d _type; + typename AT::t_int_1d _mask; + typename AT::t_imageint_1d _image; + typename AT::t_efloat_1d _dpdTheta; + typename AT::t_efloat_1d _uCond; + typename AT::t_efloat_1d _uMech; + typename AT::t_efloat_1d _uChem; + typename AT::t_efloat_1d _uCG; + typename AT::t_efloat_1d _uCGnew; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d _nlocal; + int _dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_UnpackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + int dim, X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &myrecv) const { + X_FLOAT x = _buf(myrecv,_dim+1); + if (x >= _lo && x < _hi) { + int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + _x(i,0) = _buf(myrecv,1); + _x(i,1) = _buf(myrecv,2); + _x(i,2) = _buf(myrecv,3); + _v(i,0) = _buf(myrecv,4); + _v(i,1) = _buf(myrecv,5); + _v(i,2) = _buf(myrecv,6); + _tag[i] = _buf(myrecv,7); + _type[i] = _buf(myrecv,8); + _mask[i] = _buf(myrecv,9); + _image[i] = _buf(myrecv,10); + _dpdTheta[i] = _buf(myrecv,11); + _uCond[i] = _buf(myrecv,12); + _uMech[i] = _buf(myrecv,13); + _uChem[i] = _buf(myrecv,14); + _uCG[i] = _buf(myrecv,15); + _uCGnew[i] = _buf(myrecv,16); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { + if(space == Host) { + k_count.h_view(0) = nlocal; + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPHostType::fence(); + return k_count.h_view(0); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPDeviceType::fence(); + k_count.modify(); + k_count.sync(); + + return k_count.h_view(0); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + h_uCG[nlocal] = buf[m++]; + h_uCGnew[nlocal] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_restart(int i, double *buf) +{ + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (ubuf(buf[m++]).i) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); + atomKK->modified(Host,ALL_MASK); + grow(0); + //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); + } + atomKK->modified(Host,ALL_MASK); + + tag[nlocal] = 0; + type[nlocal] = itype; + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + h_mask[nlocal] = 1; + h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | + ((tagint) IMGMAX << IMGBITS) | IMGMAX; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + h_rho[nlocal] = 0.0; + h_dpdTheta[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + h_duChem[nlocal] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, + char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + h_tag[nlocal] = ATOTAGINT(values[0]); + h_type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + h_dpdTheta[nlocal] = atof(values[2]); + if (h_dpdTheta[nlocal] <= 0) + error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); + + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + + h_image[nlocal] = imagetmp; + + h_mask[nlocal] = 1; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + + h_rho[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + + atomKK->modified(Host,ALL_MASK); + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) +{ + h_dpdTheta(nlocal) = atof(values[0]); + + return 1; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag(i)).d; + buf[i][1] = ubuf(h_type(i)).d; + buf[i][2] = h_dpdTheta(i); + buf[i][3] = h_x(i,0); + buf[i][4] = h_x(i,1); + buf[i][5] = h_x(i,2); + buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; + buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; + buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) +{ + buf[0] = h_dpdTheta(i); + return 1; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4],buf[i][5], + (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, + (int) ubuf(buf[i][8]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e",buf[0]); + return 1; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecDPDKokkos::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); + if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax); + if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); + if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); + if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); + if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax); + if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax); + if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax); + if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax); + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } else { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } else { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } else { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } +} + diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.h b/src/USER-DPD/atom_vec_dpd_kokkos.h new file mode 100644 index 0000000000..d108e58ae7 --- /dev/null +++ b/src/USER-DPD/atom_vec_dpd_kokkos.h @@ -0,0 +1,135 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(dpd/kk,AtomVecDPDKokkos) + +#else + +#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H +#define LMP_ATOM_VEC_DPD_KOKKOS_H + +#include "atom_vec_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class AtomVecDPDKokkos : public AtomVecKokkos { + public: + AtomVecDPDKokkos(class LAMMPS *); + virtual ~AtomVecDPDKokkos() {} + void grow(int); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + int pack_comm_hybrid(int, int *, double *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int unpack_comm_hybrid(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, tagint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + void grow_reset(); + int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]); + void unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf); + int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]); + int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space); + void unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space); + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi); + int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space); + + void sync(ExecutionSpace space, unsigned int mask); + void modified(ExecutionSpace space, unsigned int mask); + void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; + double *duChem; + + protected: + DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem; + HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem; + + tagint *tag; + imageint *image; + int *type,*mask; + double **x,**v,**f; + + DAT::t_tagint_1d d_tag; + HAT::t_tagint_1d h_tag; + DAT::t_imageint_1d d_image; + HAT::t_imageint_1d h_image; + DAT::t_int_1d d_type, d_mask; + HAT::t_int_1d h_type, h_mask; + + DAT::t_x_array d_x; + DAT::t_v_array d_v; + DAT::t_f_array d_f; + HAT::t_x_array h_x; + HAT::t_v_array h_v; + HAT::t_f_array h_f; + + DAT::tdual_int_1d k_count; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp new file mode 100644 index 0000000000..f7e1fecc09 --- /dev/null +++ b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp @@ -0,0 +1,373 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: James Larentzos (U.S. Army Research Laboratory) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_dpd_fdt_energy_kokkos.h" +#include "kokkos.h" +#include "atom_kokkos.h" +#include "atom_vec.h" +#include "comm.h" +#include "update.h" +#include "fix.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "random_mars.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define KOKKOS_CUDA_MAX_THREADS 256 +#define KOKKOS_CUDA_MIN_BLOCKS 8 + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +template +PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDPDfdtEnergy(lmp) +{ + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + cutsq = NULL; +} + +/* ---------------------------------------------------------------------- */ + +template +PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() +{ + if (allocated) { + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + k_cutsq = DAT::tdual_ffloat_2d(); + memory->sfree(cutsq); + eatom = NULL; + vatom = NULL; + cutsq = NULL; + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::cleanup_copy() { + // WHY needed: this prevents parent copy from deallocating any arrays + allocated = 0; + cutsq = NULL; + eatom = NULL; + vatom = NULL; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.view(); + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.view(); + } + + atomKK->sync(execution_space,datamask_read); + k_cutsq.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = atomKK->k_x.view(); + c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + tag = atomKK->k_tag.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + newton_pair = force->newton_pair; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + + // loop over neighbors of my atoms + + EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairDPDfdtEnergyKokkos:: +compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + const F_FLOAT r = sqrt(rsq); + if (r < EPSILON) return 0; // r can be 0.0 in DPD systems + const F_FLOAT rinv = 1.0/r; + const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; + const F_FLOAT wd = wr*wr; + + // conservative force = a0 * wr + return a0[itype][jtype]*wr*rinv; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairDPDfdtEnergyKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + const F_FLOAT r = sqrt(rsq); + if (r < EPSILON) return 0; // r can be 0.0 in DPD systems + const F_FLOAT rinv = 1.0/r; + const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; + const F_FLOAT wd = wr*wr; + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + return 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; +} + + +/* + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,r,rinv,wd,wr,factor_dpd; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + wr = 1.0 - r/cut[itype][jtype]; + wd = wr*wr; + + // conservative force = a0 * wr + fpair = a0[itype][jtype]*wr; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} +*/ + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::allocate() +{ + PairDPDfdtEnergy::allocate(); + + int n = atom->ntypes; + memory->destroy(cutsq); + memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::settings(int narg, char **arg) +{ + if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + + PairDPDfdtEnergy::settings(2,arg); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +template +void PairDPDfdtEnergyKokkos::init_style() +{ + PairDPDfdtEnergy::init_style(); + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); + } + +/* + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, + "Pair dpd/fdt/energy requires newton pair on"); + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->ssa = 0; + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style,"shardlow") == 0) + neighbor->requests[irequest]->ssa = 1; + + bool eos_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; + if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS to be specified"); +*/ +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairDPDfdtEnergyKokkos::init_one(int i, int j) +{ + double cutone = PairDPDfdtEnergy::init_one(i,j); + + if(i(); + + return cutone; +} + + +namespace LAMMPS_NS { +template class PairDPDfdtEnergyKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairDPDfdtEnergyKokkos; +#endif +} + diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h new file mode 100644 index 0000000000..a8a5f25801 --- /dev/null +++ b/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h @@ -0,0 +1,119 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos) +PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos) +PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) + +#else + +#ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H +#define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H + +#include "pair_kokkos.h" +#include "pair_dpd_fdt_energy.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { + public: + enum {EnabledNeighFlags=HALFTHREAD|HALF}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + PairDPDfdtEnergyKokkos(class LAMMPS *); + virtual ~PairDPDfdtEnergyKokkos(); + virtual void compute(int, int); + virtual void settings(int, char **); + void init_style(); + double init_one(int, int); + + protected: + void cleanup_copy(); + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename ArrayTypes::t_x_array_randomread x; + typename ArrayTypes::t_x_array c_x; + typename ArrayTypes::t_f_array f; + typename ArrayTypes::t_int_1d_randomread type; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + typename ArrayTypes::t_tagint_1d tag; + + int newton_pair; + double special_lj[4]; + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + + + int neighflag; + int nlocal,nall,eflag,vflag; + + void allocate(); + + friend class PairComputeFunctor; + friend class PairComputeFunctor; + friend class PairComputeFunctor; + friend class PairComputeFunctor; + friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); + friend EV_FLOAT pair_compute(PairDPDfdtEnergyKokkos*,NeighListKokkos*); + friend void pair_virial_fdotr_compute(PairDPDfdtEnergyKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dpd/fdt/energy requires ghost atoms store velocity + +Use the communicate vel yes command to enable this. + +E: Pair dpd/fdt/energy requires newton pair on + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ From 8f78157202299a5bf9d860c90f30c8340d2d0cfc Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 21 Nov 2016 12:32:48 -0500 Subject: [PATCH 002/439] USER-DPD: aplly unpack_comm_hybrid bugfix d31121b to atom_vec_dpd_kokkos.cpp --- src/USER-DPD/atom_vec_dpd_kokkos.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.cpp b/src/USER-DPD/atom_vec_dpd_kokkos.cpp index c58b592e53..c79559172f 100644 --- a/src/USER-DPD/atom_vec_dpd_kokkos.cpp +++ b/src/USER-DPD/atom_vec_dpd_kokkos.cpp @@ -1205,6 +1205,8 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) h_uCond(i) = buf[m++]; h_uMech(i) = buf[m++]; h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; } return m; } From 75907916045ff25745389db4b11773c820bc13de Mon Sep 17 00:00:00 2001 From: stamoor Date: Mon, 21 Nov 2016 13:54:14 -0700 Subject: [PATCH 003/439] Integrating atom_vec_dpd into the Kokkos package --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 1874 ++++++++++++++++++++++++++++ src/KOKKOS/atom_vec_dpd_kokkos.h | 135 ++ 2 files changed, 2009 insertions(+) create mode 100644 src/KOKKOS/atom_vec_dpd_kokkos.cpp create mode 100644 src/KOKKOS/atom_vec_dpd_kokkos.h diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp new file mode 100644 index 0000000000..c79559172f --- /dev/null +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -0,0 +1,1874 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "atom_vec_dpd_kokkos.h" +#include "atom_kokkos.h" +#include "comm_kokkos.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "atom_masks.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +#define DELTA 10000 + +/* ---------------------------------------------------------------------- */ + +AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) +{ + molecular = 0; + mass_type = 1; + + comm_x_only = comm_f_only = 0; + size_forward = 7; + size_reverse = 3; + size_border = 12; + size_velocity = 3; + size_data_atom = 6; + size_data_vel = 4; + xcol_data = 4; + + atom->rho_flag = 1; + atom->dpd_flag = 1; + + k_count = DAT::tdual_int_1d("atom::k_count",1); + atomKK = (AtomKokkos *) atom; + commKK = (CommKokkos *) comm; +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by DELTA + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow(int n) +{ + if (n == 0) nmax += DELTA; + else nmax = n; + atomKK->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + sync(Device,ALL_MASK); + modified(Device,ALL_MASK); + + memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); + memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); + memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); + memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); + + memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); + memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); + memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); + + + memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho"); + memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta"); + memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond"); + memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech"); + memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem"); + memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG"); + memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); + memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); + + grow_reset(); + sync(Host,ALL_MASK); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::grow_reset() +{ + tag = atomKK->tag; + d_tag = atomKK->k_tag.d_view; + h_tag = atomKK->k_tag.h_view; + + type = atomKK->type; + d_type = atomKK->k_type.d_view; + h_type = atomKK->k_type.h_view; + mask = atomKK->mask; + d_mask = atomKK->k_mask.d_view; + h_mask = atomKK->k_mask.h_view; + image = atomKK->image; + d_image = atomKK->k_image.d_view; + h_image = atomKK->k_image.h_view; + + x = atomKK->x; + d_x = atomKK->k_x.d_view; + h_x = atomKK->k_x.h_view; + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + f = atomKK->f; + d_f = atomKK->k_f.d_view; + h_f = atomKK->k_f.h_view; + + rho = atomKK->rho; + d_rho = atomKK->k_rho.d_view; + h_rho = atomKK->k_rho.h_view; + dpdTheta = atomKK->dpdTheta; + d_dpdTheta = atomKK->k_dpdTheta.d_view; + h_dpdTheta = atomKK->k_dpdTheta.h_view; + uCond = atomKK->uCond; + d_uCond = atomKK->k_uCond.d_view;; + h_uCond = atomKK->k_uCond.h_view; + uMech = atomKK->uMech; + d_uMech = atomKK->k_uMech.d_view;; + h_uMech = atomKK->k_uMech.h_view; + uChem = atomKK->uChem; + d_uChem = atomKK->k_uChem.d_view;; + h_uChem = atomKK->k_uChem.h_view; + uCG = atomKK->uCG; + d_uCG = atomKK->k_uCG.d_view;; + h_uCG = atomKK->k_uCG.h_view; + uCGnew = atomKK->uCGnew; + d_uCGnew = atomKK->k_uCGnew.d_view;; + h_uCGnew = atomKK->k_uCGnew.h_view; + duChem = atomKK->duChem; + d_duChem = atomKK->k_duChem.d_view;; + h_duChem = atomKK->k_duChem.h_view; +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::copy(int i, int j, int delflag) +{ + h_tag[j] = h_tag[i]; + h_type[j] = h_type[i]; + mask[j] = mask[i]; + h_image[j] = h_image[i]; + h_x(j,0) = h_x(i,0); + h_x(j,1) = h_x(i,1); + h_x(j,2) = h_x(i,2); + h_v(j,0) = h_v(i,0); + h_v(j,1) = h_v(i,1); + h_v(j,2) = h_v(i,2); + h_dpdTheta[j] = h_dpdTheta[i]; + h_uCond[j] = h_uCond[i]; + h_uMech[j] = h_uMech[i]; + h_uChem[j] = h_uChem[i]; + h_uCG[j] = h_uCG[i]; + h_uCGnew[j] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_um _buf; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3; + const size_t elements = 3; + buffer_view(_buf,buf,maxsend,elements); + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _buf(i,3) = _dpdTheta(j); + _buf(i,4) = _uCond(j); + _buf(i,5) = _uMech(j); + _buf(i,6) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, + const DAT::tdual_int_2d &list, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, + const int* const pbc) +{ + // Check whether to always run forward communication on the host + // Choose correct forward PackComm kernel + + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + + return n*size_forward; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackCommSelf { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array_randomread _x; + typename ArrayTypes::t_x_array _xw; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + int _nfirst; + typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; + X_FLOAT _pbc[6]; + + AtomVecDPDKokkos_PackCommSelf( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const int &nfirst, + const typename DAT::tdual_int_2d &list, + const int & iswap, + const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, + const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): + _x(x.view()),_xw(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _nfirst(nfirst),_list(list.view()),_iswap(iswap), + _xprd(xprd),_yprd(yprd),_zprd(zprd), + _xy(xy),_xz(xz),_yz(yz) { + _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; + _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; + }; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _xw(i+_nfirst,0) = _x(j,0); + _xw(i+_nfirst,1) = _x(j,1); + _xw(i+_nfirst,2) = _x(j,2); + } else { + if (TRICLINIC == 0) { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } else { + _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; + _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; + _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; + } + } + _dpdTheta(i+_nfirst) = _dpdTheta(j); + _uCond(i+_nfirst) = _uCond(j); + _uMech(i+_nfirst) = _uMech(j); + _uChem(i+_nfirst) = _uChem(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, + const int nfirst, const int &pbc_flag, const int* const pbc) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPHostType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + if(pbc_flag) { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } else { + if(domain->triclinic) { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } else { + struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + nfirst,list,iswap, + domain->xprd,domain->yprd,domain->zprd, + domain->xy,domain->xz,domain->yz,pbc); + Kokkos::parallel_for(n,f); + } + } + LMPDeviceType::fence(); + } + return n*3; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackComm { + typedef DeviceType device_type; + + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; + typename ArrayTypes::t_xfloat_2d_const _buf; + int _first; + + AtomVecDPDKokkos_UnpackComm( + const typename DAT::tdual_x_array &x, + const typename DAT::tdual_efloat_1d &dpdTheta, + const typename DAT::tdual_efloat_1d &uCond, + const typename DAT::tdual_efloat_1d &uMech, + const typename DAT::tdual_efloat_1d &uChem, + const typename DAT::tdual_xfloat_2d &buf, + const int& first):_x(x.view()), + _dpdTheta(dpdTheta.view()), + _uCond(uCond.view()), + _uMech(uMech.view()), + _uChem(uChem.view()), + _buf(buf.view()), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _dpdTheta(i+_first) = _buf(i,3); + _uCond(i+_first) = _buf(i,4); + _uMech(i+_first) = _buf(i,5); + _uChem(i+_first) = _buf(i,6); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf ) { + if(commKK->forward_comm_on_host) { + sync(Host,X_MASK); + modified(Host,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } else { + sync(Device,X_MASK); + modified(Device,X_MASK); + struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, + atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, + buf,first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = dpdTheta[j]; + buf[m++] = uCond[j]; + buf[m++] = uMech[j]; + buf[m++] = uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta[i] = buf[m++]; + h_uCond[i] = buf[m++]; + h_uMech[i] = buf[m++]; + h_uChem[i] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf) +{ + if(n > 0) + sync(Host,F_MASK); + + int m = 0; + const int last = first + n; + for (int i = first; i < last; i++) { + buf[m++] = h_f(i,0); + buf[m++] = h_f(i,1); + buf[m++] = h_f(i,2); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf) +{ + if(n > 0) { + sync(Host,F_MASK); + modified(Host,F_MASK); + } + + int m = 0; + for (int i = 0; i < n; i++) { + const int j = list[i]; + h_f(j,0) += buf[m++]; + h_f(j,1) += buf[m++]; + h_f(j,2) += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackBorder { + typedef DeviceType device_type; + + typename ArrayTypes::t_xfloat_2d _buf; + const typename ArrayTypes::t_int_2d_const _list; + const int _iswap; + const typename ArrayTypes::t_x_array_randomread _x; + const typename ArrayTypes::t_tagint_1d _tag; + const typename ArrayTypes::t_int_1d _type; + const typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + X_FLOAT _dx,_dy,_dz; + + AtomVecDPDKokkos_PackBorder( + const typename ArrayTypes::t_xfloat_2d &buf, + const typename ArrayTypes::t_int_2d_const &list, + const int & iswap, + const typename ArrayTypes::t_x_array &x, + const typename ArrayTypes::t_tagint_1d &tag, + const typename ArrayTypes::t_int_1d &type, + const typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): + _buf(buf),_list(list),_iswap(iswap), + _x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _dx(dx),_dy(dy),_dz(dz) {} + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + const int j = _list(_iswap,i); + if (PBC_FLAG == 0) { + _buf(i,0) = _x(j,0); + _buf(i,1) = _x(j,1); + _buf(i,2) = _x(j,2); + } else { + _buf(i,0) = _x(j,0) + _dx; + _buf(i,1) = _x(j,1) + _dy; + _buf(i,2) = _x(j,2) + _dz; + } + _buf(i,3) = _tag(j); + _buf(i,4) = _type(j); + _buf(i,5) = _mask(j); + _buf(i,6) = _dpdTheta(j); + _buf(i,7) = _uCond(j); + _buf(i,8) = _uMech(j); + _buf(i,9) = _uChem(j); + _buf(i,10) = _uCG(j); + _buf(i,11) = _uCGnew(j); + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space) +{ + X_FLOAT dx,dy,dz; + + if (pbc_flag != 0) { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + + } else { + dx = dy = dz = 0; + if(space==Host) { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + AtomVecDPDKokkos_PackBorder f( + buf.view(), k_sendlist.view(), + iswap,d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + dx,dy,dz); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } + } + return n*6; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag(j)).d; + buf[m++] = ubuf(h_type(j)).d; + buf[m++] = ubuf(h_mask(j)).d; + if (mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + buf[m++] = h_dpdTheta(j); + buf[m++] = h_uCond(j); + buf[m++] = h_uMech(j); + buf[m++] = h_uChem(j); + buf[m++] = h_uCG(j); + buf[m++] = h_uCGnew(j); + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; + buf[m++] = h_uCG[j]; + buf[m++] = h_uCGnew[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackBorder { + typedef DeviceType device_type; + + const typename ArrayTypes::t_xfloat_2d_const _buf; + typename ArrayTypes::t_x_array _x; + typename ArrayTypes::t_tagint_1d _tag; + typename ArrayTypes::t_int_1d _type; + typename ArrayTypes::t_int_1d _mask; + typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + int _first; + + + AtomVecDPDKokkos_UnpackBorder( + const typename ArrayTypes::t_xfloat_2d_const &buf, + typename ArrayTypes::t_x_array &x, + typename ArrayTypes::t_tagint_1d &tag, + typename ArrayTypes::t_int_1d &type, + typename ArrayTypes::t_int_1d &mask, + const typename ArrayTypes::t_efloat_1d &dpdTheta, + const typename ArrayTypes::t_efloat_1d &uCond, + const typename ArrayTypes::t_efloat_1d &uMech, + const typename ArrayTypes::t_efloat_1d &uChem, + const typename ArrayTypes::t_efloat_1d &uCG, + const typename ArrayTypes::t_efloat_1d &uCGnew, + const int& first): + _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask), + _dpdTheta(dpdTheta), + _uCond(uCond), + _uMech(uMech), + _uChem(uChem), + _uCG(uCGnew), + _uCGnew(uCGnew), + _first(first) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int& i) const { + _x(i+_first,0) = _buf(i,0); + _x(i+_first,1) = _buf(i,1); + _x(i+_first,2) = _buf(i,2); + _tag(i+_first) = static_cast (_buf(i,3)); + _type(i+_first) = static_cast (_buf(i,4)); + _mask(i+_first) = static_cast (_buf(i,5)); + _dpdTheta(i+_first) = _buf(i,6); + _uCond(i+_first) = _buf(i,7); + _uMech(i+_first) = _buf(i,8); + _uChem(i+_first) = _buf(i,9); + _uCG(i+_first) = _buf(i,10); + _uCGnew(i+_first) = _buf(i,11); +// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first)); + } +}; + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, + const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + while (first+n >= nmax) grow(0); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + if(space==Host) { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + h_x,h_tag,h_type,h_mask, + h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPHostType::fence(); + } else { + struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), + d_x,d_tag,d_type,d_mask, + d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, + first); + Kokkos::parallel_for(n,f); + LMPDeviceType::fence(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag(i) = (tagint) ubuf(buf[m++]).i; + h_type(i) = (int) ubuf(buf[m++]).i; + h_mask(i) = (int) ubuf(buf[m++]).i; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_dpdTheta(i) = buf[m++]; + h_uCond(i) = buf[m++]; + h_uMech(i) = buf[m++]; + h_uChem(i) = buf[m++]; + h_uCG(i) = buf[m++]; + h_uCGnew(i) = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_PackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array_randomread _x; + typename AT::t_v_array_randomread _v; + typename AT::t_tagint_1d_randomread _tag; + typename AT::t_int_1d_randomread _type; + typename AT::t_int_1d_randomread _mask; + typename AT::t_imageint_1d_randomread _image; + typename AT::t_efloat_1d_randomread _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; + typename AT::t_x_array _xw; + typename AT::t_v_array _vw; + typename AT::t_tagint_1d _tagw; + typename AT::t_int_1d _typew; + typename AT::t_int_1d _maskw; + typename AT::t_imageint_1d _imagew; + typename AT::t_efloat_1d _dpdThetaw,_uCondw,_uMechw,_uChemw,_uCGw,_uCGneww; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d_const _sendlist; + typename AT::t_int_1d_const _copylist; + int _nlocal,_dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_PackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d sendlist, + typename AT::tdual_int_1d copylist,int nlocal, int dim, + X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _dpdTheta(atom->k_dpdTheta.view()), + _uCond(atom->k_uCond.view()), + _uMech(atom->k_uMech.view()), + _uChem(atom->k_uChem.view()), + _uCG(atom->k_uCG.view()), + _uCGnew(atom->k_uCGnew.view()), + _xw(atom->k_x.view()), + _vw(atom->k_v.view()), + _tagw(atom->k_tag.view()), + _typew(atom->k_type.view()), + _maskw(atom->k_mask.view()), + _imagew(atom->k_image.view()), + _dpdThetaw(atom->k_dpdTheta.view()), + _uCondw(atom->k_uCond.view()), + _uMechw(atom->k_uMech.view()), + _uChemw(atom->k_uChem.view()), + _uCGw(atom->k_uCG.view()), + _uCGneww(atom->k_uCGnew.view()), + _sendlist(sendlist.template view()), + _copylist(copylist.template view()), + _nlocal(nlocal),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &mysend) const { + const int i = _sendlist(mysend); + _buf(mysend,0) = 17; + _buf(mysend,1) = _x(i,0); + _buf(mysend,2) = _x(i,1); + _buf(mysend,3) = _x(i,2); + _buf(mysend,4) = _v(i,0); + _buf(mysend,5) = _v(i,1); + _buf(mysend,6) = _v(i,2); + _buf(mysend,7) = _tag[i]; + _buf(mysend,8) = _type[i]; + _buf(mysend,9) = _mask[i]; + _buf(mysend,10) = _image[i]; + _buf(mysend,11) = _dpdTheta[i]; + _buf(mysend,12) = _uCond[i]; + _buf(mysend,13) = _uMech[i]; + _buf(mysend,14) = _uChem[i]; + _buf(mysend,15) = _uCG[i]; + _buf(mysend,16) = _uCGnew[i]; + const int j = _copylist(mysend); + + if(j>-1) { + _xw(i,0) = _x(j,0); + _xw(i,1) = _x(j,1); + _xw(i,2) = _x(j,2); + _vw(i,0) = _v(j,0); + _vw(i,1) = _v(j,1); + _vw(i,2) = _v(j,2); + _tagw[i] = _tag(j); + _typew[i] = _type(j); + _maskw[i] = _mask(j); + _imagew[i] = _image(j); + _dpdThetaw[i] = _dpdTheta(j); + _uCondw[i] = _uCond(j); + _uMechw[i] = _uMech(j); + _uChemw[i] = _uChem(j); + _uCGw[i] = _uCG(j); + _uCGneww[i] = _uCGnew(j); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) +{ + if(nsend > (int) (k_buf.view().dimension_0()*k_buf.view().dimension_1())/17) { + int newsize = nsend*17/k_buf.view().dimension_1()+1; + k_buf.resize(newsize,k_buf.view().dimension_1()); + } + if(space == Host) { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPHostType::fence(); + return nsend*17; + } else { + AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); + Kokkos::parallel_for(nsend,f); + LMPDeviceType::fence(); + return nsend*17; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + buf[m++] = h_uCG[i]; + buf[m++] = h_uCGnew[i]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +struct AtomVecDPDKokkos_UnpackExchangeFunctor { + typedef DeviceType device_type; + typedef ArrayTypes AT; + typename AT::t_x_array _x; + typename AT::t_v_array _v; + typename AT::t_tagint_1d _tag; + typename AT::t_int_1d _type; + typename AT::t_int_1d _mask; + typename AT::t_imageint_1d _image; + typename AT::t_efloat_1d _dpdTheta; + typename AT::t_efloat_1d _uCond; + typename AT::t_efloat_1d _uMech; + typename AT::t_efloat_1d _uChem; + typename AT::t_efloat_1d _uCG; + typename AT::t_efloat_1d _uCGnew; + + typename AT::t_xfloat_2d_um _buf; + typename AT::t_int_1d _nlocal; + int _dim; + X_FLOAT _lo,_hi; + + AtomVecDPDKokkos_UnpackExchangeFunctor( + const AtomKokkos* atom, + const typename AT::tdual_xfloat_2d buf, + typename AT::tdual_int_1d nlocal, + int dim, X_FLOAT lo, X_FLOAT hi): + _x(atom->k_x.view()), + _v(atom->k_v.view()), + _tag(atom->k_tag.view()), + _type(atom->k_type.view()), + _mask(atom->k_mask.view()), + _image(atom->k_image.view()), + _nlocal(nlocal.template view()),_dim(dim), + _lo(lo),_hi(hi){ + const size_t elements = 17; + const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; + + buffer_view(_buf,buf,maxsendlist,elements); + } + + KOKKOS_INLINE_FUNCTION + void operator() (const int &myrecv) const { + X_FLOAT x = _buf(myrecv,_dim+1); + if (x >= _lo && x < _hi) { + int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); + _x(i,0) = _buf(myrecv,1); + _x(i,1) = _buf(myrecv,2); + _x(i,2) = _buf(myrecv,3); + _v(i,0) = _buf(myrecv,4); + _v(i,1) = _buf(myrecv,5); + _v(i,2) = _buf(myrecv,6); + _tag[i] = _buf(myrecv,7); + _type[i] = _buf(myrecv,8); + _mask[i] = _buf(myrecv,9); + _image[i] = _buf(myrecv,10); + _dpdTheta[i] = _buf(myrecv,11); + _uCond[i] = _buf(myrecv,12); + _uMech[i] = _buf(myrecv,13); + _uChem[i] = _buf(myrecv,14); + _uCG[i] = _buf(myrecv,15); + _uCGnew[i] = _buf(myrecv,16); + } + } +}; + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { + if(space == Host) { + k_count.h_view(0) = nlocal; + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPHostType::fence(); + return k_count.h_view(0); + } else { + k_count.h_view(0) = nlocal; + k_count.modify(); + k_count.sync(); + AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); + Kokkos::parallel_for(nrecv/17,f); + LMPDeviceType::fence(); + k_count.modify(); + k_count.sync(); + + return k_count.h_view(0); + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + h_uCG[nlocal] = buf[m++]; + h_uCGnew[nlocal] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_restart(int i, double *buf) +{ + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + buf[m++] = h_x(i,0); + buf[m++] = h_x(i,1); + buf[m++] = h_x(i,2); + buf[m++] = ubuf(h_tag(i)).d; + buf[m++] = ubuf(h_type(i)).d; + buf[m++] = ubuf(h_mask(i)).d; + buf[m++] = ubuf(h_image(i)).d; + buf[m++] = h_v(i,0); + buf[m++] = h_v(i,1); + buf[m++] = h_v(i,2); + buf[m++] = h_dpdTheta[i]; + buf[m++] = h_uCond[i]; + buf[m++] = h_uMech[i]; + buf[m++] = h_uChem[i]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK ); + + int m = 1; + h_x(nlocal,0) = buf[m++]; + h_x(nlocal,1) = buf[m++]; + h_x(nlocal,2) = buf[m++]; + h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; + h_type(nlocal) = (int) ubuf(buf[m++]).i; + h_mask(nlocal) = (int) ubuf(buf[m++]).i; + h_image(nlocal) = (imageint) ubuf(buf[m++]).i; + h_v(nlocal,0) = buf[m++]; + h_v(nlocal,1) = buf[m++]; + h_v(nlocal,2) = buf[m++]; + h_dpdTheta[nlocal] = buf[m++]; + h_uCond[nlocal] = buf[m++]; + h_uMech[nlocal] = buf[m++]; + h_uChem[nlocal] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (ubuf(buf[m++]).i) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); + atomKK->modified(Host,ALL_MASK); + grow(0); + //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); + } + atomKK->modified(Host,ALL_MASK); + + tag[nlocal] = 0; + type[nlocal] = itype; + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + h_mask[nlocal] = 1; + h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | + ((tagint) IMGMAX << IMGBITS) | IMGMAX; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + h_rho[nlocal] = 0.0; + h_dpdTheta[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + h_duChem[nlocal] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, + char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + h_tag[nlocal] = ATOTAGINT(values[0]); + h_type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + h_dpdTheta[nlocal] = atof(values[2]); + if (h_dpdTheta[nlocal] <= 0) + error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); + + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + + h_image[nlocal] = imagetmp; + + h_mask[nlocal] = 1; + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + + h_rho[nlocal] = 0.0; + h_uCond[nlocal] = 0.0; + h_uMech[nlocal] = 0.0; + h_uChem[nlocal] = 0.0; + h_uCG[nlocal] = 0.0; + h_uCGnew[nlocal] = 0.0; + + atomKK->modified(Host,ALL_MASK); + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) +{ + h_dpdTheta(nlocal) = atof(values[0]); + + return 1; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag(i)).d; + buf[i][1] = ubuf(h_type(i)).d; + buf[i][2] = h_dpdTheta(i); + buf[i][3] = h_x(i,0); + buf[i][4] = h_x(i,1); + buf[i][5] = h_x(i,2); + buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; + buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; + buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) +{ + buf[0] = h_dpdTheta(i); + return 1; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4],buf[i][5], + (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, + (int) ubuf(buf[i][8]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e",buf[0]); + return 1; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecDPDKokkos::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); + if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax); + if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); + if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); + if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); + if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax); + if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax); + if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax); + if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax); + + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } else { + if (mask & X_MASK) atomKK->k_x.sync(); + if (mask & V_MASK) atomKK->k_v.sync(); + if (mask & F_MASK) atomKK->k_f.sync(); + if (mask & TAG_MASK) atomKK->k_tag.sync(); + if (mask & TYPE_MASK) atomKK->k_type.sync(); + if (mask & MASK_MASK) atomKK->k_mask.sync(); + if (mask & IMAGE_MASK) atomKK->k_image.sync(); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } else { + if ((mask & X_MASK) && atomKK->k_x.need_sync()) + perform_async_copy(atomKK->k_x,space); + if ((mask & V_MASK) && atomKK->k_v.need_sync()) + perform_async_copy(atomKK->k_v,space); + if ((mask & F_MASK) && atomKK->k_f.need_sync()) + perform_async_copy(atomKK->k_f,space); + if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) + perform_async_copy(atomKK->k_tag,space); + if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) + perform_async_copy(atomKK->k_type,space); + if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) + perform_async_copy(atomKK->k_mask,space); + if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) + perform_async_copy(atomKK->k_image,space); + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) +{ + if (space == Device) { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } else { + if (mask & X_MASK) atomKK->k_x.modify(); + if (mask & V_MASK) atomKK->k_v.modify(); + if (mask & F_MASK) atomKK->k_f.modify(); + if (mask & TAG_MASK) atomKK->k_tag.modify(); + if (mask & TYPE_MASK) atomKK->k_type.modify(); + if (mask & MASK_MASK) atomKK->k_mask.modify(); + if (mask & IMAGE_MASK) atomKK->k_image.modify(); + } +} + diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h new file mode 100644 index 0000000000..d108e58ae7 --- /dev/null +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -0,0 +1,135 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(dpd/kk,AtomVecDPDKokkos) + +#else + +#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H +#define LMP_ATOM_VEC_DPD_KOKKOS_H + +#include "atom_vec_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class AtomVecDPDKokkos : public AtomVecKokkos { + public: + AtomVecDPDKokkos(class LAMMPS *); + virtual ~AtomVecDPDKokkos() {} + void grow(int); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + int pack_comm_hybrid(int, int *, double *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int unpack_comm_hybrid(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, tagint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + void grow_reset(); + int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]); + void unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf); + int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]); + int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space); + void unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space); + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi); + int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space); + + void sync(ExecutionSpace space, unsigned int mask); + void modified(ExecutionSpace space, unsigned int mask); + void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; + double *duChem; + + protected: + DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem; + HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem; + + tagint *tag; + imageint *image; + int *type,*mask; + double **x,**v,**f; + + DAT::t_tagint_1d d_tag; + HAT::t_tagint_1d h_tag; + DAT::t_imageint_1d d_image; + HAT::t_imageint_1d h_image; + DAT::t_int_1d d_type, d_mask; + HAT::t_int_1d h_type, h_mask; + + DAT::t_x_array d_x; + DAT::t_v_array d_v; + DAT::t_f_array d_f; + HAT::t_x_array h_x; + HAT::t_v_array h_v; + HAT::t_f_array h_f; + + DAT::tdual_int_1d k_count; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ From 91e38720d5d69052cc92cd2344126b81d97c4aca Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 28 Nov 2016 14:25:02 -0700 Subject: [PATCH 004/439] Adding pair_exp6_rx_kokkos files --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/atom_kokkos.cpp | 57 ++ src/KOKKOS/atom_kokkos.h | 4 + src/KOKKOS/pair_exp6_rx_kokkos.cpp | 1060 ++++++++++++++++++++++++++++ src/KOKKOS/pair_exp6_rx_kokkos.h | 204 ++++++ src/USER-DPD/pair_exp6_rx.cpp | 2 + src/atom.h | 4 +- 7 files changed, 1331 insertions(+), 2 deletions(-) create mode 100644 src/KOKKOS/pair_exp6_rx_kokkos.cpp create mode 100644 src/KOKKOS/pair_exp6_rx_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 93adf58ef5..14a8a951ee 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -134,6 +134,8 @@ action pair_eam_alloy_kokkos.cpp pair_eam_alloy.cpp action pair_eam_alloy_kokkos.h pair_eam_alloy.h action pair_eam_fs_kokkos.cpp pair_eam_fs.cpp action pair_eam_fs_kokkos.h pair_eam_fs.h +action pair_exp6_rx_kokkos.cpp pair_exp6_rx.cpp +action pair_exp6_rx_kokkos.h pair_exp6_rx.h action pair_kokkos.h action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 577eff2364..4a7250e6ab 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -227,6 +227,63 @@ void AtomKokkos::grow(unsigned int mask){ } } +/* ---------------------------------------------------------------------- + add a custom variable with name of type flag = 0/1 for int/double + assumes name does not already exist + return index in ivector or dvector of its location +------------------------------------------------------------------------- */ + +int AtomKokkos::add_custom(const char *name, int flag) +{ + int index; + + if (flag == 0) { + index = nivector; + nivector++; + iname = (char **) memory->srealloc(iname,nivector*sizeof(char *), + "atom:iname"); + int n = strlen(name) + 1; + iname[index] = new char[n]; + strcpy(iname[index],name); + ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *), + "atom:ivector"); + memory->create(ivector[index],nmax,"atom:ivector"); + } else { + index = ndvector; + ndvector++; + dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *), + "atom:dname"); + int n = strlen(name) + 1; + dname[index] = new char[n]; + strcpy(dname[index],name); + memory->grow_kokkos(k_dvector,dvector,ndvector,nmax, + "atom:dvector"); + } + + return index; +} + +/* ---------------------------------------------------------------------- + remove a custom variable of type flag = 0/1 for int/double at index + free memory for vector and name and set ptrs to NULL + ivector/dvector and iname/dname lists never shrink +------------------------------------------------------------------------- */ + +void AtomKokkos::remove_custom(int flag, int index) +{ + if (flag == 0) { + memory->destroy(ivector[index]); + ivector[index] = NULL; + delete [] iname[index]; + iname[index] = NULL; + } else { + //memory->destroy_kokkos(dvector); + dvector[index] = NULL; + delete [] dname[index]; + dname[index] = NULL; + } +} + /* ---------------------------------------------------------------------- */ void AtomKokkos::deallocate_topology() diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index f31c26e01f..cf454bcd0c 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -51,6 +51,8 @@ class AtomKokkos : public Atom { DAT::tdual_int_2d k_improper_type; DAT::tdual_tagint_2d k_improper_atom1, k_improper_atom2, k_improper_atom3, k_improper_atom4; + DAT::tdual_float_2d k_dvector; + // USER-DPD package DAT::tdual_efloat_1d k_uCond, k_uMech, k_uChem, k_uCG, k_uCGnew, @@ -66,6 +68,8 @@ class AtomKokkos : public Atom { void sync_overlapping_device(const ExecutionSpace space, unsigned int mask); virtual void sort(); virtual void grow(unsigned int mask); + int add_custom(const char *, int); + void remove_custom(int, int); virtual void deallocate_topology(); void sync_modify(ExecutionSpace, unsigned int, unsigned int); private: diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp new file mode 100644 index 0000000000..aa37c8375d --- /dev/null +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -0,0 +1,1060 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_exp6_rx_kokkos.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neigh_list.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "error.h" +#include "modify.h" +#include "fix.h" +#include + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +#define MAXLINE 1024 +#define DELTA 4 + +#define oneFluidApproxParameter (-1) +#define isOneFluidApprox(_site) ( (_site) == oneFluidApproxParameter ) + +#define exp6PotentialType (1) +#define isExp6PotentialType(_type) ( (_type) == exp6PotentialType ) + +/* ---------------------------------------------------------------------- */ + +template +PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +PairExp6rxKokkos::~PairExp6rxKokkos() +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL) no_virial_fdotr_compute = 1; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.d_view; + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.d_view; + } + + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + dvector = atomKK->k_dvector.view(); + nlocal = atom->nlocal; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + special_coul[0] = force->special_coul[0]; + special_coul[1] = force->special_coul[1]; + special_coul[2] = force->special_coul[2]; + special_coul[3] = force->special_coul[3]; + newton_pair = force->newton_pair; + + copymode = 1; + + // Initialize the Exp6 parameter data for both the local + // and ghost atoms. Make the parameter data persistent + // and exchange like any other atom property later. + + { + const int np_total = nlocal + atom->nghost; + + PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); + PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); + PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); + PairExp6ParamData.fraction1 = typename AT::t_float_1d("PairExp6ParamData.fraction1" ,np_total); + PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); + PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); + PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); + PairExp6ParamData.fraction2 = typename AT::t_float_1d("PairExp6ParamData.fraction2" ,np_total); + PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); + PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); + PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); + PairExp6ParamData.fractionOld1 = typename AT::t_float_1d("PairExp6ParamData.fractionOld1",np_total); + PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); + PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); + PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); + PairExp6ParamData.fractionOld2 = typename AT::t_float_1d("PairExp6ParamData.fractionOld2",np_total); + + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + } + + int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + if (evflag) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + copymode = 0; +} + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxgetParamsEXP6, const int &i) const { + getParamsEXP6 (i, PairExp6ParamData.epsilon1[i], + PairExp6ParamData.alpha1[i], + PairExp6ParamData.rm1[i], + PairExp6ParamData.fraction1[i], + PairExp6ParamData.epsilon2[i], + PairExp6ParamData.alpha2[i], + PairExp6ParamData.rm2[i], + PairExp6ParamData.fraction2[i], + PairExp6ParamData.epsilonOld1[i], + PairExp6ParamData.alphaOld1[i], + PairExp6ParamData.rmOld1[i], + PairExp6ParamData.fractionOld1[i], + PairExp6ParamData.epsilonOld2[i], + PairExp6ParamData.alphaOld2[i], + PairExp6ParamData.rmOld2[i], + PairExp6ParamData.fractionOld2[i]); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { + int i,j,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; + double rsq,r2inv,r6inv,forceExp6,factor_lj; + double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc; + double rm2ij,rm6ij; + double r,rexp; + + double alphaOld12_ij, rmOld12_ij, epsilonOld12_ij; + double alphaOld21_ij, rmOld21_ij, epsilonOld21_ij; + double alpha12_ij, rm12_ij, epsilon12_ij; + double alpha21_ij, rm21_ij, epsilon21_ij; + double rminv, buck1, buck2; + double epsilonOld1_i,alphaOld1_i,rmOld1_i; + double epsilonOld1_j,alphaOld1_j,rmOld1_j; + double epsilonOld2_i,alphaOld2_i,rmOld2_i; + double epsilonOld2_j,alphaOld2_j,rmOld2_j; + double epsilon1_i,alpha1_i,rm1_i; + double epsilon1_j,alpha1_j,rm1_j; + double epsilon2_i,alpha2_i,rm2_i; + double epsilon2_j,alpha2_j,rm2_j; + double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21; + double evdwlEXP6_12, evdwlEXP6_21; + double fractionOld1_i, fractionOld1_j; + double fractionOld2_i, fractionOld2_j; + double fraction1_i, fraction1_j; + double fraction2_i, fraction2_j; + + const int nRep = 12; + const double shift = 1.05; + double rin1, aRep, uin1, win1, uin1rep, rin1exp, rin6, rin6inv; + + evdwlOld = 0.0; + evdwl = 0.0; + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + { + epsilon1_i = PairExp6ParamData.epsilon1[i]; + alpha1_i = PairExp6ParamData.alpha1[i]; + rm1_i = PairExp6ParamData.rm1[i]; + fraction1_i = PairExp6ParamData.fraction1[i]; + epsilon2_i = PairExp6ParamData.epsilon2[i]; + alpha2_i = PairExp6ParamData.alpha2[i]; + rm2_i = PairExp6ParamData.rm2[i]; + fraction2_i = PairExp6ParamData.fraction2[i]; + epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; + alphaOld1_i = PairExp6ParamData.alphaOld1[i]; + rmOld1_i = PairExp6ParamData.rmOld1[i]; + fractionOld1_i = PairExp6ParamData.fractionOld1[i]; + epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; + alphaOld2_i = PairExp6ParamData.alphaOld2[i]; + rmOld2_i = PairExp6ParamData.rmOld2[i]; + fractionOld2_i = PairExp6ParamData.fractionOld2[i]; + } + + for (jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + + r = sqrt(rsq); + rCut2inv = 1.0/cutsq[itype][jtype]; + rCut6inv = rCut2inv*rCut2inv*rCut2inv; + rCut = sqrt(cutsq[itype][jtype]); + rCutInv = 1.0/rCut; + + // + // A. Compute the exp-6 potential + // + + // A1. Get alpha, epsilon and rm for particle j + + { + epsilon1_j = PairExp6ParamData.epsilon1[j]; + alpha1_j = PairExp6ParamData.alpha1[j]; + rm1_j = PairExp6ParamData.rm1[j]; + fraction1_j = PairExp6ParamData.fraction1[j]; + epsilon2_j = PairExp6ParamData.epsilon2[j]; + alpha2_j = PairExp6ParamData.alpha2[j]; + rm2_j = PairExp6ParamData.rm2[j]; + fraction2_j = PairExp6ParamData.fraction2[j]; + epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; + alphaOld1_j = PairExp6ParamData.alphaOld1[j]; + rmOld1_j = PairExp6ParamData.rmOld1[j]; + fractionOld1_j = PairExp6ParamData.fractionOld1[j]; + epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; + alphaOld2_j = PairExp6ParamData.alphaOld2[j]; + rmOld2_j = PairExp6ParamData.rmOld2[j]; + fractionOld2_j = PairExp6ParamData.fractionOld2[j]; + } + + // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair + alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); + rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j); + epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j); + alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j); + rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j); + epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j); + + alpha12_ij = sqrt(alpha1_i*alpha2_j); + rm12_ij = 0.5*(rm1_i + rm2_j); + epsilon12_ij = sqrt(epsilon1_i*epsilon2_j); + alpha21_ij = sqrt(alpha2_i*alpha1_j); + rm21_ij = 0.5*(rm2_i + rm1_j); + epsilon21_ij = sqrt(epsilon2_i*epsilon1_j); + + if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){ + if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0) + error->all(FLERR,"alpha_ij is 6.0 in pair exp6"); + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld12_ij; + buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0); + rexp = expValue(alphaOld12_ij*(1.0-r*rminv)); + rm2ij = rmOld12_ij*rmOld12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld12_ij; + urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij); + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = -double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld21_ij; + buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0); + buck2 = 6.0*alphaOld21_ij; + rexp = expValue(alphaOld21_ij*(1.0-r*rminv)); + rm2ij = rmOld21_ij*rmOld21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld21_ij; + urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = -double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + if (isite1 == isite2) + evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12; + else + evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*evdwlOldEXP6_21; + + evdwlOld *= factor_lj; + + uCG[i] += 0.5*evdwlOld; + if (newton_pair || j < nlocal) + uCG[j] += 0.5*evdwlOld; + } + + if(rm12_ij!=0.0 && rm21_ij!=0.0){ + if(alpha21_ij == 6.0 || alpha12_ij == 6.0) + error->all(FLERR,"alpha_ij is 6.0 in pair exp6"); + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rm12_ij; + buck1 = epsilon12_ij / (alpha12_ij - 6.0); + buck2 = 6.0*alpha12_ij; + rexp = expValue(alpha12_ij*(1.0-r*rminv)); + rm2ij = rm12_ij*rm12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm12_ij*func_rin(alpha12_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + rminv = 1.0/rm21_ij; + buck1 = epsilon21_ij / (alpha21_ij - 6.0); + buck2 = 6.0*alpha21_ij; + rexp = expValue(alpha21_ij*(1.0-r*rminv)); + rm2ij = rm21_ij*rm21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm21_ij*func_rin(alpha21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = -buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) - rin1*durc; + + aRep = -1.0*win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // + // Apply Mixing Rule to get the overall force for the CG pair + // + if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12; + else fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*fpairOldEXP6_21; + + f(i,0) += delx*fpair; + f(i,1) += dely*fpair; + f(i,2) += delz*fpair; + if (newton_pair || j < nlocal) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + + if (isite1 == isite2) evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12; + else evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12 + sqrt(fraction2_i*fraction1_j)*evdwlEXP6_21; + evdwl *= factor_lj; + + uCGnew[i] += 0.5*evdwl; + if (newton_pair || j < nlocal) + uCGnew[j] += 0.5*evdwl; + evdwl = evdwlOld; + //if (vflag_either || eflag_atom) + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + } +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairExp6rxCompute(), ii, ev); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); + + memory->create(cut,n+1,n+1,"pair:cut_lj"); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::read_file(char *file) +{ + int params_per_line = 5; + char **words = new char*[params_per_line+1]; + + memory->sfree(params); + params = NULL; + nparams = maxparam = 0; + + // open file on proc 0 + + FILE *fp; + fp = NULL; + if (comm->me == 0) { + fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open exp6/rx potential file %s",file); + error->one(FLERR,str); + } + } + + // read each set of params from potential file + // one set of params can span multiple lines + + int n,nwords,ispecies; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in exp6/rx potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + for (ispecies = 0; ispecies < nspecies; ispecies++) + if (strcmp(words[0],&atom->dname[ispecies][0]) == 0) break; + if (ispecies == nspecies) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + memory->grow_kokkos(k_params,params,maxparam, + "pair:params"); + } + + params[nparams].ispecies = ispecies; + + n = strlen(&atom->dname[ispecies][0]) + 1; + params[nparams].name = new char[n]; + strcpy(params[nparams].name,&atom->dname[ispecies][0]); + + n = strlen(words[1]) + 1; + params[nparams].potential = new char[n]; + strcpy(params[nparams].potential,words[1]); + if (strcmp(params[nparams].potential,"exp6") == 0){ + params[nparams].alpha = atof(words[2]); + params[nparams].epsilon = atof(words[3]); + params[nparams].rm = atof(words[4]); + if (params[nparams].epsilon <= 0.0 || params[nparams].rm <= 0.0 || + params[nparams].alpha < 0.0) + error->all(FLERR,"Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative."); + } else { + error->all(FLERR,"Illegal exp6/rx parameters. Interaction potential does not exist."); + } + nparams++; + } + + delete [] words; + + k_params.template modify(); + k_params.template sync(); + d_params = k_params.template view(); +} + +/* ---------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::setup() +{ + int i,j,n; + + // set mol2param for all combinations + // must be a single exact match to lines read from file + + memory->destroy_kokkos(k_mol2param,mol2param); + memory->create_kokkos(k_mol2param,mol2param,nspecies,"pair:mol2param"); + + for (i = 0; i < nspecies; i++) { + n = -1; + for (j = 0; j < nparams; j++) { + if (i == params[j].ispecies) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = j; + } + } + mol2param[i] = n; + } + + k_mol2param.template modify(); + k_mol2param.template sync(); + d_mol2param = k_mol2param.template view(); + + neighflag = lmp->kokkos->neighflag; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm1, double &fraction1,double &epsilon2,double &alpha2,double &rm2,double &fraction2,double &epsilon1_old,double &alpha1_old,double &rm1_old, double &fraction1_old,double &epsilon2_old,double &alpha2_old,double &rm2_old,double &fraction2_old) const +{ + int iparam, jparam; + double rmi, rmj, rmij, rm3ij; + double epsiloni, epsilonj, epsilonij; + double alphai, alphaj, alphaij; + double epsilon_old, rm3_old, alpha_old; + double epsilon, rm3, alpha; + double fractionOFA, fractionOFA_old; + double nTotalOFA, nTotalOFA_old; + double nTotal, nTotal_old; + double xMolei, xMolej, xMolei_old, xMolej_old; + + rm3 = 0.0; + epsilon = 0.0; + alpha = 0.0; + epsilon_old = 0.0; + rm3_old = 0.0; + alpha_old = 0.0; + fractionOFA = 0.0; + fractionOFA_old = 0.0; + nTotalOFA = 0.0; + nTotalOFA_old = 0.0; + nTotal = 0.0; + nTotal_old = 0.0; + + // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + nTotal += dvector(ispecies,id); + nTotal_old += dvector(ispecies+nspecies,id); + + iparam = mol2param[ispecies]; + + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + nTotalOFA_old += dvector(ispecies+nspecies,id); + nTotalOFA += dvector(ispecies,id); + } + } + if(nTotal < 1e-8 || nTotal_old < 1e-8) + error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + + // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) + fractionOFA_old = nTotalOFA_old / nTotal_old; + fractionOFA = nTotalOFA / nTotal; + + for (int ispecies = 0; ispecies < nspecies; ispecies++) { + iparam = mol2param[ispecies]; + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + + // If Site1 matches a pure species, then grab the parameters + if (isite1 == d_params[iparam].ispecies){ + rm1_old = d_params[iparam].rm; + rm1 = d_params[iparam].rm; + epsilon1_old = d_params[iparam].epsilon; + epsilon1 = d_params[iparam].epsilon; + alpha1_old = d_params[iparam].alpha; + alpha1 = d_params[iparam].alpha; + + // Compute the mole fraction of Site1 + fraction1_old = dvector(ispecies+nspecies,id)/nTotal_old; + fraction1 = dvector(ispecies,id)/nTotal; + } + + // If Site2 matches a pure species, then grab the parameters + if (isite2 == d_params[iparam].ispecies){ + rm2_old = d_params[iparam].rm; + rm2 = d_params[iparam].rm; + epsilon2_old = d_params[iparam].epsilon; + epsilon2 = d_params[iparam].epsilon; + alpha2_old = d_params[iparam].alpha; + alpha2 = d_params[iparam].alpha; + + // Compute the mole fraction of Site2 + fraction2_old = dvector(ispecies+nspecies,id)/nTotal_old; + fraction2 = dvector(ispecies,id)/nTotal; + } + + // If Site1 or Site2 matches is a fluid, then compute the paramters + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + rmi = d_params[iparam].rm; + epsiloni = d_params[iparam].epsilon; + alphai = d_params[iparam].alpha; + xMolei = dvector(ispecies,id)/nTotalOFA; + xMolei_old = dvector(ispecies+nspecies,id)/nTotalOFA_old; + + for (int jspecies = 0; jspecies < nspecies; jspecies++) { + jparam = mol2param[jspecies]; + if (jparam < 0 || d_params[jparam].potentialType != exp6PotentialType ) continue; + if (isite1 == d_params[jparam].ispecies || isite2 == d_params[jparam].ispecies) continue; + rmj = d_params[jparam].rm; + epsilonj = d_params[jparam].epsilon; + alphaj = d_params[jparam].alpha; + xMolej = dvector(jspecies,id)/nTotalOFA; + xMolej_old = dvector(jspecies+nspecies,id)/nTotalOFA_old; + + rmij = (rmi+rmj)/2.0; + rm3ij = rmij*rmij*rmij; + epsilonij = sqrt(epsiloni*epsilonj); + alphaij = sqrt(alphai*alphaj); + + if(fractionOFA_old > 0.0){ + rm3_old += xMolei_old*xMolej_old*rm3ij; + epsilon_old += xMolei_old*xMolej_old*rm3ij*epsilonij; + alpha_old += xMolei_old*xMolej_old*rm3ij*epsilonij*alphaij; + } + if(fractionOFA > 0.0){ + rm3 += xMolei*xMolej*rm3ij; + epsilon += xMolei*xMolej*rm3ij*epsilonij; + alpha += xMolei*xMolej*rm3ij*epsilonij*alphaij; + } + } + } + } + + if (isOneFluidApprox(isite1)){ + rm1 = cbrt(rm3); + if(rm1 < 1e-16) { + rm1 = 0.0; + epsilon1 = 0.0; + alpha1 = 0.0; + } else { + epsilon1 = epsilon / rm3; + alpha1 = alpha / epsilon1 / rm3; + } + + fraction1 = fractionOFA; + + rm1_old = cbrt(rm3_old); + if(rm1_old < 1e-16) { + rm1_old = 0.0; + epsilon1_old = 0.0; + alpha1_old = 0.0; + } else { + epsilon1_old = epsilon_old / rm3_old; + alpha1_old = alpha_old / epsilon1_old / rm3_old; + } + fraction1_old = fractionOFA_old; + + // Fuchslin-Like Exp-6 Scaling + double powfuch = 0.0; + if(fuchslinEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon1 = 0.0; + else epsilon1 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon1_old = 0.0; + else epsilon1_old *= 1.0/powfuch; + + } else { + epsilon1 *= pow(nTotalOFA,fuchslinEpsilon); + epsilon1_old *= pow(nTotalOFA_old,fuchslinEpsilon); + } + + if(fuchslinR < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinR); + if(powfuch<1e-15) rm1 = 0.0; + else rm1 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinR); + if(powfuch<1e-15) rm1_old = 0.0; + else rm1_old *= 1.0/powfuch; + + } else { + rm1 *= pow(nTotalOFA,fuchslinR); + rm1_old *= pow(nTotalOFA_old,fuchslinR); + } + } + + if (isOneFluidApprox(isite2)){ + rm2 = cbrt(rm3); + if(rm2 < 1e-16) { + rm2 = 0.0; + epsilon2 = 0.0; + alpha2 = 0.0; + } else { + epsilon2 = epsilon / rm3; + alpha2 = alpha / epsilon2 / rm3; + } + fraction2 = fractionOFA; + + rm2_old = cbrt(rm3_old); + if(rm2_old < 1e-16) { + rm2_old = 0.0; + epsilon2_old = 0.0; + alpha2_old = 0.0; + } else { + epsilon2_old = epsilon_old / rm3_old; + alpha2_old = alpha_old / epsilon2_old / rm3_old; + } + fraction2_old = fractionOFA_old; + + // Fuchslin-Like Exp-6 Scaling + double powfuch = 0.0; + if(fuchslinEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon2 = 0.0; + else epsilon2 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + if(powfuch<1e-15) epsilon2_old = 0.0; + else epsilon2_old *= 1.0/powfuch; + + } else { + epsilon2 *= pow(nTotalOFA,fuchslinEpsilon); + epsilon2_old *= pow(nTotalOFA_old,fuchslinEpsilon); + } + + if(fuchslinR < 0.0){ + powfuch = pow(nTotalOFA,-fuchslinR); + if(powfuch<1e-15) rm2 = 0.0; + else rm2 *= 1.0/powfuch; + + powfuch = pow(nTotalOFA_old,-fuchslinR); + if(powfuch<1e-15) rm2_old = 0.0; + else rm2_old *= 1.0/powfuch; + + } else { + rm2 *= pow(nTotalOFA,fuchslinR); + rm2_old *= pow(nTotalOFA_old,fuchslinR); + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +double PairExp6rxKokkos::func_rin(const double &alpha) const +{ + double function; + + const double a = 3.7682065; + const double b = -1.4308614; + + function = a+b*sqrt(alpha); + function = expValue(function); + + return function; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +double PairExp6rxKokkos::expValue(double value) const +{ + double returnValue; + if(value < DBL_MIN_EXP) returnValue = 0.0; + else returnValue = exp(value); + + return returnValue; +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int VFLAG = vflag_either; + + // The eatom and vatom arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > v_eatom = k_eatom.view(); + Kokkos::View::value> > v_vatom = k_vatom.view(); + + if (EFLAG) { + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; + } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int PairExp6rxKokkos::sbmask(const int& j) const { + return j >> SBBITS & 3; +} + +namespace LAMMPS_NS { +template class PairExp6rxKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairExp6rxKokkos; +#endif +} \ No newline at end of file diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h new file mode 100644 index 0000000000..4ff055123c --- /dev/null +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -0,0 +1,204 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(exp6/rx/kk,PairExp6rxKokkos) +PairStyle(exp6/rx/kk/device,PairExp6rxKokkos) +PairStyle(exp6/rx/kk/host,PairExp6rxKokkos) + +#else + +#ifndef LMP_PAIR_EXP6_RX_KOKKOS_H +#define LMP_PAIR_EXP6_RX_KOKKOS_H + +#include "pair_exp6_rx.h" +#include "kokkos_type.h" +#include "pair_kokkos.h" + +namespace LAMMPS_NS { + +// Create a structure to hold the parameter data for all +// local and neighbor particles. Pack inside this struct +// to avoid any name clashes. + +template +struct PairExp6ParamDataTypeKokkos +{ + typedef ArrayTypes AT; + + int n; + typename AT::t_float_1d epsilon1, alpha1, rm1, fraction1, + epsilon2, alpha2, rm2, fraction2, + epsilonOld1, alphaOld1, rmOld1, fractionOld1, + epsilonOld2, alphaOld2, rmOld2, fractionOld2; + + // Default constructor -- nullify everything. + PairExp6ParamDataTypeKokkos(void) + : n(0) + {} +}; + +struct TagPairExp6rxgetParamsEXP6{}; + +template +struct TagPairExp6rxCompute{}; + +template +class PairExp6rxKokkos : public PairExp6rx { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + PairExp6rxKokkos(class LAMMPS *); + virtual ~PairExp6rxKokkos(); + virtual void compute(int, int); + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxCompute, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxCompute, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxgetParamsEXP6, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const; + + KOKKOS_INLINE_FUNCTION + int sbmask(const int& j) const; + + protected: + int eflag,vflag; + int nlocal,newton_pair,neighflag; + double special_coul[4]; + double special_lj[4]; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + typename AT::t_efloat_1d uCG, uCGnew; + typename AT::t_float_2d dvector; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + DAT::t_efloat_1d d_eatom; + DAT::t_virial_array d_vatom; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + PairExp6ParamDataTypeKokkos PairExp6ParamData; + + void allocate(); + DAT::tdual_int_1d k_mol2param; // mapping from molecule to parameters + typename AT::t_int_1d_randomread d_mol2param; + + typedef Kokkos::DualView tdual_param_1d; + typedef typename tdual_param_1d::t_dev_const_randomread t_param_1d_randomread; + + tdual_param_1d k_params; // parameter set for an I-J-K interaction + t_param_1d_randomread d_params; // parameter set for an I-J-K interaction + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + + void read_file(char *); + void setup(); + + KOKKOS_INLINE_FUNCTION + void getParamsEXP6(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + + KOKKOS_INLINE_FUNCTION + double func_rin(const double &) const; + + KOKKOS_INLINE_FUNCTION + double expValue(const double) const; + + friend void pair_virial_fdotr_compute(PairExp6rxKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: alpha_ij is 6.0 in pair exp6 + +Self-explanatory + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: PairExp6rxKokkos requires a fix rx command + +The fix rx command must come before the pair style command in the input file + +E: There are no rx species specified + +There must be at least one species specified through the fix rx command + +E: Site1 name not recognized in pair coefficients + +The site1 keyword does not match the species keywords specified throug the fix rx command + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open exp6/rx potential file %s + +Self-explanatory + +E: Incorrect format in exp6/rx potential file + +Self-explanatory + +E: Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative. + +Self-explanatory + +E: Illegal exp6/rx parameters. Interaction potential does not exist. + +Self-explanatory + +E: Potential file has duplicate entry. + +Self-explanatory + +E: The number of molecules in CG particle is less than 1e-8. + +Self-explanatory. Check the species concentrations have been properly set +and check the reaction kinetic solver parameters in fix rx to more for +sufficient accuracy. + + +*/ diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 9af28026ae..2643c9ec04 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -77,6 +77,8 @@ PairExp6rx::PairExp6rx(LAMMPS *lmp) : Pair(lmp) PairExp6rx::~PairExp6rx() { + if (copymode) return; + for (int i=0; i < nparams; ++i) { delete[] params[i].name; delete[] params[i].potential; diff --git a/src/atom.h b/src/atom.h index 9abbb49569..de7cda06ac 100644 --- a/src/atom.h +++ b/src/atom.h @@ -255,8 +255,8 @@ class Atom : protected Pointers { void update_callback(int); int find_custom(const char *, int &); - int add_custom(const char *, int); - void remove_custom(int, int); + virtual int add_custom(const char *, int); + virtual void remove_custom(int, int); virtual void sync_modify(ExecutionSpace, unsigned int, unsigned int) {} From 6d94439cfe6f9f4cfd00a04b7e45d89693ffac46 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 28 Nov 2016 14:42:47 -0700 Subject: [PATCH 005/439] Integrating pair_dpd_fdt_energy_kokkos files --- src/KOKKOS/Install.sh | 2 ++ src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.cpp | 0 src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.h | 0 src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++++ 4 files changed, 6 insertions(+) rename src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.cpp (100%) rename src/{USER-DPD => KOKKOS}/pair_dpd_fdt_energy_kokkos.h (100%) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 14a8a951ee..7e46b52c2b 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -128,6 +128,8 @@ action pair_coul_long_kokkos.cpp pair_coul_long.cpp action pair_coul_long_kokkos.h pair_coul_long.h action pair_coul_wolf_kokkos.cpp action pair_coul_wolf_kokkos.h +action pair_dpd_fdt_energy_kokkos.cpp pair_dpd_fdt_energy.cpp +action pair_dpd_fdt_energy_kokkos.h pair_dpd_fdt_energy.h action pair_eam_kokkos.cpp pair_eam.cpp action pair_eam_kokkos.h pair_eam.h action pair_eam_alloy_kokkos.cpp pair_eam_alloy.cpp diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp similarity index 100% rename from src/USER-DPD/pair_dpd_fdt_energy_kokkos.cpp rename to src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp diff --git a/src/USER-DPD/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h similarity index 100% rename from src/USER-DPD/pair_dpd_fdt_energy_kokkos.h rename to src/KOKKOS/pair_dpd_fdt_energy_kokkos.h diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index aa37c8375d..754fa4667d 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -11,6 +11,10 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (Sandia) +------------------------------------------------------------------------- */ + #include #include #include From 6e6776f39635b1b69dab532bced2b0d95f150d62 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 30 Nov 2016 16:25:07 -0500 Subject: [PATCH 006/439] Finish moving/integrating atom_vec_dpd_kokkos into the Kokkos package --- src/KOKKOS/Install.sh | 2 + src/USER-DPD/atom_vec_dpd_kokkos.cpp | 1874 -------------------------- src/USER-DPD/atom_vec_dpd_kokkos.h | 135 -- 3 files changed, 2 insertions(+), 2009 deletions(-) delete mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.cpp delete mode 100644 src/USER-DPD/atom_vec_dpd_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 7e46b52c2b..1381a1978c 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -47,6 +47,8 @@ action atom_vec_bond_kokkos.cpp atom_vec_bond.cpp action atom_vec_bond_kokkos.h atom_vec_bond.h action atom_vec_charge_kokkos.cpp action atom_vec_charge_kokkos.h +action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp +action atom_vec_dpd_kokkos.h atom_vec_dpd.h action atom_vec_full_kokkos.cpp atom_vec_full.cpp action atom_vec_full_kokkos.h atom_vec_full.h action atom_vec_kokkos.cpp diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.cpp b/src/USER-DPD/atom_vec_dpd_kokkos.cpp deleted file mode 100644 index c79559172f..0000000000 --- a/src/USER-DPD/atom_vec_dpd_kokkos.cpp +++ /dev/null @@ -1,1874 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include "atom_vec_dpd_kokkos.h" -#include "atom_kokkos.h" -#include "comm_kokkos.h" -#include "domain.h" -#include "modify.h" -#include "fix.h" -#include "atom_masks.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; - -#define DELTA 10000 - -/* ---------------------------------------------------------------------- */ - -AtomVecDPDKokkos::AtomVecDPDKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) -{ - molecular = 0; - mass_type = 1; - - comm_x_only = comm_f_only = 0; - size_forward = 7; - size_reverse = 3; - size_border = 12; - size_velocity = 3; - size_data_atom = 6; - size_data_vel = 4; - xcol_data = 4; - - atom->rho_flag = 1; - atom->dpd_flag = 1; - - k_count = DAT::tdual_int_1d("atom::k_count",1); - atomKK = (AtomKokkos *) atom; - commKK = (CommKokkos *) comm; -} - -/* ---------------------------------------------------------------------- - grow atom arrays - n = 0 grows arrays by DELTA - n > 0 allocates arrays to size n -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::grow(int n) -{ - if (n == 0) nmax += DELTA; - else nmax = n; - atomKK->nmax = nmax; - if (nmax < 0 || nmax > MAXSMALLINT) - error->one(FLERR,"Per-processor system is too big"); - - sync(Device,ALL_MASK); - modified(Device,ALL_MASK); - - memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); - memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); - memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); - memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); - - memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); - memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); - memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); - - - memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho"); - memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta"); - memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond"); - memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech"); - memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem"); - memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG"); - memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); - memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); - - grow_reset(); - sync(Host,ALL_MASK); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); -} - -/* ---------------------------------------------------------------------- - reset local array ptrs -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::grow_reset() -{ - tag = atomKK->tag; - d_tag = atomKK->k_tag.d_view; - h_tag = atomKK->k_tag.h_view; - - type = atomKK->type; - d_type = atomKK->k_type.d_view; - h_type = atomKK->k_type.h_view; - mask = atomKK->mask; - d_mask = atomKK->k_mask.d_view; - h_mask = atomKK->k_mask.h_view; - image = atomKK->image; - d_image = atomKK->k_image.d_view; - h_image = atomKK->k_image.h_view; - - x = atomKK->x; - d_x = atomKK->k_x.d_view; - h_x = atomKK->k_x.h_view; - v = atomKK->v; - d_v = atomKK->k_v.d_view; - h_v = atomKK->k_v.h_view; - f = atomKK->f; - d_f = atomKK->k_f.d_view; - h_f = atomKK->k_f.h_view; - - rho = atomKK->rho; - d_rho = atomKK->k_rho.d_view; - h_rho = atomKK->k_rho.h_view; - dpdTheta = atomKK->dpdTheta; - d_dpdTheta = atomKK->k_dpdTheta.d_view; - h_dpdTheta = atomKK->k_dpdTheta.h_view; - uCond = atomKK->uCond; - d_uCond = atomKK->k_uCond.d_view;; - h_uCond = atomKK->k_uCond.h_view; - uMech = atomKK->uMech; - d_uMech = atomKK->k_uMech.d_view;; - h_uMech = atomKK->k_uMech.h_view; - uChem = atomKK->uChem; - d_uChem = atomKK->k_uChem.d_view;; - h_uChem = atomKK->k_uChem.h_view; - uCG = atomKK->uCG; - d_uCG = atomKK->k_uCG.d_view;; - h_uCG = atomKK->k_uCG.h_view; - uCGnew = atomKK->uCGnew; - d_uCGnew = atomKK->k_uCGnew.d_view;; - h_uCGnew = atomKK->k_uCGnew.h_view; - duChem = atomKK->duChem; - d_duChem = atomKK->k_duChem.d_view;; - h_duChem = atomKK->k_duChem.h_view; -} - -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::copy(int i, int j, int delflag) -{ - h_tag[j] = h_tag[i]; - h_type[j] = h_type[i]; - mask[j] = mask[i]; - h_image[j] = h_image[i]; - h_x(j,0) = h_x(i,0); - h_x(j,1) = h_x(i,1); - h_x(j,2) = h_x(i,2); - h_v(j,0) = h_v(i,0); - h_v(j,1) = h_v(i,1); - h_v(j,2) = h_v(i,2); - h_dpdTheta[j] = h_dpdTheta[i]; - h_uCond[j] = h_uCond[i]; - h_uMech[j] = h_uMech[i]; - h_uChem[j] = h_uChem[i]; - h_uCG[j] = h_uCG[i]; - h_uCGnew[j] = h_uCGnew[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackComm { - typedef DeviceType device_type; - - typename ArrayTypes::t_x_array_randomread _x; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; - typename ArrayTypes::t_xfloat_2d_um _buf; - typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; - X_FLOAT _pbc[6]; - - AtomVecDPDKokkos_PackComm( - const typename DAT::tdual_x_array &x, - const typename DAT::tdual_efloat_1d &dpdTheta, - const typename DAT::tdual_efloat_1d &uCond, - const typename DAT::tdual_efloat_1d &uMech, - const typename DAT::tdual_efloat_1d &uChem, - const typename DAT::tdual_xfloat_2d &buf, - const typename DAT::tdual_int_2d &list, - const int & iswap, - const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, - const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): - _x(x.view()), - _dpdTheta(dpdTheta.view()), - _uCond(uCond.view()), - _uMech(uMech.view()), - _uChem(uChem.view()), - _list(list.view()),_iswap(iswap), - _xprd(xprd),_yprd(yprd),_zprd(zprd), - _xy(xy),_xz(xz),_yz(yz) { - const size_t maxsend = (buf.view().dimension_0()*buf.view().dimension_1())/3; - const size_t elements = 3; - buffer_view(_buf,buf,maxsend,elements); - _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; - _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; - }; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _buf(i,0) = _x(j,0); - _buf(i,1) = _x(j,1); - _buf(i,2) = _x(j,2); - } else { - if (TRICLINIC == 0) { - _buf(i,0) = _x(j,0) + _pbc[0]*_xprd; - _buf(i,1) = _x(j,1) + _pbc[1]*_yprd; - _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; - } else { - _buf(i,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; - _buf(i,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; - _buf(i,2) = _x(j,2) + _pbc[2]*_zprd; - } - } - _buf(i,3) = _dpdTheta(j); - _buf(i,4) = _uCond(j); - _buf(i,5) = _uMech(j); - _buf(i,6) = _uChem(j); - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, - const DAT::tdual_int_2d &list, - const int & iswap, - const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, - const int* const pbc) -{ - // Check whether to always run forward communication on the host - // Choose correct forward PackComm kernel - - if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPHostType::fence(); - } else { - sync(Device,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPDeviceType::fence(); - } - - return n*size_forward; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackCommSelf { - typedef DeviceType device_type; - - typename ArrayTypes::t_x_array_randomread _x; - typename ArrayTypes::t_x_array _xw; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; - int _nfirst; - typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - X_FLOAT _xprd,_yprd,_zprd,_xy,_xz,_yz; - X_FLOAT _pbc[6]; - - AtomVecDPDKokkos_PackCommSelf( - const typename DAT::tdual_x_array &x, - const typename DAT::tdual_efloat_1d &dpdTheta, - const typename DAT::tdual_efloat_1d &uCond, - const typename DAT::tdual_efloat_1d &uMech, - const typename DAT::tdual_efloat_1d &uChem, - const int &nfirst, - const typename DAT::tdual_int_2d &list, - const int & iswap, - const X_FLOAT &xprd, const X_FLOAT &yprd, const X_FLOAT &zprd, - const X_FLOAT &xy, const X_FLOAT &xz, const X_FLOAT &yz, const int* const pbc): - _x(x.view()),_xw(x.view()), - _dpdTheta(dpdTheta.view()), - _uCond(uCond.view()), - _uMech(uMech.view()), - _uChem(uChem.view()), - _nfirst(nfirst),_list(list.view()),_iswap(iswap), - _xprd(xprd),_yprd(yprd),_zprd(zprd), - _xy(xy),_xz(xz),_yz(yz) { - _pbc[0] = pbc[0]; _pbc[1] = pbc[1]; _pbc[2] = pbc[2]; - _pbc[3] = pbc[3]; _pbc[4] = pbc[4]; _pbc[5] = pbc[5]; - }; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _xw(i+_nfirst,0) = _x(j,0); - _xw(i+_nfirst,1) = _x(j,1); - _xw(i+_nfirst,2) = _x(j,2); - } else { - if (TRICLINIC == 0) { - _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd; - _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd; - _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; - } else { - _xw(i+_nfirst,0) = _x(j,0) + _pbc[0]*_xprd + _pbc[5]*_xy + _pbc[4]*_xz; - _xw(i+_nfirst,1) = _x(j,1) + _pbc[1]*_yprd + _pbc[3]*_yz; - _xw(i+_nfirst,2) = _x(j,2) + _pbc[2]*_zprd; - } - } - _dpdTheta(i+_nfirst) = _dpdTheta(j); - _uCond(i+_nfirst) = _uCond(j); - _uMech(i+_nfirst) = _uMech(j); - _uChem(i+_nfirst) = _uChem(j); - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, - const int nfirst, const int &pbc_flag, const int* const pbc) { - if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPHostType::fence(); - } else { - sync(Device,X_MASK); - modified(Device,X_MASK); - if(pbc_flag) { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } else { - if(domain->triclinic) { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } else { - struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - nfirst,list,iswap, - domain->xprd,domain->yprd,domain->zprd, - domain->xy,domain->xz,domain->yz,pbc); - Kokkos::parallel_for(n,f); - } - } - LMPDeviceType::fence(); - } - return n*3; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_UnpackComm { - typedef DeviceType device_type; - - typename ArrayTypes::t_x_array _x; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem; - typename ArrayTypes::t_xfloat_2d_const _buf; - int _first; - - AtomVecDPDKokkos_UnpackComm( - const typename DAT::tdual_x_array &x, - const typename DAT::tdual_efloat_1d &dpdTheta, - const typename DAT::tdual_efloat_1d &uCond, - const typename DAT::tdual_efloat_1d &uMech, - const typename DAT::tdual_efloat_1d &uChem, - const typename DAT::tdual_xfloat_2d &buf, - const int& first):_x(x.view()), - _dpdTheta(dpdTheta.view()), - _uCond(uCond.view()), - _uMech(uMech.view()), - _uChem(uChem.view()), - _buf(buf.view()), - _first(first) {}; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - _x(i+_first,0) = _buf(i,0); - _x(i+_first,1) = _buf(i,1); - _x(i+_first,2) = _buf(i,2); - _dpdTheta(i+_first) = _buf(i,3); - _uCond(i+_first) = _buf(i,4); - _uMech(i+_first) = _buf(i,5); - _uChem(i+_first) = _buf(i,6); - } -}; - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, - const DAT::tdual_xfloat_2d &buf ) { - if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); - struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,first); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } else { - sync(Device,X_MASK); - modified(Device,X_MASK); - struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, - atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, - buf,first); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = dpdTheta[j]; - buf[m++] = uCond[j]; - buf[m++] = uMech[j]; - buf[m++] = uChem[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_dpdTheta[i] = buf[m++]; - h_uCond[i] = buf[m++]; - h_uMech[i] = buf[m++]; - h_uChem[i] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_dpdTheta[i] = buf[m++]; - h_uCond[i] = buf[m++]; - h_uMech[i] = buf[m++]; - h_uChem[i] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_reverse(int n, int first, double *buf) -{ - if(n > 0) - sync(Host,F_MASK); - - int m = 0; - const int last = first + n; - for (int i = first; i < last; i++) { - buf[m++] = h_f(i,0); - buf[m++] = h_f(i,1); - buf[m++] = h_f(i,2); - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_reverse(int n, int *list, double *buf) -{ - if(n > 0) { - sync(Host,F_MASK); - modified(Host,F_MASK); - } - - int m = 0; - for (int i = 0; i < n; i++) { - const int j = list[i]; - h_f(j,0) += buf[m++]; - h_f(j,1) += buf[m++]; - h_f(j,2) += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackBorder { - typedef DeviceType device_type; - - typename ArrayTypes::t_xfloat_2d _buf; - const typename ArrayTypes::t_int_2d_const _list; - const int _iswap; - const typename ArrayTypes::t_x_array_randomread _x; - const typename ArrayTypes::t_tagint_1d _tag; - const typename ArrayTypes::t_int_1d _type; - const typename ArrayTypes::t_int_1d _mask; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; - X_FLOAT _dx,_dy,_dz; - - AtomVecDPDKokkos_PackBorder( - const typename ArrayTypes::t_xfloat_2d &buf, - const typename ArrayTypes::t_int_2d_const &list, - const int & iswap, - const typename ArrayTypes::t_x_array &x, - const typename ArrayTypes::t_tagint_1d &tag, - const typename ArrayTypes::t_int_1d &type, - const typename ArrayTypes::t_int_1d &mask, - const typename ArrayTypes::t_efloat_1d &dpdTheta, - const typename ArrayTypes::t_efloat_1d &uCond, - const typename ArrayTypes::t_efloat_1d &uMech, - const typename ArrayTypes::t_efloat_1d &uChem, - const typename ArrayTypes::t_efloat_1d &uCG, - const typename ArrayTypes::t_efloat_1d &uCGnew, - const X_FLOAT &dx, const X_FLOAT &dy, const X_FLOAT &dz): - _buf(buf),_list(list),_iswap(iswap), - _x(x),_tag(tag),_type(type),_mask(mask), - _dpdTheta(dpdTheta), - _uCond(uCond), - _uMech(uMech), - _uChem(uChem), - _uCG(uCGnew), - _uCGnew(uCGnew), - _dx(dx),_dy(dy),_dz(dz) {} - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - const int j = _list(_iswap,i); - if (PBC_FLAG == 0) { - _buf(i,0) = _x(j,0); - _buf(i,1) = _x(j,1); - _buf(i,2) = _x(j,2); - } else { - _buf(i,0) = _x(j,0) + _dx; - _buf(i,1) = _x(j,1) + _dy; - _buf(i,2) = _x(j,2) + _dz; - } - _buf(i,3) = _tag(j); - _buf(i,4) = _type(j); - _buf(i,5) = _mask(j); - _buf(i,6) = _dpdTheta(j); - _buf(i,7) = _uCond(j); - _buf(i,8) = _uMech(j); - _buf(i,9) = _uChem(j); - _buf(i,10) = _uCG(j); - _buf(i,11) = _uCGnew(j); - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space) -{ - X_FLOAT dx,dy,dz; - - if (pbc_flag != 0) { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if(space==Host) { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,h_x,h_tag,h_type,h_mask, - h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPHostType::fence(); - } else { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,d_x,d_tag,d_type,d_mask, - d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } - - } else { - dx = dy = dz = 0; - if(space==Host) { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,h_x,h_tag,h_type,h_mask, - h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPHostType::fence(); - } else { - AtomVecDPDKokkos_PackBorder f( - buf.view(), k_sendlist.view(), - iswap,d_x,d_tag,d_type,d_mask, - d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, - dx,dy,dz); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } - } - return n*6; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0); - buf[m++] = h_x(j,1); - buf[m++] = h_x(j,2); - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_x(j,0) + dx; - buf[m++] = h_x(j,1) + dy; - buf[m++] = h_x(j,2) + dz; - buf[m++] = ubuf(h_tag(j)).d; - buf[m++] = ubuf(h_type(j)).d; - buf[m++] = ubuf(h_mask(j)).d; - if (mask[i] & deform_groupbit) { - buf[m++] = h_v(j,0) + dvx; - buf[m++] = h_v(j,1) + dvy; - buf[m++] = h_v(j,2) + dvz; - } else { - buf[m++] = h_v(j,0); - buf[m++] = h_v(j,1); - buf[m++] = h_v(j,2); - } - buf[m++] = h_dpdTheta(j); - buf[m++] = h_uCond(j); - buf[m++] = h_uMech(j); - buf[m++] = h_uChem(j); - buf[m++] = h_uCG(j); - buf[m++] = h_uCGnew(j); - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - buf[m++] = h_uCG[j]; - buf[m++] = h_uCGnew[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = h_dpdTheta[j]; - buf[m++] = h_uCond[j]; - buf[m++] = h_uMech[j]; - buf[m++] = h_uChem[j]; - buf[m++] = h_uCG[j]; - buf[m++] = h_uCGnew[j]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_UnpackBorder { - typedef DeviceType device_type; - - const typename ArrayTypes::t_xfloat_2d_const _buf; - typename ArrayTypes::t_x_array _x; - typename ArrayTypes::t_tagint_1d _tag; - typename ArrayTypes::t_int_1d _type; - typename ArrayTypes::t_int_1d _mask; - typename ArrayTypes::t_efloat_1d _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; - int _first; - - - AtomVecDPDKokkos_UnpackBorder( - const typename ArrayTypes::t_xfloat_2d_const &buf, - typename ArrayTypes::t_x_array &x, - typename ArrayTypes::t_tagint_1d &tag, - typename ArrayTypes::t_int_1d &type, - typename ArrayTypes::t_int_1d &mask, - const typename ArrayTypes::t_efloat_1d &dpdTheta, - const typename ArrayTypes::t_efloat_1d &uCond, - const typename ArrayTypes::t_efloat_1d &uMech, - const typename ArrayTypes::t_efloat_1d &uChem, - const typename ArrayTypes::t_efloat_1d &uCG, - const typename ArrayTypes::t_efloat_1d &uCGnew, - const int& first): - _buf(buf),_x(x),_tag(tag),_type(type),_mask(mask), - _dpdTheta(dpdTheta), - _uCond(uCond), - _uMech(uMech), - _uChem(uChem), - _uCG(uCGnew), - _uCGnew(uCGnew), - _first(first) {}; - - KOKKOS_INLINE_FUNCTION - void operator() (const int& i) const { - _x(i+_first,0) = _buf(i,0); - _x(i+_first,1) = _buf(i,1); - _x(i+_first,2) = _buf(i,2); - _tag(i+_first) = static_cast (_buf(i,3)); - _type(i+_first) = static_cast (_buf(i,4)); - _mask(i+_first) = static_cast (_buf(i,5)); - _dpdTheta(i+_first) = _buf(i,6); - _uCond(i+_first) = _buf(i,7); - _uMech(i+_first) = _buf(i,8); - _uChem(i+_first) = _buf(i,9); - _uCG(i+_first) = _buf(i,10); - _uCGnew(i+_first) = _buf(i,11); -// printf("%i %i %lf %lf %lf %i BORDER\n",_tag(i+_first),i+_first,_x(i+_first,0),_x(i+_first,1),_x(i+_first,2),_type(i+_first)); - } -}; - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, - const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - while (first+n >= nmax) grow(0); - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - if(space==Host) { - struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), - h_x,h_tag,h_type,h_mask, - h_dpdTheta,h_uCond,h_uMech,h_uChem,h_uCG,h_uCGnew, - first); - Kokkos::parallel_for(n,f); - LMPHostType::fence(); - } else { - struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), - d_x,d_tag,d_type,d_mask, - d_dpdTheta,d_uCond,d_uMech,d_uChem,d_uCG,d_uCGnew, - first); - Kokkos::parallel_for(n,f); - LMPDeviceType::fence(); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); - h_x(i,0) = buf[m++]; - h_x(i,1) = buf[m++]; - h_x(i,2) = buf[m++]; - h_tag(i) = (tagint) ubuf(buf[m++]).i; - h_type(i) = (int) ubuf(buf[m++]).i; - h_mask(i) = (int) ubuf(buf[m++]).i; - h_v(i,0) = buf[m++]; - h_v(i,1) = buf[m++]; - h_v(i,2) = buf[m++]; - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - h_dpdTheta(i) = buf[m++]; - h_uCond(i) = buf[m++]; - h_uMech(i) = buf[m++]; - h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_PackExchangeFunctor { - typedef DeviceType device_type; - typedef ArrayTypes AT; - typename AT::t_x_array_randomread _x; - typename AT::t_v_array_randomread _v; - typename AT::t_tagint_1d_randomread _tag; - typename AT::t_int_1d_randomread _type; - typename AT::t_int_1d_randomread _mask; - typename AT::t_imageint_1d_randomread _image; - typename AT::t_efloat_1d_randomread _dpdTheta,_uCond,_uMech,_uChem,_uCG,_uCGnew; - typename AT::t_x_array _xw; - typename AT::t_v_array _vw; - typename AT::t_tagint_1d _tagw; - typename AT::t_int_1d _typew; - typename AT::t_int_1d _maskw; - typename AT::t_imageint_1d _imagew; - typename AT::t_efloat_1d _dpdThetaw,_uCondw,_uMechw,_uChemw,_uCGw,_uCGneww; - - typename AT::t_xfloat_2d_um _buf; - typename AT::t_int_1d_const _sendlist; - typename AT::t_int_1d_const _copylist; - int _nlocal,_dim; - X_FLOAT _lo,_hi; - - AtomVecDPDKokkos_PackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d sendlist, - typename AT::tdual_int_1d copylist,int nlocal, int dim, - X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _dpdTheta(atom->k_dpdTheta.view()), - _uCond(atom->k_uCond.view()), - _uMech(atom->k_uMech.view()), - _uChem(atom->k_uChem.view()), - _uCG(atom->k_uCG.view()), - _uCGnew(atom->k_uCGnew.view()), - _xw(atom->k_x.view()), - _vw(atom->k_v.view()), - _tagw(atom->k_tag.view()), - _typew(atom->k_type.view()), - _maskw(atom->k_mask.view()), - _imagew(atom->k_image.view()), - _dpdThetaw(atom->k_dpdTheta.view()), - _uCondw(atom->k_uCond.view()), - _uMechw(atom->k_uMech.view()), - _uChemw(atom->k_uChem.view()), - _uCGw(atom->k_uCG.view()), - _uCGneww(atom->k_uCGnew.view()), - _sendlist(sendlist.template view()), - _copylist(copylist.template view()), - _nlocal(nlocal),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 17; - const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; - - buffer_view(_buf,buf,maxsendlist,elements); - } - - KOKKOS_INLINE_FUNCTION - void operator() (const int &mysend) const { - const int i = _sendlist(mysend); - _buf(mysend,0) = 17; - _buf(mysend,1) = _x(i,0); - _buf(mysend,2) = _x(i,1); - _buf(mysend,3) = _x(i,2); - _buf(mysend,4) = _v(i,0); - _buf(mysend,5) = _v(i,1); - _buf(mysend,6) = _v(i,2); - _buf(mysend,7) = _tag[i]; - _buf(mysend,8) = _type[i]; - _buf(mysend,9) = _mask[i]; - _buf(mysend,10) = _image[i]; - _buf(mysend,11) = _dpdTheta[i]; - _buf(mysend,12) = _uCond[i]; - _buf(mysend,13) = _uMech[i]; - _buf(mysend,14) = _uChem[i]; - _buf(mysend,15) = _uCG[i]; - _buf(mysend,16) = _uCGnew[i]; - const int j = _copylist(mysend); - - if(j>-1) { - _xw(i,0) = _x(j,0); - _xw(i,1) = _x(j,1); - _xw(i,2) = _x(j,2); - _vw(i,0) = _v(j,0); - _vw(i,1) = _v(j,1); - _vw(i,2) = _v(j,2); - _tagw[i] = _tag(j); - _typew[i] = _type(j); - _maskw[i] = _mask(j); - _imagew[i] = _image(j); - _dpdThetaw[i] = _dpdTheta(j); - _uCondw[i] = _uCond(j); - _uMechw[i] = _uMech(j); - _uChemw[i] = _uChem(j); - _uCGw[i] = _uCG(j); - _uCGneww[i] = _uCGnew(j); - } - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &k_buf, DAT::tdual_int_1d k_sendlist,DAT::tdual_int_1d k_copylist,ExecutionSpace space,int dim,X_FLOAT lo,X_FLOAT hi ) -{ - if(nsend > (int) (k_buf.view().dimension_0()*k_buf.view().dimension_1())/17) { - int newsize = nsend*17/k_buf.view().dimension_1()+1; - k_buf.resize(newsize,k_buf.view().dimension_1()); - } - if(space == Host) { - AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); - Kokkos::parallel_for(nsend,f); - LMPHostType::fence(); - return nsend*17; - } else { - AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); - Kokkos::parallel_for(nsend,f); - LMPDeviceType::fence(); - return nsend*17; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_exchange(int i, double *buf) -{ - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_dpdTheta[i]; - buf[m++] = h_uCond[i]; - buf[m++] = h_uMech[i]; - buf[m++] = h_uChem[i]; - buf[m++] = h_uCG[i]; - buf[m++] = h_uCGnew[i]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - -template -struct AtomVecDPDKokkos_UnpackExchangeFunctor { - typedef DeviceType device_type; - typedef ArrayTypes AT; - typename AT::t_x_array _x; - typename AT::t_v_array _v; - typename AT::t_tagint_1d _tag; - typename AT::t_int_1d _type; - typename AT::t_int_1d _mask; - typename AT::t_imageint_1d _image; - typename AT::t_efloat_1d _dpdTheta; - typename AT::t_efloat_1d _uCond; - typename AT::t_efloat_1d _uMech; - typename AT::t_efloat_1d _uChem; - typename AT::t_efloat_1d _uCG; - typename AT::t_efloat_1d _uCGnew; - - typename AT::t_xfloat_2d_um _buf; - typename AT::t_int_1d _nlocal; - int _dim; - X_FLOAT _lo,_hi; - - AtomVecDPDKokkos_UnpackExchangeFunctor( - const AtomKokkos* atom, - const typename AT::tdual_xfloat_2d buf, - typename AT::tdual_int_1d nlocal, - int dim, X_FLOAT lo, X_FLOAT hi): - _x(atom->k_x.view()), - _v(atom->k_v.view()), - _tag(atom->k_tag.view()), - _type(atom->k_type.view()), - _mask(atom->k_mask.view()), - _image(atom->k_image.view()), - _nlocal(nlocal.template view()),_dim(dim), - _lo(lo),_hi(hi){ - const size_t elements = 17; - const int maxsendlist = (buf.template view().dimension_0()*buf.template view().dimension_1())/elements; - - buffer_view(_buf,buf,maxsendlist,elements); - } - - KOKKOS_INLINE_FUNCTION - void operator() (const int &myrecv) const { - X_FLOAT x = _buf(myrecv,_dim+1); - if (x >= _lo && x < _hi) { - int i = Kokkos::atomic_fetch_add(&_nlocal(0),1); - _x(i,0) = _buf(myrecv,1); - _x(i,1) = _buf(myrecv,2); - _x(i,2) = _buf(myrecv,3); - _v(i,0) = _buf(myrecv,4); - _v(i,1) = _buf(myrecv,5); - _v(i,2) = _buf(myrecv,6); - _tag[i] = _buf(myrecv,7); - _type[i] = _buf(myrecv,8); - _mask[i] = _buf(myrecv,9); - _image[i] = _buf(myrecv,10); - _dpdTheta[i] = _buf(myrecv,11); - _uCond[i] = _buf(myrecv,12); - _uMech[i] = _buf(myrecv,13); - _uChem[i] = _buf(myrecv,14); - _uCG[i] = _buf(myrecv,15); - _uCGnew[i] = _buf(myrecv,16); - } - } -}; - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nrecv,int nlocal,int dim,X_FLOAT lo,X_FLOAT hi,ExecutionSpace space) { - if(space == Host) { - k_count.h_view(0) = nlocal; - AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/17,f); - LMPHostType::fence(); - return k_count.h_view(0); - } else { - k_count.h_view(0) = nlocal; - k_count.modify(); - k_count.sync(); - AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); - Kokkos::parallel_for(nrecv/17,f); - LMPDeviceType::fence(); - k_count.modify(); - k_count.sync(); - - return k_count.h_view(0); - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_dpdTheta[nlocal] = buf[m++]; - h_uCond[nlocal] = buf[m++]; - h_uMech[nlocal] = buf[m++]; - h_uChem[nlocal] = buf[m++]; - h_uCG[nlocal] = buf[m++]; - h_uCGnew[nlocal] = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 15 * nlocal; // 11 + dpdTheta + uCond + uMech + uChem - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_restart(int i, double *buf) -{ - sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); - - int m = 1; - buf[m++] = h_x(i,0); - buf[m++] = h_x(i,1); - buf[m++] = h_x(i,2); - buf[m++] = ubuf(h_tag(i)).d; - buf[m++] = ubuf(h_type(i)).d; - buf[m++] = ubuf(h_mask(i)).d; - buf[m++] = ubuf(h_image(i)).d; - buf[m++] = h_v(i,0); - buf[m++] = h_v(i,1); - buf[m++] = h_v(i,2); - buf[m++] = h_dpdTheta[i]; - buf[m++] = h_uCond[i]; - buf[m++] = h_uMech[i]; - buf[m++] = h_uChem[i]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); - - int m = 1; - h_x(nlocal,0) = buf[m++]; - h_x(nlocal,1) = buf[m++]; - h_x(nlocal,2) = buf[m++]; - h_tag(nlocal) = (tagint) ubuf(buf[m++]).i; - h_type(nlocal) = (int) ubuf(buf[m++]).i; - h_mask(nlocal) = (int) ubuf(buf[m++]).i; - h_image(nlocal) = (imageint) ubuf(buf[m++]).i; - h_v(nlocal,0) = buf[m++]; - h_v(nlocal,1) = buf[m++]; - h_v(nlocal,2) = buf[m++]; - h_dpdTheta[nlocal] = buf[m++]; - h_uCond[nlocal] = buf[m++]; - h_uMech[nlocal] = buf[m++]; - h_uChem[nlocal] = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (ubuf(buf[m++]).i) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::create_atom(int itype, double *coord) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - //if(nlocal>2) printf("typeA: %i %i\n",type[0],type[1]); - atomKK->modified(Host,ALL_MASK); - grow(0); - //if(nlocal>2) printf("typeB: %i %i\n",type[0],type[1]); - } - atomKK->modified(Host,ALL_MASK); - - tag[nlocal] = 0; - type[nlocal] = itype; - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - h_mask[nlocal] = 1; - h_image[nlocal] = ((tagint) IMGMAX << IMG2BITS) | - ((tagint) IMGMAX << IMGBITS) | IMGMAX; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - h_rho[nlocal] = 0.0; - h_dpdTheta[nlocal] = 0.0; - h_uCond[nlocal] = 0.0; - h_uMech[nlocal] = 0.0; - h_uChem[nlocal] = 0.0; - h_uCG[nlocal] = 0.0; - h_uCGnew[nlocal] = 0.0; - h_duChem[nlocal] = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::data_atom(double *coord, tagint imagetmp, - char **values) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - h_tag[nlocal] = ATOTAGINT(values[0]); - h_type[nlocal] = atoi(values[1]); - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - h_dpdTheta[nlocal] = atof(values[2]); - if (h_dpdTheta[nlocal] <= 0) - error->one(FLERR,"Internal temperature in Atoms section of date file must be > zero"); - - h_x(nlocal,0) = coord[0]; - h_x(nlocal,1) = coord[1]; - h_x(nlocal,2) = coord[2]; - - h_image[nlocal] = imagetmp; - - h_mask[nlocal] = 1; - h_v(nlocal,0) = 0.0; - h_v(nlocal,1) = 0.0; - h_v(nlocal,2) = 0.0; - - h_rho[nlocal] = 0.0; - h_uCond[nlocal] = 0.0; - h_uMech[nlocal] = 0.0; - h_uChem[nlocal] = 0.0; - h_uCG[nlocal] = 0.0; - h_uCGnew[nlocal] = 0.0; - - atomKK->modified(Host,ALL_MASK); - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) -{ - h_dpdTheta(nlocal) = atof(values[0]); - - return 1; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(h_tag(i)).d; - buf[i][1] = ubuf(h_type(i)).d; - buf[i][2] = h_dpdTheta(i); - buf[i][3] = h_x(i,0); - buf[i][4] = h_x(i,1); - buf[i][5] = h_x(i,2); - buf[i][6] = (h_image[i] & IMGMASK) - IMGMAX; - buf[i][7] = (h_image[i] >> IMGBITS & IMGMASK) - IMGMAX; - buf[i][8] = (h_image[i] >> IMG2BITS) - IMGMAX; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) -{ - buf[0] = h_dpdTheta(i); - return 1; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n", - (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, - buf[i][2],buf[i][3],buf[i][4],buf[i][5], - (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i, - (int) ubuf(buf[i][8]).i); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecDPDKokkos::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e",buf[0]); - return 1; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -bigint AtomVecDPDKokkos::memory_usage() -{ - bigint bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*commKK->nthreads,3); - if (atom->memcheck("rho")) bytes += memory->usage(rho,nmax); - if (atom->memcheck("dpdTheta")) bytes += memory->usage(dpdTheta,nmax); - if (atom->memcheck("uCond")) bytes += memory->usage(uCond,nmax); - if (atom->memcheck("uMech")) bytes += memory->usage(uMech,nmax); - if (atom->memcheck("uChem")) bytes += memory->usage(uChem,nmax); - if (atom->memcheck("uCG")) bytes += memory->usage(uCG,nmax); - if (atom->memcheck("uCGnew")) bytes += memory->usage(uCGnew,nmax); - if (atom->memcheck("duChem")) bytes += memory->usage(duChem,nmax); - - return bytes; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if (mask & X_MASK) atomKK->k_x.sync(); - if (mask & V_MASK) atomKK->k_v.sync(); - if (mask & F_MASK) atomKK->k_f.sync(); - if (mask & TAG_MASK) atomKK->k_tag.sync(); - if (mask & TYPE_MASK) atomKK->k_type.sync(); - if (mask & MASK_MASK) atomKK->k_mask.sync(); - if (mask & IMAGE_MASK) atomKK->k_image.sync(); - } else { - if (mask & X_MASK) atomKK->k_x.sync(); - if (mask & V_MASK) atomKK->k_v.sync(); - if (mask & F_MASK) atomKK->k_f.sync(); - if (mask & TAG_MASK) atomKK->k_tag.sync(); - if (mask & TYPE_MASK) atomKK->k_type.sync(); - if (mask & MASK_MASK) atomKK->k_mask.sync(); - if (mask & IMAGE_MASK) atomKK->k_image.sync(); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if ((mask & X_MASK) && atomKK->k_x.need_sync()) - perform_async_copy(atomKK->k_x,space); - if ((mask & V_MASK) && atomKK->k_v.need_sync()) - perform_async_copy(atomKK->k_v,space); - if ((mask & F_MASK) && atomKK->k_f.need_sync()) - perform_async_copy(atomKK->k_f,space); - if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) - perform_async_copy(atomKK->k_tag,space); - if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) - perform_async_copy(atomKK->k_type,space); - if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) - perform_async_copy(atomKK->k_mask,space); - if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) - perform_async_copy(atomKK->k_image,space); - } else { - if ((mask & X_MASK) && atomKK->k_x.need_sync()) - perform_async_copy(atomKK->k_x,space); - if ((mask & V_MASK) && atomKK->k_v.need_sync()) - perform_async_copy(atomKK->k_v,space); - if ((mask & F_MASK) && atomKK->k_f.need_sync()) - perform_async_copy(atomKK->k_f,space); - if ((mask & TAG_MASK) && atomKK->k_tag.need_sync()) - perform_async_copy(atomKK->k_tag,space); - if ((mask & TYPE_MASK) && atomKK->k_type.need_sync()) - perform_async_copy(atomKK->k_type,space); - if ((mask & MASK_MASK) && atomKK->k_mask.need_sync()) - perform_async_copy(atomKK->k_mask,space); - if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) - perform_async_copy(atomKK->k_image,space); - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) -{ - if (space == Device) { - if (mask & X_MASK) atomKK->k_x.modify(); - if (mask & V_MASK) atomKK->k_v.modify(); - if (mask & F_MASK) atomKK->k_f.modify(); - if (mask & TAG_MASK) atomKK->k_tag.modify(); - if (mask & TYPE_MASK) atomKK->k_type.modify(); - if (mask & MASK_MASK) atomKK->k_mask.modify(); - if (mask & IMAGE_MASK) atomKK->k_image.modify(); - } else { - if (mask & X_MASK) atomKK->k_x.modify(); - if (mask & V_MASK) atomKK->k_v.modify(); - if (mask & F_MASK) atomKK->k_f.modify(); - if (mask & TAG_MASK) atomKK->k_tag.modify(); - if (mask & TYPE_MASK) atomKK->k_type.modify(); - if (mask & MASK_MASK) atomKK->k_mask.modify(); - if (mask & IMAGE_MASK) atomKK->k_image.modify(); - } -} - diff --git a/src/USER-DPD/atom_vec_dpd_kokkos.h b/src/USER-DPD/atom_vec_dpd_kokkos.h deleted file mode 100644 index d108e58ae7..0000000000 --- a/src/USER-DPD/atom_vec_dpd_kokkos.h +++ /dev/null @@ -1,135 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale AtomicKokkos/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef ATOM_CLASS - -AtomStyle(dpd/kk,AtomVecDPDKokkos) - -#else - -#ifndef LMP_ATOM_VEC_DPD_KOKKOS_H -#define LMP_ATOM_VEC_DPD_KOKKOS_H - -#include "atom_vec_kokkos.h" -#include "kokkos_type.h" - -namespace LAMMPS_NS { - -class AtomVecDPDKokkos : public AtomVecKokkos { - public: - AtomVecDPDKokkos(class LAMMPS *); - virtual ~AtomVecDPDKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - int pack_comm_hybrid(int, int *, double *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int unpack_comm_hybrid(int, int, double *); - int pack_reverse(int, int, double *); - void unpack_reverse(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, tagint, char **); - int data_atom_hybrid(int, char **); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - bigint memory_usage(); - - void grow_reset(); - int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, - const int & iswap, - const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); - void unpack_comm_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); - int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, - const int & iswap, const int nfirst, - const int &pbc_flag, const int pbc[]); - int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, - DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); - void unpack_border_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); - int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, - DAT::tdual_int_1d k_sendlist, - DAT::tdual_int_1d k_copylist, - ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); - int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, - int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); - - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); - double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; - double *duChem; - - protected: - DAT::t_efloat_1d d_uCond, d_uMech, d_uChem, d_uCG, d_uCGnew,d_rho,d_dpdTheta,d_duChem; - HAT::t_efloat_1d h_uCond, h_uMech, h_uChem, h_uCG, h_uCGnew,h_rho,h_dpdTheta,h_duChem; - - tagint *tag; - imageint *image; - int *type,*mask; - double **x,**v,**f; - - DAT::t_tagint_1d d_tag; - HAT::t_tagint_1d h_tag; - DAT::t_imageint_1d d_image; - HAT::t_imageint_1d h_image; - DAT::t_int_1d d_type, d_mask; - HAT::t_int_1d h_type, h_mask; - - DAT::t_x_array d_x; - DAT::t_v_array d_v; - DAT::t_f_array d_f; - HAT::t_x_array h_x; - HAT::t_v_array h_v; - HAT::t_f_array h_f; - - DAT::tdual_int_1d k_count; -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Per-processor system is too big - -The number of owned atoms plus ghost atoms on a single -processor must fit in 32-bit integer. - -E: Invalid atom type in Atoms section of data file - -Atom types must range from 1 to specified # of types. - -*/ From 1dbf6d443f45a96887c02999bec3832d3c534b61 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 13 Dec 2016 16:43:40 -0700 Subject: [PATCH 007/439] Adding Kokkos files --- src/Depend.sh | 4 + src/KOKKOS/Install.sh | 6 + src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 354 ++++++++++ src/KOKKOS/fix_eos_table_rx_kokkos.h | 152 +++++ src/KOKKOS/pair_exp6_rx_kokkos.cpp | 46 +- src/KOKKOS/pair_exp6_rx_kokkos.h | 9 +- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 791 +++++++++++++++++++++++ src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 215 ++++++ src/KOKKOS/pair_table_kokkos.cpp | 758 +--------------------- src/KOKKOS/pair_table_kokkos.h | 44 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 634 ++++++++++++++++++ src/KOKKOS/pair_table_rx_kokkos.h | 269 ++++++++ src/USER-DPD/pair_multi_lucy.h | 2 +- src/USER-DPD/pair_multi_lucy_rx.cpp | 6 +- src/USER-DPD/pair_multi_lucy_rx.h | 2 +- src/pair_table.h | 6 +- 16 files changed, 2493 insertions(+), 805 deletions(-) create mode 100644 src/KOKKOS/fix_eos_table_rx_kokkos.cpp create mode 100644 src/KOKKOS/fix_eos_table_rx_kokkos.h create mode 100644 src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp create mode 100644 src/KOKKOS/pair_multi_lucy_rx_kokkos.h create mode 100644 src/KOKKOS/pair_table_rx_kokkos.cpp create mode 100644 src/KOKKOS/pair_table_rx_kokkos.h diff --git a/src/Depend.sh b/src/Depend.sh index 44964d5182..51f83b2ea5 100644 --- a/src/Depend.sh +++ b/src/Depend.sh @@ -113,6 +113,10 @@ if (test $1 = "USER-CG-CMM") then depend USER-OMP fi +if (test $1 = "USER-DPD") then + depend KOKKOS +fi + if (test $1 = "USER-FEP") then depend USER-OMP fi diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 1381a1978c..567e825642 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -73,6 +73,8 @@ action domain_kokkos.cpp action domain_kokkos.h action fix_deform_kokkos.cpp action fix_deform_kokkos.h +action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp +action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h action fix_langevin_kokkos.cpp action fix_langevin_kokkos.h action fix_nh_kokkos.cpp @@ -171,6 +173,8 @@ action pair_lj_gromacs_kokkos.cpp action pair_lj_gromacs_kokkos.h action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp action pair_lj_sdk_kokkos.h pair_lj_sdk.h +action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp +action pair_multi_lucy_rx_kokkos.h pair_multi_lucy_rx.h action pair_reax_c_kokkos.cpp pair_reax_c.cpp action pair_reax_c_kokkos.h pair_reax_c.h action pair_sw_kokkos.cpp pair_sw.cpp @@ -179,6 +183,8 @@ action pair_vashishta_kokkos.cpp pair_vashishta.cpp action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h +action pair_table_rx_kokkos.cpp pair_table_rx.cpp +action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp new file mode 100644 index 0000000000..a1e0b1a07d --- /dev/null +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -0,0 +1,354 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (Sandia) +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_eos_table_rx_kokkos.h" +#include "atom_kokkos.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "comm.h" +#include +#include "modify.h" +#include "atom_masks.h" + +#define MAXLINE 1024 + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +template +FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) : + FixEOStableRX(lmp, narg, arg) +{ + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +FixEOStableRXKokkos::~FixEOStableRXKokkos() +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::setup(int vflag) +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + double duChem; + + for (int i = 0; i < nlocal; i++) // parallel_for + if (mask[i] & groupbit){ + duChem = uCG[i] - uCGnew[i]; + uChem[i] += duChem; + uCG[i] = 0.0; + uCGnew[i] = 0.0; + } + + // Communicate the updated momenta and velocities to all nodes + comm->forward_comm_fix(this); + + for (int i = 0; i < nlocal; i++) // parallel_for + if (mask[i] & groupbit) + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::init() +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + double tmp; + + if(this->restart_reset){ + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + if(dpdTheta[i] <= 0.0) + error->one(FLERR,"Internal temperature <= zero"); + energy_lookup(i,dpdTheta[i],tmp); + uCond[i] = tmp / 2.0; + uMech[i] = tmp / 2.0; + uChem[i] = 0.0; + } + } +} + + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::post_integrate() +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + if(dpdTheta[i] <= 0.0) + error->one(FLERR,"Internal temperature <= zero"); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::end_of_step() +{ + int nlocal = atom->nlocal; + mask = atomKK->k_mask.view(); + uCond = atomKK->k_uCond.view(); + uMech = atomKK->k_uMech.view(); + uChem = atomKK->k_uChem.view(); + dpdTheta= atomKK->k_dpdTheta.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + double duChem; + + // Communicate the ghost uCGnew + comm->reverse_comm_fix(this); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + duChem = uCG[i] - uCGnew[i]; + uChem[i] += duChem; + uCG[i] = 0.0; + uCGnew[i] = 0.0; + } + + // Communicate the updated momenta and velocities to all nodes + comm->forward_comm_fix(this); + + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit){ + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + if(dpdTheta[i] <= 0.0) + error->one(FLERR,"Internal temperature <= zero"); + } +} + +/* ---------------------------------------------------------------------- + calculate potential ui at temperature thetai +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::energy_lookup(int id, double thetai, double &ui) const +{ + int itable; + double fraction, uTmp, nTotal; + + ui = 0.0; + nTotal = 0.0; + for(int ispecies=0;ispecieslo); + thetai = MIN(thetai,tb->hi); + + if (tabstyle == LINEAR) { + itable = static_cast ((thetai - tb->lo) * tb->invdelta); + fraction = (thetai - tb->r[itable]) * tb->invdelta; + uTmp = tb->e[itable] + fraction*tb->de[itable]; + + uTmp += dHf[ispecies]; + // mol fraction form: + ui += atom->dvector[ispecies][id]*uTmp; + nTotal += atom->dvector[ispecies][id]; + } + } + ui = ui - double(nTotal+1.5)*force->boltz*thetai; +} + +/* ---------------------------------------------------------------------- + calculate temperature thetai at energy ui +------------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::temperature_lookup(int id, double ui, double &thetai) const +{ + Table *tb = &tables[0]; + + int it; + double t1,t2,u1,u2,f1,f2; + double maxit = 100; + double temp; + double delta = 0.001; + + // Store the current thetai in t1 + t1 = MAX(thetai,tb->lo); + t1 = MIN(t1,tb->hi); + if(t1==tb->hi) delta = -delta; + + // Compute u1 at thetai + energy_lookup(id,t1,u1); + + // Compute f1 + f1 = u1 - ui; + + // Compute guess of t2 + t2 = (1.0 + delta)*t1; + + // Compute u2 at t2 + energy_lookup(id,t2,u2); + + // Compute f1 + f2 = u2 - ui; + + // Apply the Secant Method + for(it=0; itone(FLERR,"NaN detected in secant solver."); + temp = t1; + temp = MAX(temp,tb->lo); + temp = MIN(temp,tb->hi); + char str[256]; + sprintf(str,"Secant solver did not converge because table bounds were exceeded: it=%d id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf dpdTheta=%lf\n",it,id,ui,thetai,t1,t2,f1,f2,temp); + error->warning(FLERR,str); + break; + } + temp = t2 - f2*(t2-t1)/(f2-f1); + if(fabs(temp-t2) < 1e-6) break; + f1 = f2; + t1 = t2; + t2 = temp; + energy_lookup(id,t2,u2); + f2 = u2 - ui; + } + if(it==maxit){ + char str[256]; + sprintf(str,"Maxit exceeded in secant solver: id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf\n",id,ui,thetai,t1,t2,f1,f2); + if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2)) + error->one(FLERR,"NaN detected in secant solver."); + error->one(FLERR,str); + } + thetai = temp; +} + +/* ---------------------------------------------------------------------- */ + +template +int FixEOStableRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + int ii,jj,m; + uChem = atomKK->k_uChem.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + for (ii = 0; ii < n; ii++) { + jj = list[ii]; + buf[m++] = uChem[jj]; + buf[m++] = uCG[jj]; + buf[m++] = uCGnew[jj]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + int ii,m,last; + uChem = atomKK->k_uChem.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + last = first + n ; + for (ii = first; ii < last; ii++){ + uChem[ii] = buf[m++]; + uCG[ii] = buf[m++]; + uCGnew[ii] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixEOStableRXKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = uCG[i]; + buf[m++] = uCGnew[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + + uCG[j] += buf[m++]; + uCGnew[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class FixEOStableRXKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixEOStableRXKokkos; +#endif +} diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h new file mode 100644 index 0000000000..9eccd67c54 --- /dev/null +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -0,0 +1,152 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(eos/table/rx/kk,FixEOStableRXKokkos) +FixStyle(eos/table/rx/kk/device,FixEOStableRXKokkos) +FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos) + +#else + +#ifndef LMP_FIX_EOS_TABLE_RX_KOKKOS_H +#define LMP_FIX_EOS_TABLE_RX_KOKKOS_H + +#include "fix_eos_table_rx.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class FixEOStableRXKokkos : public FixEOStableRX { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + FixEOStableRXKokkos(class LAMMPS *, int, char **); + virtual ~FixEOStableRXKokkos(); + void setup(int); + void init(); + void post_integrate(); + void end_of_step(); + + KOKKOS_INLINE_FUNCTION + void energy_lookup(int, double, double &) const; + + KOKKOS_INLINE_FUNCTION + void temperature_lookup(int, double, double &) const; + + protected: + //struct Table { + // int ninput; + // double lo,hi; + // double *rfile,*efile; + // double *e2file; + // double delta,invdelta,deltasq6; + // double *r,*e,*de,*e2; + //}; + //Table *tables, *tables2; + + void allocate(); + + //double *dHf; + + typename AT::t_int_1d mask; + typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; + + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + int pack_forward_comm(int , int *, double *, int, int *); + void unpack_forward_comm(int , int , double *); + + //int *eosSpecies; + }; +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: FixEOStableRXKokkos requires a fix rx command. + +The fix rx command must come before the pair style command in the input file + +E: There are no rx species specified + +There must be at least one species specified through the fix rx command + +E: Invalid eos/table/rx length + +The eos/table/rx table must have more than one entry. + +E: eos/table/rx values are not increasing + +The equation-of-state must an increasing function + +E: Internal temperature <= zero. + +Self-explanatory. + +E: Cannot open eos table/rx potential file %s + +Self-explanatory. + +E: Incorrect format in eos table/rx file + +Self-explanatory. + +E: Cannot open file %s + +Self-explanatory. + +E: Did not find keyword in table file + +Self-explanatory. + +E: Illegal fix eos/table/rx command + +Incorrect number of arguments specified for the fix eos/table/rx command. + +E: Invalid keyword in fix eos/table/rx parameters + +Self-explanatory. + +E: The number of columns in fix eos/table/rx does not match the number of species. + +Self-explanatory. Check format for fix eos/table/rx file. + +E: fix eos/table/rx parameters did not set N + +The number of table entries was not set in the eos/table/rx file + +W: Secant solver did not converge because table bounds were exceeded + +The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned + +E: NaN detected in secant solver. + +Self-explanatory. + +E: Maxit exceeded in secant solver + +The maximum number of interations was exceeded in the secant solver + +*/ diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 754fa4667d..a7d5569537 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -31,6 +31,8 @@ #include "modify.h" #include "fix.h" #include +#include "atom_masks.h" +#include "neigh_request.h" using namespace LAMMPS_NS; using namespace MathConst; @@ -50,7 +52,10 @@ using namespace MathSpecial; template PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) { - + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; } /* ---------------------------------------------------------------------- */ @@ -63,6 +68,39 @@ PairExp6rxKokkos::~PairExp6rxKokkos() /* ---------------------------------------------------------------------- */ +template +void PairExp6rxKokkos::init_style() +{ + PairExp6rxKokkos::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } +} + +/* ---------------------------------------------------------------------- */ + template void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { @@ -270,14 +308,14 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute KOKKOS_INLINE_FUNCTION @@ -73,9 +77,6 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxCompute, const int&) const; - KOKKOS_INLINE_FUNCTION - void operator()(TagPairExp6rxgetParamsEXP6, const int&) const; - template KOKKOS_INLINE_FUNCTION void ev_tally(EV_FLOAT &ev, const int &i, const int &j, diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp new file mode 100644 index 0000000000..de70ae86f5 --- /dev/null +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -0,0 +1,791 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------------------------- + Contributing authors: + Stan Moore (Sandia) + + Please cite the related publications: + J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor & J.K. Brennan + "A coarse-grain force field for RDX: Density dependent and energy conserving" + The Journal of Chemical Physics, 2016, 144, 104501. +------------------------------------------------------------------------------------------- */ + +#include +#include +#include "math_const.h" +#include +#include +#include "pair_multi_lucy_rx_kokkos.h" +#include "atom_kokkos.h" +#include "force.h" +#include "comm.h" +#include "neigh_list.h" +#include "memory.h" +#include "error.h" +#include "citeme.h" +#include "modify.h" +#include "fix.h" +#include "atom_masks.h" +#include "neigh_request.h" + +using namespace LAMMPS_NS; + +enum{NONE,RLINEAR,RSQ}; + +#define MAXLINE 1024 + +#define oneFluidParameter (-1) +#define isOneFluid(_site) ( (_site) == oneFluidParameter ) + +static const char cite_pair_multi_lucy_rx[] = + "pair_style multi/lucy/rx command:\n\n" + "@Article{Moore16,\n" + " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n" + " title = {A coarse-grain force field for RDX: Density dependent and energy conserving},\n" + " journal = {J. Chem. Phys.},\n" + " year = 2016,\n" + " volume = 144\n" + " pages = {104501}\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +template +PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMultiLucyRX(lmp) +{ + respa_enable = 0; + + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; +} + +/* ---------------------------------------------------------------------- */ + +template +PairMultiLucyRXKokkos::~PairMultiLucyRXKokkos() +{ + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::init_style() +{ + PairMultiLucyRX::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + neighbor->requests[irequest]->ghost = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + double evdwl,evdwlOld; + + evdwlOld = 0.0; + evdwl = 0.0; + if (neighflag == FULL) no_virial_fdotr_compute = 1; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + // reallocate per-atom arrays if necessary + + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.d_view; + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.d_view; + } + + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); + dvector = atomKK->k_dvector.view(); + rho = atomKK->k_rho.view(); + + nlocal = atom->nlocal; + int nghost = atom->nghost; + int newton_pair = force->newton_pair; + + { + const int ntotal = nlocal + nghost; + d_fractionOld1 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld1",ntotal); + d_fractionOld2 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld2",ntotal); + d_fraction1 = typename AT::t_float_1d("PairMultiLucyRX::fraction1",ntotal); + d_fraction2 = typename AT::t_float_1d("PairMultiLucyRX::fraction2",ntotal); + + Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); + } + + const int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + computeLocalDensity(); + + // loop over neighbors of my atoms + + EV_FLOAT ev; + + if (evflag) { + Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + } else { + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + + if (eflag_global) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } + + copymode = 0; +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetParams, const int &i) const { + getParams(i, d_fractionOld1[i], d_fractionOld2[i], d_fraction1[i], d_fraction2[i]); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii, EV_FLOAT& ev) const { + int i,j,jj,inum,jnum,itype,jtype,itable; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; + double rsq; + + double fractionOld1_i,fractionOld1_j; + double fractionOld2_i,fractionOld2_j; + double fraction1_i; + + double pi = MathConst::MY_PI; + double A_i, A_j; + double fraction_i,fraction_j; + int jtable; + + Table *tb; + + int tlm1 = tablength - 1; + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + + fractionOld1_i = d_fractionOld1[i]; + fractionOld2_i = d_fractionOld2[i]; + fraction1_i = d_fraction1[i]; + + for (jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < d_cutsq(itype,jtype)) { // optimize + fpair = 0.0; + + fractionOld1_j = d_fractionOld1[j]; + fractionOld2_j = d_fractionOld2[j]; + + tb = &tables[tabindex[itype][jtype]]; + if (rho[i]*rho[i] < tb->innersq || rho[j]*rho[j] < tb->innersq){ + //printf("Table inner cutoff = %lf\n",sqrt(tb->innersq)); + //printf("rho[%d]=%lf\n",i,rho[i]); + //printf("rho[%d]=%lf\n",j,rho[j]); + error->one(FLERR,"Density < table inner cutoff"); + } + if (tabstyle == LOOKUP) { + itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + if (itable >= tlm1 || jtable >= tlm1){ + //printf("Table outer index = %d\n",tlm1); + //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); + //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); + error->one(FLERR,"Density > table outer cutoff"); + } + A_i = tb->f[itable]; + A_j = tb->f[jtable]; + + const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); + fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; + fpair /= sqrt(rsq); + + } else if (tabstyle == LINEAR) { + itable = static_cast ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); + jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + if (itable >= tlm1 || jtable >= tlm1){ + //printf("Table outer index = %d\n",tlm1); + //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); + //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); + error->one(FLERR,"Density > table outer cutoff"); + } + if(itable<0) itable=0; + if(itable>=tlm1) itable=tlm1; + if(jtable<0) jtable=0; + if(jtable>=tlm1)jtable=tlm1; + + fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + fraction_j = (((rho[j]*rho[j]) - tb->rsq[jtable]) * tb->invdelta); + if(itable==0) fraction_i=0.0; + if(itable==tlm1) fraction_i=0.0; + if(jtable==0) fraction_j=0.0; + if(jtable==tlm1) fraction_j=0.0; + + A_i = tb->f[itable] + fraction_i*tb->df[itable]; + A_j = tb->f[jtable] + fraction_j*tb->df[jtable]; + + const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); + fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; + fpair /= sqrt(rsq); + + } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + + if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; + else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + //if (evflag) ev_tally(i,j,nlocal,newton_pair,0.0,0.0,fpair,delx,dely,delz); + if (EVFLAG) this->template ev_tally(ev,i,j,0.0,fpair,delx,dely,delz); + } + } + + f(i,0) += fx_i; + f(i,1) += fy_i; + f(i,2) += fz_i; + + tb = &tables[tabindex[itype][itype]]; + itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + if (tabstyle == LOOKUP) evdwl = tb->e[itable]; + else if (tabstyle == LINEAR){ + if (itable >= tlm1){ + //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); + error->one(FLERR,"Density > table outer cutoff"); + } + if(itable==0) fraction_i=0.0; + else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + evdwl = tb->e[itable] + fraction_i*tb->de[itable]; + } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + + evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; + evdwlOld = fractionOld1_i*evdwl; + evdwl = fraction1_i*evdwl; + + uCG[i] += evdwlOld; + uCGnew[i] += evdwl; + + evdwl = evdwlOld; + + //if (evflag) ev_tally(0,0,nlocal,newton_pair,evdwl,0.0,0.0,0.0,0.0,0.0); + if (EVFLAG) ev.evdwl += evdwl; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairMultiLucyRXCompute(), ii, ev); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::coeff(int narg, char **arg) +{ + if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command"); + + bool rx_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; + if (!rx_flag) error->all(FLERR,"PairMultiLucyRXKokkos requires a fix rx command."); + + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + int me; + MPI_Comm_rank(world,&me); + tables = (Table *) + memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); + Table *tb = &tables[ntables]; + null_table(tb); + if (me == 0) read_table(tb,arg[2],arg[3]); + bcast_table(tb); + + nspecies = atom->nspecies_dpd; + int n; + n = strlen(arg[3]) + 1; + site1 = new char[n]; + strcpy(site1,arg[4]); + + n = strlen(arg[4]) + 1; + site2 = new char[n]; + strcpy(site2,arg[5]); + + // set table cutoff + + if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]); + else if (tb->rflag) tb->cut = tb->rhi; + else tb->cut = tb->rfile[tb->ninput-1]; + + // error check on table parameters + // insure cutoff is within table + + if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); + if (tb->rflag == 0) { + rho_0 = tb->rfile[0]; + } else { + rho_0 = tb->rlo; + } + + tb->match = 0; + if (tabstyle == LINEAR && tb->ninput == tablength && + tb->rflag == RSQ) tb->match = 1; + + // spline read-in values and compute r,e,f vectors within table + + if (tb->match == 0) spline_table(tb); + compute_table(tb); + + // store ptr to table in tabindex + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + tabindex[i][j] = ntables; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); + ntables++; + + // Match site* to isite values. + + if (strcmp(site1, "1fluid") == 0) + isite1 = oneFluidParameter; + else { + isite1 = nspecies; + for (int ispecies = 0; ispecies < nspecies; ++ispecies) + if (strcmp(site1, atom->dname[ispecies]) == 0){ + isite1 = ispecies; + break; + } + + if (isite1 == nspecies) + error->all(FLERR,"Pair_multi_lucy_rx site1 is invalid."); + } + + if (strcmp(site2, "1fluid") == 0) + isite2 = oneFluidParameter; + else { + isite2 = nspecies; + for (int ispecies = 0; ispecies < nspecies; ++ispecies) + if (strcmp(site2, atom->dname[ispecies]) == 0){ + isite2 = ispecies; + break; + } + + if (isite2 == nspecies) + error->all(FLERR,"Pair_multi_lucy_rx site2 is invalid."); + } + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::computeLocalDensity() +{ + x = atomKK->k_x.view(); + type = atomKK->k_type.view(); + rho = atomKK->k_rho.view(); + nlocal = atom->nlocal; + + //sync + + const int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + const double pi = MathConst::MY_PI; + + const bool newton_pair = force->newton_pair; + one_type = (atom->ntypes == 1); + + // Special cut-off values for when there's only one type. + cutsq_type11 = cutsq[1][1]; + rcut_type11 = sqrt(cutsq_type11); + factor_type11 = 84.0/(5.0*pi*rcut_type11*rcut_type11*rcut_type11); + + // zero out density + int m = nlocal; + if (newton_pair) m += atom->nghost; + Kokkos::parallel_for(Kokkos::RangePolicy(0,m),*this); + +// rho = density at each atom +// loop over neighbors of my atoms + if (newton_pair) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + + if (newton_pair) comm->reverse_comm_pair(this); + + comm->forward_comm_pair(this); +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXZero, const int &i) const { + rho[i] = 0.0; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { + const int i = d_ilist[ii]; + + const double xtmp = x(i,0); + const double ytmp = x(i,1); + const double ztmp = x(i,2); + + double rho_i = rho[i]; + + const int itype = type[i]; + const int jnum = d_numneigh[i]; + + const double pi = MathConst::MY_PI; + + for (int jj = 0; jj < jnum; jj++){ + const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int jtype = type[j]; + + const double delx = xtmp - x(j,0); + const double dely = ytmp - x(j,1); + const double delz = ztmp - x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; + + if (one_type) { + if (rsq < cutsq_type11) { + const double rcut = rcut_type11; + const double r_over_rcut = sqrt(rsq) / rcut; + const double tmpFactor = 1.0 - r_over_rcut; + const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; + const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; + rho_i += factor; + if (NEWTON_PAIR || j < nlocal) + rho[j] += factor; + } else if (rsq < d_cutsq(itype,jtype)) { + const double rcut = sqrt(d_cutsq(itype,jtype)); + const double tmpFactor = 1.0-sqrt(rsq)/rcut; + const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; + const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; + rho_i += factor; + if (NEWTON_PAIR || j < nlocal) + rho[j] += factor; + } + } + } + + rho[i] = rho_i; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) const +{ + double fractionOld, fraction; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + nTotal += dvector(ispecies,id); + nTotalOld += dvector(ispecies+nspecies,id); + } + + if (isOneFluid(isite1) == false){ + fractionOld1 = dvector(isite1+nspecies,id)/nTotalOld; + fraction1 = dvector(isite1,id)/nTotal; + } + if (isOneFluid(isite2) == false){ + fractionOld2 = dvector(isite2+nspecies,id)/nTotalOld; + fraction2 = dvector(isite2,id)/nTotal; + } + + if (isOneFluid(isite1) || isOneFluid(isite2)){ + fractionOld = 0.0; + fraction = 0.0; + + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if (isite1 == ispecies || isite2 == ispecies) continue; + fractionOld += dvector(ispecies+nspecies,id) / nTotalOld; + fraction += dvector(ispecies,id) / nTotal; + } + if (isOneFluid(isite1)){ + fractionOld1 = fractionOld; + fraction1 = fraction; + } + if (isOneFluid(isite2)){ + fractionOld2 = fractionOld; + fraction2 = fraction; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +int PairMultiLucyRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + int i,j,m; + rho = atomKK->k_rho.view(); + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rho[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + int i,m,last; + rho = atomKK->k_rho.view(); + + m = 0; + last = first + n; + for (i = first; i < last; i++) rho[i] = buf[m++]; +} + +/* ---------------------------------------------------------------------- */ + +template +int PairMultiLucyRXKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + rho = atomKK->k_rho.view(); + + m = 0; + last = first + n; + for (i = first; i < last; i++) buf[m++] = rho[i]; + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + rho = atomKK->k_rho.view(); + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + rho[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int VFLAG = vflag_either; + + // The eatom and vatom arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > v_eatom = k_eatom.view(); + Kokkos::View::value> > v_vatom = k_vatom.view(); + + if (EFLAG) { + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; + } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +namespace LAMMPS_NS { +template class PairMultiLucyRXKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairMultiLucyRXKokkos; +#endif +} diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h new file mode 100644 index 0000000000..74a10ddee1 --- /dev/null +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -0,0 +1,215 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(multi/lucy/rx/kk,PairMultiLucyRXKokkos) +PairStyle(multi/lucy/rx/kk/device,PairMultiLucyRXKokkos) +PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos) + +#else + +#ifndef LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H +#define LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H + + +#include "pair_multi_lucy_rx.h" +#include "pair_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +struct TagPairMultiLucyRXgetParams{}; + +template +struct TagPairMultiLucyRXCompute{}; + +struct TagPairMultiLucyRXZero{}; + +template +struct TagPairMultiLucyRXComputeLocalDensity{}; + +template +class PairMultiLucyRXKokkos : public PairMultiLucyRX { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + + PairMultiLucyRXKokkos(class LAMMPS *); + virtual ~PairMultiLucyRXKokkos(); + + void compute(int, int); + void init_style(); + void coeff(int, char **); + int pack_forward_comm(int, int *, double *, int, int *); + void unpack_forward_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + void computeLocalDensity(); + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXgetParams, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXCompute, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXCompute, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXZero, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXComputeLocalDensity, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const; + + private: + int nlocal; + int neighflag; + int eflag,vflag; + + bool one_type; + double cutsq_type11; + double rcut_type11; + double factor_type11; + + //struct Table { + // int ninput,rflag,fpflag,match; + // double rlo,rhi,fplo,fphi,cut; + // double *rfile,*efile,*ffile; + // double *e2file,*f2file; + // double innersq,delta,invdelta,deltasq6; + // double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; + //}; + //Table *tables; + + int **tabindex; + + //void read_table(Table *, char *, char *); + //void param_extract(Table *, char *); + + char *site1, *site2; + + KOKKOS_INLINE_FUNCTION + void getParams(int, double &, double &, double &, double &) const; + + typename AT::t_float_1d d_fractionOld1,d_fractionOld2,d_fraction1,d_fraction2; + + typename AT::t_x_array_randomread x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; + typename AT::t_efloat_1d rho; + typename AT::t_efloat_1d uCG, uCGnew; + typename AT::t_float_2d dvector; + + DAT::tdual_efloat_1d k_eatom; + DAT::tdual_virial_array k_vatom; + DAT::t_efloat_1d d_eatom; + DAT::t_virial_array d_vatom; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; + + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; + + friend void pair_virial_fdotr_compute(PairMultiLucyRXKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair multi/lucy/rx command requires atom_style with density (e.g. dpd, meso) + +Self-explanatory + +E: Density < table inner cutoff + +The local density inner is smaller than the inner cutoff + +E: Density > table inner cutoff + +The local density inner is greater than the inner cutoff + +E: Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx + +Self-explanatory + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Unknown table style in pair_style command + +Self-explanatory + +E: Illegal number of pair table entries + +There must be at least 2 table entries. + +E: Illegal pair_coeff command + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: PairMultiLucyRXKokkos requires a fix rx command + +The fix rx command must come before the pair style command in the input file + +E: There are no rx species specified + +There must be at least one species specified through the fix rx command + +E: Invalid pair table length + +Length of read-in pair table is invalid + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Invalid keyword in pair table parameters + +Keyword used in list of table parameters is not recognized. + +E: Pair table parameters did not set N + +List of pair table parameters must include N setting. + +*/ diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index 278c5b0a2f..271490bbdd 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Paul Crozier (SNL) + Contributing author: Christian Trott (SNL) ------------------------------------------------------------------------- */ #include @@ -41,7 +41,7 @@ enum{FULL,HALFTHREAD,HALF}; /* ---------------------------------------------------------------------- */ template -PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : Pair(lmp) +PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : PairTable(lmp) { update_table = 0; atomKK = (AtomKokkos *) atom; @@ -98,6 +98,7 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1; + if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -221,6 +222,7 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c //if (rsq < d_table_const.innersq(tidx)) // error->one(FLERR,"Pair distance < table inner cutoff"); + if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //if (itable >= tlm1) @@ -338,8 +340,6 @@ void PairTableKokkos::create_kokkos_tables() memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); } - - for(int i=0; i < ntables; i++) { Table* tb = &tables[i]; @@ -477,85 +477,6 @@ void PairTableKokkos::settings(int narg, char **arg) tables = NULL; } -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::coeff(int narg, char **arg) -{ - if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_coeff command"); - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - int me; - MPI_Comm_rank(world,&me); - tables = (Table *) - memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); - Table *tb = &tables[ntables]; - null_table(tb); - if (me == 0) read_table(tb,arg[2],arg[3]); - bcast_table(tb); - - // set table cutoff - - if (narg == 5) tb->cut = force->numeric(FLERR,arg[4]); - else if (tb->rflag) tb->cut = tb->rhi; - else tb->cut = tb->rfile[tb->ninput-1]; - - // error check on table parameters - // insure cutoff is within table - // for BITMAP tables, file values can be in non-ascending order - - if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); - double rlo,rhi; - if (tb->rflag == 0) { - rlo = tb->rfile[0]; - rhi = tb->rfile[tb->ninput-1]; - } else { - rlo = tb->rlo; - rhi = tb->rhi; - } - if (tb->cut <= rlo || tb->cut > rhi) - error->all(FLERR,"Invalid pair table cutoff"); - if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff"); - - // match = 1 if don't need to spline read-in tables - // this is only the case if r values needed by final tables - // exactly match r values read from file - // for tabstyle SPLINE, always need to build spline tables - - tb->match = 0; - if (tabstyle == LINEAR && tb->ninput == tablength && - tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1; - if (tabstyle == BITMAP && tb->ninput == 1 << tablength && - tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1; - if (tb->rflag == BMP && tb->match == 0) - error->all(FLERR,"Bitmapped table in file does not match requested table"); - - // spline read-in values and compute r,e,f vectors within table - - if (tb->match == 0) spline_table(tb); - compute_table(tb); - - // store ptr to table in tabindex - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - tabindex[i][j] = ntables; - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); - ntables++; -} - /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -574,677 +495,6 @@ double PairTableKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } -/* ---------------------------------------------------------------------- - read a table section from a tabulated potential file - only called by proc 0 - this function sets these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::read_table(Table *tb, char *file, char *keyword) -{ - char line[MAXLINE]; - - // open file - - FILE *fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - sprintf(str,"Cannot open file %s",file); - error->one(FLERR,str); - } - - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) - error->one(FLERR,"Did not find keyword in table file"); - if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section - param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); - } - - // read args on 2nd line of section - // allocate table arrays for file values - - fgets(line,MAXLINE,fp); - param_extract(tb,line); - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - - // setup bitmap parameters for table to read in - - tb->ntablebits = 0; - int masklo,maskhi,nmask,nshiftbits; - if (tb->rflag == BMP) { - while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++; - if (1 << tb->ntablebits != tb->ninput) - error->one(FLERR,"Bitmapped table is incorrect length in table file"); - init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits); - } - - // read r,e,f table values from file - // if rflag set, compute r - // if rflag not set, use r from file - - int itmp; - double rtmp; - union_int_float_t rsq_lookup; - - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); - sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); - - if (tb->rflag == RLINEAR) - rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); - else if (tb->rflag == RSQ) { - rtmp = tb->rlo*tb->rlo + - (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); - rtmp = sqrt(rtmp); - } else if (tb->rflag == BMP) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->rlo*tb->rlo) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= maskhi; - } - rtmp = sqrtf(rsq_lookup.f); - } - - tb->rfile[i] = rtmp; - } - - // close file - - fclose(fp); -} - -/* ---------------------------------------------------------------------- - broadcast read-in table info from proc 0 to other procs - this function communicates these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::bcast_table(Table *tb) -{ - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); - - int me; - MPI_Comm_rank(world,&me); - if (me > 0) { - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - } - - MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); - - MPI_Bcast(&tb->rflag,1,MPI_INT,0,world); - if (tb->rflag) { - MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world); - } - MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); - if (tb->fpflag) { - MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); - } -} - -/* ---------------------------------------------------------------------- - build spline representation of e,f over entire range of read-in table - this function sets these values in Table: e2file,f2file -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::spline_table(Table *tb) -{ - memory->create(tb->e2file,tb->ninput,"pair:e2file"); - memory->create(tb->f2file,tb->ninput,"pair:f2file"); - - double ep0 = - tb->ffile[0]; - double epn = - tb->ffile[tb->ninput-1]; - spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); - - if (tb->fpflag == 0) { - tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); - tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / - (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); - } - - double fp0 = tb->fplo; - double fpn = tb->fphi; - spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); -} - -/* ---------------------------------------------------------------------- - extract attributes from parameter line in table section - format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi - N is required, other params are optional -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::param_extract(Table *tb, char *line) -{ - tb->ninput = 0; - tb->rflag = NONE; - tb->fpflag = 0; - - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); - } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 || - strcmp(word,"BITMAP") == 0) { - if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; - else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; - else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP; - word = strtok(NULL," \t\n\r\f"); - tb->rlo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->rhi = atof(word); - } else if (strcmp(word,"FP") == 0) { - tb->fpflag = 1; - word = strtok(NULL," \t\n\r\f"); - tb->fplo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->fphi = atof(word); - } else { - error->one(FLERR,"Invalid keyword in pair table parameters"); - } - word = strtok(NULL," \t\n\r\f"); - } - - if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N"); -} - -/* ---------------------------------------------------------------------- - compute r,e,f vectors from splined values -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::compute_table(Table *tb) -{ - update_table = 1; - int tlm1 = tablength-1; - - // inner = inner table bound - // cut = outer table bound - // delta = table spacing in rsq for N-1 bins - - double inner; - if (tb->rflag) inner = tb->rlo; - else inner = tb->rfile[0]; - tb->innersq = inner*inner; - tb->delta = (tb->cut*tb->cut - tb->innersq) / tlm1; - tb->invdelta = 1.0/tb->delta; - - // direct lookup tables - // N-1 evenly spaced bins in rsq from inner to cut - // e,f = value at midpt of bin - // e,f are N-1 in length since store 1 value at bin midpt - // f is converted to f/r when stored in f[i] - // e,f are never a match to read-in values, always computed via spline interp - - if (tabstyle == LOOKUP) { - memory->create(tb->e,tlm1,"pair:e"); - memory->create(tb->f,tlm1,"pair:f"); - - double r,rsq; - for (int i = 0; i < tlm1; i++) { - rsq = tb->innersq + (i+0.5)*tb->delta; - r = sqrt(rsq); - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - // linear tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // de,df values = delta from lower edge to upper edge of bin - // rsq,e,f are N in length so de,df arrays can compute difference - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == LINEAR) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->de,tlm1,"pair:de"); - memory->create(tb->df,tlm1,"pair:df"); - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - for (int i = 0; i < tlm1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - } - } - - // cubic spline tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // e2,f2 = spline coefficient for each bin - // rsq,e,f,e2,f2 are N in length so have N-1 spline bins - // f is converted to f/r after e is splined - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == SPLINE) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->e2,tablength,"pair:e2"); - memory->create(tb->f2,tablength,"pair:f2"); - - tb->deltasq6 = tb->delta*tb->delta / 6.0; - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r); - } - } - - // ep0,epn = dh/dg at inner and at cut - // h(r) = e(r) and g(r) = r^2 - // dh/dg = (de/dr) / 2r = -f/2r - - double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); - double epn = - tb->f[tlm1] / (2.0 * tb->cut); - spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2); - - // fp0,fpn = dh/dg at inner and at cut - // h(r) = f(r)/r and g(r) = r^2 - // dh/dg = (1/r df/dr - f/r^2) / 2r - // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) - - double fp0,fpn; - double secant_factor = 0.1; - if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / - (2.0 * sqrt(tb->innersq)); - else { - double rsq1 = tb->innersq; - double rsq2 = rsq1 + secant_factor*tb->delta; - fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / - sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); - } - - if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn = - (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); - else { - double rsq2 = tb->cut * tb->cut; - double rsq1 = rsq2 - secant_factor*tb->delta; - fpn = (tb->f[tlm1] / sqrt(rsq2) - - splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / - sqrt(rsq1)) / (secant_factor*tb->delta); - } - - for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); - spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2); - } - - // bitmapped linear tables - // 2^N bins from inner to cut, spaced in bitmapped manner - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == BITMAP) { - double r; - union_int_float_t rsq_lookup; - int masklo,maskhi; - - // linear lookup tables of length ntable = 2^n - // stored value = value at lower edge of bin - - init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits); - int ntable = 1 << tablength; - int ntablem1 = ntable - 1; - - memory->create(tb->rsq,ntable,"pair:rsq"); - memory->create(tb->e,ntable,"pair:e"); - memory->create(tb->f,ntable,"pair:f"); - memory->create(tb->de,ntable,"pair:de"); - memory->create(tb->df,ntable,"pair:df"); - memory->create(tb->drsq,ntable,"pair:drsq"); - - union_int_float_t minrsq_lookup; - minrsq_lookup.i = 0 << tb->nshiftbits; - minrsq_lookup.i |= maskhi; - - for (int i = 0; i < ntable; i++) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->innersq) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= maskhi; - } - r = sqrtf(rsq_lookup.f); - tb->rsq[i] = rsq_lookup.f; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f); - } - - tb->innersq = minrsq_lookup.f; - - for (int i = 0; i < ntablem1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); - } - - // get the delta values for the last table entries - // tables are connected periodically between 0 and ntablem1 - - tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1]; - tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1]; - tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); - - // get the correct delta values at itablemax - // smallest r is in bin itablemin - // largest r is in bin itablemax, which is itablemin-1, - // or ntablem1 if itablemin=0 - - // deltas at itablemax only needed if corresponding rsq < cut*cut - // if so, compute deltas between rsq and cut*cut - // if tb->match, data at cut*cut is unavailable, so we'll take - // deltas at itablemax-1 as a good approximation - - double e_tmp,f_tmp; - int itablemin = minrsq_lookup.i & tb->nmask; - itablemin >>= tb->nshiftbits; - int itablemax = itablemin - 1; - if (itablemin == 0) itablemax = ntablem1; - int itablemaxm1 = itablemax - 1; - if (itablemax == 0) itablemaxm1 = ntablem1; - rsq_lookup.i = itablemax << tb->nshiftbits; - rsq_lookup.i |= maskhi; - if (rsq_lookup.f < tb->cut*tb->cut) { - if (tb->match) { - tb->de[itablemax] = tb->de[itablemaxm1]; - tb->df[itablemax] = tb->df[itablemaxm1]; - tb->drsq[itablemax] = tb->drsq[itablemaxm1]; - } else { - rsq_lookup.f = tb->cut*tb->cut; - r = sqrtf(rsq_lookup.f); - e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - tb->de[itablemax] = e_tmp - tb->e[itablemax]; - tb->df[itablemax] = f_tmp - tb->f[itablemax]; - tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); - } - } - } -} - -/* ---------------------------------------------------------------------- - set all ptrs in a table to NULL, so can be freed safely -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::null_table(Table *tb) -{ - tb->rfile = tb->efile = tb->ffile = NULL; - tb->e2file = tb->f2file = NULL; - tb->rsq = tb->drsq = tb->e = tb->de = NULL; - tb->f = tb->df = tb->e2 = tb->f2 = NULL; -} - -/* ---------------------------------------------------------------------- - free all arrays in a table -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::free_table(Table *tb) -{ - memory->destroy(tb->rfile); - memory->destroy(tb->efile); - memory->destroy(tb->ffile); - memory->destroy(tb->e2file); - memory->destroy(tb->f2file); - - memory->destroy(tb->rsq); - memory->destroy(tb->drsq); - memory->destroy(tb->e); - memory->destroy(tb->de); - memory->destroy(tb->f); - memory->destroy(tb->df); - memory->destroy(tb->e2); - memory->destroy(tb->f2); -} - -/* ---------------------------------------------------------------------- - spline and splint routines modified from Numerical Recipes -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::spline(double *x, double *y, int n, - double yp1, double ypn, double *y2) -{ - int i,k; - double p,qn,sig,un; - double *u = new double[n]; - - if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; - else { - y2[0] = -0.5; - u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); - } - for (i = 1; i < n-1; i++) { - sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); - p = sig*y2[i-1] + 2.0; - y2[i] = (sig-1.0) / p; - u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); - u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; - } - if (ypn > 0.99e30) qn = un = 0.0; - else { - qn = 0.5; - un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); - } - y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); - for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; - - delete [] u; -} - -/* ---------------------------------------------------------------------- */ - -template -double PairTableKokkos::splint(double *xa, double *ya, double *y2a, int n, double x) -{ - int klo,khi,k; - double h,b,a,y; - - klo = 0; - khi = n-1; - while (khi-klo > 1) { - k = (khi+klo) >> 1; - if (xa[k] > x) khi = k; - else klo = k; - } - h = xa[khi]-xa[klo]; - a = (xa[khi]-x) / h; - b = (x-xa[klo]) / h; - y = a*ya[klo] + b*ya[khi] + - ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; - return y; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::write_restart(FILE *fp) -{ - write_restart_settings(fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::read_restart(FILE *fp) -{ - read_restart_settings(fp); - allocate(); -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::write_restart_settings(FILE *fp) -{ - fwrite(&tabstyle,sizeof(int),1,fp); - fwrite(&tablength,sizeof(int),1,fp); - fwrite(&ewaldflag,sizeof(int),1,fp); - fwrite(&pppmflag,sizeof(int),1,fp); - fwrite(&msmflag,sizeof(int),1,fp); - fwrite(&dispersionflag,sizeof(int),1,fp); - fwrite(&tip4pflag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -template -void PairTableKokkos::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); - fread(&ewaldflag,sizeof(int),1,fp); - fread(&pppmflag,sizeof(int),1,fp); - fread(&msmflag,sizeof(int),1,fp); - fread(&dispersionflag,sizeof(int),1,fp); - fread(&tip4pflag,sizeof(int),1,fp); - } - MPI_Bcast(&tabstyle,1,MPI_INT,0,world); - MPI_Bcast(&tablength,1,MPI_INT,0,world); - MPI_Bcast(&ewaldflag,1,MPI_INT,0,world); - MPI_Bcast(&pppmflag,1,MPI_INT,0,world); - MPI_Bcast(&msmflag,1,MPI_INT,0,world); - MPI_Bcast(&dispersionflag,1,MPI_INT,0,world); - MPI_Bcast(&tip4pflag,1,MPI_INT,0,world); -} - -/* ---------------------------------------------------------------------- */ - -template -double PairTableKokkos::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, - double &fforce) -{ - int itable; - double fraction,value,a,b,phi; - int tlm1 = tablength - 1; - - Table *tb = &tables[tabindex[itype][jtype]]; - if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); - - if (tabstyle == LOOKUP) { - itable = static_cast ((rsq-tb->innersq) * tb->invdelta); - if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); - fforce = factor_lj * tb->f[itable]; - } else if (tabstyle == LINEAR) { - itable = static_cast ((rsq-tb->innersq) * tb->invdelta); - if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); - fraction = (rsq - tb->rsq[itable]) * tb->invdelta; - value = tb->f[itable] + fraction*tb->df[itable]; - fforce = factor_lj * value; - } else if (tabstyle == SPLINE) { - itable = static_cast ((rsq-tb->innersq) * tb->invdelta); - if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); - b = (rsq - tb->rsq[itable]) * tb->invdelta; - a = 1.0 - b; - value = a * tb->f[itable] + b * tb->f[itable+1] + - ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * - tb->deltasq6; - fforce = factor_lj * value; - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - itable = rsq_lookup.i & tb->nmask; - itable >>= tb->nshiftbits; - fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable]; - value = tb->f[itable] + fraction*tb->df[itable]; - fforce = factor_lj * value; - } - - if (tabstyle == LOOKUP) - phi = tb->e[itable]; - else if (tabstyle == LINEAR || tabstyle == BITMAP) - phi = tb->e[itable] + fraction*tb->de[itable]; - else - phi = a * tb->e[itable] + b * tb->e[itable+1] + - ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; - return factor_lj*phi; -} - -/* ---------------------------------------------------------------------- - return the Coulomb cutoff for tabled potentials - called by KSpace solvers which require that all pairwise cutoffs be the same - loop over all tables not just those indexed by tabindex[i][j] since - no way to know which tables are active since pair::init() not yet called -------------------------------------------------------------------------- */ - -template -void *PairTableKokkos::extract(const char *str, int &dim) -{ - if (strcmp(str,"cut_coul") != 0) return NULL; - if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); - - double cut_coul = tables[0].cut; - for (int m = 1; m < ntables; m++) - if (tables[m].cut != cut_coul) - error->all(FLERR, - "Pair table cutoffs must all be equal to use with KSpace"); - dim = 0; - return &tables[0].cut; -} - template void PairTableKokkos::init_style() { diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index 09e64804b4..7c021df61e 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -22,7 +22,7 @@ PairStyle(table/kk/host,PairTableKokkos) #ifndef LMP_PAIR_TABLE_KOKKOS_H #define LMP_PAIR_TABLE_KOKKOS_H -#include "pair.h" +#include "pair_table.h" #include "pair_kokkos.h" #include "neigh_list_kokkos.h" #include "atom_kokkos.h" @@ -38,7 +38,7 @@ template class PairTableComputeFunctor; template -class PairTableKokkos : public Pair { +class PairTableKokkos : public PairTable { public: enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER}; @@ -59,18 +59,9 @@ class PairTableKokkos : public Pair { const NeighListKokkos &list) const; */ void settings(int, char **); - void coeff(int, char **); double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - double single(int, int, int, int, double, double, double, double &); - void *extract(const char *, int &); - void init_style(); - protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; @@ -107,17 +98,6 @@ class PairTableKokkos : public Pair { typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; }; - struct Table { - int ninput,rflag,fpflag,match,ntablebits; - int nshiftbits,nmask; - double rlo,rhi,fplo,fphi,cut; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double innersq,delta,invdelta,deltasq6; - double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; - }; - int ntables; - Table *tables; TableDeviceConst d_table_const; TableDevice* d_table; TableHost* h_table; @@ -128,15 +108,6 @@ class PairTableKokkos : public Pair { typename ArrayTypes::t_ffloat_2d d_cutsq; void allocate(); - void read_table(Table *, char *, char *); - void param_extract(Table *, char *); - void bcast_table(Table *); - void spline_table(Table *); - void compute_table(Table *); - void null_table(Table *); - void free_table(Table *); - void spline(double *, double *, int, double, double, double *); - double splint(double *, double *, double *, int, double); typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; @@ -213,11 +184,6 @@ class PairTableKokkos : public Pair { friend void pair_virial_fdotr_compute(PairTableKokkos*); }; - - - - - } #endif @@ -297,4 +263,10 @@ E: Cannot use chosen neighbor list style with lj/cut/kk That style is not supported by Kokkos. + + + */ + + + diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp new file mode 100644 index 0000000000..4c809d98bd --- /dev/null +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -0,0 +1,634 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Stan Moore (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_table_rx_kokkos.h" +#include "kokkos.h" +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "memory.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; + +enum{NONE,RLINEAR,RSQ,BMP}; +enum{FULL,HALFTHREAD,HALF}; + +#define MAXLINE 1024 + +/* ---------------------------------------------------------------------- */ + +template +PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTableRX(lmp) +{ + update_table = 0; + atomKK = (AtomKokkos *) atom; + ntables = 0; + tables = NULL; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + h_table = new TableHost(); + d_table = new TableDevice(); +} + +/* ---------------------------------------------------------------------- */ + +template +PairTableRXKokkos::~PairTableRXKokkos() +{ +/* for (int m = 0; m < ntables; m++) free_table(&tables[m]); + memory->sfree(tables); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(tabindex); + }*/ + delete h_table; + delete d_table; + +} + +/* ---------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::compute(int eflag_in, int vflag_in) +{ + if(update_table) + create_kokkos_tables(); + if(tabstyle == LOOKUP) + compute_style(eflag_in,vflag_in); + if(tabstyle == LINEAR) + compute_style(eflag_in,vflag_in); + if(tabstyle == SPLINE) + compute_style(eflag_in,vflag_in); + if(tabstyle == BITMAP) + compute_style(eflag_in,vflag_in); +} + +template +template +void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) +{ + eflag = eflag_in; + vflag = vflag_in; + + if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1; + + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + atomKK->sync(execution_space,datamask_read); + //k_cutsq.template sync(); + //k_params.template sync(); + if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); + else atomKK->modified(execution_space,F_MASK); + + x = c_x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + type = atomKK->k_type.view(); + nlocal = atom->nlocal; + nall = atom->nlocal + atom->nghost; + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; + newton_pair = force->newton_pair; + d_cutsq = d_table->cutsq; + // loop over neighbors of my atoms + + EV_FLOAT ev; + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + if (neighflag == FULL) { + PairComputeFunctor,FULL,false,S_TableRXCompute > + ff(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); + else Kokkos::parallel_for(list->inum,ff); + } else if (neighflag == HALFTHREAD) { + PairComputeFunctor,HALFTHREAD,false,S_TableRXCompute > + ff(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); + else Kokkos::parallel_for(list->inum,ff); + } else if (neighflag == HALF) { + PairComputeFunctor,HALF,false,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == N2) { + PairComputeFunctor,N2,false,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); + else Kokkos::parallel_for(nlocal,f); + } else if (neighflag == FULLCLUSTER) { + typedef PairComputeFunctor,FULLCLUSTER,false,S_TableRXCompute > + f_type; + f_type f(this,(NeighListKokkos*) list); + #ifdef KOKKOS_HAVE_CUDA + const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; + #else + const int teamsize = 1; + #endif + const int nteams = (list->inum*+teamsize-1)/teamsize; + Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); + if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); + else Kokkos::parallel_for(config,f); + } + } else { + if (neighflag == FULL) { + PairComputeFunctor,FULL,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == HALFTHREAD) { + PairComputeFunctor,HALFTHREAD,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == HALF) { + PairComputeFunctor,HALF,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); + else Kokkos::parallel_for(list->inum,f); + } else if (neighflag == N2) { + PairComputeFunctor,N2,true,S_TableRXCompute > + f(this,(NeighListKokkos*) list); + if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); + else Kokkos::parallel_for(nlocal,f); + } else if (neighflag == FULLCLUSTER) { + typedef PairComputeFunctor,FULLCLUSTER,true,S_TableRXCompute > + f_type; + f_type f(this,(NeighListKokkos*) list); + #ifdef KOKKOS_HAVE_CUDA + const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; + #else + const int teamsize = 1; + #endif + const int nteams = (list->inum*+teamsize-1)/teamsize; + Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); + if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); + else Kokkos::parallel_for(config,f); + } + } + + if (eflag) eng_vdwl += ev.evdwl; + if (vflag_global) { + virial[0] += ev.v[0]; + virial[1] += ev.v[1]; + virial[2] += ev.v[2]; + virial[3] += ev.v[3]; + virial[4] += ev.v[4]; + virial[5] += ev.v[5]; + } + + if (vflag_fdotr) pair_virial_fdotr_compute(this); +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairTableRXKokkos:: +compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + union_int_float_t rsq_lookup; + double fpair; + const int tidx = d_table_const.tabindex(itype,jtype); + //const Table* const tb = &tables[tabindex[itype][jtype]]; + + //if (rsq < d_table_const.innersq(tidx)) + // error->one(FLERR,"Pair distance < table inner cutoff"); + + + if (Specialisation::TabStyle == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + fpair = d_table_const.f(tidx,itable); + } else if (Specialisation::TabStyle == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } else if (Specialisation::TabStyle == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + + ((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } + return fpair; +} + +template +template +KOKKOS_INLINE_FUNCTION +F_FLOAT PairTableRXKokkos:: +compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + (void) i; + (void) j; + double evdwl; + union_int_float_t rsq_lookup; + const int tidx = d_table_const.tabindex(itype,jtype); + //const Table* const tb = &tables[tabindex[itype][jtype]]; + + //if (rsq < d_table_const.innersq(tidx)) + // error->one(FLERR,"Pair distance < table inner cutoff"); + + if (Specialisation::TabStyle == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + evdwl = d_table_const.e(tidx,itable); + } else if (Specialisation::TabStyle == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } else if (Specialisation::TabStyle == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (itable >= tlm1) + // error->one(FLERR,"Pair distance > table outer cutoff"); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + + ((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } + return evdwl; +} + +template +void PairTableRXKokkos::create_kokkos_tables() +{ + const int tlm1 = tablength-1; + + memory->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits"); + memory->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask"); + memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq"); + memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); + memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6"); + + if(tabstyle == LOOKUP) { + memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f"); + } + + if(tabstyle == LINEAR) { + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f"); + memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de"); + memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df"); + } + + if(tabstyle == SPLINE) { + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f"); + memory->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2"); + memory->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2"); + } + + if(tabstyle == BITMAP) { + int ntable = 1 << tablength; + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f"); + memory->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de"); + memory->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df"); + memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); + } + + for(int i=0; i < ntables; i++) { + Table* tb = &tables[i]; + + h_table->nshiftbits[i] = tb->nshiftbits; + h_table->nmask[i] = tb->nmask; + h_table->innersq[i] = tb->innersq; + h_table->invdelta[i] = tb->invdelta; + h_table->deltasq6[i] = tb->deltasq6; + + for(int j = 0; jrsq.dimension_1(); j++) + h_table->rsq(i,j) = tb->rsq[j]; + for(int j = 0; jdrsq.dimension_1(); j++) + h_table->drsq(i,j) = tb->drsq[j]; + for(int j = 0; je.dimension_1(); j++) + h_table->e(i,j) = tb->e[j]; + for(int j = 0; jde.dimension_1(); j++) + h_table->de(i,j) = tb->de[j]; + for(int j = 0; jf.dimension_1(); j++) + h_table->f(i,j) = tb->f[j]; + for(int j = 0; jdf.dimension_1(); j++) + h_table->df(i,j) = tb->df[j]; + for(int j = 0; je2.dimension_1(); j++) + h_table->e2(i,j) = tb->e2[j]; + for(int j = 0; jf2.dimension_1(); j++) + h_table->f2(i,j) = tb->f2[j]; + } + + + Kokkos::deep_copy(d_table->nshiftbits,h_table->nshiftbits); + Kokkos::deep_copy(d_table->nmask,h_table->nmask); + Kokkos::deep_copy(d_table->innersq,h_table->innersq); + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); + Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + Kokkos::deep_copy(d_table->drsq,h_table->drsq); + Kokkos::deep_copy(d_table->e,h_table->e); + Kokkos::deep_copy(d_table->de,h_table->de); + Kokkos::deep_copy(d_table->f,h_table->f); + Kokkos::deep_copy(d_table->df,h_table->df); + Kokkos::deep_copy(d_table->e2,h_table->e2); + Kokkos::deep_copy(d_table->f2,h_table->f2); + Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); + + d_table_const.nshiftbits = d_table->nshiftbits; + d_table_const.nmask = d_table->nmask; + d_table_const.innersq = d_table->innersq; + d_table_const.invdelta = d_table->invdelta; + d_table_const.deltasq6 = d_table->deltasq6; + d_table_const.rsq = d_table->rsq; + d_table_const.drsq = d_table->drsq; + d_table_const.e = d_table->e; + d_table_const.de = d_table->de; + d_table_const.f = d_table->f; + d_table_const.df = d_table->df; + d_table_const.e2 = d_table->e2; + d_table_const.f2 = d_table->f2; + + + Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); + update_table = 0; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::allocate() +{ + allocated = 1; + const int nt = atom->ntypes + 1; + + memory->create(setflag,nt,nt,"pair:setflag"); + memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); + memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); + + d_table_const.cutsq = d_table->cutsq; + d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); + memset(&cutsq[0][0],0,nt*nt*sizeof(double)); + memset(&tabindex[0][0],0,nt*nt*sizeof(int)); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::settings(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR,"Illegal pair_style command"); + + // new settings + + if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP; + else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR; + else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE; + else if (strcmp(arg[0],"bitmap") == 0) tabstyle = BITMAP; + else error->all(FLERR,"Unknown table style in pair_style command"); + + tablength = force->inumeric(FLERR,arg[1]); + if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + + // optional keywords + // assert the tabulation is compatible with a specific long-range solver + + int iarg = 2; + while (iarg < narg) { + if (strcmp(arg[iarg],"ewald") == 0) ewaldflag = 1; + else if (strcmp(arg[iarg],"pppm") == 0) pppmflag = 1; + else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; + else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; + else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + + // delete old tables, since cannot just change settings + + for (int m = 0; m < ntables; m++) free_table(&tables[m]); + memory->sfree(tables); + + if (allocated) { + memory->destroy(setflag); + + d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d(); + h_table->tabindex = typename ArrayTypes::t_int_2d(); + + d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + } + allocated = 0; + + ntables = 0; + tables = NULL; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +template +double PairTableRXKokkos::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + tabindex[j][i] = tabindex[i][j]; + + if(i +void PairTableRXKokkos::init_style() +{ + neighbor->request(this,instance_me); + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + neighbor->requests[irequest]->full_cluster = 0; + } else if (neighflag == N2) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full_cluster = 0; + } else if (neighflag == FULLCLUSTER) { + neighbor->requests[irequest]->full_cluster = 1; + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk"); + } +} + +/* +template template +KOKKOS_INLINE_FUNCTION +void PairTableRXKokkos:: +ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &fpair, + const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int NEWTON_PAIR = newton_pair; + const int VFLAG = vflag_either; + + if (EFLAG) { + if (eflag_atom) { + E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul); + if (NEWTON_PAIR || i < nlocal) eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) eatom[j] += epairhalf; + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEWTON_PAIR || i < nlocal) { + d_vatom(i,0) += 0.5*v0; + d_vatom(i,1) += 0.5*v1; + d_vatom(i,2) += 0.5*v2; + d_vatom(i,3) += 0.5*v3; + d_vatom(i,4) += 0.5*v4; + d_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || (NEIGHFLAG && j < nlocal)) { + d_vatom(j,0) += 0.5*v0; + d_vatom(j,1) += 0.5*v1; + d_vatom(j,2) += 0.5*v2; + d_vatom(j,3) += 0.5*v3; + d_vatom(j,4) += 0.5*v4; + d_vatom(j,5) += 0.5*v5; + } + } + } +} +*/ +template +void PairTableRXKokkos::cleanup_copy() { + // WHY needed: this prevents parent copy from deallocating any arrays + allocated = 0; + cutsq = NULL; + eatom = NULL; + vatom = NULL; + h_table=NULL; d_table=NULL; +} + +namespace LAMMPS_NS { +template class PairTableRXKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class PairTableRXKokkos; +#endif + +} + diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h new file mode 100644 index 0000000000..6f0616cc28 --- /dev/null +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -0,0 +1,269 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(table/rx/kk,PairTableRXKokkos) +PairStyle(table/rx/kk/device,PairTableRXKokkos) +PairStyle(table/rx/kk/host,PairTableRXKokkos) + +#else + +#ifndef LMP_PAIR_TABLE_RX_KOKKOS_H +#define LMP_PAIR_TABLE_RX_KOKKOS_H + +#include "pair_table_rx.h" +#include "pair_kokkos.h" +#include "neigh_list_kokkos.h" +#include "atom_kokkos.h" + +namespace LAMMPS_NS { + +template +struct S_TableRXCompute { + enum {TabStyle = TABSTYLE}; +}; + +template +class PairTableRXComputeFunctor; + +template +class PairTableRXKokkos : public PairTableRX { + public: + + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER}; + enum {COUL_FLAG=0}; + typedef DeviceType device_type; + + PairTableRXKokkos(class LAMMPS *); + virtual ~PairTableRXKokkos(); + + virtual void compute(int, int); + + template + void compute_style(int, int); + + /*template + KOKKOS_FUNCTION + EV_FLOAT compute_item(const int& i, + const NeighListKokkos &list) const; +*/ + void settings(int, char **); + double init_one(int, int); + void init_style(); + + protected: + enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + + int tabstyle,tablength; + /*struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d_randomread cutsq; + typename ArrayTypes::t_int_2d_randomread tabindex; + typename ArrayTypes::t_int_1d_randomread nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + };*/ + //Its faster not to use texture fetch if the number of tables is less than 32! + struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_int_1d nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableDevice { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_int_1d nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableHost { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_int_1d nshiftbits,nmask; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + TableDeviceConst d_table_const; + TableDevice* d_table; + TableHost* h_table; + + int **tabindex; + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + + typename ArrayTypes::t_ffloat_2d d_cutsq; + + void allocate(); + + typename ArrayTypes::t_x_array_randomread x; + typename ArrayTypes::t_x_array_const c_x; + typename ArrayTypes::t_f_array f; + typename ArrayTypes::t_int_1d_randomread type; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; + + protected: + int nlocal,nall,eflag,vflag,neighflag,newton_pair; + + int update_table; + void create_kokkos_tables(); + void cleanup_copy(); + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + + template + KOKKOS_INLINE_FUNCTION + F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { + return 0; + } + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + + friend void pair_virial_fdotr_compute(PairTableRXKokkos*); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair distance < table inner cutoff + +Two atoms are closer together than the pairwise table allows. + +E: Pair distance > table outer cutoff + +Two atoms are further apart than the pairwise table allows. + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Unknown table style in pair_style command + +Style of table is invalid for use with pair_style table command. + +E: Illegal number of pair table entries + +There must be at least 2 table entries. + +E: Invalid pair table length + +Length of read-in pair table is invalid + +E: Invalid pair table cutoff + +Cutoffs in pair_coeff command are not valid with read-in pair table. + +E: Bitmapped table in file does not match requested table + +Setting for bitmapped table in pair_coeff command must match table +in file exactly. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open file %s + +The specified file cannot be opened. Check that the path and name are +correct. If the file is a compressed file, also check that the gzip +executable can be found and run. + +E: Did not find keyword in table file + +Keyword used in pair_coeff command was not found in table file. + +E: Bitmapped table is incorrect length in table file + +Number of table entries is not a correct power of 2. + +E: Invalid keyword in pair table parameters + +Keyword used in list of table parameters is not recognized. + +E: Pair table parameters did not set N + +List of pair table parameters must include N setting. + +E: Pair table cutoffs must all be equal to use with KSpace + +When using pair style table with a long-range KSpace solver, the +cutoffs for all atom type pairs must all be the same, since the +long-range solver starts at that cutoff. + +E: Cannot use chosen neighbor list style with lj/cut/kk + +That style is not supported by Kokkos. + + + + +*/ \ No newline at end of file diff --git a/src/USER-DPD/pair_multi_lucy.h b/src/USER-DPD/pair_multi_lucy.h index f3c67e4fa4..0a2d2f9885 100644 --- a/src/USER-DPD/pair_multi_lucy.h +++ b/src/USER-DPD/pair_multi_lucy.h @@ -18,7 +18,7 @@ PairStyle(multi/lucy,PairMultiLucy) #else #ifndef LMP_PAIR_MULTI_LUCY_H -#define LMP_PAIR_MUTLI_LUCY_H +#define LMP_PAIR_MULTI_LUCY_H #include "pair.h" diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index cd107f1519..431293e823 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -59,8 +59,7 @@ static const char cite_pair_multi_lucy_rx[] = /* ---------------------------------------------------------------------- */ -PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), - ntables(0), tables(NULL), tabindex(NULL), site1(NULL), site2(NULL) +PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp) { if (lmp->citeme) lmp->citeme->add(cite_pair_multi_lucy_rx); @@ -69,6 +68,9 @@ PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), ntables = 0; tables = NULL; + tabindex = NULL; + site1 = site2 = NULL; + comm_forward = 1; comm_reverse = 1; diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 596a6c684d..2913716c5a 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -18,7 +18,7 @@ PairStyle(multi/lucy/rx,PairMultiLucyRX) #else #ifndef LMP_PAIR_MULTI_LUCY_RX_H -#define LMP_PAIR_MUTLI_LUCY_RX_H +#define LMP_PAIR_MULTI_LUCY_RX_H #include "pair.h" diff --git a/src/pair_table.h b/src/pair_table.h index 6cfd9df832..358491f7cf 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -30,9 +30,9 @@ class PairTable : public Pair { virtual ~PairTable(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); - double init_one(int, int); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -58,7 +58,7 @@ class PairTable : public Pair { int **tabindex; - void allocate(); + virtual void allocate(); void read_table(Table *, char *, char *); void param_extract(Table *, char *); void bcast_table(Table *); From f93c62d3e20301ea53e41a5a6f50b8aa9957d942 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 13 Dec 2016 16:54:00 -0700 Subject: [PATCH 008/439] Reverting accidental change --- src/USER-DPD/pair_multi_lucy_rx.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index 431293e823..cd107f1519 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -59,7 +59,8 @@ static const char cite_pair_multi_lucy_rx[] = /* ---------------------------------------------------------------------- */ -PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp) +PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), + ntables(0), tables(NULL), tabindex(NULL), site1(NULL), site2(NULL) { if (lmp->citeme) lmp->citeme->add(cite_pair_multi_lucy_rx); @@ -68,9 +69,6 @@ PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp) ntables = 0; tables = NULL; - tabindex = NULL; - site1 = site2 = NULL; - comm_forward = 1; comm_reverse = 1; From 3e2cd6d265db7bbbe97cc2dc00977cead964e67c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 14 Dec 2016 11:46:04 -0700 Subject: [PATCH 009/439] Merging from master to 13Dec16 version --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 1 - src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 -- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 2 -- src/KOKKOS/pair_table_rx_kokkos.cpp | 35 +---------------------- src/KOKKOS/pair_table_rx_kokkos.h | 10 +------ src/KOKKOS/pair_vashishta_kokkos.cpp | 1 - src/neigh_request.cpp | 1 - src/neigh_request.h | 1 - 8 files changed, 2 insertions(+), 51 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index f7e1fecc09..45da5bf165 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -317,7 +317,6 @@ void PairDPDfdtEnergyKokkos::init_style() if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; } else { error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index a7d5569537..569d131af7 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -87,12 +87,10 @@ void PairExp6rxKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index de70ae86f5..d1a13b12fd 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -101,12 +101,10 @@ void PairMultiLucyRXKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 4c809d98bd..bf32d1c14f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -96,7 +96,7 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) eflag = eflag_in; vflag = vflag_in; - if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1; + if (neighflag == FULL) no_virial_fdotr_compute = 1; if (eflag || vflag) ev_setup(eflag,vflag); @@ -143,19 +143,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); - } else if (neighflag == FULLCLUSTER) { - typedef PairComputeFunctor,FULLCLUSTER,false,S_TableRXCompute > - f_type; - f_type f(this,(NeighListKokkos*) list); - #ifdef KOKKOS_HAVE_CUDA - const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; - #else - const int teamsize = 1; - #endif - const int nteams = (list->inum*+teamsize-1)/teamsize; - Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); - if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); - else Kokkos::parallel_for(config,f); } } else { if (neighflag == FULL) { @@ -178,19 +165,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); - } else if (neighflag == FULLCLUSTER) { - typedef PairComputeFunctor,FULLCLUSTER,true,S_TableRXCompute > - f_type; - f_type f(this,(NeighListKokkos*) list); - #ifdef KOKKOS_HAVE_CUDA - const int teamsize = Kokkos::Impl::is_same::value ? 32 : 1; - #else - const int teamsize = 1; - #endif - const int nteams = (list->inum*+teamsize-1)/teamsize; - Kokkos::TeamPolicy config(nteams,teamsize,NeighClusterSize); - if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev); - else Kokkos::parallel_for(config,f); } } @@ -511,19 +485,12 @@ void PairTableRXKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->full_cluster = 0; } else if (neighflag == N2) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; - } else if (neighflag == FULLCLUSTER) { - neighbor->requests[irequest]->full_cluster = 1; - neighbor->requests[irequest]->full = 1; - neighbor->requests[irequest]->half = 0; } else { error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk"); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 6f0616cc28..b379901201 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -41,7 +41,7 @@ template class PairTableRXKokkos : public PairTableRX { public: - enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER}; + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; enum {COUL_FLAG=0}; typedef DeviceType device_type; @@ -141,45 +141,37 @@ class PairTableRXKokkos : public PairTableRX { friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; friend class PairComputeFunctor >; - friend class PairComputeFunctor >; friend void pair_virial_fdotr_compute(PairTableRXKokkos*); }; diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index 73e4e04f98..bf3b5bae85 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -603,7 +603,6 @@ void PairVashishtaKokkos::init_style() if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full_cluster = 0; if (neighflag == FULL) neighbor->requests[irequest]->ghost = 1; else diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index 4a3eb14933..a8ba8496cd 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -39,7 +39,6 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp) gran = granhistory = 0; respainner = respamiddle = respaouter = 0; half_from_full = 0; - full_cluster = 0; // only set when command = 1; diff --git a/src/neigh_request.h b/src/neigh_request.h index 0b561710e7..62cb11f830 100644 --- a/src/neigh_request.h +++ b/src/neigh_request.h @@ -47,7 +47,6 @@ class NeighRequest : protected Pointers { int respainner; // 1 if a rRESPA inner list int respamiddle; // 1 if a rRESPA middle list int respaouter; // 1 if a rRESPA outer list - int full_cluster; // only used by Kokkos pair styles // command_style only set if command = 1 // allows print_pair_info() to access command name From a9d26b3f4aadbf8e7a7aa91190d513b6a02217d2 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 14 Dec 2016 12:58:02 -0700 Subject: [PATCH 010/439] Updates to Kokkos files --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 143 ++++++++++++++--------- src/KOKKOS/fix_eos_table_rx_kokkos.h | 21 ++++ src/KOKKOS/pair_exp6_rx_kokkos.cpp | 16 ++- src/KOKKOS/pair_exp6_rx_kokkos.h | 2 + src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 33 +++--- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 2 + 6 files changed, 145 insertions(+), 72 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index a1e0b1a07d..faf490fcc0 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -42,6 +42,9 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + k_error_flag = DAT::tdual_int_scalar("fix:error_flag"); + k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); } /* ---------------------------------------------------------------------- */ @@ -65,22 +68,33 @@ void FixEOStableRXKokkos::setup(int vflag) dpdTheta= atomKK->k_dpdTheta.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); - double duChem; - for (int i = 0; i < nlocal; i++) // parallel_for - if (mask[i] & groupbit){ - duChem = uCG[i] - uCGnew[i]; - uChem[i] += duChem; - uCG[i] = 0.0; - uCGnew[i] = 0.0; - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); - for (int i = 0; i < nlocal; i++) // parallel_for - if (mask[i] & groupbit) - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); +} + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXSetup, const int &i) const { + if (mask[i] & groupbit) { + const double duChem = uCG[i] - uCGnew[i]; + uChem[i] += duChem; + uCG[i] = 0.0; + uCGnew[i] = 0.0; + } +} + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLookup, const int &i) const { + if (mask[i] & groupbit) + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); } /* ---------------------------------------------------------------------- */ @@ -94,25 +108,28 @@ void FixEOStableRXKokkos::init() uMech = atomKK->k_uMech.view(); uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); - double tmp; - if(this->restart_reset){ - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); - } else { - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - if(dpdTheta[i] <= 0.0) - error->one(FLERR,"Internal temperature <= zero"); - energy_lookup(i,dpdTheta[i],tmp); - uCond[i] = tmp / 2.0; - uMech[i] = tmp / 2.0; - uChem[i] = 0.0; - } - } + if (this->restart_reset) + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); } +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXInit, const int &i) const { + double tmp; + if (mask[i] & groupbit) { + if(dpdTheta[i] <= 0.0) + k_error_flag.d_view() = 1; + energy_lookup(i,dpdTheta[i],tmp); + uCond[i] = tmp / 2.0; + uMech[i] = tmp / 2.0; + uChem[i] = 0.0; + } +} /* ---------------------------------------------------------------------- */ @@ -126,12 +143,19 @@ void FixEOStableRXKokkos::post_integrate() uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); - if(dpdTheta[i] <= 0.0) - error->one(FLERR,"Internal temperature <= zero"); - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); +} + +template +KOKKOS_INLINE_FUNCTION +void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLookup2, const int &i) const { + if (mask[i] & groupbit){ + temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); + if (dpdTheta[i] <= 0.0) + k_error_flag.d_view() = 1; + } } /* ---------------------------------------------------------------------- */ @@ -152,23 +176,14 @@ void FixEOStableRXKokkos::end_of_step() // Communicate the ghost uCGnew comm->reverse_comm_fix(this); - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - duChem = uCG[i] - uCGnew[i]; - uChem[i] += duChem; - uCG[i] = 0.0; - uCGnew[i] = 0.0; - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - temperature_lookup(i,uCond[i]+uMech[i]+uChem[i],dpdTheta[i]); - if(dpdTheta[i] <= 0.0) - error->one(FLERR,"Internal temperature <= zero"); - } + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + + error_check(); } /* ---------------------------------------------------------------------- @@ -242,13 +257,11 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub // Apply the Secant Method for(it=0; itone(FLERR,"NaN detected in secant solver."); + if(isnan(f1) || isnan(f2)) k_error_flag.d_view() = 2; temp = t1; temp = MAX(temp,tb->lo); temp = MIN(temp,tb->hi); - char str[256]; - sprintf(str,"Secant solver did not converge because table bounds were exceeded: it=%d id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf dpdTheta=%lf\n",it,id,ui,thetai,t1,t2,f1,f2,temp); - error->warning(FLERR,str); + k_warning_flag.d_view() = 1; break; } temp = t2 - f2*(t2-t1)/(f2-f1); @@ -260,11 +273,9 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub f2 = u2 - ui; } if(it==maxit){ - char str[256]; - sprintf(str,"Maxit exceeded in secant solver: id=%d ui=%lf thetai=%lf t1=%lf t2=%lf f1=%lf f2=%lf\n",id,ui,thetai,t1,t2,f1,f2); if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2)) - error->one(FLERR,"NaN detected in secant solver."); - error->one(FLERR,str); + k_error_flag.d_view() = 2; + k_error_flag.d_view() = 3; } thetai = temp; } @@ -346,6 +357,30 @@ void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, doub /* ---------------------------------------------------------------------- */ +template +void FixEOStableRXKokkos::error_check() +{ + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view() == 1) + error->one(FLERR,"Internal temperature <= zero"); + else if (k_error_flag.h_view() == 2) + error->one(FLERR,"NaN detected in secant solver."); + else if (k_error_flag.h_view() == 3) + error->one(FLERR,"Maxit exceeded in secant solver."); + + k_warning_flag.template modify(); + k_warning_flag.template sync(); + if (k_warning_flag.h_view()) { + error->warning(FLERR,"Secant solver did not converge because table bounds were exceeded."); + k_warning_flag.h_view() = 0; + k_warning_flag.template modify(); + k_warning_flag.template sync(); + } +} + +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class FixEOStableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 9eccd67c54..9b0ca366a0 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -27,6 +27,11 @@ FixStyle(eos/table/rx/kk/host,FixEOStableRXKokkos) namespace LAMMPS_NS { +struct TagFixEOStableRXInit{}; +struct TagFixEOStableRXSetup{}; +struct TagFixEOStableRXTemperatureLookup{}; +struct TagFixEOStableRXTemperatureLookup2{}; + template class FixEOStableRXKokkos : public FixEOStableRX { public: @@ -41,6 +46,18 @@ class FixEOStableRXKokkos : public FixEOStableRX { void post_integrate(); void end_of_step(); + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXInit, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXSetup, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXTemperatureLookup, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagFixEOStableRXTemperatureLookup2, const int&) const; + KOKKOS_INLINE_FUNCTION void energy_lookup(int, double, double &) const; @@ -59,12 +76,16 @@ class FixEOStableRXKokkos : public FixEOStableRX { //Table *tables, *tables2; void allocate(); + void error_check(); //double *dHf; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; + DAT::tdual_int_scalar k_error_flag; + DAT::tdual_int_scalar k_warning_flag; + int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); int pack_forward_comm(int , int *, double *, int, int *); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 569d131af7..c46f3d037d 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -56,6 +56,8 @@ PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } /* ---------------------------------------------------------------------- */ @@ -168,6 +170,11 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); } + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view()) + error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); d_numneigh = k_list->d_numneigh; @@ -184,6 +191,11 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view()) + error->all(FLERR,"alpha_ij is 6.0 in pair exp6"); + if (eflag_global) eng_vdwl += ev.evdwl; if (vflag_global) { virial[0] += ev.v[0]; @@ -358,7 +370,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeall(FLERR,"alpha_ij is 6.0 in pair exp6"); + k_error_flag.d_view() = 1; // A3. Compute some convenient quantities for evaluating the force rminv = 1.0/rmOld12_ij; @@ -774,7 +786,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double } } if(nTotal < 1e-8 || nTotal_old < 1e-8) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + k_error_flag.d_view() = 1; // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) fractionOFA_old = nTotalOFA_old / nTotal_old; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index b0fbd3d9e5..366cf99d75 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -103,6 +103,8 @@ class PairExp6rxKokkos : public PairExp6rx { DAT::t_efloat_1d d_eatom; DAT::t_virial_array d_vatom; + DAT::tdual_int_scalar k_error_flag; + typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index d1a13b12fd..bea7cb6b0b 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -70,6 +70,8 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + + k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } /* ---------------------------------------------------------------------- */ @@ -180,6 +182,15 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view() == 1) + error->one(FLERR,"Density < table inner cutoff"); + else if (k_error_flag.h_view() == 2) + error->one(FLERR,"Density > table outer cutoff"); + else if (k_error_flag.h_view() == 3) + error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + if (eflag_global) eng_vdwl += ev.evdwl; if (vflag_global) { virial[0] += ev.v[0]; @@ -265,19 +276,13 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeinnersq || rho[j]*rho[j] < tb->innersq){ - //printf("Table inner cutoff = %lf\n",sqrt(tb->innersq)); - //printf("rho[%d]=%lf\n",i,rho[i]); - //printf("rho[%d]=%lf\n",j,rho[j]); - error->one(FLERR,"Density < table inner cutoff"); + k_error_flag.d_view() = 1; } if (tabstyle == LOOKUP) { itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); if (itable >= tlm1 || jtable >= tlm1){ - //printf("Table outer index = %d\n",tlm1); - //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); - //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); - error->one(FLERR,"Density > table outer cutoff"); + k_error_flag.d_view() = 2; } A_i = tb->f[itable]; A_j = tb->f[jtable]; @@ -290,10 +295,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); if (itable >= tlm1 || jtable >= tlm1){ - //printf("Table outer index = %d\n",tlm1); - //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); - //printf("jtableIndex=%d rho[%d]=%lf\n",jtable,j,rho[j]); - error->one(FLERR,"Density > table outer cutoff"); + k_error_flag.d_view() = 2; } if(itable<0) itable=0; if(itable>=tlm1) itable=tlm1; @@ -314,7 +316,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeone(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + } else k_error_flag.d_view() = 3; if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; @@ -341,13 +343,12 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputee[itable]; else if (tabstyle == LINEAR){ if (itable >= tlm1){ - //printf("itableIndex=%d rho[%d]=%lf\n",itable,i,rho[i]); - error->one(FLERR,"Density > table outer cutoff"); + k_error_flag.d_view() = 2; } if(itable==0) fraction_i=0.0; else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); evdwl = tb->e[itable] + fraction_i*tb->de[itable]; - } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); + } else k_error_flag.d_view() = 3; evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; evdwlOld = fractionOld1_i*evdwl; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index 74a10ddee1..ff22516eb1 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -130,6 +130,8 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; + DAT::tdual_int_scalar k_error_flag; + typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; From c0d6cbbdd3f135578b584525c92e447c663e2e1b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 15 Dec 2016 11:18:50 -0700 Subject: [PATCH 011/439] Updates to Kokkos files --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 72 ++++ src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 3 + src/KOKKOS/pair_exp6_rx_kokkos.cpp | 68 ++- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 490 ++++++++++++++-------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 79 +++- src/USER-DPD/fix_eos_table_rx.cpp | 2 + src/USER-DPD/pair_multi_lucy_rx.cpp | 2 + src/USER-DPD/pair_table_rx.cpp | 2 + src/atom_masks.h | 12 + 10 files changed, 533 insertions(+), 199 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index c79559172f..58fc9c46c3 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1801,6 +1801,15 @@ void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.sync(); if (mask & MASK_MASK) atomKK->k_mask.sync(); if (mask & IMAGE_MASK) atomKK->k_image.sync(); + if (mask & DPDRHO_MASK) atomKK->k_rho.sync(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync(); + if (mask & UCOND_MASK) atomKK->k_uCond.sync(); + if (mask & UMECH_MASK) atomKK->k_uMech.sync(); + if (mask & UCHEM_MASK) atomKK->k_uChem.sync(); + if (mask & UCG_MASK) atomKK->k_uCG.sync(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.sync(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.sync(); } else { if (mask & X_MASK) atomKK->k_x.sync(); if (mask & V_MASK) atomKK->k_v.sync(); @@ -1809,6 +1818,15 @@ void AtomVecDPDKokkos::sync(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.sync(); if (mask & MASK_MASK) atomKK->k_mask.sync(); if (mask & IMAGE_MASK) atomKK->k_image.sync(); + if (mask & DPDRHO_MASK) atomKK->k_rho.sync(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.sync(); + if (mask & UCOND_MASK) atomKK->k_uCond.sync(); + if (mask & UMECH_MASK) atomKK->k_uMech.sync(); + if (mask & UCHEM_MASK) atomKK->k_uChem.sync(); + if (mask & UCG_MASK) atomKK->k_uCG.sync(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.sync(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.sync(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.sync(); } } @@ -1831,6 +1849,24 @@ void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned in perform_async_copy(atomKK->k_mask,space); if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) perform_async_copy(atomKK->k_image,space); + if ((mask & DPDRHO_MASK) && atomKK->k_rho.need_sync()) + perform_async_copy(atomKK->k_rho,space); + if ((mask & DPDTHETA_MASK) && atomKK->k_dpdTheta.need_sync()) + perform_async_copy(atomKK->k_dpdTheta,space); + if ((mask & UCOND_MASK) && atomKK->k_uCond.need_sync()) + perform_async_copy(atomKK->k_uCond,space); + if ((mask & UMECH_MASK) && atomKK->k_uMech.need_sync()) + perform_async_copy(atomKK->k_uMech,space); + if ((mask & UCHEM_MASK) && atomKK->k_uChem.need_sync()) + perform_async_copy(atomKK->k_uChem,space); + if ((mask & UCG_MASK) && atomKK->k_uCG.need_sync()) + perform_async_copy(atomKK->k_uCG,space); + if ((mask & UCGNEW_MASK) && atomKK->k_uCGnew.need_sync()) + perform_async_copy(atomKK->k_uCGnew,space); + if ((mask & DUCHEM_MASK) && atomKK->k_duChem.need_sync()) + perform_async_copy(atomKK->k_duChem,space); + if ((mask & DVECTOR_MASK) && atomKK->k_dvector.need_sync()) + perform_async_copy(atomKK->k_dvector,space); } else { if ((mask & X_MASK) && atomKK->k_x.need_sync()) perform_async_copy(atomKK->k_x,space); @@ -1846,6 +1882,24 @@ void AtomVecDPDKokkos::sync_overlapping_device(ExecutionSpace space, unsigned in perform_async_copy(atomKK->k_mask,space); if ((mask & IMAGE_MASK) && atomKK->k_image.need_sync()) perform_async_copy(atomKK->k_image,space); + if ((mask & DPDRHO_MASK) && atomKK->k_rho.need_sync()) + perform_async_copy(atomKK->k_rho,space); + if ((mask & DPDTHETA_MASK) && atomKK->k_dpdTheta.need_sync()) + perform_async_copy(atomKK->k_dpdTheta,space); + if ((mask & UCOND_MASK) && atomKK->k_uCond.need_sync()) + perform_async_copy(atomKK->k_uCond,space); + if ((mask & UMECH_MASK) && atomKK->k_uMech.need_sync()) + perform_async_copy(atomKK->k_uMech,space); + if ((mask & UCHEM_MASK) && atomKK->k_uChem.need_sync()) + perform_async_copy(atomKK->k_uChem,space); + if ((mask & UCG_MASK) && atomKK->k_uCG.need_sync()) + perform_async_copy(atomKK->k_uCG,space); + if ((mask & UCGNEW_MASK) && atomKK->k_uCGnew.need_sync()) + perform_async_copy(atomKK->k_uCGnew,space); + if ((mask & DUCHEM_MASK) && atomKK->k_duChem.need_sync()) + perform_async_copy(atomKK->k_duChem,space); + if ((mask & DVECTOR_MASK) && atomKK->k_dvector.need_sync()) + perform_async_copy(atomKK->k_dvector,space); } } @@ -1861,6 +1915,15 @@ void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.modify(); if (mask & MASK_MASK) atomKK->k_mask.modify(); if (mask & IMAGE_MASK) atomKK->k_image.modify(); + if (mask & DPDRHO_MASK) atomKK->k_rho.modify(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.modify(); + if (mask & UCOND_MASK) atomKK->k_uCond.modify(); + if (mask & UMECH_MASK) atomKK->k_uMech.modify(); + if (mask & UCHEM_MASK) atomKK->k_uChem.modify(); + if (mask & UCG_MASK) atomKK->k_uCG.modify(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.modify(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.modify(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.modify(); } else { if (mask & X_MASK) atomKK->k_x.modify(); if (mask & V_MASK) atomKK->k_v.modify(); @@ -1869,6 +1932,15 @@ void AtomVecDPDKokkos::modified(ExecutionSpace space, unsigned int mask) if (mask & TYPE_MASK) atomKK->k_type.modify(); if (mask & MASK_MASK) atomKK->k_mask.modify(); if (mask & IMAGE_MASK) atomKK->k_image.modify(); + if (mask & DPDRHO_MASK) atomKK->k_rho.modify(); + if (mask & DPDTHETA_MASK) atomKK->k_dpdTheta.modify(); + if (mask & UCOND_MASK) atomKK->k_uCond.modify(); + if (mask & UMECH_MASK) atomKK->k_uMech.modify(); + if (mask & UCHEM_MASK) atomKK->k_uChem.modify(); + if (mask & UCG_MASK) atomKK->k_uCG.modify(); + if (mask & UCGNEW_MASK) atomKK->k_uCGnew.modify(); + if (mask & DUCHEM_MASK) atomKK->k_duChem.modify(); + if (mask & DVECTOR_MASK) atomKK->k_dvector.modify(); } } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index faf490fcc0..75e9b292f9 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -52,7 +52,7 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char template FixEOStableRXKokkos::~FixEOStableRXKokkos() { - + if (copymode) return; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 45da5bf165..0bfbb9491e 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -52,6 +52,8 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDP { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; + datamask_read = X_MASK | F_MASK | TYPE_MASK | TAG_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; cutsq = NULL; } @@ -357,6 +359,7 @@ double PairDPDfdtEnergyKokkos::init_one(int i, int j) m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone; } k_cutsq.h_view(i,j) = cutone*cutone; + k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j); k_cutsq.template modify(); return cutone; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index c46f3d037d..7e74f39ef0 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -54,8 +54,8 @@ PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } @@ -104,6 +104,8 @@ void PairExp6rxKokkos::init_style() template void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { + copymode = 1; + eflag = eflag_in; vflag = vflag_in; @@ -141,7 +143,9 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) special_coul[3] = force->special_coul[3]; newton_pair = force->newton_pair; - copymode = 1; + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); // Initialize the Exp6 parameter data for both the local // and ghost atoms. Make the parameter data persistent @@ -185,10 +189,22 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; - if (evflag) { - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } k_error_flag.template modify(); @@ -246,6 +262,12 @@ template template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { + + // These arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + Kokkos::View::value> > a_uCG = uCG; + Kokkos::View::value> > a_uCGnew = uCGnew; + int i,j,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq,r2inv,r6inv,forceExp6,factor_lj; @@ -287,6 +309,12 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } } + + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; + a_uCG[i] += uCG_i; + a_uCGnew[i] += uCGnew_i; } template diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index bea7cb6b0b..03bbaf9907 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -68,8 +68,14 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + update_table = 0; + ntables = 0; + tables = NULL; + h_table = new TableHost(); + d_table = new TableDevice(); k_error_flag = DAT::tdual_int_scalar("pair:error_flag"); } @@ -79,7 +85,10 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult template PairMultiLucyRXKokkos::~PairMultiLucyRXKokkos() { + if (copymode) return; + delete h_table; + delete d_table; } /* ---------------------------------------------------------------------- */ @@ -109,7 +118,7 @@ void PairMultiLucyRXKokkos::init_style() neighbor->requests[irequest]->half = 1; neighbor->requests[irequest]->ghost = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with multi/lucy/rx/kk"); } } @@ -118,6 +127,23 @@ void PairMultiLucyRXKokkos::init_style() template void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) { + if (update_table) + create_kokkos_tables(); + + if (tabstyle == LOOKUP) + compute_style(eflag_in,vflag_in); + else if(tabstyle == LINEAR) + compute_style(eflag_in,vflag_in); +} + +/* ---------------------------------------------------------------------- */ + +template +template +void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in) +{ + copymode = 1; + eflag = eflag_in; vflag = vflag_in; @@ -145,10 +171,14 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); + rho = atomKK->k_rho.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); dvector = atomKK->k_dvector.view(); - rho = atomKK->k_rho.view(); + + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDRHO_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); nlocal = atom->nlocal; int nghost = atom->nghost; @@ -176,10 +206,22 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; - if (evflag) { - Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - } else { - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } k_error_flag.template modify(); @@ -223,9 +265,13 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetParams, } template -template +template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii, EV_FLOAT& ev) const { +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii, EV_FLOAT& ev) const { + + // The f array is atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + int i,j,jj,inum,jnum,itype,jtype,itable; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq; @@ -239,8 +285,6 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXComputeinnersq || rho[j]*rho[j] < tb->innersq){ + //tb = &tables[tabindex[itype][jtype]]; + const int tidx = d_table_const.tabindex(itype,jtype); + //if (rho[i]*rho[i] < tb->innersq || rho[j]*rho[j] < tb->innersq){ + if (rho[i]*rho[i] < d_table_const.innersq(tidx) || rho[j]*rho[j] < d_table_const.innersq(tidx)){ k_error_flag.d_view() = 1; } - if (tabstyle == LOOKUP) { - itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); - jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + if (TABSTYLE == LOOKUP) { + //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + jtable = static_cast (((rho[j]*rho[j]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); if (itable >= tlm1 || jtable >= tlm1){ k_error_flag.d_view() = 2; } - A_i = tb->f[itable]; - A_j = tb->f[jtable]; + //A_i = tb->f[itable]; + A_i = d_table_const.f(tidx,itable); + //A_j = tb->f[jtable]; + A_j = d_table_const.f(tidx,jtable); const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; fpair /= sqrt(rsq); - } else if (tabstyle == LINEAR) { - itable = static_cast ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); - jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + } else if (TABSTYLE == LINEAR) { + //itable = static_cast ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); + itable = static_cast ((rho[i]*rho[i] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); + jtable = static_cast ((rho[j]*rho[j] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); if (itable >= tlm1 || jtable >= tlm1){ k_error_flag.d_view() = 2; } @@ -302,15 +354,19 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute=tlm1)jtable=tlm1; - fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); - fraction_j = (((rho[j]*rho[j]) - tb->rsq[jtable]) * tb->invdelta); + //fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx)); + //fraction_j = (((rho[j]*rho[j]) - tb->rsq[jtable]) * tb->invdelta); + fraction_j = (((rho[j]*rho[j]) - d_table_const.rsq(tidx,jtable)) * d_table_const.invdelta(tidx)); if(itable==0) fraction_i=0.0; if(itable==tlm1) fraction_i=0.0; if(jtable==0) fraction_j=0.0; if(jtable==tlm1) fraction_j=0.0; - A_i = tb->f[itable] + fraction_i*tb->df[itable]; - A_j = tb->f[jtable] + fraction_j*tb->df[jtable]; + //A_i = tb->f[itable] + fraction_i*tb->df[itable]; + A_i = d_table_const.f(tidx,itable) + fraction_i*d_table_const.df(tidx,itable); + //A_j = tb->f[jtable] + fraction_j*tb->df[jtable]; + A_j = d_table_const.f(tidx,jtable) + fraction_j*d_table_const.df(tidx,jtable); const double rfactor = 1.0-sqrt(rsq/d_cutsq(itype,jtype)); fpair = 0.5*(A_i + A_j)*(4.0-3.0*rfactor)*rfactor*rfactor*rfactor; @@ -325,29 +381,34 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputetemplate ev_tally(ev,i,j,0.0,fpair,delx,dely,delz); } } - f(i,0) += fx_i; - f(i,1) += fy_i; - f(i,2) += fz_i; + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; - tb = &tables[tabindex[itype][itype]]; - itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); - if (tabstyle == LOOKUP) evdwl = tb->e[itable]; - else if (tabstyle == LINEAR){ + //tb = &tables[tabindex[itype][itype]]; + const int tidx = d_table_const.tabindex(itype,itype); + //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); + itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + //if (TABSTYLE == LOOKUP) evdwl = tb->e[itable]; + if (TABSTYLE == LOOKUP) evdwl = d_table_const.e(tidx,itable); + else if (TABSTYLE == LINEAR){ if (itable >= tlm1){ k_error_flag.d_view() = 2; } if(itable==0) fraction_i=0.0; - else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); - evdwl = tb->e[itable] + fraction_i*tb->de[itable]; + //else fraction_i = (((rho[i]*rho[i]) - tb->rsq[itable]) * tb->invdelta); + else fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx)); + //evdwl = tb->e[itable] + fraction_i*tb->de[itable]; + evdwl = d_table_const.e(tidx,itable); + fraction_i*d_table_const.de(tidx,itable); } else k_error_flag.d_view() = 3; evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; @@ -364,121 +425,11 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute -template +template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii) const { +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairMultiLucyRXCompute(), ii, ev); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -template -void PairMultiLucyRXKokkos::coeff(int narg, char **arg) -{ - if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command"); - - bool rx_flag = false; - for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; - if (!rx_flag) error->all(FLERR,"PairMultiLucyRXKokkos requires a fix rx command."); - - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - int me; - MPI_Comm_rank(world,&me); - tables = (Table *) - memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); - Table *tb = &tables[ntables]; - null_table(tb); - if (me == 0) read_table(tb,arg[2],arg[3]); - bcast_table(tb); - - nspecies = atom->nspecies_dpd; - int n; - n = strlen(arg[3]) + 1; - site1 = new char[n]; - strcpy(site1,arg[4]); - - n = strlen(arg[4]) + 1; - site2 = new char[n]; - strcpy(site2,arg[5]); - - // set table cutoff - - if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]); - else if (tb->rflag) tb->cut = tb->rhi; - else tb->cut = tb->rfile[tb->ninput-1]; - - // error check on table parameters - // insure cutoff is within table - - if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); - if (tb->rflag == 0) { - rho_0 = tb->rfile[0]; - } else { - rho_0 = tb->rlo; - } - - tb->match = 0; - if (tabstyle == LINEAR && tb->ninput == tablength && - tb->rflag == RSQ) tb->match = 1; - - // spline read-in values and compute r,e,f vectors within table - - if (tb->match == 0) spline_table(tb); - compute_table(tb); - - // store ptr to table in tabindex - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - tabindex[i][j] = ntables; - setflag[i][j] = 1; - count++; - } - } - - if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); - ntables++; - - // Match site* to isite values. - - if (strcmp(site1, "1fluid") == 0) - isite1 = oneFluidParameter; - else { - isite1 = nspecies; - for (int ispecies = 0; ispecies < nspecies; ++ispecies) - if (strcmp(site1, atom->dname[ispecies]) == 0){ - isite1 = ispecies; - break; - } - - if (isite1 == nspecies) - error->all(FLERR,"Pair_multi_lucy_rx site1 is invalid."); - } - - if (strcmp(site2, "1fluid") == 0) - isite2 = oneFluidParameter; - else { - isite2 = nspecies; - for (int ispecies = 0; ispecies < nspecies; ++ispecies) - if (strcmp(site2, atom->dname[ispecies]) == 0){ - isite2 = ispecies; - break; - } - - if (isite2 == nspecies) - error->all(FLERR,"Pair_multi_lucy_rx site2 is invalid."); - } - + this->template operator()(TagPairMultiLucyRXCompute(), ii, ev); } /* ---------------------------------------------------------------------- */ @@ -486,12 +437,16 @@ void PairMultiLucyRXKokkos::coeff(int narg, char **arg) template void PairMultiLucyRXKokkos::computeLocalDensity() { + copymode = 1; + x = atomKK->k_x.view(); type = atomKK->k_type.view(); rho = atomKK->k_rho.view(); + h_rho = atomKK->k_rho.h_view; nlocal = atom->nlocal; - //sync + atomKK->sync(execution_space,X_MASK | TYPE_MASK | DPDRHO_MASK); + atomKK->modified(execution_space,DPDRHO_MASK); const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -514,16 +469,34 @@ void PairMultiLucyRXKokkos::computeLocalDensity() if (newton_pair) m += atom->nghost; Kokkos::parallel_for(Kokkos::RangePolicy(0,m),*this); -// rho = density at each atom -// loop over neighbors of my atoms - if (newton_pair) - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + // rho = density at each atom + // loop over neighbors of my atoms - if (newton_pair) comm->reverse_comm_pair(this); + if (neighflag == HALF) { + if (newton_pair) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else if (neighflag == HALFTHREAD) { + if (newton_pair) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + + // communicate and sum densities (on the host) + + if (newton_pair) { + atomKK->modified(execution_space,DPDRHO_MASK); + atomKK->sync(Host,DPDRHO_MASK); + comm->reverse_comm_pair(this); + atomKK->modified(Host,DPDRHO_MASK); + atomKK->sync(execution_space,DPDRHO_MASK); + } comm->forward_comm_pair(this); + + copymode = 0; } template @@ -536,6 +509,10 @@ template template KOKKOS_INLINE_FUNCTION void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { + + // The rho array is atomic for Half/Thread neighbor style + Kokkos::View::value> > a_rho = rho; + const int i = d_ilist[ii]; const double xtmp = x(i,0); @@ -567,7 +544,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; rho_i += factor; if (NEWTON_PAIR || j < nlocal) - rho[j] += factor; + a_rho[j] += factor; } else if (rsq < d_cutsq(itype,jtype)) { const double rcut = sqrt(d_cutsq(itype,jtype)); const double tmpFactor = 1.0-sqrt(rsq)/rcut; @@ -575,12 +552,12 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; rho_i += factor; if (NEWTON_PAIR || j < nlocal) - rho[j] += factor; + a_rho[j] += factor; } } } - rho[i] = rho_i; + a_rho[i] = rho_i; } /* ---------------------------------------------------------------------- */ @@ -630,16 +607,53 @@ void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, /* ---------------------------------------------------------------------- */ +template +int PairMultiLucyRXKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf, + int pbc_flag, int *pbc) +{ + d_sendlist = k_sendlist.view(); + iswap = iswap_in; + v_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + DeviceType::fence(); + return n; +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXPackForwardComm, const int &i) const { + int j = d_sendlist(iswap, i); + v_buf[i] = rho[j]; +} + +/* ---------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf) +{ + first = first_in; + v_buf = buf.view(); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + DeviceType::fence(); +} + +template +KOKKOS_INLINE_FUNCTION +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXUnpackForwardComm, const int &i) const { + rho[i + first] = v_buf[i]; +} + +/* ---------------------------------------------------------------------- */ + template int PairMultiLucyRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { int i,j,m; - rho = atomKK->k_rho.view(); m = 0; for (i = 0; i < n; i++) { j = list[i]; - buf[m++] = rho[j]; + buf[m++] = h_rho[j]; } return m; } @@ -650,11 +664,10 @@ template void PairMultiLucyRXKokkos::unpack_forward_comm(int n, int first, double *buf) { int i,m,last; - rho = atomKK->k_rho.view(); m = 0; last = first + n; - for (i = first; i < last; i++) rho[i] = buf[m++]; + for (i = first; i < last; i++) h_rho[i] = buf[m++]; } /* ---------------------------------------------------------------------- */ @@ -663,11 +676,10 @@ template int PairMultiLucyRXKokkos::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; - rho = atomKK->k_rho.view(); m = 0; last = first + n; - for (i = first; i < last; i++) buf[m++] = rho[i]; + for (i = first; i < last; i++) buf[m++] = h_rho[i]; return m; } @@ -677,12 +689,11 @@ template void PairMultiLucyRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; - rho = atomKK->k_rho.view(); m = 0; for (i = 0; i < n; i++) { j = list[i]; - rho[j] += buf[m++]; + h_rho[j] += buf[m++]; } } @@ -782,6 +793,145 @@ void PairMultiLucyRXKokkos::ev_tally(EV_FLOAT &ev, const int &i, con /* ---------------------------------------------------------------------- */ +template +void PairMultiLucyRXKokkos::create_kokkos_tables() +{ + const int tlm1 = tablength-1; + + memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq"); + memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); + memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6"); + + if(tabstyle == LOOKUP) { + memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f"); + } + + if(tabstyle == LINEAR) { + memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f"); + memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de"); + memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df"); + } + + for(int i=0; i < ntables; i++) { + Table* tb = &tables[i]; + + h_table->innersq[i] = tb->innersq; + h_table->invdelta[i] = tb->invdelta; + h_table->deltasq6[i] = tb->deltasq6; + + for(int j = 0; jrsq.dimension_1(); j++) + h_table->rsq(i,j) = tb->rsq[j]; + for(int j = 0; jdrsq.dimension_1(); j++) + h_table->drsq(i,j) = tb->drsq[j]; + for(int j = 0; je.dimension_1(); j++) + h_table->e(i,j) = tb->e[j]; + for(int j = 0; jde.dimension_1(); j++) + h_table->de(i,j) = tb->de[j]; + for(int j = 0; jf.dimension_1(); j++) + h_table->f(i,j) = tb->f[j]; + for(int j = 0; jdf.dimension_1(); j++) + h_table->df(i,j) = tb->df[j]; + for(int j = 0; je2.dimension_1(); j++) + h_table->e2(i,j) = tb->e2[j]; + for(int j = 0; jf2.dimension_1(); j++) + h_table->f2(i,j) = tb->f2[j]; + } + + + Kokkos::deep_copy(d_table->innersq,h_table->innersq); + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); + Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + Kokkos::deep_copy(d_table->drsq,h_table->drsq); + Kokkos::deep_copy(d_table->e,h_table->e); + Kokkos::deep_copy(d_table->de,h_table->de); + Kokkos::deep_copy(d_table->f,h_table->f); + Kokkos::deep_copy(d_table->df,h_table->df); + Kokkos::deep_copy(d_table->e2,h_table->e2); + Kokkos::deep_copy(d_table->f2,h_table->f2); + Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); + + d_table_const.innersq = d_table->innersq; + d_table_const.invdelta = d_table->invdelta; + d_table_const.deltasq6 = d_table->deltasq6; + d_table_const.rsq = d_table->rsq; + d_table_const.drsq = d_table->drsq; + d_table_const.e = d_table->e; + d_table_const.de = d_table->de; + d_table_const.f = d_table->f; + d_table_const.df = d_table->df; + d_table_const.e2 = d_table->e2; + d_table_const.f2 = d_table->f2; + + + Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); + update_table = 0; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::allocate() +{ + allocated = 1; + const int nt = atom->ntypes + 1; + + memory->create(setflag,nt,nt,"pair:setflag"); + memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); + memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); + + d_table_const.cutsq = d_table->cutsq; + d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); + memset(&cutsq[0][0],0,nt*nt*sizeof(double)); + memset(&tabindex[0][0],0,nt*nt*sizeof(int)); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +template +void PairMultiLucyRXKokkos::settings(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR,"Illegal pair_style command"); + + // new settings + + if (strcmp(arg[0],"lookup") == 0) tabstyle = LOOKUP; + else if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR; + else error->all(FLERR,"Unknown table style in pair_style command"); + + tablength = force->inumeric(FLERR,arg[1]); + if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + + // delete old tables, since cannot just change settings + + for (int m = 0; m < ntables; m++) free_table(&tables[m]); + memory->sfree(tables); + + if (allocated) { + memory->destroy(setflag); + + d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d(); + h_table->tabindex = typename ArrayTypes::t_int_2d(); + + d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + } + allocated = 0; + + ntables = 0; + tables = NULL; +} + +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class PairMultiLucyRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index ff22516eb1..a259588f78 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -29,9 +29,12 @@ PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos) namespace LAMMPS_NS { +struct TagPairMultiLucyRXPackForwardComm{}; +struct TagPairMultiLucyRXUnpackForwardComm{}; + struct TagPairMultiLucyRXgetParams{}; -template +template struct TagPairMultiLucyRXCompute{}; struct TagPairMultiLucyRXZero{}; @@ -50,24 +53,37 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { virtual ~PairMultiLucyRXKokkos(); void compute(int, int); + void settings(int, char **); + + template + void compute_style(int, int); + void init_style(); - void coeff(int, char **); + int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&, + int, int *); + void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&); int pack_forward_comm(int, int *, double *, int, int *); void unpack_forward_comm(int, int, double *); int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); void computeLocalDensity(); + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXPackForwardComm, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairMultiLucyRXUnpackForwardComm, const int&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagPairMultiLucyRXgetParams, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXCompute, const int&, EV_FLOAT&) const; + void operator()(TagPairMultiLucyRXCompute, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXCompute, const int&) const; + void operator()(TagPairMultiLucyRXCompute, const int&) const; KOKKOS_INLINE_FUNCTION void operator()(TagPairMultiLucyRXZero, const int&) const; @@ -92,6 +108,8 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { double rcut_type11; double factor_type11; + enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + //struct Table { // int ninput,rflag,fpflag,match; // double rlo,rhi,fplo,fphi,cut; @@ -100,14 +118,47 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { // double innersq,delta,invdelta,deltasq6; // double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; //}; - //Table *tables; + + int tabstyle,tablength; + /*struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d_randomread cutsq; + typename ArrayTypes::t_int_2d_randomread tabindex; + typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + };*/ + //Its faster not to use texture fetch if the number of tables is less than 32! + struct TableDeviceConst { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableDevice { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + struct TableHost { + typename ArrayTypes::t_ffloat_2d cutsq; + typename ArrayTypes::t_int_2d tabindex; + typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; + typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + }; + + TableDeviceConst d_table_const; + TableDevice* d_table; + TableHost* h_table; int **tabindex; + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; - //void read_table(Table *, char *, char *); - //void param_extract(Table *, char *); - - char *site1, *site2; + void allocate(); + int update_table; + void create_kokkos_tables(); + void cleanup_copy(); KOKKOS_INLINE_FUNCTION void getParams(int, double &, double &, double &, double &) const; @@ -118,6 +169,7 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { typename AT::t_f_array f; typename AT::t_int_1d_randomread type; typename AT::t_efloat_1d rho; + typename HAT::t_efloat_1d h_rho; typename AT::t_efloat_1d uCG, uCGnew; typename AT::t_float_2d dvector; @@ -135,6 +187,11 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { typename AT::tdual_ffloat_2d k_cutsq; typename AT::t_ffloat_2d d_cutsq; + int iswap; + int first; + typename AT::t_int_2d d_sendlist; + typename AT::t_xfloat_1d_um v_buf; + friend void pair_virial_fdotr_compute(PairMultiLucyRXKokkos*); }; diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index e10ce96089..8871bdd176 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -127,6 +127,8 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : FixEOStableRX::~FixEOStableRX() { + if (copymode) return; + for (int m = 0; m < ntables; m++) { free_table(&tables[m]); free_table(&tables2[m]); diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index cd107f1519..6b5c7cf40a 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -78,6 +78,8 @@ PairMultiLucyRX::PairMultiLucyRX(LAMMPS *lmp) : Pair(lmp), PairMultiLucyRX::~PairMultiLucyRX() { + if (copymode) return; + for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 902d0e5bb4..463e1838c6 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -50,6 +50,8 @@ PairTableRX::PairTableRX(LAMMPS *lmp) : Pair(lmp) PairTableRX::~PairTableRX() { + if (copymode) return; + for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); diff --git a/src/atom_masks.h b/src/atom_masks.h index 119f09f273..8e29448488 100644 --- a/src/atom_masks.h +++ b/src/atom_masks.h @@ -42,6 +42,18 @@ #define ENERGY_MASK 0x00010000 #define VIRIAL_MASK 0x00020000 +// DPD + +#define DPDRHO_MASK 0x00040000 +#define DPDTHETA_MASK 0x00080000 +#define UCOND_MASK 0x00100000 +#define UMECH_MASK 0x00200000 +#define UCHEM_MASK 0x00400000 +#define UCG_MASK 0x00800000 +#define UCGNEW_MASK 0x01000000 +#define DUCHEM_MASK 0x02000000 +#define DVECTOR_MASK 0x04000000 + // granular #define RADIUS_MASK 0x00100000 From d5f8f36442bfc14ba49c4090f465f87afc65a24e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 15 Dec 2016 15:48:09 -0700 Subject: [PATCH 012/439] Change to fix_property_atom to allow virtual override of grow_arrays() function --- src/fix_property_atom.cpp | 3 ++- src/fix_property_atom.h | 6 +++--- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index b83aadc95d..002260d8f0 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -134,7 +134,6 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : // register with Atom class nmax_old = 0; - grow_arrays(atom->nmax); atom->add_callback(0); atom->add_callback(1); if (border) atom->add_callback(2); @@ -190,6 +189,8 @@ int FixPropertyAtom::setmask() void FixPropertyAtom::init() { + grow_arrays(atom->nmax); + // error if atom style has changed since fix was defined // don't allow this b/c user could change to style that defines molecule,q diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 77a41f393a..d923d76cac 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class FixPropertyAtom : public Fix { public: FixPropertyAtom(class LAMMPS *, int, char **); - ~FixPropertyAtom(); + virtual ~FixPropertyAtom(); int setmask(); void init(); @@ -38,7 +38,7 @@ class FixPropertyAtom : public Fix { void write_data_section_keyword(int, FILE *); void write_data_section(int, FILE *, int, double **, int); - void grow_arrays(int); + virtual void grow_arrays(int); void copy_arrays(int, int, int); int pack_border(int, int *, double *); int unpack_border(int, int, double *); @@ -50,7 +50,7 @@ class FixPropertyAtom : public Fix { int maxsize_restart(); double memory_usage(); - private: + protected: int nvalue,border; int molecule_flag,q_flag,rmass_flag; int *style,*index; From a3c1d385e84a68721433eaaf318513962c489657 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 15 Dec 2016 15:50:30 -0700 Subject: [PATCH 013/439] Adding Kokkos version of fix_property_atom --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/fix_property_atom_kokkos.cpp | 72 ++++++++++++++++++++ src/KOKKOS/fix_property_atom_kokkos.h | 90 +++++++++++++++++++++++++ 3 files changed, 164 insertions(+) create mode 100644 src/KOKKOS/fix_property_atom_kokkos.cpp create mode 100644 src/KOKKOS/fix_property_atom_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 707ea1e986..a1830163bd 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -87,6 +87,8 @@ action fix_nve_kokkos.cpp action fix_nve_kokkos.h action fix_nvt_kokkos.cpp action fix_nvt_kokkos.h +action fix_property_atom_kokkos.cpp +action fix_property_atom_kokkos.h action fix_qeq_reax_kokkos.cpp fix_qeq_reax.cpp action fix_qeq_reax_kokkos.h fix_qeq_reax.h action fix_reaxc_bonds_kokkos.cpp fix_reaxc_bonds.cpp diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp new file mode 100644 index 0000000000..327563efbd --- /dev/null +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -0,0 +1,72 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_property_atom_kokkos.h" +#include "atom_kokkos.h" +#include "comm.h" +#include "memory.h" +#include "error.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE}; + +/* ---------------------------------------------------------------------- */ + +FixPropertyAtomKokkos::FixPropertyAtomKokkos(LAMMPS *lmp, int narg, char **arg) : + FixPropertyAtom(lmp, narg, arg) +{ + atomKK = (AtomKokkos *) atom; +} + +/* ---------------------------------------------------------------------- + allocate atom-based arrays + initialize new values to 0, + since AtomVec class won't do it as atoms are added, + e.g. in create_atom() or data_atom() +------------------------------------------------------------------------- */ + +void FixPropertyAtomKokkos::grow_arrays(int nmax) +{ + for (int m = 0; m < nvalue; m++) { + if (style[m] == MOLECULE) { + memory->grow(atom->molecule,nmax,"atom:molecule"); + size_t nbytes = (nmax-nmax_old) * sizeof(tagint); + memset(&atom->molecule[nmax_old],0,nbytes); + } else if (style[m] == CHARGE) { + memory->grow(atom->q,nmax,"atom:q"); + size_t nbytes = (nmax-nmax_old) * sizeof(double); + memset(&atom->q[nmax_old],0,nbytes); + } else if (style[m] == RMASS) { + memory->grow(atom->rmass,nmax,"atom:rmass"); + size_t nbytes = (nmax-nmax_old) * sizeof(double); + memset(&atom->rmass[nmax_old],0,nbytes); + } else if (style[m] == INTEGER) { + memory->grow(atom->ivector[index[m]],nmax,"atom:ivector"); + size_t nbytes = (nmax-nmax_old) * sizeof(int); + memset(&atom->ivector[index[m]][nmax_old],0,nbytes); + } else if (style[m] == DOUBLE) { + memory->grow_kokkos(atomKK->k_dvector,atomKK->dvector,nvalue,nmax, + "atom:dvector"); + //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector"); + //size_t nbytes = (nmax-nmax_old) * sizeof(double); + //memset(&atom->dvector[index[m]][nmax_old],0,nbytes); + } + } + + nmax_old = nmax; +} diff --git a/src/KOKKOS/fix_property_atom_kokkos.h b/src/KOKKOS/fix_property_atom_kokkos.h new file mode 100644 index 0000000000..ed1e4d7cfb --- /dev/null +++ b/src/KOKKOS/fix_property_atom_kokkos.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(property/atom/kk,FixPropertyAtomKokkos) + +#else + +#ifndef LMP_FIX_PROPERTY_ATOM_KOKKOS_H +#define LMP_FIX_PROPERTY_ATOM_KOKKOS_H + +#include "fix_property_atom.h" + +namespace LAMMPS_NS { + +class FixPropertyAtomKokkos : public FixPropertyAtom { + public: + FixPropertyAtomKokkos(class LAMMPS *, int, char **); + virtual ~FixPropertyAtomKokkos() {} + + void grow_arrays(int); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix property/atom mol when atom_style already has molecule attribute + +Self-explanatory. + +E: Fix property/atom cannot specify mol twice + +Self-explanatory. + +E: Fix property/atom q when atom_style already has charge attribute + +Self-explanatory. + +E: Fix property/atom cannot specify q twice + +Self-explanatory. + +E: Fix property/atom vector name already exists + +The name for an integer or floating-point vector must be unique. + +W: Fix property/atom mol or charge w/out ghost communication + +A model typically needs these properties defined for ghost atoms. + +E: Atom style was redefined after using fix property/atom + +This is not allowed. + +E: Incorrect %s format in data file + +A section of the data file being read by fix property/atom does +not have the correct number of values per line. + +E: Too few lines in %s section of data file + +Self-explanatory. + +E: Invalid atom ID in %s section of data file + +An atom in a section of the data file being read by fix property/atom +has an invalid atom ID that is <= 0 or > the maximum existing atom ID. + +*/ From f47a40b2e4ead7248c601129c9e8a5d82deac91b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 10:02:01 -0700 Subject: [PATCH 014/439] Fixing Kokkos memory deallocation issue --- src/KOKKOS/atom_kokkos.cpp | 13 +++++++++++++ src/atom.cpp | 8 +++++--- 2 files changed, 18 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 4a7250e6ab..97b76ba67c 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -73,6 +73,19 @@ AtomKokkos::~AtomKokkos() memory->destroy_kokkos(k_improper_atom2, improper_atom2); memory->destroy_kokkos(k_improper_atom3, improper_atom3); memory->destroy_kokkos(k_improper_atom4, improper_atom4); + + // USER-DPD package + memory->destroy_kokkos(k_uCond,uCond); + memory->destroy_kokkos(k_uMech,uMech); + memory->destroy_kokkos(k_uChem,uChem); + memory->destroy_kokkos(k_uCG,uCG); + memory->destroy_kokkos(k_uCGnew,uCGnew); + memory->destroy_kokkos(k_rho,rho); + memory->destroy_kokkos(k_dpdTheta,dpdTheta); + memory->destroy_kokkos(k_duChem,duChem); + + memory->destroy_kokkos(k_dvector,dvector); + dvector = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/atom.cpp b/src/atom.cpp index 053a18430b..c7f8345898 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -331,9 +331,11 @@ Atom::~Atom() delete [] iname[i]; memory->destroy(ivector[i]); } - for (int i = 0; i < ndvector; i++) { - delete [] dname[i]; - memory->destroy(dvector[i]); + if (dvector != NULL) { + for (int i = 0; i < ndvector; i++) { + delete [] dname[i]; + memory->destroy(dvector[i]); + } } memory->sfree(iname); From d93e3d1cee93983df5e1c0707b4957d2bc138e9a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 10:06:12 -0700 Subject: [PATCH 015/439] Fixing runtime issues with pair_exp6_rx_kokkos --- src/KOKKOS/fix_property_atom_kokkos.cpp | 2 +- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 17 ++++++++++++++--- src/USER-DPD/pair_exp6_rx.cpp | 10 ++++++---- src/USER-DPD/pair_exp6_rx.h | 4 ++-- 4 files changed, 23 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp index 327563efbd..cb52988c31 100644 --- a/src/KOKKOS/fix_property_atom_kokkos.cpp +++ b/src/KOKKOS/fix_property_atom_kokkos.cpp @@ -60,7 +60,7 @@ void FixPropertyAtomKokkos::grow_arrays(int nmax) size_t nbytes = (nmax-nmax_old) * sizeof(int); memset(&atom->ivector[index[m]][nmax_old],0,nbytes); } else if (style[m] == DOUBLE) { - memory->grow_kokkos(atomKK->k_dvector,atomKK->dvector,nvalue,nmax, + memory->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.dimension_0(),nmax, "atom:dvector"); //memory->grow(atom->dvector[index[m]],nmax,"atom:dvector"); //size_t nbytes = (nmax-nmax_old) * sizeof(double); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 7e74f39ef0..e7934cfa0b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -65,7 +65,20 @@ PairExp6rxKokkos::PairExp6rxKokkos(LAMMPS *lmp) : PairExp6rx(lmp) template PairExp6rxKokkos::~PairExp6rxKokkos() { + if (copymode) return; + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + + memory->destroy_kokkos(k_cutsq,cutsq); + + for (int i=0; i < nparams; ++i) { + delete[] params[i].name; + delete[] params[i].potential; + } + memory->destroy_kokkos(k_params,params); + + memory->destroy_kokkos(k_mol2param,mol2param); } /* ---------------------------------------------------------------------- */ @@ -73,7 +86,7 @@ PairExp6rxKokkos::~PairExp6rxKokkos() template void PairExp6rxKokkos::init_style() { - PairExp6rxKokkos::init_style(); + PairExp6rx::init_style(); // irequest = neigh request made by parent class @@ -89,11 +102,9 @@ void PairExp6rxKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); } diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 2643c9ec04..dd8ac4bbe7 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -79,11 +79,13 @@ PairExp6rx::~PairExp6rx() { if (copymode) return; - for (int i=0; i < nparams; ++i) { - delete[] params[i].name; - delete[] params[i].potential; + if (params != NULL) { + for (int i=0; i < nparams; ++i) { + delete[] params[i].name; + delete[] params[i].potential; + } + memory->destroy(params); } - memory->destroy(params); memory->destroy(mol2param); if (allocated) { diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index dd9fa22a48..f9654e4086 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -44,7 +44,7 @@ class PairExp6rx : public Pair { double **epsilon,**rm,**alpha; double **rminv,**buck1,**buck2,**offset; - void allocate(); + virtual void allocate(); int *mol2param; // mapping from molecule to parameters int nparams; // # of stored parameter sets int maxparam; // max # of parameter sets @@ -58,7 +58,7 @@ class PairExp6rx : public Pair { Param *params; // parameter set for an I-J-K interaction int nspecies; - void read_file(char *); + virtual void read_file(char *); void setup(); int isite1, isite2; From cfa61b98aec5951824affe4057f81e022868d470 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 12:37:41 -0700 Subject: [PATCH 016/439] Fixing runtime issues in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 152 ++++++++++++++++++++----- src/KOKKOS/fix_eos_table_rx_kokkos.h | 33 ++++++ 2 files changed, 157 insertions(+), 28 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 75e9b292f9..6cb5c0611a 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -40,8 +40,12 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + update_table = 1; + h_table = new TableHost(); + d_table = new TableDevice(); k_error_flag = DAT::tdual_int_scalar("fix:error_flag"); k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); @@ -53,6 +57,9 @@ template FixEOStableRXKokkos::~FixEOStableRXKokkos() { if (copymode) return; + + delete h_table; + delete d_table; } /* ---------------------------------------------------------------------- */ @@ -60,6 +67,11 @@ FixEOStableRXKokkos::~FixEOStableRXKokkos() template void FixEOStableRXKokkos::setup(int vflag) { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); @@ -68,6 +80,10 @@ void FixEOStableRXKokkos::setup(int vflag) dpdTheta= atomKK->k_dpdTheta.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); @@ -77,6 +93,8 @@ void FixEOStableRXKokkos::setup(int vflag) Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } template @@ -102,12 +120,21 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLook template void FixEOStableRXKokkos::init() { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); if (this->restart_reset) Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); @@ -115,6 +142,8 @@ void FixEOStableRXKokkos::init() Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } template @@ -136,16 +165,27 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXInit, const int template void FixEOStableRXKokkos::post_integrate() { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); uChem = atomKK->k_uChem.view(); dpdTheta= atomKK->k_dpdTheta.view(); + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,DPDTHETA_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } template @@ -163,6 +203,11 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXTemperatureLook template void FixEOStableRXKokkos::end_of_step() { + if (update_table) + create_kokkos_tables(); + + copymode = 1; + int nlocal = atom->nlocal; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); @@ -171,7 +216,10 @@ void FixEOStableRXKokkos::end_of_step() dpdTheta= atomKK->k_dpdTheta.view(); uCG = atomKK->k_uCG.view(); uCGnew = atomKK->k_uCGnew.view(); - double duChem; + dvector = atomKK->k_dvector.view(); + + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); + atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); // Communicate the ghost uCGnew comm->reverse_comm_fix(this); @@ -184,6 +232,8 @@ void FixEOStableRXKokkos::end_of_step() Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); error_check(); + + copymode = 0; } /* ---------------------------------------------------------------------- @@ -200,22 +250,27 @@ void FixEOStableRXKokkos::energy_lookup(int id, double thetai, doubl ui = 0.0; nTotal = 0.0; for(int ispecies=0;ispecieslo); - thetai = MIN(thetai,tb->hi); + //Table *tb = &tables[ispecies]; + //thetai = MAX(thetai,tb->lo); + thetai = MAX(thetai,d_table_const.lo(ispecies)); + //thetai = MIN(thetai,tb->hi); + thetai = MIN(thetai,d_table_const.hi(ispecies)); if (tabstyle == LINEAR) { - itable = static_cast ((thetai - tb->lo) * tb->invdelta); - fraction = (thetai - tb->r[itable]) * tb->invdelta; - uTmp = tb->e[itable] + fraction*tb->de[itable]; + //itable = static_cast ((thetai - tb->lo) * tb->invdelta); + itable = static_cast ((thetai - d_table_const.lo(ispecies)) * d_table_const.invdelta(ispecies)); + //fraction = (thetai - tb->r[itable]) * tb->invdelta; + fraction = (thetai - d_table_const.r(ispecies,itable)) * d_table_const.invdelta(ispecies); + //uTmp = tb->e[itable] + fraction*tb->de[itable]; + uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable); uTmp += dHf[ispecies]; // mol fraction form: - ui += atom->dvector[ispecies][id]*uTmp; - nTotal += atom->dvector[ispecies][id]; + ui += dvector(ispecies,id)*uTmp; + nTotal += dvector(ispecies,id); } } - ui = ui - double(nTotal+1.5)*force->boltz*thetai; + ui = ui - double(nTotal+1.5)*force->boltz*thetai; // need class variable } /* ---------------------------------------------------------------------- @@ -226,18 +281,20 @@ template KOKKOS_INLINE_FUNCTION void FixEOStableRXKokkos::temperature_lookup(int id, double ui, double &thetai) const { - Table *tb = &tables[0]; + //Table *tb = &tables[0]; int it; double t1,t2,u1,u2,f1,f2; double maxit = 100; double temp; double delta = 0.001; + int lo = d_table_const.lo(0); + int hi = d_table_const.hi(0); // Store the current thetai in t1 - t1 = MAX(thetai,tb->lo); - t1 = MIN(t1,tb->hi); - if(t1==tb->hi) delta = -delta; + t1 = MAX(thetai,lo); + t1 = MIN(t1,hi); + if(t1==hi) delta = -delta; // Compute u1 at thetai energy_lookup(id,t1,u1); @@ -259,8 +316,8 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub if(fabs(f2-f1)<1e-15){ if(isnan(f1) || isnan(f2)) k_error_flag.d_view() = 2; temp = t1; - temp = MAX(temp,tb->lo); - temp = MIN(temp,tb->hi); + temp = MAX(temp,lo); + temp = MIN(temp,hi); k_warning_flag.d_view() = 1; break; } @@ -286,9 +343,6 @@ template int FixEOStableRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { int ii,jj,m; - uChem = atomKK->k_uChem.view(); - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; for (ii = 0; ii < n; ii++) { @@ -306,9 +360,6 @@ template void FixEOStableRXKokkos::unpack_forward_comm(int n, int first, double *buf) { int ii,m,last; - uChem = atomKK->k_uChem.view(); - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; last = first + n ; @@ -325,8 +376,6 @@ template int FixEOStableRXKokkos::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; last = first + n; @@ -343,8 +392,6 @@ template void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); m = 0; for (i = 0; i < n; i++) { @@ -381,6 +428,55 @@ void FixEOStableRXKokkos::error_check() /* ---------------------------------------------------------------------- */ +template +void FixEOStableRXKokkos::create_kokkos_tables() +{ + const int tlm1 = tablength-1; + + memory->create_kokkos(d_table->lo,h_table->lo,ntables,"Table::lo"); + memory->create_kokkos(d_table->hi,h_table->hi,ntables,"Table::hi"); + memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); + + if(tabstyle == LINEAR) { + memory->create_kokkos(d_table->r,h_table->r,ntables,tablength,"Table::r"); + memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e"); + memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de"); + } + + for(int i=0; i < ntables; i++) { + Table* tb = &tables[i]; + + h_table->lo[i] = tb->lo; + h_table->hi[i] = tb->hi; + h_table->invdelta[i] = tb->invdelta; + + for(int j = 0; jr.dimension_1(); j++) + h_table->r(i,j) = tb->r[j]; + for(int j = 0; je.dimension_1(); j++) + h_table->e(i,j) = tb->e[j]; + for(int j = 0; jde.dimension_1(); j++) + h_table->de(i,j) = tb->de[j]; + } + + Kokkos::deep_copy(d_table->lo,h_table->lo); + Kokkos::deep_copy(d_table->hi,h_table->hi); + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); + Kokkos::deep_copy(d_table->r,h_table->r); + Kokkos::deep_copy(d_table->e,h_table->e); + Kokkos::deep_copy(d_table->de,h_table->de); + + d_table_const.lo = d_table->lo; + d_table_const.hi = d_table->hi; + d_table_const.invdelta = d_table->invdelta; + d_table_const.r = d_table->r; + d_table_const.e = d_table->e; + d_table_const.de = d_table->de; + + update_table = 0; +} + +/* ---------------------------------------------------------------------- */ + namespace LAMMPS_NS { template class FixEOStableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 9b0ca366a0..7de8f4dbc4 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -75,13 +75,46 @@ class FixEOStableRXKokkos : public FixEOStableRX { //}; //Table *tables, *tables2; + /*struct TableDeviceConst { + typename ArrayTypes::t_int_1d_randomread lo,hi; + typename ArrayTypes::t_ffloat_1d_randomread invdelta; + typename ArrayTypes::t_ffloat_2d_randomread r,e,de; + };*/ + //Its faster not to use texture fetch if the number of tables is less than 32! + struct TableDeviceConst { + typename ArrayTypes::t_int_1d lo,hi; + typename ArrayTypes::t_ffloat_1d invdelta; + typename ArrayTypes::t_ffloat_2d_randomread r,e,de; + }; + + struct TableDevice { + typename ArrayTypes::t_int_1d lo,hi; + typename ArrayTypes::t_ffloat_1d invdelta; + typename ArrayTypes::t_ffloat_2d r,e,de; + }; + + struct TableHost { + typename ArrayTypes::t_int_1d lo,hi; + typename ArrayTypes::t_ffloat_1d invdelta; + typename ArrayTypes::t_ffloat_2d r,e,de; + }; + + TableDeviceConst d_table_const; + TableDevice* d_table; + TableHost* h_table; + + int **tabindex; + void allocate(); void error_check(); + int update_table; + void create_kokkos_tables(); //double *dHf; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; + typename AT::t_float_2d dvector; DAT::tdual_int_scalar k_error_flag; DAT::tdual_int_scalar k_warning_flag; From 5cae3eca8c43fc9712a28776e1d196b638d8216c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 17:09:19 -0700 Subject: [PATCH 017/439] Whitespace cleanup to pair_dpd_fdt_energy, should be cherry-picked to Master --- src/USER-DPD/pair_dpd_fdt_energy.cpp | 80 ++++++++++++++-------------- 1 file changed, 40 insertions(+), 40 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 2041405467..0f6141d015 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -206,7 +206,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) if (r < EPSILON) continue; // r can be 0.0 in DPD systems rinv = 1.0/r; wr = 1.0 - r/cut[itype][jtype]; - wd = wr*wr; + wd = wr*wr; delvx = vxtmp - v[j][0]; delvy = vytmp - v[j][1]; @@ -214,11 +214,11 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) dot = delx*delvx + dely*delvy + delz*delvz; randnum = random->gaussian(); - // Compute the current temperature - theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); - theta_ij = 1.0/theta_ij; - - gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] + // Compute the current temperature + theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); + theta_ij = 1.0/theta_ij; + + gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] / (2.0*force->boltz*theta_ij); // conservative force = a0 * wr @@ -239,44 +239,44 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - if (rmass) { - mass_i = rmass[i]; - mass_j = rmass[j]; - } else { - mass_i = mass[itype]; - mass_j = mass[jtype]; - } - massinv_i = 1.0 / mass_i; - massinv_j = 1.0 / mass_j; + if (rmass) { + mass_i = rmass[i]; + mass_j = rmass[j]; + } else { + mass_i = mass[itype]; + mass_j = mass[jtype]; + } + massinv_i = 1.0 / mass_i; + massinv_j = 1.0 / mass_j; - // Compute the mechanical and conductive energy, uMech and uCond - mu_ij = massinv_i + massinv_j; - mu_ij *= force->ftm2v; + // Compute the mechanical and conductive energy, uMech and uCond + mu_ij = massinv_i + massinv_j; + mu_ij *= force->ftm2v; - uTmp = gamma_ij*wd*rinv*rinv*dot*dot - - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; - uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; - uTmp *= 0.5; + uTmp = gamma_ij*wd*rinv*rinv*dot*dot + - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; + uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; + uTmp *= 0.5; - duMech[i] += uTmp; - if (newton_pair || j < nlocal) { - duMech[j] += uTmp; - } - - // Compute uCond - randnum = random->gaussian(); - kappa_ij = kappa[itype][jtype]; - alpha_ij = sqrt(2.0*force->boltz*kappa_ij); - randPair = alpha_ij*wr*randnum*dtinvsqrt; + duMech[i] += uTmp; + if (newton_pair || j < nlocal) { + duMech[j] += uTmp; + } + + // Compute uCond + randnum = random->gaussian(); + kappa_ij = kappa[itype][jtype]; + alpha_ij = sqrt(2.0*force->boltz*kappa_ij); + randPair = alpha_ij*wr*randnum*dtinvsqrt; + + uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; + uTmp += randPair; + + duCond[i] += uTmp; + if (newton_pair || j < nlocal) { + duCond[j] -= uTmp; + } - uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; - uTmp += randPair; - - duCond[i] += uTmp; - if (newton_pair || j < nlocal) { - duCond[j] -= uTmp; - } - if (eflag) { // unshifted eng of conservative term: // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); From ac57f4721cea7db41b6b964d6fb4a772fa5c5202 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 16 Dec 2016 17:14:27 -0700 Subject: [PATCH 018/439] Small whitespace tweak to pair_dpd_fdt_energy --- src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 0f6141d015..558994d35e 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -254,7 +254,7 @@ void PairDPDfdtEnergy::compute(int eflag, int vflag) mu_ij *= force->ftm2v; uTmp = gamma_ij*wd*rinv*rinv*dot*dot - - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; + - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; uTmp *= 0.5; From 21bb603b93181e4551ebc69fc0e225bf055cd21d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 13:30:00 -0700 Subject: [PATCH 019/439] Porting recent changes from USER-DPD package to KOKKOS package --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 7 ++-- src/KOKKOS/fix_eos_table_rx_kokkos.h | 4 +++ src/KOKKOS/pair_exp6_rx_kokkos.cpp | 50 ++++++++++++++++++++------ 3 files changed, 47 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 6cb5c0611a..3b22f61e66 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -85,7 +85,8 @@ void FixEOStableRXKokkos::setup(int vflag) atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); - Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + if (!this->restart_reset) + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); @@ -154,8 +155,8 @@ void FixEOStableRXKokkos::operator()(TagFixEOStableRXInit, const int if(dpdTheta[i] <= 0.0) k_error_flag.d_view() = 1; energy_lookup(i,dpdTheta[i],tmp); - uCond[i] = tmp / 2.0; - uMech[i] = tmp / 2.0; + uCond[i] = 0.0; + uMech[i] = tmp; uChem[i] = 0.0; } } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 7de8f4dbc4..3b9a00afe2 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -155,6 +155,10 @@ E: eos/table/rx values are not increasing The equation-of-state must an increasing function +E: FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd) + +Self-explanatory. + E: Internal temperature <= zero. Self-explanatory. diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index e7934cfa0b..e6b8a80f44 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -187,8 +187,10 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) k_error_flag.template modify(); k_error_flag.template sync(); - if (k_error_flag.h_view()) + if (k_error_flag.h_view() == 1) error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + else if (k_error_flag.h_view() == 2) + error->all(FLERR,"Computed fraction less than -1.0e-10"); int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -432,13 +434,13 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::getParamsEXP6(int id,double &epsilon1,double rm2_old *= pow(nTotalOFA_old,fuchslinR); } } + + // Check that no fractions are less than zero + if(fraction1 < 0.0){ + if(fraction1 < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction1 = 0.0; + } + if(fraction2 < 0.0){ + if(fraction2 < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction2 = 0.0; + } + if(fraction1_old < 0.0){ + if(fraction1_old < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction1_old = 0.0; + } + if(fraction2_old < 0.0){ + if(fraction2_old < -1.0e-10){ + k_error_flag.d_view() = 2; + } + fraction2_old = 0.0; + } } /* ---------------------------------------------------------------------- */ From 3f1f51c1c7551165d023f8269663e45a0ccb08c3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 13:31:09 -0700 Subject: [PATCH 020/439] Changes necessary for runtime testing of Kokkos styles --- src/USER-DPD/fix_rx.cpp | 4 ++-- src/pair_hybrid.cpp | 3 --- 2 files changed, 2 insertions(+), 5 deletions(-) diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 47194cd7bc..1c2313c694 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -363,11 +363,11 @@ void FixRX::post_constructor() newarg2[nspecies+3] = (char *) "ghost"; newarg2[nspecies+4] = (char *) "yes"; - modify->add_fix(nspecies+5,newarg); + modify->add_fix(nspecies+5,newarg,1); fix_species = (FixPropertyAtom *) modify->fix[modify->nfix-1]; restartFlag = modify->fix[modify->nfix-1]->restart_reset; - modify->add_fix(nspecies+5,newarg2); + modify->add_fix(nspecies+5,newarg2,1); fix_species_old = (FixPropertyAtom *) modify->fix[modify->nfix-1]; if(nspecies==0) error->all(FLERR,"There are no rx species specified."); diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 620ceadfd9..d756b9be98 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -39,9 +39,6 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp), outerflag = 0; respaflag = 0; - - if (lmp->kokkos) - error->all(FLERR,"Cannot yet use pair hybrid with Kokkos"); } /* ---------------------------------------------------------------------- */ From 000df6e1cf3ebf6cfccc69268aafd60ed1fba1b0 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 15:20:10 -0700 Subject: [PATCH 021/439] Fixing what seems to be a Kokkos bug, I will submit to Kokkos lib developers too --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index d7c06dc14b..d54abeceb0 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -670,8 +670,8 @@ namespace Kokkos { double S = 2.0; double U; while(S>=1.0) { - U = drand(); - const double V = drand(); + U = 2.0*drand() - 1.0; + const double V = 2.0*drand() - 1.0; S = U*U+V*V; } return U*sqrt(-2.0*log(S)/S); From 99910fc43241df916648ad24253f8c757a1b711c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 15:27:16 -0700 Subject: [PATCH 022/439] Adding CPU runtime tested version of pair_dpd_fdt_energy_kokkos --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 694 ++++++++++++++++------ src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 104 +++- src/KOKKOS/rand_pool_wrap.cpp | 72 +++ src/KOKKOS/rand_pool_wrap.h | 84 +++ src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 + src/USER-DPD/pair_dpd_fdt_energy.h | 6 +- 7 files changed, 737 insertions(+), 227 deletions(-) create mode 100644 src/KOKKOS/rand_pool_wrap.cpp create mode 100644 src/KOKKOS/rand_pool_wrap.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index a1830163bd..94be32cc32 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -200,6 +200,8 @@ action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h action pppm_kokkos.cpp pppm.cpp action pppm_kokkos.h pppm.h +action rand_pool_wrap_kokkos.cpp +action rand_pool_wrap_kokkos.h action region_block_kokkos.cpp action region_block_kokkos.h action verlet_kokkos.cpp diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 0bfbb9491e..3b49f43246 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -12,15 +12,13 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: James Larentzos (U.S. Army Research Laboratory) + Contributing author: Stan Moore (Sandia) ------------------------------------------------------------------------- */ #include #include #include #include -#include "pair_dpd_fdt_energy_kokkos.h" -#include "kokkos.h" #include "atom_kokkos.h" #include "atom_vec.h" #include "comm.h" @@ -31,30 +29,26 @@ #include "neigh_list.h" #include "neigh_request.h" #include "random_mars.h" -#include "math_const.h" #include "memory.h" #include "modify.h" +#include "pair_dpd_fdt_energy_kokkos.h" #include "error.h" #include "atom_masks.h" using namespace LAMMPS_NS; -using namespace MathConst; - -#define KOKKOS_CUDA_MAX_THREADS 256 -#define KOKKOS_CUDA_MIN_BLOCKS 8 #define EPSILON 1.0e-10 /* ---------------------------------------------------------------------- */ template -PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDPDfdtEnergy(lmp) +PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : + PairDPDfdtEnergy(lmp),rand_pool(seed + comm->me /** , lmp/**/) { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | TAG_MASK | ENERGY_MASK | VIRIAL_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; - cutsq = NULL; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; } /* ---------------------------------------------------------------------- */ @@ -62,26 +56,49 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : PairDP template PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() { + if (copymode) return; + if (allocated) { - memory->destroy_kokkos(k_eatom,eatom); - memory->destroy_kokkos(k_vatom,vatom); - k_cutsq = DAT::tdual_ffloat_2d(); - memory->sfree(cutsq); - eatom = NULL; - vatom = NULL; - cutsq = NULL; + memory->destroy_kokkos(k_duCond,duCond); + memory->destroy_kokkos(k_duMech,duMech); } + + memory->destroy_kokkos(k_cutsq,cutsq); + + /** rand_pool.destroy();/**/ } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ template -void PairDPDfdtEnergyKokkos::cleanup_copy() { - // WHY needed: this prevents parent copy from deallocating any arrays - allocated = 0; - cutsq = NULL; - eatom = NULL; - vatom = NULL; +void PairDPDfdtEnergyKokkos::init_style() +{ + PairDPDfdtEnergy::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } + + /** rand_pool.init(random,seed);/**/ } /* ---------------------------------------------------------------------- */ @@ -89,9 +106,12 @@ void PairDPDfdtEnergyKokkos::cleanup_copy() { template void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) { + copymode = 1; + eflag = eflag_in; vflag = vflag_in; + if (neighflag == FULL) no_virial_fdotr_compute = 1; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -100,35 +120,115 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (eflag_atom) { memory->destroy_kokkos(k_eatom,eatom); memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); - d_eatom = k_eatom.view(); + d_eatom = k_eatom.d_view; } if (vflag_atom) { memory->destroy_kokkos(k_vatom,vatom); memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); - d_vatom = k_vatom.view(); + d_vatom = k_vatom.d_view; } - atomKK->sync(execution_space,datamask_read); - k_cutsq.template sync(); - if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); - else atomKK->modified(execution_space,F_MASK); - x = atomKK->k_x.view(); - c_x = atomKK->k_x.view(); + v = atomKK->k_v.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); - tag = atomKK->k_tag.view(); + mass = atomKK->k_mass.view(); + rmass = atomKK->rmass; + dpdTheta = atomKK->k_dpdTheta.view(); + + k_cutsq.template sync(); + k_params.template sync(); + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDTHETA_MASK | RMASS_MASK); + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + atomKK->k_mass.sync(); + nlocal = atom->nlocal; - nall = atom->nlocal + atom->nghost; - newton_pair = force->newton_pair; - special_lj[0] = force->special_lj[0]; - special_lj[1] = force->special_lj[1]; - special_lj[2] = force->special_lj[2]; - special_lj[3] = force->special_lj[3]; + int nghost = atom->nghost; + int newton_pair = force->newton_pair; + dtinvsqrt = 1.0/sqrt(update->dt); + + int inum = list->inum; + NeighListKokkos* k_list = static_cast*>(list); + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + boltz = force->boltz; + + int STACKPARAMS = 0; // optimize // loop over neighbors of my atoms - EV_FLOAT ev = pair_compute,void >(this,(NeighListKokkos*)list); + EV_FLOAT ev; + + if (splitFDT_flag) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + } else { + + // Allocate memory for duCond and duMech + if (allocated) { + memory->destroy_kokkos(k_duCond,duCond); + memory->destroy_kokkos(k_duMech,duMech); + } + memory->create_kokkos(k_duCond,duCond,nlocal+nghost,"pair:duCond"); + memory->create_kokkos(k_duMech,duMech,nlocal+nghost,"pair:duMech"); + d_duCond = k_duCond.view(); + d_duMech = k_duMech.view(); + h_duCond = k_duCond.h_view; + h_duMech = k_duMech.h_view; + Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal+nghost),*this); + + atomKK->sync(execution_space,V_MASK); + + // loop over neighbors of my atoms + + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + + // Communicate the ghost delta energies to the locally owned atoms + + k_duCond.template modify(); + k_duCond.template sync(); + k_duMech.template modify(); + k_duMech.template sync(); + comm->reverse_comm_pair(this); + //k_duCond.template modify(); + //k_duCond.template sync(); + //k_duMech.template modify(); + //k_duMech.template sync(); + } if (eflag_global) eng_vdwl += ev.evdwl; if (vflag_global) { @@ -151,125 +251,262 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) k_vatom.template modify(); k_vatom.template sync(); } + + copymode = 0; } template -template KOKKOS_INLINE_FUNCTION -F_FLOAT PairDPDfdtEnergyKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; - const F_FLOAT r = sqrt(rsq); - if (r < EPSILON) return 0; // r can be 0.0 in DPD systems - const F_FLOAT rinv = 1.0/r; - const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; - const F_FLOAT wd = wr*wr; - - // conservative force = a0 * wr - return a0[itype][jtype]*wr*rinv; +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyZero, const int &ii) const { + d_duCond[ii] = 0.0; + d_duMech[ii] = 0.0; } template -template +template KOKKOS_INLINE_FUNCTION -F_FLOAT PairDPDfdtEnergyKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; - const F_FLOAT r = sqrt(rsq); - if (r < EPSILON) return 0; // r can be 0.0 in DPD systems - const F_FLOAT rinv = 1.0/r; - const F_FLOAT wr = 1.0 - r/cut[itype][jtype]; - const F_FLOAT wd = wr*wr; - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - return 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; -} +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii, EV_FLOAT& ev) const { + // The f array is atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; -/* - int i,j,ii,jj,inum,jnum,itype,jtype; + int i,j,jj,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r,rinv,wd,wr,factor_dpd; - int *ilist,*jlist,*numneigh,**firstneigh; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,wd,wr,factor_dpd,uTmp; + double dot,randnum; - evdwl = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + double kappa_ij, alpha_ij, theta_ij, gamma_ij; + double mass_i, mass_j; + double massinv_i, massinv_j; + double randPair, mu_ij; - double **x = atom->x; - double **f = atom->f; - int *type = atom->type; - int nlocal = atom->nlocal; - double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; - // loop over neighbors of my atoms + for (jj = 0; jj < jnum; jj++) { + j = d_neighbors(i,jj); + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_dpd = special_lj[sbmask(j)]; - j &= NEIGHMASK; + double cutsq_ij = STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype); + if (rsq < cutsq_ij) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + double cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + wr = 1.0 - r/cut_ij; + wd = wr*wr; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; + // conservative force = a0 * wr + double a0_ij = STACKPARAMS?m_params[itype][jtype].a0:params(itype,jtype).a0; + fpair = a0_ij*wr; + fpair *= factor_dpd*rinv; - if (rsq < cutsq[itype][jtype]) { - r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems - rinv = 1.0/r; - wr = 1.0 - r/cut[itype][jtype]; - wd = wr*wr; - - // conservative force = a0 * wr - fpair = a0[itype][jtype]*wr; - fpair *= factor_dpd*rinv; - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; - } - - if (eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; - evdwl *= factor_dpd; - } - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + a_f(j,0) -= delx*fpair; + a_f(j,1) -= dely*fpair; + a_f(j,2) -= delz*fpair; } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype)); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0_ij*cut_ij * wd; + evdwl *= factor_dpd; + ev.evdwl += evdwl; + } + + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } - if (vflag_fdotr) virial_fdotr_compute(); + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairDPDfdtEnergyComputeSplit(), ii, ev); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii, EV_FLOAT& ev) const { + + // These array are atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + Kokkos::View::value> > a_duCond = d_duCond; + Kokkos::View::value> > a_duMech = d_duMech; + + int i,j,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,wd,wr,factor_dpd,uTmp; + double dot,randnum; + + double kappa_ij, alpha_ij, theta_ij, gamma_ij; + double mass_i, mass_j; + double massinv_i, massinv_j; + double randPair, mu_ij; + + rand_type rand_gen = rand_pool.get_state(); + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + vxtmp = v(i,0); + vytmp = v(i,1); + vztmp = v(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + + for (jj = 0; jj < jnum; jj++) { + j = d_neighbors(i,jj); + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + double cutsq_ij = STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype); + if (rsq < cutsq_ij) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + double cut_ij = STACKPARAMS?m_params[itype][jtype].cut:params(itype,jtype).cut; + wr = 1.0 - r/cut_ij; + wd = wr*wr; + + delvx = vxtmp - v(j,0); + delvy = vytmp - v(j,1); + delvz = vztmp - v(j,2); + dot = delx*delvx + dely*delvy + delz*delvz; + randnum = rand_gen.normal(); + + // Compute the current temperature + theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); + theta_ij = 1.0/theta_ij; + + double sigma_ij = STACKPARAMS?m_params[itype][jtype].sigma:params(itype,jtype).sigma; + gamma_ij = sigma_ij*sigma_ij + / (2.0*boltz*theta_ij); + + // conservative force = a0 * wr + // drag force = -gamma * wr^2 * (delx dot delv) / r + // random force = sigma * wr * rnd * dtinvsqrt; + + double a0_ij = STACKPARAMS?m_params[itype][jtype].a0:params(itype,jtype).a0; + fpair = a0_ij*wr; + fpair -= gamma_ij*wd*dot*rinv; + fpair += sigma_ij*wr*randnum*dtinvsqrt; + fpair *= factor_dpd*rinv; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + + if (rmass) { + mass_i = rmass[i]; + mass_j = rmass[j]; + } else { + mass_i = mass[itype]; + mass_j = mass[jtype]; + } + massinv_i = 1.0 / mass_i; + massinv_j = 1.0 / mass_j; + + // Compute the mechanical and conductive energy, uMech and uCond + mu_ij = massinv_i + massinv_j; + mu_ij *= force->ftm2v; + + uTmp = gamma_ij*wd*rinv*rinv*dot*dot + - 0.5*sigma_ij*sigma_ij*mu_ij*wd; + uTmp -= sigma_ij*wr*rinv*dot*randnum*dtinvsqrt; + uTmp *= 0.5; + + a_duMech[i] += uTmp; + if (NEWTON_PAIR || j < nlocal) { + a_duMech[j] += uTmp; + } + + // Compute uCond + randnum = rand_gen.normal(); + kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; + alpha_ij = sqrt(2.0*boltz*kappa_ij); + randPair = alpha_ij*wr*randnum*dtinvsqrt; + + uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; + uTmp += randPair; + + a_duCond[i] += uTmp; + if (NEWTON_PAIR || j < nlocal) { + a_duCond[j] -= uTmp; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/d_cut(itype,jtype)); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0_ij*cut_ij * wd; + evdwl *= factor_dpd; + ev.evdwl += evdwl; + } + + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; + + rand_pool.free_state(rand_gen); +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairDPDfdtEnergyComputeNoSplit(), ii, ev); } -*/ /* ---------------------------------------------------------------------- allocate all arrays @@ -281,69 +518,26 @@ void PairDPDfdtEnergyKokkos::allocate() PairDPDfdtEnergy::allocate(); int n = atom->ntypes; + int nlocal = atom->nlocal; + int nghost = atom->nghost; + memory->destroy(cutsq); memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); -} -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ + k_params = Kokkos::DualView("PairDPDfdtEnergy::params",n+1,n+1); + params = k_params.d_view; -template -void PairDPDfdtEnergyKokkos::settings(int narg, char **arg) -{ - if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - - PairDPDfdtEnergy::settings(2,arg); -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -template -void PairDPDfdtEnergyKokkos::init_style() -{ - PairDPDfdtEnergy::init_style(); - - neighflag = lmp->kokkos->neighflag; - int irequest = neighbor->nrequest - 1; - - neighbor->requests[irequest]-> - kokkos_host = Kokkos::Impl::is_same::value && - !Kokkos::Impl::is_same::value; - neighbor->requests[irequest]-> - kokkos_device = Kokkos::Impl::is_same::value; - - if (neighflag == HALF || neighflag == HALFTHREAD) { - neighbor->requests[irequest]->full = 0; - neighbor->requests[irequest]->half = 1; - } else { - error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); + if (!splitFDT_flag) { + memory->destroy(duCond); + memory->destroy(duMech); + memory->create_kokkos(k_duCond,duCond,nlocal+nghost+1,"pair:duCond"); + memory->create_kokkos(k_duMech,duMech,nlocal+nghost+1,"pair:duMech"); + d_duCond = k_duCond.view(); + d_duMech = k_duMech.view(); + h_duCond = k_duCond.h_view; + h_duMech = k_duMech.h_view; } - -/* - if (comm->ghost_velocity == 0) - error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); - - // if newton off, forces between atoms ij will be double computed - // using different random numbers - - if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, - "Pair dpd/fdt/energy requires newton pair on"); - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->ssa = 0; - for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0) - neighbor->requests[irequest]->ssa = 1; - - bool eos_flag = false; - for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; - if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS to be specified"); -*/ } /* ---------------------------------------------------------------------- @@ -355,21 +549,129 @@ double PairDPDfdtEnergyKokkos::init_one(int i, int j) { double cutone = PairDPDfdtEnergy::init_one(i,j); + k_params.h_view(i,j).cut = cut[i][j]; + k_params.h_view(i,j).a0 = a0[i][j]; + k_params.h_view(i,j).sigma = sigma[i][j]; + k_params.h_view(i,j).kappa = kappa[i][j]; + k_params.h_view(j,i) = k_params.h_view(i,j); if(i(); + k_params.template modify(); return cutone; } +/* ---------------------------------------------------------------------- */ + +template +template +KOKKOS_INLINE_FUNCTION +void PairDPDfdtEnergyKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = eflag; + const int VFLAG = vflag_either; + + // The eatom and vatom arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > v_eatom = k_eatom.view(); + Kokkos::View::value> > v_vatom = k_vatom.view(); + + if (EFLAG) { + if (eflag_atom) { + const E_FLOAT epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; + } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int PairDPDfdtEnergyKokkos::sbmask(const int& j) const { + return j >> SBBITS & 3; +} namespace LAMMPS_NS { template class PairDPDfdtEnergyKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairDPDfdtEnergyKokkos; #endif -} - +} \ No newline at end of file diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index a8a5f25801..b8d22eff34 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,67 +22,115 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H -#include "pair_kokkos.h" #include "pair_dpd_fdt_energy.h" -#include "neigh_list_kokkos.h" +#include "pair_kokkos.h" +#include "kokkos_type.h" +#include "Kokkos_Random.hpp" +#include "rand_pool_wrap.h" namespace LAMMPS_NS { +struct TagPairDPDfdtEnergyZero{}; + +template +struct TagPairDPDfdtEnergyComputeSplit{}; + +template +struct TagPairDPDfdtEnergyComputeNoSplit{}; + template class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { public: - enum {EnabledNeighFlags=HALFTHREAD|HALF}; - enum {COUL_FLAG=0}; typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef EV_FLOAT value_type; + PairDPDfdtEnergyKokkos(class LAMMPS *); virtual ~PairDPDfdtEnergyKokkos(); virtual void compute(int, int); - virtual void settings(int, char **); void init_style(); double init_one(int, int); + void operator()(TagPairDPDfdtEnergyZero, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const; + + KOKKOS_INLINE_FUNCTION + int sbmask(const int& j) const; + + struct params_dpd { + params_dpd(){cut=0;a0=0;sigma=0;kappa=0;}; + params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;}; + F_FLOAT cut,a0,sigma,kappa; + }; + protected: - void cleanup_copy(); + int eflag,vflag; + int nlocal,neighflag; + int STACKPARAMS; + double dtinvsqrt; + double boltz; - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + virtual void allocate(); - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + // hardwired to space for 15 atom types + params_dpd m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + F_FLOAT m_cut[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array c_x; + typename ArrayTypes::t_v_array_randomread v; typename ArrayTypes::t_f_array f; typename ArrayTypes::t_int_1d_randomread type; + typename ArrayTypes::t_float_1d_randomread mass; + double *rmass; + typename AT::t_efloat_1d dpdTheta; + DAT::tdual_efloat_1d k_duCond,k_duMech; + typename AT::t_efloat_1d d_duCond,d_duMech; + HAT::t_efloat_1d h_duCond,h_duMech; DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; - typename ArrayTypes::t_tagint_1d tag; + DAT::t_efloat_1d d_eatom; + DAT::t_virial_array d_vatom; - int newton_pair; - double special_lj[4]; + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist; + typename AT::t_int_1d_randomread d_numneigh; typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; + /**/Kokkos::Random_XorShift64_Pool rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type;/**/ - int neighflag; - int nlocal,nall,eflag,vflag; + /**RandPoolWrap rand_pool; + typedef RandWrap rand_type;/**/ - void allocate(); - - friend class PairComputeFunctor; - friend class PairComputeFunctor; - friend class PairComputeFunctor; - friend class PairComputeFunctor; - friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute_neighlist(PairDPDfdtEnergyKokkos*,NeighListKokkos*); - friend EV_FLOAT pair_compute(PairDPDfdtEnergyKokkos*,NeighListKokkos*); friend void pair_virial_fdotr_compute(PairDPDfdtEnergyKokkos*); }; diff --git a/src/KOKKOS/rand_pool_wrap.cpp b/src/KOKKOS/rand_pool_wrap.cpp new file mode 100644 index 0000000000..b6fd0dbc55 --- /dev/null +++ b/src/KOKKOS/rand_pool_wrap.cpp @@ -0,0 +1,72 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "comm.h" +#include "rand_pool_wrap.h" +#include "lammps.h" +#include "kokkos.h" +#include "random_mars.h" +#include "update.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +RandPoolWrap::RandPoolWrap(int, LAMMPS *lmp) : Pointers(lmp) +{ + random_thr = NULL; + nthreads = lmp->kokkos->num_threads; +} + +/* ---------------------------------------------------------------------- */ + +RandPoolWrap::~RandPoolWrap() +{ + +} + +void RandPoolWrap::destroy() +{ + if (random_thr) { + for (int i=1; i < nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + random_thr = NULL; + } +} + +void RandPoolWrap::init(RanMars* random, int seed) +{ + // deallocate pool of RNGs + if (random_thr) { + for (int i=1; i < this->nthreads; ++i) + delete random_thr[i]; + + delete[] random_thr; + } + + // allocate pool of RNGs + // generate a random number generator instance for + // all threads != 0. make sure we use unique seeds. + nthreads = lmp->kokkos->num_threads; + random_thr = new RanMars*[nthreads]; + for (int tid = 1; tid < nthreads; ++tid) { + random_thr[tid] = new RanMars(lmp, seed + comm->me + + comm->nprocs*tid); + } + + // to ensure full compatibility with the serial style + // we use the serial random number generator instance for thread 0 + random_thr[0] = random; +} \ No newline at end of file diff --git a/src/KOKKOS/rand_pool_wrap.h b/src/KOKKOS/rand_pool_wrap.h new file mode 100644 index 0000000000..349896ee9a --- /dev/null +++ b/src/KOKKOS/rand_pool_wrap.h @@ -0,0 +1,84 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifndef RAND_POOL_WRAP_H +#define RAND_POOL_WRAP_H + +#include "pointers.h" +#include "kokkos_type.h" +#include "random_mars.h" +#include "error.h" + +namespace LAMMPS_NS { + +struct RandWrap { + class RanMars* rng; + + RandWrap() { + rng = NULL; + } + + KOKKOS_INLINE_FUNCTION + double drand() { + return rng->uniform(); + } + + KOKKOS_INLINE_FUNCTION + double normal() { + return rng->gaussian(); + } +}; + +class RandPoolWrap : protected Pointers { + public: + RandPoolWrap(int, class LAMMPS *); + ~RandPoolWrap(); + void destroy(); + void init(RanMars*, int); + + KOKKOS_INLINE_FUNCTION + RandWrap get_state() const + { +#ifdef KOKKOS_HAVE_CUDA + error->all(FLERR,"Cannot use Marsaglia RNG with GPUs"); +#endif + + RandWrap rand_wrap; + int tid = 0; +#ifndef KOKKOS_HAVE_CUDA + tid = LMPDeviceType::hardware_thread_id(); +#endif + rand_wrap.rng = random_thr[tid]; + return rand_wrap; + } + + KOKKOS_INLINE_FUNCTION + void free_state(RandWrap) const + { + + } + + void clean_copy() { random_thr = NULL; } + + private: + class RanMars **random_thr; + int nthreads; +}; + +} + +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 558994d35e..19994acfa1 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -54,6 +54,8 @@ PairDPDfdtEnergy::PairDPDfdtEnergy(LAMMPS *lmp) : Pair(lmp) PairDPDfdtEnergy::~PairDPDfdtEnergy() { + if (copymode) return; + if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index 335beea7e3..ff29667682 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -31,8 +31,8 @@ class PairDPDfdtEnergy : public Pair { virtual void compute(int, int); virtual void settings(int, char **); virtual void coeff(int, char **); - void init_style(); - double init_one(int, int); + virtual void init_style(); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); @@ -53,7 +53,7 @@ class PairDPDfdtEnergy : public Pair { int seed; bool splitFDT_flag; - void allocate(); + virtual void allocate(); }; From 6f51c3b75c49e4777304e6f926ad53f4792e2ce1 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 16:25:31 -0700 Subject: [PATCH 023/439] Fixing issues in pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 4 ---- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 1 - 2 files changed, 5 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 03bbaf9907..76337b5219 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -72,8 +72,6 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult datamask_modify = EMPTY_MASK; update_table = 0; - ntables = 0; - tables = NULL; h_table = new TableHost(); d_table = new TableDevice(); @@ -112,11 +110,9 @@ void PairMultiLucyRXKokkos::init_style() if (neighflag == FULL) { neighbor->requests[irequest]->full = 1; neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->ghost = 1; } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - neighbor->requests[irequest]->ghost = 1; } else { error->all(FLERR,"Cannot use chosen neighbor list style with multi/lucy/rx/kk"); } diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index a259588f78..b205f00796 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -119,7 +119,6 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { // double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; //}; - int tabstyle,tablength; /*struct TableDeviceConst { typename ArrayTypes::t_ffloat_2d_randomread cutsq; typename ArrayTypes::t_int_2d_randomread tabindex; From f62a6fe5a55d17cb95d0a3088d2c5d7f7f10b0ee Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 16:50:22 -0700 Subject: [PATCH 024/439] Renaming rand_pool_wrap to rand_pool_wrap_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 2 +- src/KOKKOS/{rand_pool_wrap.cpp => rand_pool_wrap_kokkos.cpp} | 4 ++-- src/KOKKOS/{rand_pool_wrap.h => rand_pool_wrap_kokkos.h} | 0 3 files changed, 3 insertions(+), 3 deletions(-) rename src/KOKKOS/{rand_pool_wrap.cpp => rand_pool_wrap_kokkos.cpp} (98%) rename src/KOKKOS/{rand_pool_wrap.h => rand_pool_wrap_kokkos.h} (100%) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index b8d22eff34..67fa315721 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -26,7 +26,7 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #include "pair_kokkos.h" #include "kokkos_type.h" #include "Kokkos_Random.hpp" -#include "rand_pool_wrap.h" +#include "rand_pool_wrap_kokkos.h" namespace LAMMPS_NS { diff --git a/src/KOKKOS/rand_pool_wrap.cpp b/src/KOKKOS/rand_pool_wrap_kokkos.cpp similarity index 98% rename from src/KOKKOS/rand_pool_wrap.cpp rename to src/KOKKOS/rand_pool_wrap_kokkos.cpp index b6fd0dbc55..c11764640b 100644 --- a/src/KOKKOS/rand_pool_wrap.cpp +++ b/src/KOKKOS/rand_pool_wrap_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ #include "comm.h" -#include "rand_pool_wrap.h" +#include "rand_pool_wrap_kokkos.h" #include "lammps.h" #include "kokkos.h" #include "random_mars.h" @@ -69,4 +69,4 @@ void RandPoolWrap::init(RanMars* random, int seed) // to ensure full compatibility with the serial style // we use the serial random number generator instance for thread 0 random_thr[0] = random; -} \ No newline at end of file +} diff --git a/src/KOKKOS/rand_pool_wrap.h b/src/KOKKOS/rand_pool_wrap_kokkos.h similarity index 100% rename from src/KOKKOS/rand_pool_wrap.h rename to src/KOKKOS/rand_pool_wrap_kokkos.h From 889ee78f8ba0587020cffe61d5a6cb6515f2e4c6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Dec 2016 17:15:02 -0700 Subject: [PATCH 025/439] Change necessary for pair_exp6_rx_kokkos to compile on GPU --- src/USER-DPD/pair_exp6_rx.h | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index f9654e4086..2dfc1c1a2e 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -37,6 +37,14 @@ class PairExp6rx : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); + struct Param { + double epsilon,rm,alpha; + int ispecies; + char *name, *potential; // names of unique molecules and interaction type + char *tablename; // name of interaction table + int potentialType; // enumerated interaction potential type. + }; + protected: enum{LINEAR}; double cut_global; @@ -48,13 +56,6 @@ class PairExp6rx : public Pair { int *mol2param; // mapping from molecule to parameters int nparams; // # of stored parameter sets int maxparam; // max # of parameter sets - struct Param { - double epsilon,rm,alpha; - int ispecies; - char *name, *potential; // names of unique molecules and interaction type - char *tablename; // name of interaction table - int potentialType; // enumerated interaction potential type. - }; Param *params; // parameter set for an I-J-K interaction int nspecies; From 35803c75c970c4f978a8623a1364fbce8e337126 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 20 Dec 2016 17:03:46 -0700 Subject: [PATCH 026/439] Fixing issues found during GPU runtime testing --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 79 ++++++++++++++++++-------- src/KOKKOS/fix_eos_table_rx_kokkos.h | 6 +- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 9 +-- 3 files changed, 65 insertions(+), 29 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 3b22f61e66..cf77e25ff4 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -49,6 +49,13 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char k_error_flag = DAT::tdual_int_scalar("fix:error_flag"); k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); + + k_dHf = DAT::tdual_float_1d("fix:dHf",nspecies); + for (int n = 0; n < nspecies; n++) + k_dHf.h_view(n) = dHf[n]; + k_dHf.modify(); + k_dHf.sync(); + d_dHf = k_dHf.view(); } /* ---------------------------------------------------------------------- */ @@ -73,6 +80,7 @@ void FixEOStableRXKokkos::setup(int vflag) copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -82,16 +90,20 @@ void FixEOStableRXKokkos::setup(int vflag) uCGnew = atomKK->k_uCGnew.view(); dvector = atomKK->k_dvector.view(); - atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); - - if (!this->restart_reset) + if (!this->restart_reset) { + atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + } // Communicate the updated momenta and velocities to all nodes + atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); comm->forward_comm_fix(this); + atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,DPDTHETA_MASK); error_check(); @@ -127,6 +139,7 @@ void FixEOStableRXKokkos::init() copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -134,13 +147,15 @@ void FixEOStableRXKokkos::init() dpdTheta= atomKK->k_dpdTheta.view(); dvector = atomKK->k_dvector.view(); - atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); - - if (this->restart_reset) + if (this->restart_reset) { + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); - else + atomKK->modified(execution_space,DPDTHETA_MASK); + } else { + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); + } error_check(); @@ -172,6 +187,7 @@ void FixEOStableRXKokkos::post_integrate() copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -210,6 +226,7 @@ void FixEOStableRXKokkos::end_of_step() copymode = 1; int nlocal = atom->nlocal; + double boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -219,18 +236,24 @@ void FixEOStableRXKokkos::end_of_step() uCGnew = atomKK->k_uCGnew.view(); dvector = atomKK->k_dvector.view(); - atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,UCHEM_MASK | DPDTHETA_MASK | UCG_MASK | UCGNEW_MASK); // Communicate the ghost uCGnew + atomKK->sync(Host,UCG_MASK | UCGNEW_MASK); comm->reverse_comm_fix(this); + atomKK->modified(Host,UCG_MASK | UCGNEW_MASK); + atomKK->sync(execution_space,MASK_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); // Communicate the updated momenta and velocities to all nodes + atomKK->sync(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); comm->forward_comm_fix(this); + atomKK->modified(Host,UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,DPDTHETA_MASK); error_check(); @@ -265,13 +288,13 @@ void FixEOStableRXKokkos::energy_lookup(int id, double thetai, doubl //uTmp = tb->e[itable] + fraction*tb->de[itable]; uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable); - uTmp += dHf[ispecies]; + uTmp += d_dHf[ispecies]; // mol fraction form: ui += dvector(ispecies,id)*uTmp; nTotal += dvector(ispecies,id); } } - ui = ui - double(nTotal+1.5)*force->boltz*thetai; // need class variable + ui = ui - double(nTotal+1.5)*boltz*thetai; } /* ---------------------------------------------------------------------- @@ -344,13 +367,16 @@ template int FixEOStableRXKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { int ii,jj,m; + HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; for (ii = 0; ii < n; ii++) { jj = list[ii]; - buf[m++] = uChem[jj]; - buf[m++] = uCG[jj]; - buf[m++] = uCGnew[jj]; + buf[m++] = h_uChem[jj]; + buf[m++] = h_uCG[jj]; + buf[m++] = h_uCGnew[jj]; } return m; } @@ -361,13 +387,16 @@ template void FixEOStableRXKokkos::unpack_forward_comm(int n, int first, double *buf) { int ii,m,last; + HAT::t_efloat_1d h_uChem = atomKK->k_uChem.h_view; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; last = first + n ; for (ii = first; ii < last; ii++){ - uChem[ii] = buf[m++]; - uCG[ii] = buf[m++]; - uCGnew[ii] = buf[m++]; + h_uChem[ii] = buf[m++]; + h_uCG[ii] = buf[m++]; + h_uCGnew[ii] = buf[m++]; } } @@ -377,12 +406,14 @@ template int FixEOStableRXKokkos::pack_reverse_comm(int n, int first, double *buf) { int i,m,last; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; last = first + n; for (i = first; i < last; i++) { - buf[m++] = uCG[i]; - buf[m++] = uCGnew[i]; + buf[m++] = h_uCG[i]; + buf[m++] = h_uCGnew[i]; } return m; } @@ -393,13 +424,15 @@ template void FixEOStableRXKokkos::unpack_reverse_comm(int n, int *list, double *buf) { int i,j,m; + HAT::t_efloat_1d h_uCG = atomKK->k_uCG.h_view; + HAT::t_efloat_1d h_uCGnew = atomKK->k_uCGnew.h_view; m = 0; for (i = 0; i < n; i++) { j = list[i]; - uCG[j] += buf[m++]; - uCGnew[j] += buf[m++]; + h_uCG[j] += buf[m++]; + h_uCGnew[j] += buf[m++]; } } diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index 3b9a00afe2..d4a5094ae0 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -105,12 +105,15 @@ class FixEOStableRXKokkos : public FixEOStableRX { int **tabindex; + double boltz; + void allocate(); void error_check(); int update_table; void create_kokkos_tables(); - //double *dHf; + DAT::tdual_float_1d k_dHf; + typename AT::t_float_1d d_dHf; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; @@ -124,7 +127,6 @@ class FixEOStableRXKokkos : public FixEOStableRX { int pack_forward_comm(int , int *, double *, int, int *); void unpack_forward_comm(int , int , double *); - //int *eosSpecies; }; } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index e6b8a80f44..a2c70ca115 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -645,7 +645,7 @@ void PairExp6rxKokkos::read_file(char *file) int params_per_line = 5; char **words = new char*[params_per_line+1]; - memory->sfree(params); + memory->destroy_kokkos(k_params,params); params = NULL; nparams = maxparam = 0; @@ -723,6 +723,7 @@ void PairExp6rxKokkos::read_file(char *file) // load up parameter settings and error check their values if (nparams == maxparam) { + k_params.template modify(); maxparam += DELTA; memory->grow_kokkos(k_params,params,maxparam, "pair:params"); @@ -823,7 +824,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double nTotal += dvector(ispecies,id); nTotal_old += dvector(ispecies+nspecies,id); - iparam = mol2param[ispecies]; + iparam = d_mol2param[ispecies]; if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { @@ -840,7 +841,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double fractionOFA = nTotalOFA / nTotal; for (int ispecies = 0; ispecies < nspecies; ispecies++) { - iparam = mol2param[ispecies]; + iparam = d_mol2param[ispecies]; if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; // If Site1 matches a pure species, then grab the parameters @@ -881,7 +882,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double xMolei_old = dvector(ispecies+nspecies,id)/nTotalOFA_old; for (int jspecies = 0; jspecies < nspecies; jspecies++) { - jparam = mol2param[jspecies]; + jparam = d_mol2param[jspecies]; if (jparam < 0 || d_params[jparam].potentialType != exp6PotentialType ) continue; if (isite1 == d_params[jparam].ispecies || isite2 == d_params[jparam].ispecies) continue; rmj = d_params[jparam].rm; From 73326922d67c756653f4607222b63ac1b5378139 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 21 Dec 2016 08:56:48 -0700 Subject: [PATCH 027/439] Fixing Kokkos issue in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index cf77e25ff4..c47923680c 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -80,7 +80,7 @@ void FixEOStableRXKokkos::setup(int vflag) copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -139,7 +139,7 @@ void FixEOStableRXKokkos::init() copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -187,7 +187,7 @@ void FixEOStableRXKokkos::post_integrate() copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); @@ -226,7 +226,7 @@ void FixEOStableRXKokkos::end_of_step() copymode = 1; int nlocal = atom->nlocal; - double boltz = force->boltz; + boltz = force->boltz; mask = atomKK->k_mask.view(); uCond = atomKK->k_uCond.view(); uMech = atomKK->k_uMech.view(); From 807d9529da32778eb6dbc2216f6a72b1e1325d3c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 21 Dec 2016 10:41:29 -0700 Subject: [PATCH 028/439] Fixing issues found during GPU runtime testing --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 8 +++--- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 29 ++++++++++++--------- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 3 ++- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 5 +--- src/KOKKOS/pair_exp6_rx_kokkos.h | 1 - 5 files changed, 23 insertions(+), 23 deletions(-) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index d54abeceb0..afe6b54e90 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -910,8 +910,8 @@ namespace Kokkos { double S = 2.0; double U; while(S>=1.0) { - U = drand(); - const double V = drand(); + U = 2.0*drand() - 1.0; + const double V = 2.0*drand() - 1.0; S = U*U+V*V; } return U*sqrt(-2.0*log(S)/S); @@ -1163,8 +1163,8 @@ namespace Kokkos { double S = 2.0; double U; while(S>=1.0) { - U = drand(); - const double V = drand(); + U = 2.0*drand() - 1.0; + const double V = 2.0*drand() - 1.0; S = U*U+V*V; } return U*sqrt(-2.0*log(S)/S); diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 3b49f43246..310f4689cb 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -138,10 +138,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) k_cutsq.template sync(); k_params.template sync(); - atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDTHETA_MASK | RMASS_MASK); + atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK); if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK); - else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); - atomKK->k_mass.sync(); + else atomKK->modified(execution_space,F_MASK); + + special_lj[0] = force->special_lj[0]; + special_lj[1] = force->special_lj[1]; + special_lj[2] = force->special_lj[2]; + special_lj[3] = force->special_lj[3]; nlocal = atom->nlocal; int nghost = atom->nghost; @@ -155,6 +159,7 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; boltz = force->boltz; + ftm2v = force->ftm2v; int STACKPARAMS = 0; // optimize @@ -195,7 +200,8 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) h_duMech = k_duMech.h_view; Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal+nghost),*this); - atomKK->sync(execution_space,V_MASK); + atomKK->sync(execution_space,V_MASK | DPDTHETA_MASK | RMASS_MASK); + atomKK->k_mass.sync(); // loop over neighbors of my atoms @@ -219,15 +225,12 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) // Communicate the ghost delta energies to the locally owned atoms + // this memory transfer can be removed when fix_dpd_fdt_energy_kokkos is added k_duCond.template modify(); k_duCond.template sync(); k_duMech.template modify(); k_duMech.template sync(); comm->reverse_comm_pair(this); - //k_duCond.template modify(); - //k_duCond.template sync(); - //k_duMech.template modify(); - //k_duMech.template sync(); } if (eflag_global) eng_vdwl += ev.evdwl; @@ -335,7 +338,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp ev.evdwl += evdwl; } - if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + if (EVFLAG) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } @@ -437,9 +440,9 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo fy_i += dely*fpair; fz_i += delz*fpair; if (NEWTON_PAIR || j < nlocal) { - f(j,0) -= delx*fpair; - f(j,1) -= dely*fpair; - f(j,2) -= delz*fpair; + a_f(j,0) -= delx*fpair; + a_f(j,1) -= dely*fpair; + a_f(j,2) -= delz*fpair; } if (rmass) { @@ -454,7 +457,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo // Compute the mechanical and conductive energy, uMech and uCond mu_ij = massinv_i + massinv_j; - mu_ij *= force->ftm2v; + mu_ij *= ftm2v; uTmp = gamma_ij*wd*rinv*rinv*dot*dot - 0.5*sigma_ij*sigma_ij*mu_ij*wd; diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 67fa315721..8e7d01de2a 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -89,7 +89,8 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { int nlocal,neighflag; int STACKPARAMS; double dtinvsqrt; - double boltz; + double boltz,ftm2v; + double special_lj[4]; virtual void allocate(); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index a2c70ca115..8ab7d62324 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -148,10 +148,6 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) special_lj[1] = force->special_lj[1]; special_lj[2] = force->special_lj[2]; special_lj[3] = force->special_lj[3]; - special_coul[0] = force->special_coul[0]; - special_coul[1] = force->special_coul[1]; - special_coul[2] = force->special_coul[2]; - special_coul[3] = force->special_coul[3]; newton_pair = force->newton_pair; atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); @@ -595,6 +591,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 366cf99d75..7dfe20fc22 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -89,7 +89,6 @@ class PairExp6rxKokkos : public PairExp6rx { protected: int eflag,vflag; int nlocal,newton_pair,neighflag; - double special_coul[4]; double special_lj[4]; typename AT::t_x_array_randomread x; From 163b61a32eff89364b99ca0e9dbde28364a65ded Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 21 Dec 2016 15:37:00 -0700 Subject: [PATCH 029/439] Removing pair_table_rx_kokkos from Kokkos Install.sh since it isn't ready for runtime testing --- src/KOKKOS/Install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 94be32cc32..17e9f93c9d 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -190,8 +190,8 @@ action pair_vashishta_kokkos.cpp pair_vashishta.cpp action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h -action pair_table_rx_kokkos.cpp pair_table_rx.cpp -action pair_table_rx_kokkos.h pair_table_rx.h +#action pair_table_rx_kokkos.cpp pair_table_rx.cpp +#action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp From f6fe61196da6acb067c321433dcfa31dba8fc39e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Dec 2016 11:34:17 -0700 Subject: [PATCH 030/439] CPU runtime tested version of pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 9 ++- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 11 ++-- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 70 ++++++++++------------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 30 ++++------ src/USER-DPD/pair_multi_lucy_rx.h | 12 ++-- 5 files changed, 61 insertions(+), 71 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 310f4689cb..133d366fbc 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -58,6 +58,9 @@ PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() { if (copymode) return; + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + if (allocated) { memory->destroy_kokkos(k_duCond,duCond); memory->destroy_kokkos(k_duMech,duMech); @@ -335,7 +338,8 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp // eng shifted to 0.0 at cutoff evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; - ev.evdwl += evdwl; + if (EVFLAG) + ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); @@ -489,7 +493,8 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo // eng shifted to 0.0 at cutoff evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; - ev.evdwl += evdwl; + if (EVFLAG) + ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 8ab7d62324..559948067d 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -153,6 +153,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + k_cutsq.template sync(); // Initialize the Exp6 parameter data for both the local // and ghost atoms. Make the parameter data persistent @@ -495,7 +496,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } @@ -630,6 +632,7 @@ void PairExp6rxKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); + k_cutsq.template modify(); memory->create(cut,n+1,n+1,"pair:cut_lj"); } diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 76337b5219..1dc8ccbae9 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -71,7 +71,7 @@ PairMultiLucyRXKokkos::PairMultiLucyRXKokkos(LAMMPS *lmp) : PairMult datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - update_table = 0; + update_table = 1; h_table = new TableHost(); d_table = new TableDevice(); @@ -85,8 +85,14 @@ PairMultiLucyRXKokkos::~PairMultiLucyRXKokkos() { if (copymode) return; + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + + memory->destroy_kokkos(k_cutsq,cutsq); + delete h_table; delete d_table; + tabindex = NULL; } /* ---------------------------------------------------------------------- */ @@ -123,6 +129,8 @@ void PairMultiLucyRXKokkos::init_style() template void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) { + copymode = 1; + if (update_table) create_kokkos_tables(); @@ -130,6 +138,8 @@ void PairMultiLucyRXKokkos::compute(int eflag_in, int vflag_in) compute_style(eflag_in,vflag_in); else if(tabstyle == LINEAR) compute_style(eflag_in,vflag_in); + + copymode = 0; } /* ---------------------------------------------------------------------- */ @@ -138,15 +148,9 @@ template template void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in) { - copymode = 1; - eflag = eflag_in; vflag = vflag_in; - double evdwl,evdwlOld; - - evdwlOld = 0.0; - evdwl = 0.0; if (neighflag == FULL) no_virial_fdotr_compute = 1; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -175,6 +179,7 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDRHO_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + k_cutsq.template sync(); nlocal = atom->nlocal; int nghost = atom->nghost; @@ -250,8 +255,6 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in k_vatom.template modify(); k_vatom.template sync(); } - - copymode = 0; } template @@ -316,10 +319,12 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeinnersq || rho[j]*rho[j] < tb->innersq){ if (rho[i]*rho[i] < d_table_const.innersq(tidx) || rho[j]*rho[j] < d_table_const.innersq(tidx)){ k_error_flag.d_view() = 1; } + if (TABSTYLE == LOOKUP) { //itable = static_cast (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); @@ -338,6 +343,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute ((rho[i]*rho[i] - tb->innersq) * tb->invdelta); itable = static_cast ((rho[i]*rho[i] - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //jtable = static_cast (((rho[j]*rho[j]) - tb->innersq) * tb->invdelta); @@ -395,8 +401,9 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute (((rho[i]*rho[i]) - tb->innersq) * tb->invdelta); itable = static_cast (((rho[i]*rho[i]) - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //if (TABSTYLE == LOOKUP) evdwl = tb->e[itable]; - if (TABSTYLE == LOOKUP) evdwl = d_table_const.e(tidx,itable); - else if (TABSTYLE == LINEAR){ + if (TABSTYLE == LOOKUP) { + evdwl = d_table_const.e(tidx,itable); + } else if (TABSTYLE == LINEAR) { if (itable >= tlm1){ k_error_flag.d_view() = 2; } @@ -404,7 +411,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputersq[itable]) * tb->invdelta); else fraction_i = (((rho[i]*rho[i]) - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx)); //evdwl = tb->e[itable] + fraction_i*tb->de[itable]; - evdwl = d_table_const.e(tidx,itable); + fraction_i*d_table_const.de(tidx,itable); + evdwl = d_table_const.e(tidx,itable) + fraction_i*d_table_const.de(tidx,itable); } else k_error_flag.d_view() = 3; evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; @@ -417,7 +424,8 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute @@ -433,8 +441,6 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute void PairMultiLucyRXKokkos::computeLocalDensity() { - copymode = 1; - x = atomKK->k_x.view(); type = atomKK->k_type.view(); rho = atomKK->k_rho.view(); @@ -491,8 +497,6 @@ void PairMultiLucyRXKokkos::computeLocalDensity() } comm->forward_comm_pair(this); - - copymode = 0; } template @@ -506,6 +510,7 @@ template KOKKOS_INLINE_FUNCTION void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { + // The rho array is atomic for Half/Thread neighbor style Kokkos::View::value> > a_rho = rho; @@ -565,6 +570,7 @@ void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, double fractionOld, fraction; double nTotal, nTotalOld; + nTotal = 0.0; nTotalOld = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ @@ -796,7 +802,6 @@ void PairMultiLucyRXKokkos::create_kokkos_tables() memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq"); memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta"); - memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6"); if(tabstyle == LOOKUP) { memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e"); @@ -816,12 +821,9 @@ void PairMultiLucyRXKokkos::create_kokkos_tables() h_table->innersq[i] = tb->innersq; h_table->invdelta[i] = tb->invdelta; - h_table->deltasq6[i] = tb->deltasq6; for(int j = 0; jrsq.dimension_1(); j++) h_table->rsq(i,j) = tb->rsq[j]; - for(int j = 0; jdrsq.dimension_1(); j++) - h_table->drsq(i,j) = tb->drsq[j]; for(int j = 0; je.dimension_1(); j++) h_table->e(i,j) = tb->e[j]; for(int j = 0; jde.dimension_1(); j++) @@ -830,40 +832,26 @@ void PairMultiLucyRXKokkos::create_kokkos_tables() h_table->f(i,j) = tb->f[j]; for(int j = 0; jdf.dimension_1(); j++) h_table->df(i,j) = tb->df[j]; - for(int j = 0; je2.dimension_1(); j++) - h_table->e2(i,j) = tb->e2[j]; - for(int j = 0; jf2.dimension_1(); j++) - h_table->f2(i,j) = tb->f2[j]; } Kokkos::deep_copy(d_table->innersq,h_table->innersq); Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); - Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); Kokkos::deep_copy(d_table->rsq,h_table->rsq); - Kokkos::deep_copy(d_table->drsq,h_table->drsq); Kokkos::deep_copy(d_table->e,h_table->e); Kokkos::deep_copy(d_table->de,h_table->de); Kokkos::deep_copy(d_table->f,h_table->f); Kokkos::deep_copy(d_table->df,h_table->df); - Kokkos::deep_copy(d_table->e2,h_table->e2); - Kokkos::deep_copy(d_table->f2,h_table->f2); Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); d_table_const.innersq = d_table->innersq; d_table_const.invdelta = d_table->invdelta; - d_table_const.deltasq6 = d_table->deltasq6; d_table_const.rsq = d_table->rsq; - d_table_const.drsq = d_table->drsq; d_table_const.e = d_table->e; d_table_const.de = d_table->de; d_table_const.f = d_table->f; d_table_const.df = d_table->df; - d_table_const.e2 = d_table->e2; - d_table_const.f2 = d_table->f2; - - Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); update_table = 0; } @@ -878,11 +866,14 @@ void PairMultiLucyRXKokkos::allocate() const int nt = atom->ntypes + 1; memory->create(setflag,nt,nt,"pair:setflag"); - memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); - memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); - d_table_const.cutsq = d_table->cutsq; + memory->create_kokkos(k_cutsq,cutsq,nt,nt,"pair:cutsq"); + d_cutsq = k_cutsq.template view(); + k_cutsq.template modify(); + + memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); memset(&cutsq[0][0],0,nt*nt*sizeof(double)); memset(&tabindex[0][0],0,nt*nt*sizeof(int)); @@ -916,9 +907,6 @@ void PairMultiLucyRXKokkos::settings(int narg, char **arg) d_table_const.tabindex = d_table->tabindex = typename ArrayTypes::t_int_2d(); h_table->tabindex = typename ArrayTypes::t_int_2d(); - - d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); - h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); } allocated = 0; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index b205f00796..a6622ac4ec 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -120,44 +120,38 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { //}; /*struct TableDeviceConst { - typename ArrayTypes::t_ffloat_2d_randomread cutsq; - typename ArrayTypes::t_int_2d_randomread tabindex; - typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + typename AT::t_int_2d_randomread tabindex; + typename AT::t_ffloat_1d_randomread innersq,invdelta; + typename AT::t_ffloat_2d_randomread rsq,e,de,f,df; };*/ //Its faster not to use texture fetch if the number of tables is less than 32! struct TableDeviceConst { - typename ArrayTypes::t_ffloat_2d cutsq; - typename ArrayTypes::t_int_2d tabindex; - typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; + typename AT::t_int_2d tabindex; + typename AT::t_ffloat_1d innersq,invdelta; + typename AT::t_ffloat_2d_randomread rsq,e,de,f,df; }; struct TableDevice { - typename ArrayTypes::t_ffloat_2d cutsq; - typename ArrayTypes::t_int_2d tabindex; - typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + typename AT::t_int_2d tabindex; + typename AT::t_ffloat_1d innersq,invdelta; + typename AT::t_ffloat_2d rsq,e,de,f,df; }; struct TableHost { - typename ArrayTypes::t_ffloat_2d cutsq; - typename ArrayTypes::t_int_2d tabindex; - typename ArrayTypes::t_ffloat_1d innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; + HAT::t_int_2d tabindex; + HAT::t_ffloat_1d innersq,invdelta; + HAT::t_ffloat_2d rsq,e,de,f,df; }; TableDeviceConst d_table_const; TableDevice* d_table; TableHost* h_table; - int **tabindex; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; void allocate(); int update_table; void create_kokkos_tables(); - void cleanup_copy(); KOKKOS_INLINE_FUNCTION void getParams(int, double &, double &, double &, double &) const; diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 2913716c5a..0562739c50 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -30,17 +30,17 @@ class PairMultiLucyRX : public Pair { virtual ~PairMultiLucyRX(); virtual void compute(int, int); - void settings(int, char **); + virtual void settings(int, char **); void coeff(int, char **); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - int pack_forward_comm(int, int *, double *, int, int *); - void unpack_forward_comm(int, int, double *); - int pack_reverse_comm(int, int, double *); - void unpack_reverse_comm(int, int *, double *); + virtual int pack_forward_comm(int, int *, double *, int, int *); + virtual void unpack_forward_comm(int, int, double *); + virtual int pack_reverse_comm(int, int, double *); + virtual void unpack_reverse_comm(int, int *, double *); void computeLocalDensity(); double rho_0; @@ -64,7 +64,7 @@ class PairMultiLucyRX : public Pair { int **tabindex; - void allocate(); + virtual void allocate(); void read_table(Table *, char *, char *); void param_extract(Table *, char *); void bcast_table(Table *); From a4ab877c4672b919ed5807864f5db726ef522926 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Dec 2016 13:16:57 -0700 Subject: [PATCH 031/439] Change to allow pair_dpd_fdt_energy_kokkos --- src/USER-DPD/fix_dpd_energy.cpp | 2 ++ src/USER-DPD/fix_rx.cpp | 3 +++ src/USER-DPD/fix_shardlow.cpp | 2 ++ 3 files changed, 7 insertions(+) diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp index 05907a5fcf..475e12f02f 100644 --- a/src/USER-DPD/fix_dpd_energy.cpp +++ b/src/USER-DPD/fix_dpd_energy.cpp @@ -34,6 +34,8 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) : pairDPDE = NULL; pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); if (pairDPDE == NULL) error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy"); diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index df67cf4035..0bd560b241 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -627,6 +627,9 @@ int FixRX::setmask() void FixRX::init() { pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); + if (pairDPDE == NULL) error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx"); diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 28c5382237..541f4ba3c3 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -94,6 +94,8 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) : pairDPDE = NULL; pairDPD = (PairDPDfdt *) force->pair_match("dpd/fdt",1); pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); if(pairDPDE){ comm_forward = 3; From a36e563aa56e8e3a31f19f8b010301c3b170b941 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 22 Dec 2016 14:37:42 -0700 Subject: [PATCH 032/439] Temporarily reverting change to pair_table_kokkos to allow runtime testing --- src/KOKKOS/pair_table_kokkos.cpp | 758 ++++++++++++++++++++++++++++++- src/KOKKOS/pair_table_kokkos.h | 44 +- 2 files changed, 790 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp index b8b647964c..5230d1a91f 100644 --- a/src/KOKKOS/pair_table_kokkos.cpp +++ b/src/KOKKOS/pair_table_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Christian Trott (SNL) + Contributing author: Paul Crozier (SNL) ------------------------------------------------------------------------- */ #include @@ -41,7 +41,7 @@ enum{FULL,HALFTHREAD,HALF}; /* ---------------------------------------------------------------------- */ template -PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : PairTable(lmp) +PairTableKokkos::PairTableKokkos(LAMMPS *lmp) : Pair(lmp) { update_table = 0; atomKK = (AtomKokkos *) atom; @@ -98,7 +98,6 @@ void PairTableKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -196,7 +195,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c //if (rsq < d_table_const.innersq(tidx)) // error->one(FLERR,"Pair distance < table inner cutoff"); - if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); //if (itable >= tlm1) @@ -314,6 +312,8 @@ void PairTableKokkos::create_kokkos_tables() memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); } + + for(int i=0; i < ntables; i++) { Table* tb = &tables[i]; @@ -451,6 +451,85 @@ void PairTableKokkos::settings(int narg, char **arg) tables = NULL; } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::coeff(int narg, char **arg) +{ + if (narg != 4 && narg != 5) error->all(FLERR,"Illegal pair_coeff command"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + int me; + MPI_Comm_rank(world,&me); + tables = (Table *) + memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); + Table *tb = &tables[ntables]; + null_table(tb); + if (me == 0) read_table(tb,arg[2],arg[3]); + bcast_table(tb); + + // set table cutoff + + if (narg == 5) tb->cut = force->numeric(FLERR,arg[4]); + else if (tb->rflag) tb->cut = tb->rhi; + else tb->cut = tb->rfile[tb->ninput-1]; + + // error check on table parameters + // insure cutoff is within table + // for BITMAP tables, file values can be in non-ascending order + + if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); + double rlo,rhi; + if (tb->rflag == 0) { + rlo = tb->rfile[0]; + rhi = tb->rfile[tb->ninput-1]; + } else { + rlo = tb->rlo; + rhi = tb->rhi; + } + if (tb->cut <= rlo || tb->cut > rhi) + error->all(FLERR,"Invalid pair table cutoff"); + if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff"); + + // match = 1 if don't need to spline read-in tables + // this is only the case if r values needed by final tables + // exactly match r values read from file + // for tabstyle SPLINE, always need to build spline tables + + tb->match = 0; + if (tabstyle == LINEAR && tb->ninput == tablength && + tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1; + if (tabstyle == BITMAP && tb->ninput == 1 << tablength && + tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1; + if (tb->rflag == BMP && tb->match == 0) + error->all(FLERR,"Bitmapped table in file does not match requested table"); + + // spline read-in values and compute r,e,f vectors within table + + if (tb->match == 0) spline_table(tb); + compute_table(tb); + + // store ptr to table in tabindex + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + tabindex[i][j] = ntables; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); + ntables++; +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -469,6 +548,677 @@ double PairTableKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } +/* ---------------------------------------------------------------------- + read a table section from a tabulated potential file + only called by proc 0 + this function sets these values in Table: + ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::read_table(Table *tb, char *file, char *keyword) +{ + char line[MAXLINE]; + + // open file + + FILE *fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open file %s",file); + error->one(FLERR,str); + } + + // loop until section found with matching keyword + + while (1) { + if (fgets(line,MAXLINE,fp) == NULL) + error->one(FLERR,"Did not find keyword in table file"); + if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line + if (line[0] == '#') continue; // comment + char *word = strtok(line," \t\n\r"); + if (strcmp(word,keyword) == 0) break; // matching keyword + fgets(line,MAXLINE,fp); // no match, skip section + param_extract(tb,line); + fgets(line,MAXLINE,fp); + for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); + } + + // read args on 2nd line of section + // allocate table arrays for file values + + fgets(line,MAXLINE,fp); + param_extract(tb,line); + memory->create(tb->rfile,tb->ninput,"pair:rfile"); + memory->create(tb->efile,tb->ninput,"pair:efile"); + memory->create(tb->ffile,tb->ninput,"pair:ffile"); + + // setup bitmap parameters for table to read in + + tb->ntablebits = 0; + int masklo,maskhi,nmask,nshiftbits; + if (tb->rflag == BMP) { + while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++; + if (1 << tb->ntablebits != tb->ninput) + error->one(FLERR,"Bitmapped table is incorrect length in table file"); + init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits); + } + + // read r,e,f table values from file + // if rflag set, compute r + // if rflag not set, use r from file + + int itmp; + double rtmp; + union_int_float_t rsq_lookup; + + fgets(line,MAXLINE,fp); + for (int i = 0; i < tb->ninput; i++) { + fgets(line,MAXLINE,fp); + sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); + + if (tb->rflag == RLINEAR) + rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); + else if (tb->rflag == RSQ) { + rtmp = tb->rlo*tb->rlo + + (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); + rtmp = sqrt(rtmp); + } else if (tb->rflag == BMP) { + rsq_lookup.i = i << nshiftbits; + rsq_lookup.i |= masklo; + if (rsq_lookup.f < tb->rlo*tb->rlo) { + rsq_lookup.i = i << nshiftbits; + rsq_lookup.i |= maskhi; + } + rtmp = sqrtf(rsq_lookup.f); + } + + tb->rfile[i] = rtmp; + } + + // close file + + fclose(fp); +} + +/* ---------------------------------------------------------------------- + broadcast read-in table info from proc 0 to other procs + this function communicates these values in Table: + ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::bcast_table(Table *tb) +{ + MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); + + int me; + MPI_Comm_rank(world,&me); + if (me > 0) { + memory->create(tb->rfile,tb->ninput,"pair:rfile"); + memory->create(tb->efile,tb->ninput,"pair:efile"); + memory->create(tb->ffile,tb->ninput,"pair:ffile"); + } + + MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); + MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); + + MPI_Bcast(&tb->rflag,1,MPI_INT,0,world); + if (tb->rflag) { + MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world); + } + MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); + if (tb->fpflag) { + MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); + MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); + } +} + +/* ---------------------------------------------------------------------- + build spline representation of e,f over entire range of read-in table + this function sets these values in Table: e2file,f2file +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::spline_table(Table *tb) +{ + memory->create(tb->e2file,tb->ninput,"pair:e2file"); + memory->create(tb->f2file,tb->ninput,"pair:f2file"); + + double ep0 = - tb->ffile[0]; + double epn = - tb->ffile[tb->ninput-1]; + spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); + + if (tb->fpflag == 0) { + tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); + tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / + (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); + } + + double fp0 = tb->fplo; + double fpn = tb->fphi; + spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); +} + +/* ---------------------------------------------------------------------- + extract attributes from parameter line in table section + format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi + N is required, other params are optional +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::param_extract(Table *tb, char *line) +{ + tb->ninput = 0; + tb->rflag = NONE; + tb->fpflag = 0; + + char *word = strtok(line," \t\n\r\f"); + while (word) { + if (strcmp(word,"N") == 0) { + word = strtok(NULL," \t\n\r\f"); + tb->ninput = atoi(word); + } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 || + strcmp(word,"BITMAP") == 0) { + if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; + else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; + else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP; + word = strtok(NULL," \t\n\r\f"); + tb->rlo = atof(word); + word = strtok(NULL," \t\n\r\f"); + tb->rhi = atof(word); + } else if (strcmp(word,"FP") == 0) { + tb->fpflag = 1; + word = strtok(NULL," \t\n\r\f"); + tb->fplo = atof(word); + word = strtok(NULL," \t\n\r\f"); + tb->fphi = atof(word); + } else { + error->one(FLERR,"Invalid keyword in pair table parameters"); + } + word = strtok(NULL," \t\n\r\f"); + } + + if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N"); +} + +/* ---------------------------------------------------------------------- + compute r,e,f vectors from splined values +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::compute_table(Table *tb) +{ + update_table = 1; + int tlm1 = tablength-1; + + // inner = inner table bound + // cut = outer table bound + // delta = table spacing in rsq for N-1 bins + + double inner; + if (tb->rflag) inner = tb->rlo; + else inner = tb->rfile[0]; + tb->innersq = inner*inner; + tb->delta = (tb->cut*tb->cut - tb->innersq) / tlm1; + tb->invdelta = 1.0/tb->delta; + + // direct lookup tables + // N-1 evenly spaced bins in rsq from inner to cut + // e,f = value at midpt of bin + // e,f are N-1 in length since store 1 value at bin midpt + // f is converted to f/r when stored in f[i] + // e,f are never a match to read-in values, always computed via spline interp + + if (tabstyle == LOOKUP) { + memory->create(tb->e,tlm1,"pair:e"); + memory->create(tb->f,tlm1,"pair:f"); + + double r,rsq; + for (int i = 0; i < tlm1; i++) { + rsq = tb->innersq + (i+0.5)*tb->delta; + r = sqrt(rsq); + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + } + } + + // linear tables + // N-1 evenly spaced bins in rsq from inner to cut + // rsq,e,f = value at lower edge of bin + // de,df values = delta from lower edge to upper edge of bin + // rsq,e,f are N in length so de,df arrays can compute difference + // f is converted to f/r when stored in f[i] + // e,f can match read-in values, else compute via spline interp + + if (tabstyle == LINEAR) { + memory->create(tb->rsq,tablength,"pair:rsq"); + memory->create(tb->e,tablength,"pair:e"); + memory->create(tb->f,tablength,"pair:f"); + memory->create(tb->de,tlm1,"pair:de"); + memory->create(tb->df,tlm1,"pair:df"); + + double r,rsq; + for (int i = 0; i < tablength; i++) { + rsq = tb->innersq + i*tb->delta; + r = sqrt(rsq); + tb->rsq[i] = rsq; + if (tb->match) { + tb->e[i] = tb->efile[i]; + tb->f[i] = tb->ffile[i]/r; + } else { + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + } + } + + for (int i = 0; i < tlm1; i++) { + tb->de[i] = tb->e[i+1] - tb->e[i]; + tb->df[i] = tb->f[i+1] - tb->f[i]; + } + } + + // cubic spline tables + // N-1 evenly spaced bins in rsq from inner to cut + // rsq,e,f = value at lower edge of bin + // e2,f2 = spline coefficient for each bin + // rsq,e,f,e2,f2 are N in length so have N-1 spline bins + // f is converted to f/r after e is splined + // e,f can match read-in values, else compute via spline interp + + if (tabstyle == SPLINE) { + memory->create(tb->rsq,tablength,"pair:rsq"); + memory->create(tb->e,tablength,"pair:e"); + memory->create(tb->f,tablength,"pair:f"); + memory->create(tb->e2,tablength,"pair:e2"); + memory->create(tb->f2,tablength,"pair:f2"); + + tb->deltasq6 = tb->delta*tb->delta / 6.0; + + double r,rsq; + for (int i = 0; i < tablength; i++) { + rsq = tb->innersq + i*tb->delta; + r = sqrt(rsq); + tb->rsq[i] = rsq; + if (tb->match) { + tb->e[i] = tb->efile[i]; + tb->f[i] = tb->ffile[i]/r; + } else { + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r); + } + } + + // ep0,epn = dh/dg at inner and at cut + // h(r) = e(r) and g(r) = r^2 + // dh/dg = (de/dr) / 2r = -f/2r + + double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); + double epn = - tb->f[tlm1] / (2.0 * tb->cut); + spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2); + + // fp0,fpn = dh/dg at inner and at cut + // h(r) = f(r)/r and g(r) = r^2 + // dh/dg = (1/r df/dr - f/r^2) / 2r + // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) + + double fp0,fpn; + double secant_factor = 0.1; + if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / + (2.0 * sqrt(tb->innersq)); + else { + double rsq1 = tb->innersq; + double rsq2 = rsq1 + secant_factor*tb->delta; + fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / + sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); + } + + if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn = + (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); + else { + double rsq2 = tb->cut * tb->cut; + double rsq1 = rsq2 - secant_factor*tb->delta; + fpn = (tb->f[tlm1] / sqrt(rsq2) - + splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / + sqrt(rsq1)) / (secant_factor*tb->delta); + } + + for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); + spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2); + } + + // bitmapped linear tables + // 2^N bins from inner to cut, spaced in bitmapped manner + // f is converted to f/r when stored in f[i] + // e,f can match read-in values, else compute via spline interp + + if (tabstyle == BITMAP) { + double r; + union_int_float_t rsq_lookup; + int masklo,maskhi; + + // linear lookup tables of length ntable = 2^n + // stored value = value at lower edge of bin + + init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits); + int ntable = 1 << tablength; + int ntablem1 = ntable - 1; + + memory->create(tb->rsq,ntable,"pair:rsq"); + memory->create(tb->e,ntable,"pair:e"); + memory->create(tb->f,ntable,"pair:f"); + memory->create(tb->de,ntable,"pair:de"); + memory->create(tb->df,ntable,"pair:df"); + memory->create(tb->drsq,ntable,"pair:drsq"); + + union_int_float_t minrsq_lookup; + minrsq_lookup.i = 0 << tb->nshiftbits; + minrsq_lookup.i |= maskhi; + + for (int i = 0; i < ntable; i++) { + rsq_lookup.i = i << tb->nshiftbits; + rsq_lookup.i |= masklo; + if (rsq_lookup.f < tb->innersq) { + rsq_lookup.i = i << tb->nshiftbits; + rsq_lookup.i |= maskhi; + } + r = sqrtf(rsq_lookup.f); + tb->rsq[i] = rsq_lookup.f; + if (tb->match) { + tb->e[i] = tb->efile[i]; + tb->f[i] = tb->ffile[i]/r; + } else { + tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + } + minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f); + } + + tb->innersq = minrsq_lookup.f; + + for (int i = 0; i < ntablem1; i++) { + tb->de[i] = tb->e[i+1] - tb->e[i]; + tb->df[i] = tb->f[i+1] - tb->f[i]; + tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); + } + + // get the delta values for the last table entries + // tables are connected periodically between 0 and ntablem1 + + tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1]; + tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1]; + tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); + + // get the correct delta values at itablemax + // smallest r is in bin itablemin + // largest r is in bin itablemax, which is itablemin-1, + // or ntablem1 if itablemin=0 + + // deltas at itablemax only needed if corresponding rsq < cut*cut + // if so, compute deltas between rsq and cut*cut + // if tb->match, data at cut*cut is unavailable, so we'll take + // deltas at itablemax-1 as a good approximation + + double e_tmp,f_tmp; + int itablemin = minrsq_lookup.i & tb->nmask; + itablemin >>= tb->nshiftbits; + int itablemax = itablemin - 1; + if (itablemin == 0) itablemax = ntablem1; + int itablemaxm1 = itablemax - 1; + if (itablemax == 0) itablemaxm1 = ntablem1; + rsq_lookup.i = itablemax << tb->nshiftbits; + rsq_lookup.i |= maskhi; + if (rsq_lookup.f < tb->cut*tb->cut) { + if (tb->match) { + tb->de[itablemax] = tb->de[itablemaxm1]; + tb->df[itablemax] = tb->df[itablemaxm1]; + tb->drsq[itablemax] = tb->drsq[itablemaxm1]; + } else { + rsq_lookup.f = tb->cut*tb->cut; + r = sqrtf(rsq_lookup.f); + e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); + f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; + tb->de[itablemax] = e_tmp - tb->e[itablemax]; + tb->df[itablemax] = f_tmp - tb->f[itablemax]; + tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); + } + } + } +} + +/* ---------------------------------------------------------------------- + set all ptrs in a table to NULL, so can be freed safely +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::null_table(Table *tb) +{ + tb->rfile = tb->efile = tb->ffile = NULL; + tb->e2file = tb->f2file = NULL; + tb->rsq = tb->drsq = tb->e = tb->de = NULL; + tb->f = tb->df = tb->e2 = tb->f2 = NULL; +} + +/* ---------------------------------------------------------------------- + free all arrays in a table +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::free_table(Table *tb) +{ + memory->destroy(tb->rfile); + memory->destroy(tb->efile); + memory->destroy(tb->ffile); + memory->destroy(tb->e2file); + memory->destroy(tb->f2file); + + memory->destroy(tb->rsq); + memory->destroy(tb->drsq); + memory->destroy(tb->e); + memory->destroy(tb->de); + memory->destroy(tb->f); + memory->destroy(tb->df); + memory->destroy(tb->e2); + memory->destroy(tb->f2); +} + +/* ---------------------------------------------------------------------- + spline and splint routines modified from Numerical Recipes +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::spline(double *x, double *y, int n, + double yp1, double ypn, double *y2) +{ + int i,k; + double p,qn,sig,un; + double *u = new double[n]; + + if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; + else { + y2[0] = -0.5; + u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); + } + for (i = 1; i < n-1; i++) { + sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); + p = sig*y2[i-1] + 2.0; + y2[i] = (sig-1.0) / p; + u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); + u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; + } + if (ypn > 0.99e30) qn = un = 0.0; + else { + qn = 0.5; + un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); + } + y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); + for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; + + delete [] u; +} + +/* ---------------------------------------------------------------------- */ + +template +double PairTableKokkos::splint(double *xa, double *ya, double *y2a, int n, double x) +{ + int klo,khi,k; + double h,b,a,y; + + klo = 0; + khi = n-1; + while (khi-klo > 1) { + k = (khi+klo) >> 1; + if (xa[k] > x) khi = k; + else klo = k; + } + h = xa[khi]-xa[klo]; + a = (xa[khi]-x) / h; + b = (x-xa[klo]) / h; + y = a*ya[klo] + b*ya[khi] + + ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; + return y; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::write_restart(FILE *fp) +{ + write_restart_settings(fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::write_restart_settings(FILE *fp) +{ + fwrite(&tabstyle,sizeof(int),1,fp); + fwrite(&tablength,sizeof(int),1,fp); + fwrite(&ewaldflag,sizeof(int),1,fp); + fwrite(&pppmflag,sizeof(int),1,fp); + fwrite(&msmflag,sizeof(int),1,fp); + fwrite(&dispersionflag,sizeof(int),1,fp); + fwrite(&tip4pflag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +template +void PairTableKokkos::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&tabstyle,sizeof(int),1,fp); + fread(&tablength,sizeof(int),1,fp); + fread(&ewaldflag,sizeof(int),1,fp); + fread(&pppmflag,sizeof(int),1,fp); + fread(&msmflag,sizeof(int),1,fp); + fread(&dispersionflag,sizeof(int),1,fp); + fread(&tip4pflag,sizeof(int),1,fp); + } + MPI_Bcast(&tabstyle,1,MPI_INT,0,world); + MPI_Bcast(&tablength,1,MPI_INT,0,world); + MPI_Bcast(&ewaldflag,1,MPI_INT,0,world); + MPI_Bcast(&pppmflag,1,MPI_INT,0,world); + MPI_Bcast(&msmflag,1,MPI_INT,0,world); + MPI_Bcast(&dispersionflag,1,MPI_INT,0,world); + MPI_Bcast(&tip4pflag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- */ + +template +double PairTableKokkos::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + int itable; + double fraction,value,a,b,phi; + int tlm1 = tablength - 1; + + Table *tb = &tables[tabindex[itype][jtype]]; + if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); + + if (tabstyle == LOOKUP) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fforce = factor_lj * tb->f[itable]; + } else if (tabstyle == LINEAR) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fraction = (rsq - tb->rsq[itable]) * tb->invdelta; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } else if (tabstyle == SPLINE) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + b = (rsq - tb->rsq[itable]) * tb->invdelta; + a = 1.0 - b; + value = a * tb->f[itable] + b * tb->f[itable+1] + + ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * + tb->deltasq6; + fforce = factor_lj * value; + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & tb->nmask; + itable >>= tb->nshiftbits; + fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable]; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } + + if (tabstyle == LOOKUP) + phi = tb->e[itable]; + else if (tabstyle == LINEAR || tabstyle == BITMAP) + phi = tb->e[itable] + fraction*tb->de[itable]; + else + phi = a * tb->e[itable] + b * tb->e[itable+1] + + ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; + return factor_lj*phi; +} + +/* ---------------------------------------------------------------------- + return the Coulomb cutoff for tabled potentials + called by KSpace solvers which require that all pairwise cutoffs be the same + loop over all tables not just those indexed by tabindex[i][j] since + no way to know which tables are active since pair::init() not yet called +------------------------------------------------------------------------- */ + +template +void *PairTableKokkos::extract(const char *str, int &dim) +{ + if (strcmp(str,"cut_coul") != 0) return NULL; + if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); + + double cut_coul = tables[0].cut; + for (int m = 1; m < ntables; m++) + if (tables[m].cut != cut_coul) + error->all(FLERR, + "Pair table cutoffs must all be equal to use with KSpace"); + dim = 0; + return &tables[0].cut; +} + template void PairTableKokkos::init_style() { diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index 5b3f3852c3..4d3a9ec106 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -22,7 +22,7 @@ PairStyle(table/kk/host,PairTableKokkos) #ifndef LMP_PAIR_TABLE_KOKKOS_H #define LMP_PAIR_TABLE_KOKKOS_H -#include "pair_table.h" +#include "pair.h" #include "pair_kokkos.h" #include "neigh_list_kokkos.h" #include "atom_kokkos.h" @@ -38,7 +38,7 @@ template class PairTableComputeFunctor; template -class PairTableKokkos : public PairTable { +class PairTableKokkos : public Pair { public: enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; @@ -59,9 +59,18 @@ class PairTableKokkos : public PairTable { const NeighListKokkos &list) const; */ void settings(int, char **); + void coeff(int, char **); double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + void init_style(); + protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; @@ -98,6 +107,17 @@ class PairTableKokkos : public PairTable { typename ArrayTypes::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2; }; + struct Table { + int ninput,rflag,fpflag,match,ntablebits; + int nshiftbits,nmask; + double rlo,rhi,fplo,fphi,cut; + double *rfile,*efile,*ffile; + double *e2file,*f2file; + double innersq,delta,invdelta,deltasq6; + double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; + }; + int ntables; + Table *tables; TableDeviceConst d_table_const; TableDevice* d_table; TableHost* h_table; @@ -108,6 +128,15 @@ class PairTableKokkos : public PairTable { typename ArrayTypes::t_ffloat_2d d_cutsq; void allocate(); + void read_table(Table *, char *, char *); + void param_extract(Table *, char *); + void bcast_table(Table *); + void spline_table(Table *); + void compute_table(Table *); + void null_table(Table *); + void free_table(Table *); + void spline(double *, double *, int, double, double, double *); + double splint(double *, double *, double *, int, double); typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; @@ -176,6 +205,11 @@ class PairTableKokkos : public PairTable { friend void pair_virial_fdotr_compute(PairTableKokkos*); }; + + + + + } #endif @@ -255,10 +289,4 @@ E: Cannot use chosen neighbor list style with lj/cut/kk That style is not supported by Kokkos. - - - */ - - - From cc1b55e0310a5a0953d500c1b92b274ac8acf009 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 23 Dec 2016 12:36:05 -0700 Subject: [PATCH 033/439] Merging USER-DPD updates --- doc/src/fix_eos_table_rx.txt | 42 +- doc/src/pair_exp6_rx.txt | 60 ++- doc/src/pair_multi_lucy_rx.txt | 13 +- doc/src/pair_table_rx.txt | 15 +- .../USER/dpd/dpde-vv/log.dpde-vv.reference | 232 ++++----- .../USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow | 2 +- .../log.dpdrx-shardlow.reference | 58 ++- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 40 +- src/USER-DPD/fix_eos_table_rx.cpp | 139 ++++-- src/USER-DPD/fix_eos_table_rx.h | 3 +- src/USER-DPD/fix_rx.cpp | 15 +- src/USER-DPD/pair_exp6_rx.cpp | 445 ++++++++++++------ src/USER-DPD/pair_exp6_rx.h | 13 +- src/USER-DPD/pair_multi_lucy_rx.cpp | 126 +++-- src/USER-DPD/pair_multi_lucy_rx.h | 3 +- src/USER-DPD/pair_table_rx.cpp | 174 ++++--- src/USER-DPD/pair_table_rx.h | 5 +- 17 files changed, 896 insertions(+), 489 deletions(-) diff --git a/doc/src/fix_eos_table_rx.txt b/doc/src/fix_eos_table_rx.txt index f92b405f49..749642f57c 100644 --- a/doc/src/fix_eos_table_rx.txt +++ b/doc/src/fix_eos_table_rx.txt @@ -10,7 +10,7 @@ fix eos/table/rx command :h3 [Syntax:] -fix ID group-ID eos/table/rx style file1 N keyword file2 :pre +fix ID group-ID eos/table/rx style file1 N keyword ... :pre ID, group-ID are documented in "fix"_fix.html command eos/table/rx = style name of this fix command @@ -18,11 +18,16 @@ style = {linear} = method of interpolation file1 = filename containing the tabulated equation of state N = use N values in {linear} tables keyword = name of table keyword correponding to table file -file2 = filename containing the heats of formation of each species :ul +file2 = filename containing the heats of formation of each species (optional) +deltaHf = heat of formation for a single species in energy units (optional) +energyCorr = energy correction in energy units (optional) +tempCorrCoeff = temperature correction coefficient (optional) :ul [Examples:] -fix 1 all eos/table/rx linear eos.table 10000 KEYWORD thermo.table :pre +fix 1 all eos/table/rx linear eos.table 10000 KEYWORD thermo.table +fix 1 all eos/table/rx linear eos.table 10000 KEYWORD 1.5 +fix 1 all eos/table/rx linear eos.table 10000 KEYWORD 1.5 0.025 0.0 :pre [Description:] @@ -39,7 +44,15 @@ where {m} is the number of species, {c_i,j} is the concentration of species {j} in particle {i}, {u_j} is the internal energy of species j, {DeltaH_f,j} is the heat of formation of species {j}, N is the number of molecules represented by the coarse-grained particle, kb is the -Boltzmann constant, and T is the temperature of the system. +Boltzmann constant, and T is the temperature of the system. Additionally, +it is possible to modify the concentration-dependent particle internal +energy relation by adding an energy correction, temperature-dependent +correction, and/or a molecule-dependent correction. An energy correction can +be specified as a constant (in energy units). A temperature correction can be +specified by multiplying a temperature correction coefficient by the +internal temperature. A molecular correction can be specified by +by multiplying a molecule correction coefficient by the average number of +product gas particles in the coarse-grain particle. Fix {eos/table/rx} creates interpolation tables of length {N} from {m} internal energy values of each species {u_j} listed in a file as a @@ -58,6 +71,14 @@ file is described below. The second filename specifies a file containing heat of formation {DeltaH_f,j} for each species. +In cases where the coarse-grain particle represents a single molecular +species (i.e., no reactions occur and fix {rx} is not present in the input file), +fix {eos/table/rx} can be applied in a similar manner to fix {eos/table} +within a non-reactive DPD simulation. In this case, the heat of formation +filename is replaced with the heat of formation value for the single species. +Additionally, the energy correction and temperature correction coefficients may +also be specified as fix arguments. + :line The format of a tabulated file is as follows (without the @@ -116,6 +137,19 @@ Note that the species can be listed in any order. The tag that is used as the species name must correspond with the tags used to define the reactions with the "fix rx"_fix_rx.html command. +Alternatively, corrections to the EOS can be included by specifying +three additional columns that correspond to the energy correction, +the temperature correction coefficient and molecule correction +coefficient. In this case, the format of the file is as follows: + +# HEAT OF FORMATION TABLE (one or more comment or blank lines) :pre + (blank) +h2 0.00 1.23 0.025 0.0 (species name, heat of formation, energy correction, temperature correction coefficient, molecule correction coefficient) +no2 0.34 0.00 0.000 -1.76 +n2 0.00 0.00 0.000 -1.76 +... +no 0.93 0.00 0.000 -1.76 :pre + :line [Restrictions:] diff --git a/doc/src/pair_exp6_rx.txt b/doc/src/pair_exp6_rx.txt index 7b22dccc4f..dafba2c44c 100644 --- a/doc/src/pair_exp6_rx.txt +++ b/doc/src/pair_exp6_rx.txt @@ -10,16 +10,21 @@ pair_style exp6/rx command :h3 [Syntax:] -pair_style exp6/rx cutoff :pre +pair_style exp6/rx cutoff ... :pre -cutoff = global cutoff for DPD interactions (distance units) :ul +cutoff = global cutoff for DPD interactions (distance units) +weighting = fractional or molecular (optional) :ul [Examples:] pair_style exp6/rx 10.0 -pair_coeff * * exp6.params h2o h2o 1.0 1.0 10.0 -pair_coeff * * exp6.params h2o 1fluid 1.0 1.0 10.0 -pair_coeff * * exp6.params 1fluid 1fluid 1.0 1.0 10.0 :pre +pair_style exp6/rx 10.0 fractional +pair_style exp6/rx 10.0 molecular +pair_coeff * * exp6.params h2o h2o exponent 1.0 1.0 10.0 +pair_coeff * * exp6.params h2o 1fluid exponent 1.0 1.0 10.0 +pair_coeff * * exp6.params 1fluid 1fluid exponent 1.0 1.0 10.0 +pair_coeff * * exp6.params 1fluid 1fluid none 10.0 +pair_coeff * * exp6.params 1fluid 1fluid polynomial filename 10.0 :pre [Description:] @@ -50,14 +55,36 @@ defined in the reaction kinetics files specified with the "fix rx"_fix_rx.html command or they must correspond to the tag "1fluid", signifying interaction with a product species mixture determined through a one-fluid approximation. The interaction potential is -weighted by the geometric average of the concentrations of the two -species. The coarse-grained potential is stored before and after the +weighted by the geometric average of either the mole fraction concentrations +or the number of molecules associated with the interacting coarse-grained +particles (see the {fractional} or {molecular} weighting pair style options). +The coarse-grained potential is stored before and after the reaction kinetics solver is applied, where the difference is defined to be the internal chemical energy (uChem). -The fourth and fifth arguments specify the {Rm} and {epsilon} scaling exponents. +The fourth argument specifies the type of scaling that will be used +to scale the EXP-6 paramters as reactions occur. Currently, there +are three scaling options: {exponent}, {polynomial} and {none}. -The final argument specifies the interaction cutoff. +Exponent scaling requires two additional arguments for scaling +the {Rm} and {epsilon} parameters, respectively. The scaling factor +is computed by phi^exponent, where phi is the number of molecules +represented by the coarse-grain particle and exponent is specified +as a pair coefficient argument for {Rm} and {epsilon}, respectively. +The {Rm} and {epsilon} parameters are multiplied by the scaling +factor to give the scaled interaction paramters for the CG particle. + +Polynomial scaling requires a filename to be specified as a pair +coeff argument. The file contains the coefficients to a fifth order +polynomial for the {alpha}, {epsilon} and {Rm} parameters that depend +upon phi (the number of molecules represented by the CG particle). +The format of a polynomial file is provided below. + +The {none} option to the scaling does not have any additional pair coeff +arguments. This is equivalent to specifying the {exponent} option with +{Rm} and {epsilon} exponents of 0.0 and 0.0, respectively. + +The final argument specifies the interaction cutoff (optional). :line @@ -70,6 +97,19 @@ no2 exp6 13.60 0.01 3.70 ... co2 exp6 13.00 0.03 3.20 :pre +The format of the polynomial scaling file as follows (without the +parenthesized comments): + +# POLYNOMIAL FILE (one or more comment or blank lines) :pre +# General Functional Form: +# A*phi^5 + B*phi^4 + C*phi^3 + D*phi^2 + E*phi + F +# +# Parameter A B C D E F + (blank) +alpha 0.0000 0.00000 0.00008 0.04955 -0.73804 13.63201 +epsilon 0.0000 0.00478 -0.06283 0.24486 -0.33737 2.60097 +rm 0.0001 -0.00118 -0.00253 0.05812 -0.00509 1.50106 :pre + A section begins with a non-blank line whose 1st character is not a "#"; blank lines or lines starting with "#" can be used as comments between sections. @@ -117,4 +157,4 @@ LAMMPS"_Section_start.html#start_3 section for more info. "pair_coeff"_pair_coeff.html -[Default:] none +[Default:] fractional weighting diff --git a/doc/src/pair_multi_lucy_rx.txt b/doc/src/pair_multi_lucy_rx.txt index 14b5b32181..75547a71ce 100644 --- a/doc/src/pair_multi_lucy_rx.txt +++ b/doc/src/pair_multi_lucy_rx.txt @@ -13,11 +13,14 @@ pair_style multi/lucy/rx command :h3 pair_style multi/lucy/rx style N keyword ... :pre style = {lookup} or {linear} = method of interpolation -N = use N values in {lookup}, {linear} tables :ul +N = use N values in {lookup}, {linear} tables +weighting = fractional or molecular (optional) :ul [Examples:] pair_style multi/lucy/rx linear 1000 +pair_style multi/lucy/rx linear 1000 fractional +pair_style multi/lucy/rx linear 1000 molecular pair_coeff * * multibody.table ENTRY1 h2o h2o 7.0 pair_coeff * * multibody.table ENTRY1 h2o 1fluid 7.0 :pre @@ -94,8 +97,10 @@ tags must either correspond to the species defined in the reaction kinetics files specified with the "fix rx"_fix_rx.html command or they must correspond to the tag "1fluid", signifying interaction with a product species mixture determined through a one-fluid approximation. -The interaction potential is weighted by the geometric average of the -concentrations of the two species. The coarse-grained potential is +The interaction potential is weighted by the geometric average of +either the mole fraction concentrations or the number of molecules +associated with the interacting coarse-grained particles (see the +{fractional} or {molecular} weighting pair style options). The coarse-grained potential is stored before and after the reaction kinetics solver is applied, where the difference is defined to be the internal chemical energy (uChem). @@ -205,7 +210,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. "pair_coeff"_pair_coeff.html -[Default:] none +[Default:] fractional weighting :line diff --git a/doc/src/pair_table_rx.txt b/doc/src/pair_table_rx.txt index e6006f62e2..d089a4f9da 100644 --- a/doc/src/pair_table_rx.txt +++ b/doc/src/pair_table_rx.txt @@ -10,16 +10,17 @@ pair_style table/rx command :h3 [Syntax:] -pair_style table style N :pre +pair_style table style N ... :pre style = {lookup} or {linear} or {spline} or {bitmap} = method of interpolation N = use N values in {lookup}, {linear}, {spline} tables -N = use 2^N values in {bitmap} tables +weighting = fractional or molecular (optional) :ul [Examples:] pair_style table/rx linear 1000 -pair_style table/rx bitmap 12 +pair_style table/rx linear 1000 fractional +pair_style table/rx linear 1000 molecular pair_coeff * * rxn.table ENTRY1 h2o h2o 10.0 pair_coeff * * rxn.table ENTRY1 1fluid 1fluid 10.0 pair_coeff * 3 rxn.table ENTRY1 h2o no2 10.0 :pre @@ -84,8 +85,10 @@ tags must either correspond to the species defined in the reaction kinetics files specified with the "fix rx"_fix_rx.html command or they must correspond to the tag "1fluid", signifying interaction with a product species mixture determined through a one-fluid approximation. -The interaction potential is weighted by the geometric average of the -concentrations of the two species. The coarse-grained potential is +The interaction potential is weighted by the geometric average of +either the mole fraction concentrations or the number of molecules +associated with the interacting coarse-grained particles (see the +{fractional} or {molecular} weighting pair style options). The coarse-grained potential is stored before and after the reaction kinetics solver is applied, where the difference is defined to be the internal chemical energy (uChem). @@ -230,7 +233,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. "pair_coeff"_pair_coeff.html -[Default:] none +[Default:] fractional weighting :line diff --git a/examples/USER/dpd/dpde-vv/log.dpde-vv.reference b/examples/USER/dpd/dpde-vv/log.dpde-vv.reference index 7bc7bda365..800a39f7a5 100644 --- a/examples/USER/dpd/dpde-vv/log.dpde-vv.reference +++ b/examples/USER/dpd/dpde-vv/log.dpde-vv.reference @@ -35,129 +35,133 @@ thermo_modify format float %24.16f run 1000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.6 ghost atom cutoff = 10.6 - binsize = 5.3 -> bins = 25 25 25 -Memory usage per processor = 3.36353 Mbytes + binsize = 5.3, bins = 25 25 25 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/fdt/energy, perpetual + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Memory usage per processor = 4.28221 Mbytes Step Temp Press PotEng KinEng c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4] - 0 301.4391322267262012 1636.1776395935085020 1188.6488072196075336 394.4722035796053206 7852.5601874986105031 7852.5601874986105031 17288.2413857964347699 299.9999999999841407 - 10 301.4791572483523510 1486.4422375141198245 1188.7147620806101713 394.5245815119678241 7852.5601874999802021 7852.3731942333779443 17288.1727253259377903 299.9960221120699089 - 20 301.4275643919337426 1677.9356110821624952 1188.7839634625399867 394.4570655673388728 7852.5601874999938445 7852.3711851933012440 17288.1724017231754260 299.9955485734552099 - 30 301.2240988054542186 1452.7304951528931269 1188.8550809767796181 394.1908044563202225 7852.5601875000002110 7852.5679666239848302 17288.1740395570850524 299.9988968405210130 - 40 301.1023506886409677 1527.9758363521380033 1188.9264527568634549 394.0314812537677653 7852.5601874999947540 7852.6574764573806533 17288.1755979680056043 300.0001694462812338 - 50 301.0409654880461972 1597.1737251233498682 1188.9944523606982330 393.9511507566391515 7852.5601875000029395 7852.6700547249911324 17288.1758453423317405 299.9999653064982681 - 60 301.2904978886139133 1610.8630327676828529 1189.0651026961211301 394.2776962691256131 7852.5601874999829306 7852.2734988976435488 17288.1764853628737910 299.9919857290491905 - 70 300.8575037843163500 1489.3259312130880971 1189.1295686642290548 393.7110673208616731 7852.5601874999856591 7852.7707182199101226 17288.1715417049854295 300.0010992278233175 - 80 300.5955830326474825 1449.3896097889587509 1189.1880764967559116 393.3683100440913449 7852.5601875000411383 7853.0484238882281716 17288.1649979291178170 300.0059513551503301 - 90 301.0092332775843147 1553.9266324350364812 1189.2470037925052111 393.9096250433288446 7852.5601875000420478 7852.4452067113825251 17288.1620230472581170 299.9940347326859182 - 100 301.0478004479094238 1539.2270336322194453 1189.3010269201699884 393.9600951881690207 7852.5601875000074870 7852.3416236045995902 17288.1629332129450631 299.9916385566916119 - 110 300.9609384905550087 1500.0429484565006533 1189.3524514939088021 393.8464250502817663 7852.5601874999983920 7852.4114980357189779 17288.1705620799075405 299.9925626482005327 - 120 300.9625536631411933 1630.5065919443034090 1189.4006029528841282 393.8485387131115658 7852.5601875000575092 7852.3600810123671181 17288.1694101784196391 299.9911580775880680 - 130 301.0373750247310340 1539.2267307640183844 1189.4426173625224692 393.9464521696795032 7852.5601874999993015 7852.2178388309775983 17288.1670958631802932 299.9879581026651749 - 140 300.7465104415114752 1550.8353679735087098 1189.4887352231000932 393.5658181350791551 7852.5601874999920256 7852.5559582333216895 17288.1706990914935886 299.9939749909034958 - 150 300.6667173911141617 1634.8987162883277051 1189.5368575067818711 393.4613985788388959 7852.5601874999920256 7852.6079668015609059 17288.1664103871735279 299.9946423938895350 - 160 300.4684731724562425 1462.9400882126803936 1189.5825022927965620 393.2019703048678707 7852.5601874999847496 7852.8265187980177870 17288.1711788956672535 299.9983600613423960 - 170 300.1439323338466920 1510.2352578813552100 1189.6305700279478970 392.7772665220106774 7852.5601874999802021 7853.2009671047335360 17288.1689911546709482 300.0051118582463232 - 180 300.1074244553407198 1529.6307083879951279 1189.6764977580119194 392.7294912276224181 7852.5601874999729262 7853.2047509722533505 17288.1709274578606710 300.0047089238623812 - 190 300.4193298066089142 1546.3205495807171701 1189.7172820166240399 393.1376598363699486 7852.5601874999847496 7852.7461854379371289 17288.1613147909156396 299.9954451643528728 - 200 300.3353919251508728 1532.5496449337254035 1189.7600175880224924 393.0278162310690391 7852.5601874999683787 7852.8107089913455638 17288.1587303104060993 299.9962707550171785 - 210 300.3276568499739483 1504.8178651700843602 1189.7998299597820733 393.0176938818990493 7852.5601875000156724 7852.7810130200659842 17288.1587243617614149 299.9953436245502871 - 220 300.5768315696971626 1592.5896084568344122 1189.8391466344742184 393.3437713226064716 7852.5601875000329528 7852.4205574703573802 17288.1636629274726147 299.9880321846658831 - 230 300.6587445618569063 1672.3049358942289473 1189.8766340798690635 393.4509650976162334 7852.5601874999847496 7852.2733199687863817 17288.1611066462573945 299.9848228571166828 - 240 300.7517707836825025 1527.1722267937811921 1189.9126240081129708 393.5727019751183207 7852.5601875000065775 7852.1160682173085661 17288.1615817005440476 299.9814952182625802 - 250 300.8473715548367409 1589.1847713095248764 1189.9441342461948352 393.6978079843565865 7852.5601875000047585 7851.9625847797888127 17288.1647145103452203 299.9782210858571148 - 260 300.8450266408960942 1623.1896863377055524 1189.9636161513917614 393.6947393603111891 7852.5601874999820211 7851.9471828473988353 17288.1657258590821584 299.9775302202895659 - 270 300.6663619570709898 1564.5160171187899323 1189.9764081239700317 393.4609334472908131 7852.5601875000193104 7852.1708276117251444 17288.1683566830033669 299.9812899253168439 - 280 300.7668534205726019 1618.5400526904263643 1189.9872008155405183 393.5924395618274048 7852.5601875000184009 7852.0271568534708422 17288.1669847308585304 299.9781169783826158 - 290 300.8462727198648849 1562.6765776748122789 1189.9918265985252219 393.6963700162682471 7852.5601875000211294 7851.9189772084127981 17288.1673613232269417 299.9756806168044250 - 300 300.8095414073812890 1525.1785808192844343 1189.9873922767767453 393.6483023295390922 7852.5601875000020300 7851.9657301693578120 17288.1616122756749974 299.9761279889730758 - 310 300.9496330741350221 1566.5597234051326723 1189.9752299662607129 393.8316304464934774 7852.5601875000056680 7851.7898117189633922 17288.1568596317229094 299.9723726900590464 - 320 301.2370566356515837 1513.6869483705047514 1189.9626455872523820 394.2077614578674343 7852.5601874999929350 7851.4248466706330873 17288.1554412157456682 299.9650543775110236 - 330 301.3279721508968692 1549.0667862452519330 1189.9513389477854162 394.3267362020337146 7852.5601874999929350 7851.3129955581916875 17288.1512582080031279 299.9625537201162615 - 340 301.1145736537583844 1414.7930515101759283 1189.9408691169965095 394.0474765890400590 7852.5601874999993015 7851.6028846074832472 17288.1514178135184920 299.9677356565828745 - 350 301.1651600907370039 1529.8016115175887535 1189.9314470205476937 394.1136755032911196 7852.5601874999929350 7851.5441417268757505 17288.1494517507089768 299.9662576716461331 - 360 301.0550563185083206 1536.7721716375504002 1189.9200519814730796 393.9695904359920178 7852.5601875000074870 7851.7101209691463737 17288.1599508866202086 299.9690811750865009 - 370 301.1008976932964742 1522.3385843459479929 1189.9109162496640693 394.0295798208944120 7852.5601875000211294 7851.6603423306560217 17288.1610259012340975 299.9677565060027860 - 380 301.1656898730700505 1505.0548721701993600 1189.9005648244351505 394.1143687921909304 7852.5601875000056680 7851.5816827598300733 17288.1568038764598896 299.9659906785156522 - 390 300.8379322662876802 1740.9151205755624687 1189.8851457594087151 393.6854554509390596 7852.5601875000238579 7852.0268864110385039 17288.1576751214088290 299.9741278188615752 - 400 300.8663790447546376 1564.9461156870302148 1189.8690133470408909 393.7226817503372445 7852.5601875000411383 7852.0043792319993372 17288.1562618294192362 299.9732593416579789 - 410 300.6263441860635908 1564.2840871092373618 1189.8566574093877080 393.4085650033033517 7852.5601874999892971 7852.3284491703725507 17288.1538590830532485 299.9792095875052951 - 420 300.5302259436974168 1438.1569922368764765 1189.8406936554465574 393.2827818158641549 7852.5601875000302243 7852.4696075433648730 17288.1532705147074012 299.9815165752025337 - 430 300.5877786105220935 1503.3641639033023694 1189.8251514530138593 393.3580969454444016 7852.5601874999802021 7852.4023373559457468 17288.1457732543858583 299.9798346272511935 - 440 300.7289160804472772 1689.2527029957295781 1189.8035410609209066 393.5427936314976591 7852.5601875000029395 7852.2436462415198548 17288.1501684339418716 299.9764596782897570 - 450 300.9487198282456575 1497.3668092174791582 1189.7808137689632986 393.8304353457919547 7852.5601874999938445 7851.9788323927432430 17288.1502690074921702 299.9710227473042323 - 460 300.9359942496024587 1625.1573864018491804 1189.7615359247627111 393.8137822755282400 7852.5601875000147629 7852.0165192783370003 17288.1520249786408385 299.9713565393226986 - 470 301.0000133856357252 1486.1561922844011860 1189.7439269526955741 393.8975596188205941 7852.5601874999656502 7851.9561324572268859 17288.1578065287103527 299.9697143418395626 - 480 300.8568627175957886 1535.6080526199095857 1189.7237810071801505 393.7102284019063063 7852.5601874999601932 7852.1697010727630186 17288.1638979818089865 299.9732503057674080 - 490 301.0608040775520067 1497.3221544489886128 1189.7062242497636362 393.9771121242308709 7852.5601874999974825 7851.9258988739011329 17288.1694227478947141 299.9682362511933320 - 500 301.0232592587148019 1517.5854528541199215 1189.6911287485861521 393.9279798589197981 7852.5601875000247674 7851.9823225510326665 17288.1616186585633841 299.9690333355835037 - 510 300.7038579923685120 1420.2615974401142012 1189.6747661513456933 393.5100018730125839 7852.5601874999674692 7852.4114869568047652 17288.1564424811294884 299.9768186576545759 - 520 300.5917863355052759 1537.4862082427132464 1189.6604754398756540 393.3633415734188361 7852.5601875000029395 7852.5789017095057716 17288.1629062228021212 299.9795694302102333 - 530 300.4751352158502868 1481.1071694751799441 1189.6453243069925065 393.2106884527691477 7852.5601874999811116 7852.7451655714066874 17288.1613658311471227 299.9823181268525900 - 540 300.5380123640739498 1547.3461372766389559 1189.6261485232855648 393.2929713568877332 7852.5601875000375003 7852.6850583598352387 17288.1643657400454686 299.9808112190538623 - 550 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299.9722547114341751 + 980 301.2982841679706780 1634.1208149125800446 1187.8768454876478700 394.2878856256065205 0.0000000000000000 15706.0463883383199573 17288.2111194515746320 299.9802110109068849 + 990 301.2573007350166563 1489.7316698898262075 1187.8432331161866387 394.2342534877078606 0.0000000000000000 15706.1441971863041545 17288.2216837901978579 299.9819468620868292 + 1000 301.3195135766228532 1562.6587211933931485 1187.8034267774903583 394.3156670604516307 0.0000000000000000 15706.0974511956701463 17288.2165450336106005 299.9807651637235040 +Loop time of 17.0881 on 1 procs for 1000 steps with 10125 atoms -Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5.056 ns/day, 4.747 hours/ns, 58.520 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.099 | 10.099 | 10.099 | 0.0 | 47.34 -Neigh | 10.145 | 10.145 | 10.145 | 0.0 | 47.56 -Comm | 0.49807 | 0.49807 | 0.49807 | 0.0 | 2.33 -Output | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.05 -Modify | 0.28296 | 0.28296 | 0.28296 | 0.0 | 1.33 -Other | | 0.295 | | | 1.38 +Pair | 8.0541 | 8.0541 | 8.0541 | 0.0 | 47.13 +Neigh | 8.1306 | 8.1306 | 8.1306 | 0.0 | 47.58 +Comm | 0.39415 | 0.39415 | 0.39415 | 0.0 | 2.31 +Output | 0.01103 | 0.01103 | 0.01103 | 0.0 | 0.06 +Modify | 0.24061 | 0.24061 | 0.24061 | 0.0 | 1.41 +Other | | 0.2576 | | | 1.51 Nlocal: 10125 ave 10125 max 10125 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -170,4 +174,4 @@ Total # of neighbors = 114682 Ave neighs/atom = 11.3266 Neighbor list builds = 1000 Dangerous builds not checked -Total wall time: 0:00:21 +Total wall time: 0:00:17 diff --git a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow index e65b5a14db..815c974741 100755 --- a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow +++ b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow @@ -37,7 +37,7 @@ timestep 0.001 pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 -pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00 +pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 fix 1 all shardlow fix 2 all nve diff --git a/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference b/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference index 067708154a..b80e033eb9 100644 --- a/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference +++ b/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference @@ -48,7 +48,7 @@ timestep 0.001 pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 -pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00 +pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00 fix 1 all shardlow fix 2 all nve @@ -69,39 +69,51 @@ dump_modify 2 sort id run 10 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 18 ghost atom cutoff = 18 - binsize = 9 -> bins = 8 8 5 -Memory usage per processor = 6.52436 Mbytes + binsize = 9, bins = 8 8 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair dpd/fdt/energy, perpetual + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair exp6/rx, perpetual, copy from (1) + pair build: copy + stencil: none + bin: none + (3) fix shardlow, perpetual, ssa + pair build: half/bin/newton/ssa + stencil: half/bin/3d/newton/ssa + bin: ssa +Memory usage per processor = 8.39564 Mbytes Step Temp Press Volume PotEng KinEng c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4] - 0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 3841.42393279 3841.42393279 0.00000000 7682.84786557 2065.00000000 - 1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 3841.42393279 3841.43150665 0.00000000 7682.85543943 2065.20275230 - 2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 3841.42393279 3841.10925763 0.00000000 7682.53319042 2065.32453473 - 3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 3841.42393279 3840.81572590 0.00000000 7682.23965869 2065.45336917 - 4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 3841.42393279 3840.30814872 0.00000000 7681.73208151 2065.52973333 - 5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 3841.42393279 3840.42386327 0.00000000 7681.84779605 2065.76011517 - 6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 3841.42393279 3840.39038920 0.00000000 7681.81432198 2065.95399323 - 7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 3841.42393279 3840.70880989 0.00000000 7682.13274267 2066.23407076 - 8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 3841.42393279 3840.71463817 0.00000000 7682.13857095 2066.43766287 - 9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 3841.42393279 3840.71482609 0.00000000 7682.13875887 2066.64001166 - 10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 3841.42393279 3841.25306673 0.00000000 7682.67699952 2066.97516855 -Loop time of 0.289778 on 1 procs for 10 steps with 864 atoms + 0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 0.00000000 7682.84786557 0.00000000 7682.84786557 2065.00000000 + 1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 0.00000000 7682.85543943 0.00000000 7682.85543943 2065.20275230 + 2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 0.00000000 7682.53319042 0.00000000 7682.53319042 2065.32453473 + 3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 0.00000000 7682.23965869 0.00000000 7682.23965869 2065.45336917 + 4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 0.00000000 7681.73208151 0.00000000 7681.73208151 2065.52973333 + 5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 -0.00000000 7681.84779605 0.00000000 7681.84779605 2065.76011517 + 6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 -0.00000000 7681.81432198 0.00000000 7681.81432198 2065.95399323 + 7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 -0.00000000 7682.13274267 0.00000000 7682.13274267 2066.23407076 + 8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 0.00000000 7682.13857095 0.00000000 7682.13857095 2066.43766287 + 9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 0.00000000 7682.13875887 0.00000000 7682.13875887 2066.64001166 + 10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 0.00000000 7682.67699952 0.00000000 7682.67699952 2066.97516855 +Loop time of 0.611304 on 1 procs for 10 steps with 864 atoms -Performance: 2.982 ns/day, 8.049 hours/ns, 34.509 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.413 ns/day, 16.981 hours/ns, 16.358 timesteps/s +98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 56.61 +Pair | 0.34177 | 0.34177 | 0.34177 | 0.0 | 55.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.23 -Output | 0.037718 | 0.037718 | 0.037718 | 0.0 | 13.02 -Modify | 0.087281 | 0.087281 | 0.087281 | 0.0 | 30.12 -Other | | 7.057e-05 | | | 0.02 +Comm | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.22 +Output | 0.083583 | 0.083583 | 0.083583 | 0.0 | 13.67 +Modify | 0.18451 | 0.18451 | 0.18451 | 0.0 | 30.18 +Other | | 0.0001087 | | | 0.02 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 559948067d..ce3b547435 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -936,32 +936,32 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double // Fuchslin-Like Exp-6 Scaling double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(exponentEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-exponentEpsilon); if(powfuch<1e-15) epsilon1 = 0.0; else epsilon1 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + powfuch = pow(nTotalOFA_old,-exponentEpsilon); if(powfuch<1e-15) epsilon1_old = 0.0; else epsilon1_old *= 1.0/powfuch; } else { - epsilon1 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon1_old *= pow(nTotalOFA_old,fuchslinEpsilon); + epsilon1 *= pow(nTotalOFA,exponentEpsilon); + epsilon1_old *= pow(nTotalOFA_old,exponentEpsilon); } - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); + if(exponentR < 0.0){ + powfuch = pow(nTotalOFA,-exponentR); if(powfuch<1e-15) rm1 = 0.0; else rm1 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinR); + powfuch = pow(nTotalOFA_old,-exponentR); if(powfuch<1e-15) rm1_old = 0.0; else rm1_old *= 1.0/powfuch; } else { - rm1 *= pow(nTotalOFA,fuchslinR); - rm1_old *= pow(nTotalOFA_old,fuchslinR); + rm1 *= pow(nTotalOFA,exponentR); + rm1_old *= pow(nTotalOFA_old,exponentR); } } @@ -990,32 +990,32 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double // Fuchslin-Like Exp-6 Scaling double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); + if(exponentEpsilon < 0.0){ + powfuch = pow(nTotalOFA,-exponentEpsilon); if(powfuch<1e-15) epsilon2 = 0.0; else epsilon2 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); + powfuch = pow(nTotalOFA_old,-exponentEpsilon); if(powfuch<1e-15) epsilon2_old = 0.0; else epsilon2_old *= 1.0/powfuch; } else { - epsilon2 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon2_old *= pow(nTotalOFA_old,fuchslinEpsilon); + epsilon2 *= pow(nTotalOFA,exponentEpsilon); + epsilon2_old *= pow(nTotalOFA_old,exponentEpsilon); } - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); + if(exponentR < 0.0){ + powfuch = pow(nTotalOFA,-exponentR); if(powfuch<1e-15) rm2 = 0.0; else rm2 *= 1.0/powfuch; - powfuch = pow(nTotalOFA_old,-fuchslinR); + powfuch = pow(nTotalOFA_old,-exponentR); if(powfuch<1e-15) rm2_old = 0.0; else rm2_old *= 1.0/powfuch; } else { - rm2 *= pow(nTotalOFA,fuchslinR); - rm2_old *= pow(nTotalOFA_old,fuchslinR); + rm2 *= pow(nTotalOFA,exponentR); + rm2_old *= pow(nTotalOFA_old,exponentR); } } diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp index 91ccc8475e..52b1930c1c 100644 --- a/src/USER-DPD/fix_eos_table_rx.cpp +++ b/src/USER-DPD/fix_eos_table_rx.cpp @@ -28,6 +28,12 @@ #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + using namespace LAMMPS_NS; using namespace FixConst; @@ -37,17 +43,18 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), ntables(0), tables(NULL), tables2(NULL), dHf(NULL), eosSpecies(NULL) { - if (narg != 8) error->all(FLERR,"Illegal fix eos/table/rx command"); + if (narg != 8 && narg != 10) error->all(FLERR,"Illegal fix eos/table/rx command"); restart_peratom = 1; nevery = 1; - bool rx_flag = false; + rx_flag = false; + nspecies = 1; for (int i = 0; i < modify->nfix; i++) - if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; - if (!rx_flag) error->all(FLERR,"FixEOStableRX requires a fix rx command."); - - nspecies = atom->nspecies_dpd; - if(nspecies==0) error->all(FLERR,"There are no rx species specified."); + if (strncmp(modify->fix[i]->style,"rx",2) == 0){ + rx_flag = true; + nspecies = atom->nspecies_dpd; + if(nspecies==0) error->all(FLERR,"There are no rx species specified."); + } if (strcmp(arg[3],"linear") == 0) tabstyle = LINEAR; else error->all(FLERR,"Unknown table style in fix eos/table/rx"); @@ -113,8 +120,25 @@ FixEOStableRX::FixEOStableRX(LAMMPS *lmp, int narg, char **arg) : ntables++; } - // Read the Formation Enthalpies - read_file(arg[7]); + // Read the Formation Enthalpies and Correction Coefficients + dHf = new double[nspecies]; + energyCorr = new double[nspecies]; + tempCorrCoeff = new double[nspecies]; + moleculeCorrCoeff= new double[nspecies]; + for (int ii=0; iime == 0) { ptr = fgets(&line[n],MAXLINE-n,fp); @@ -332,7 +358,7 @@ void FixEOStableRX::read_file(char *file) nwords = atom->count_words(line); } - if (nwords != params_per_line) + if (nwords != min_params_per_line && nwords != max_params_per_line) error->all(FLERR,"Incorrect format in eos table/rx potential file"); // words = ptrs to all words in line @@ -344,8 +370,14 @@ void FixEOStableRX::read_file(char *file) for (ispecies = 0; ispecies < nspecies; ispecies++) if (strcmp(words[0],&atom->dname[ispecies][0]) == 0) break; - if (ispecies < nspecies) + if (ispecies < nspecies){ dHf[ispecies] = atof(words[1]); + if(nwords > min_params_per_line+1){ + energyCorr[ispecies] = atof(words[2]); + tempCorrCoeff[ispecies] = atof(words[3]); + moleculeCorrCoeff[ispecies] = atof(words[4]); + } + } } delete [] words; @@ -547,27 +579,33 @@ void FixEOStableRX::param_extract(Table *tb, char *line) error->one(FLERR,"Invalid keyword in fix eos/table/rx parameters"); word = strtok(NULL," \t\n\r\f"); - while (word) { - for (ispecies = 0; ispecies < nspecies; ispecies++) - if (strcmp(word,&atom->dname[ispecies][0]) == 0){ - eosSpecies[ncolumn] = ispecies; - ncolumn++; - break; + if(rx_flag){ + while (word) { + for (ispecies = 0; ispecies < nspecies; ispecies++) + if (strcmp(word,&atom->dname[ispecies][0]) == 0){ + eosSpecies[ncolumn] = ispecies; + ncolumn++; + break; + } + if (ispecies == nspecies){ + printf("name=%s not found in species list\n",word); + error->one(FLERR,"Invalid keyword in fix eos/table/rx parameters"); } - if (ispecies == nspecies){ - printf("name=%s not found in species list\n",word); - error->one(FLERR,"Invalid keyword in fix eos/table/rx parameters"); + word = strtok(NULL," \t\n\r\f"); } - word = strtok(NULL," \t\n\r\f"); + + for (int icolumn = 0; icolumn < ncolumn; icolumn++) + if(eosSpecies[icolumn]==-1) + error->one(FLERR,"EOS data is missing from fix eos/table/rx tabe"); + if(ncolumn != nspecies){ + printf("ncolumns=%d nspecies=%d\n",ncolumn,nspecies); + error->one(FLERR,"The number of columns in fix eos/table/rx does not match the number of species"); + } + } else { + eosSpecies[0] = 0; + ncolumn++; } - for (int icolumn = 0; icolumn < ncolumn; icolumn++) - if(eosSpecies[icolumn]==-1) - error->one(FLERR,"EOS data is missing from fix eos/table/rx tabe"); - if(ncolumn != nspecies){ - printf("ncolumns=%d nspecies=%d\n",ncolumn,nspecies); - error->one(FLERR,"The number of columns in fix eos/table/rx does not match the number of species"); - } if (tb->ninput == 0) error->one(FLERR,"fix eos/table/rx parameters did not set N"); } @@ -655,11 +693,27 @@ double FixEOStableRX::splint(double *xa, double *ya, double *y2a, int n, double void FixEOStableRX::energy_lookup(int id, double thetai, double &ui) { - int itable; - double fraction, uTmp, nTotal; + int itable, nPG; + double fraction, uTmp, nMolecules, nTotal, nTotalPG; + double tolerance = 1.0e-10; ui = 0.0; nTotal = 0.0; + nTotalPG = 0.0; + nPG = 0; + + if(rx_flag){ + for(int ispecies=0;ispeciesdvector[ispecies][id]; + if(fabs(moleculeCorrCoeff[ispecies]) > tolerance){ + nPG++; + nTotalPG += atom->dvector[ispecies][id]; + } + } + } else { + nTotal = 1.0; + } + for(int ispecies=0;ispecieslo); @@ -671,9 +725,13 @@ void FixEOStableRX::energy_lookup(int id, double thetai, double &ui) uTmp = tb->e[itable] + fraction*tb->de[itable]; uTmp += dHf[ispecies]; - // mol fraction form: - ui += atom->dvector[ispecies][id]*uTmp; - nTotal += atom->dvector[ispecies][id]; + uTmp += tempCorrCoeff[ispecies]*thetai; // temperature correction + uTmp += energyCorr[ispecies]; // energy correction + if(nPG > 0) ui += moleculeCorrCoeff[ispecies]*nTotalPG/double(nPG); // molecule correction + + if(rx_flag) nMolecules = atom->dvector[ispecies][id]; + else nMolecules = 1.0; + ui += nMolecules*uTmp; } } ui = ui - double(nTotal+1.5)*force->boltz*thetai; @@ -692,6 +750,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai) double maxit = 100; double temp; double delta = 0.001; + double tolerance = 1.0e-10; // Store the current thetai in t1 t1 = MAX(thetai,tb->lo); @@ -715,7 +774,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai) // Apply the Secant Method for(it=0; itone(FLERR,"NaN detected in secant solver."); temp = t1; temp = MAX(temp,tb->lo); @@ -726,7 +785,7 @@ void FixEOStableRX::temperature_lookup(int id, double ui, double &thetai) break; } temp = t2 - f2*(t2-t1)/(f2-f1); - if(fabs(temp-t2) < 1e-6) break; + if(fabs(temp-t2) < tolerance) break; f1 = f2; t1 = t2; t2 = temp; diff --git a/src/USER-DPD/fix_eos_table_rx.h b/src/USER-DPD/fix_eos_table_rx.h index 078cf1e2e1..8c26d133a5 100644 --- a/src/USER-DPD/fix_eos_table_rx.h +++ b/src/USER-DPD/fix_eos_table_rx.h @@ -67,7 +67,7 @@ class FixEOStableRX : public Fix { void read_file(char *); - double *dHf; + double *dHf,*energyCorr,*tempCorrCoeff,*moleculeCorrCoeff; int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); @@ -76,6 +76,7 @@ class FixEOStableRX : public Fix { int *eosSpecies; int ncolumn; + bool rx_flag; }; } diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 0bd560b241..b7330ba1ef 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -45,6 +45,12 @@ enum{LUCY}; #define MAXLINE 1024 #define DELTA 4 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define SparseKinetics_enableIntegralReactions (true) #define SparseKinetics_invalidIndex (-1) @@ -693,7 +699,6 @@ void FixRX::pre_force(int vflag) int *mask = atom->mask; double *dpdTheta = atom->dpdTheta; int newton_pair = force->newton_pair; - int ii; double theta; if(localTempFlag){ @@ -996,9 +1001,9 @@ void FixRX::rk4(int id, double *rwork) // Store the solution back in atom->dvector. for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if(y[ispecies] < -1.0e-10) - error->one(FLERR,"Computed concentration in RK4 solver is < -1.0e-10"); - else if(y[ispecies] < 1e-15) + if(y[ispecies] < -MY_EPSILON) + error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); + else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } @@ -1515,7 +1520,7 @@ void FixRX::rkf45(int id, double *rwork) for (int ispecies = 0; ispecies < nspecies; ispecies++){ if(y[ispecies] < -1.0e-10) error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); - else if(y[ispecies] < 1e-20) + else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp index 202e0bf654..87a283179c 100644 --- a/src/USER-DPD/pair_exp6_rx.cpp +++ b/src/USER-DPD/pair_exp6_rx.cpp @@ -35,6 +35,12 @@ using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define oneFluidApproxParameter (-1) #define isOneFluidApprox(_site) ( (_site) == oneFluidApproxParameter ) @@ -47,17 +53,17 @@ using namespace MathSpecial; struct PairExp6ParamDataType { int n; - double *epsilon1, *alpha1, *rm1, *fraction1, - *epsilon2, *alpha2, *rm2, *fraction2, - *epsilonOld1, *alphaOld1, *rmOld1, *fractionOld1, - *epsilonOld2, *alphaOld2, *rmOld2, *fractionOld2; + double *epsilon1, *alpha1, *rm1, *mixWtSite1, + *epsilon2, *alpha2, *rm2, *mixWtSite2, + *epsilonOld1, *alphaOld1, *rmOld1, *mixWtSite1old, + *epsilonOld2, *alphaOld2, *rmOld2, *mixWtSite2old; // Default constructor -- nullify everything. PairExp6ParamDataType(void) - : n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), fraction1(NULL), - epsilon2(NULL), alpha2(NULL), rm2(NULL), fraction2(NULL), - epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), fractionOld1(NULL), - epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), fractionOld2(NULL) + : n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), mixWtSite1(NULL), + epsilon2(NULL), alpha2(NULL), rm2(NULL), mixWtSite2(NULL), + epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), mixWtSite1old(NULL), + epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), mixWtSite2old(NULL) {} }; @@ -71,6 +77,7 @@ PairExp6rx::PairExp6rx(LAMMPS *lmp) : Pair(lmp) nparams = maxparam = 0; params = NULL; mol2param = NULL; + fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ @@ -93,6 +100,11 @@ PairExp6rx::~PairExp6rx() memory->destroy(cutsq); memory->destroy(cut); } + if(scalingFlag == POLYNOMIAL){ + memory->destroy(coeffAlpha); + memory->destroy(coeffEps); + memory->destroy(coeffRm); + } } /* ---------------------------------------------------------------------- */ @@ -134,10 +146,10 @@ void PairExp6rx::compute(int eflag, int vflag) double epsilon2_j,alpha2_j,rm2_j; double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21; double evdwlEXP6_12, evdwlEXP6_21; - double fractionOld1_i, fractionOld1_j; - double fractionOld2_i, fractionOld2_j; - double fraction1_i, fraction1_j; - double fraction2_i, fraction2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; double *uCG = atom->uCG; double *uCGnew = atom->uCGnew; @@ -157,38 +169,38 @@ void PairExp6rx::compute(int eflag, int vflag) memory->create( PairExp6ParamData.epsilon1 , np_total, "PairExp6ParamData.epsilon1"); memory->create( PairExp6ParamData.alpha1 , np_total, "PairExp6ParamData.alpha1"); memory->create( PairExp6ParamData.rm1 , np_total, "PairExp6ParamData.rm1"); - memory->create( PairExp6ParamData.fraction1 , np_total, "PairExp6ParamData.fraction1"); + memory->create( PairExp6ParamData.mixWtSite1 , np_total, "PairExp6ParamData.mixWtSite1"); memory->create( PairExp6ParamData.epsilon2 , np_total, "PairExp6ParamData.epsilon2"); memory->create( PairExp6ParamData.alpha2 , np_total, "PairExp6ParamData.alpha2"); memory->create( PairExp6ParamData.rm2 , np_total, "PairExp6ParamData.rm2"); - memory->create( PairExp6ParamData.fraction2 , np_total, "PairExp6ParamData.fraction2"); + memory->create( PairExp6ParamData.mixWtSite2 , np_total, "PairExp6ParamData.mixWtSite2"); memory->create( PairExp6ParamData.epsilonOld1 , np_total, "PairExp6ParamData.epsilonOld1"); memory->create( PairExp6ParamData.alphaOld1 , np_total, "PairExp6ParamData.alphaOld1"); memory->create( PairExp6ParamData.rmOld1 , np_total, "PairExp6ParamData.rmOld1"); - memory->create( PairExp6ParamData.fractionOld1 , np_total, "PairExp6ParamData.fractionOld1"); + memory->create( PairExp6ParamData.mixWtSite1old , np_total, "PairExp6ParamData.mixWtSite1old"); memory->create( PairExp6ParamData.epsilonOld2 , np_total, "PairExp6ParamData.epsilonOld2"); memory->create( PairExp6ParamData.alphaOld2 , np_total, "PairExp6ParamData.alphaOld2"); memory->create( PairExp6ParamData.rmOld2 , np_total, "PairExp6ParamData.rmOld2"); - memory->create( PairExp6ParamData.fractionOld2 , np_total, "PairExp6ParamData.fractionOld2"); + memory->create( PairExp6ParamData.mixWtSite2old , np_total, "PairExp6ParamData.mixWtSite2old"); for (i = 0; i < np_total; ++i) { - getParamsEXP6 (i, PairExp6ParamData.epsilon1[i], + getMixingWeights (i, PairExp6ParamData.epsilon1[i], PairExp6ParamData.alpha1[i], PairExp6ParamData.rm1[i], - PairExp6ParamData.fraction1[i], + PairExp6ParamData.mixWtSite1[i], PairExp6ParamData.epsilon2[i], PairExp6ParamData.alpha2[i], PairExp6ParamData.rm2[i], - PairExp6ParamData.fraction2[i], + PairExp6ParamData.mixWtSite2[i], PairExp6ParamData.epsilonOld1[i], PairExp6ParamData.alphaOld1[i], PairExp6ParamData.rmOld1[i], - PairExp6ParamData.fractionOld1[i], + PairExp6ParamData.mixWtSite1old[i], PairExp6ParamData.epsilonOld2[i], PairExp6ParamData.alphaOld2[i], PairExp6ParamData.rmOld2[i], - PairExp6ParamData.fractionOld2[i]); + PairExp6ParamData.mixWtSite2old[i]); } } @@ -212,19 +224,19 @@ void PairExp6rx::compute(int eflag, int vflag) epsilon1_i = PairExp6ParamData.epsilon1[i]; alpha1_i = PairExp6ParamData.alpha1[i]; rm1_i = PairExp6ParamData.rm1[i]; - fraction1_i = PairExp6ParamData.fraction1[i]; + mixWtSite1_i = PairExp6ParamData.mixWtSite1[i]; epsilon2_i = PairExp6ParamData.epsilon2[i]; alpha2_i = PairExp6ParamData.alpha2[i]; rm2_i = PairExp6ParamData.rm2[i]; - fraction2_i = PairExp6ParamData.fraction2[i]; + mixWtSite2_i = PairExp6ParamData.mixWtSite2[i]; epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; alphaOld1_i = PairExp6ParamData.alphaOld1[i]; rmOld1_i = PairExp6ParamData.rmOld1[i]; - fractionOld1_i = PairExp6ParamData.fractionOld1[i]; + mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i]; epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; alphaOld2_i = PairExp6ParamData.alphaOld2[i]; rmOld2_i = PairExp6ParamData.rmOld2[i]; - fractionOld2_i = PairExp6ParamData.fractionOld2[i]; + mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; } for (jj = 0; jj < jnum; jj++) { @@ -259,19 +271,19 @@ void PairExp6rx::compute(int eflag, int vflag) epsilon1_j = PairExp6ParamData.epsilon1[j]; alpha1_j = PairExp6ParamData.alpha1[j]; rm1_j = PairExp6ParamData.rm1[j]; - fraction1_j = PairExp6ParamData.fraction1[j]; + mixWtSite1_j = PairExp6ParamData.mixWtSite1[j]; epsilon2_j = PairExp6ParamData.epsilon2[j]; alpha2_j = PairExp6ParamData.alpha2[j]; rm2_j = PairExp6ParamData.rm2[j]; - fraction2_j = PairExp6ParamData.fraction2[j]; + mixWtSite2_j = PairExp6ParamData.mixWtSite2[j]; epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; alphaOld1_j = PairExp6ParamData.alphaOld1[j]; rmOld1_j = PairExp6ParamData.rmOld1[j]; - fractionOld1_j = PairExp6ParamData.fractionOld1[j]; + mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j]; epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; alphaOld2_j = PairExp6ParamData.alphaOld2[j]; rmOld2_j = PairExp6ParamData.rmOld2[j]; - fractionOld2_j = PairExp6ParamData.fractionOld2[j]; + mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; } // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair @@ -372,9 +384,9 @@ void PairExp6rx::compute(int eflag, int vflag) } if (isite1 == isite2) - evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12; + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12; else - evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwlOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*evdwlOldEXP6_21; + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21; evdwlOld *= factor_lj; @@ -455,8 +467,8 @@ void PairExp6rx::compute(int eflag, int vflag) // // Apply Mixing Rule to get the overall force for the CG pair // - if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12; - else fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpairOldEXP6_12 + sqrt(fractionOld2_i*fractionOld1_j)*fpairOldEXP6_21; + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; f[i][0] += delx*fpair; f[i][1] += dely*fpair; @@ -467,8 +479,8 @@ void PairExp6rx::compute(int eflag, int vflag) f[j][2] -= delz*fpair; } - if (isite1 == isite2) evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12; - else evdwl = sqrt(fraction1_i*fraction2_j)*evdwlEXP6_12 + sqrt(fraction2_i*fraction1_j)*evdwlEXP6_21; + if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; evdwl *= factor_lj; uCGnew[i] += 0.5*evdwl; @@ -488,19 +500,19 @@ void PairExp6rx::compute(int eflag, int vflag) if (PairExp6ParamData.epsilon1 ) memory->destroy(PairExp6ParamData.epsilon1); if (PairExp6ParamData.alpha1 ) memory->destroy(PairExp6ParamData.alpha1); if (PairExp6ParamData.rm1 ) memory->destroy(PairExp6ParamData.rm1); - if (PairExp6ParamData.fraction1 ) memory->destroy(PairExp6ParamData.fraction1); + if (PairExp6ParamData.mixWtSite1 ) memory->destroy(PairExp6ParamData.mixWtSite1); if (PairExp6ParamData.epsilon2 ) memory->destroy(PairExp6ParamData.epsilon2); if (PairExp6ParamData.alpha2 ) memory->destroy(PairExp6ParamData.alpha2); if (PairExp6ParamData.rm2 ) memory->destroy(PairExp6ParamData.rm2); - if (PairExp6ParamData.fraction2 ) memory->destroy(PairExp6ParamData.fraction2); + if (PairExp6ParamData.mixWtSite2 ) memory->destroy(PairExp6ParamData.mixWtSite2); if (PairExp6ParamData.epsilonOld1 ) memory->destroy(PairExp6ParamData.epsilonOld1); if (PairExp6ParamData.alphaOld1 ) memory->destroy(PairExp6ParamData.alphaOld1); if (PairExp6ParamData.rmOld1 ) memory->destroy(PairExp6ParamData.rmOld1); - if (PairExp6ParamData.fractionOld1) memory->destroy(PairExp6ParamData.fractionOld1); + if (PairExp6ParamData.mixWtSite1old) memory->destroy(PairExp6ParamData.mixWtSite1old); if (PairExp6ParamData.epsilonOld2 ) memory->destroy(PairExp6ParamData.epsilonOld2); if (PairExp6ParamData.alphaOld2 ) memory->destroy(PairExp6ParamData.alphaOld2); if (PairExp6ParamData.rmOld2 ) memory->destroy(PairExp6ParamData.rmOld2); - if (PairExp6ParamData.fractionOld2) memory->destroy(PairExp6ParamData.fractionOld2); + if (PairExp6ParamData.mixWtSite2old) memory->destroy(PairExp6ParamData.mixWtSite2old); } } @@ -530,10 +542,20 @@ void PairExp6rx::allocate() void PairExp6rx::settings(int narg, char **arg) { - if (narg != 1) error->all(FLERR,"Illegal pair_style command"); + if (narg < 1) error->all(FLERR,"Illegal pair_style command"); cut_global = force->numeric(FLERR,arg[0]); + // optional keywords + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + if (allocated) { int i,j; for (i = 1; i <= atom->ntypes; i++) @@ -551,7 +573,7 @@ void PairExp6rx::settings(int narg, char **arg) void PairExp6rx::coeff(int narg, char **arg) { - if (narg < 7 || narg > 8) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg < 6 || narg > 9) error->all(FLERR,"Incorrect args for pair coefficients"); bool rx_flag = false; for (int i = 0; i < modify->nfix; i++) @@ -628,21 +650,36 @@ void PairExp6rx::coeff(int narg, char **arg) params[iparam].potentialType = exp6PotentialType; else error->all(FLERR,"params[].potential type unknown"); - - //printf("params[%d].name= %s ispecies= %d potential= %s potentialType= %d\n", iparam, params[iparam].name, params[iparam].ispecies, params[iparam].potential, params[iparam].potentialType); } } delete[] site1; delete[] site2; site1 = site2 = NULL; - fuchslinR = force->numeric(FLERR,arg[5]); - fuchslinEpsilon = force->numeric(FLERR,arg[6]); - setup(); double cut_one = cut_global; - if (narg == 8) cut_one = force->numeric(FLERR,arg[7]); + if (strcmp(arg[5],"exponent") == 0){ + scalingFlag = EXPONENT; + exponentR = force->numeric(FLERR,arg[6]); + exponentEpsilon = force->numeric(FLERR,arg[7]); + if (narg > 9) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg == 9) cut_one = force->numeric(FLERR,arg[8]); + } else if (strcmp(arg[5],"polynomial") == 0){ + scalingFlag = POLYNOMIAL; + memory->create(coeffAlpha,6,"pair:coeffAlpha"); + memory->create(coeffEps,6,"pair:coeffEps"); + memory->create(coeffRm,6,"pair:coeffRm"); + read_file2(arg[6]); + if (narg > 8) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg == 8) cut_one = force->numeric(FLERR,arg[7]); + } else if (strcmp(arg[5],"none") == 0){ + scalingFlag = NONE; + if (narg > 7) error->all(FLERR,"Incorrect args for pair coefficients"); + if (narg == 7) cut_one = force->numeric(FLERR,arg[6]); + } else { + error->all(FLERR,"Incorrect args for pair coefficients"); + } int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -784,6 +821,95 @@ void PairExp6rx::read_file(char *file) /* ---------------------------------------------------------------------- */ +void PairExp6rx::read_file2(char *file) +{ + int params_per_line = 7; + char **words = new char*[params_per_line+1]; + + // open file on proc 0 + + FILE *fp; + fp = NULL; + if (comm->me == 0) { + fp = fopen(file,"r"); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open polynomial file %s",file); + error->one(FLERR,str); + } + } + + // one set of params can span multiple lines + int n,nwords; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in polynomial file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + if (strcmp(words[0],"alpha") == 0){ + for (int ii=1; iidvector[ispecies][id]; - nTotal_old += atom->dvector[ispecies+nspecies][id]; + nTotalOld += atom->dvector[ispecies+nspecies][id]; iparam = mol2param[ispecies]; if (iparam < 0 || params[iparam].potentialType != exp6PotentialType ) continue; if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { if (isite1 == params[iparam].ispecies || isite2 == params[iparam].ispecies) continue; - nTotalOFA_old += atom->dvector[ispecies+nspecies][id]; - nTotalOFA += atom->dvector[ispecies][id]; + nMoleculesOFAold += atom->dvector[ispecies+nspecies][id]; + nMoleculesOFA += atom->dvector[ispecies][id]; } } - if(nTotal < 1e-8 || nTotal_old < 1e-8) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) - fractionOFA_old = nTotalOFA_old / nTotal_old; - fractionOFA = nTotalOFA / nTotal; + fractionOFAold = nMoleculesOFAold / nTotalOld; + fractionOFA = nMoleculesOFA / nTotal; for (int ispecies = 0; ispecies < nspecies; ispecies++) { iparam = mol2param[ispecies]; @@ -942,8 +1073,10 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm alpha1 = params[iparam].alpha; // Compute the mole fraction of Site1 - fraction1_old = atom->dvector[ispecies+nspecies][id]/nTotal_old; - fraction1 = atom->dvector[ispecies][id]/nTotal; + nMoleculesOld1 = atom->dvector[ispecies+nspecies][id]; + nMolecules1 = atom->dvector[ispecies][id]; + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } // If Site2 matches a pure species, then grab the parameters @@ -956,7 +1089,9 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm alpha2 = params[iparam].alpha; // Compute the mole fraction of Site2 - fraction2_old = atom->dvector[ispecies+nspecies][id]/nTotal_old; + nMoleculesOld2 = atom->dvector[ispecies+nspecies][id]; + nMolecules2 = atom->dvector[ispecies][id]; + fractionOld2 = atom->dvector[ispecies+nspecies][id]/nTotalOld; fraction2 = atom->dvector[ispecies][id]/nTotal; } @@ -966,8 +1101,10 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm rmi = params[iparam].rm; epsiloni = params[iparam].epsilon; alphai = params[iparam].alpha; - xMolei = atom->dvector[ispecies][id]/nTotalOFA; - xMolei_old = atom->dvector[ispecies+nspecies][id]/nTotalOFA_old; + if(nMoleculesOFAdvector[ispecies][id]/nMoleculesOFA; + if(nMoleculesOFAolddvector[ispecies+nspecies][id]/nMoleculesOFAold; for (int jspecies = 0; jspecies < nspecies; jspecies++) { jparam = mol2param[jspecies]; @@ -976,15 +1113,17 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm rmj = params[jparam].rm; epsilonj = params[jparam].epsilon; alphaj = params[jparam].alpha; - xMolej = atom->dvector[jspecies][id]/nTotalOFA; - xMolej_old = atom->dvector[jspecies+nspecies][id]/nTotalOFA_old; + if(nMoleculesOFAdvector[jspecies][id]/nMoleculesOFA; + if(nMoleculesOFAolddvector[jspecies+nspecies][id]/nMoleculesOFAold; rmij = (rmi+rmj)/2.0; rm3ij = rmij*rmij*rmij; epsilonij = sqrt(epsiloni*epsilonj); alphaij = sqrt(alphai*alphaj); - if(fractionOFA_old > 0.0){ + if(fractionOFAold > 0.0){ rm3_old += xMolei_old*xMolej_old*rm3ij; epsilon_old += xMolei_old*xMolej_old*rm3ij*epsilonij; alpha_old += xMolei_old*xMolej_old*rm3ij*epsilonij*alphaij; @@ -1000,7 +1139,7 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm if (isOneFluidApprox(isite1)){ rm1 = cbrt(rm3); - if(rm1 < 1e-16) { + if(rm1 < MY_EPSILON) { rm1 = 0.0; epsilon1 = 0.0; alpha1 = 0.0; @@ -1008,11 +1147,11 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon1 = epsilon / rm3; alpha1 = alpha / epsilon1 / rm3; } - + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); fraction1 = fractionOFA; rm1_old = cbrt(rm3_old); - if(rm1_old < 1e-16) { + if(rm1_old < MY_EPSILON) { rm1_old = 0.0; epsilon1_old = 0.0; alpha1_old = 0.0; @@ -1020,42 +1159,21 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon1_old = epsilon_old / rm3_old; alpha1_old = alpha_old / epsilon1_old / rm3_old; } - fraction1_old = fractionOFA_old; + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + fractionOld1 = fractionOFAold; - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon1 = 0.0; - else epsilon1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon1_old = 0.0; - else epsilon1_old *= 1.0/powfuch; - - } else { - epsilon1 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon1_old *= pow(nTotalOFA_old,fuchslinEpsilon); - } - - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); - if(powfuch<1e-15) rm1 = 0.0; - else rm1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinR); - if(powfuch<1e-15) rm1_old = 0.0; - else rm1_old *= 1.0/powfuch; - - } else { - rm1 *= pow(nTotalOFA,fuchslinR); - rm1_old *= pow(nTotalOFA_old,fuchslinR); + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon1,rm1); + exponentScaling(nMoleculesOFAold,epsilon1_old,rm1_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha1,epsilon1,rm1); + polynomialScaling(nMoleculesOFAold,alpha1_old,epsilon1_old,rm1_old); } } if (isOneFluidApprox(isite2)){ rm2 = cbrt(rm3); - if(rm2 < 1e-16) { + if(rm2 < MY_EPSILON) { rm2 = 0.0; epsilon2 = 0.0; alpha2 = 0.0; @@ -1063,10 +1181,11 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon2 = epsilon / rm3; alpha2 = alpha / epsilon2 / rm3; } + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); fraction2 = fractionOFA; rm2_old = cbrt(rm3_old); - if(rm2_old < 1e-16) { + if(rm2_old < MY_EPSILON) { rm2_old = 0.0; epsilon2_old = 0.0; alpha2_old = 0.0; @@ -1074,64 +1193,96 @@ void PairExp6rx::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm epsilon2_old = epsilon_old / rm3_old; alpha2_old = alpha_old / epsilon2_old / rm3_old; } - fraction2_old = fractionOFA_old; + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + fractionOld2 = fractionOFAold; - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(fuchslinEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon2 = 0.0; - else epsilon2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinEpsilon); - if(powfuch<1e-15) epsilon2_old = 0.0; - else epsilon2_old *= 1.0/powfuch; - - } else { - epsilon2 *= pow(nTotalOFA,fuchslinEpsilon); - epsilon2_old *= pow(nTotalOFA_old,fuchslinEpsilon); - } - - if(fuchslinR < 0.0){ - powfuch = pow(nTotalOFA,-fuchslinR); - if(powfuch<1e-15) rm2 = 0.0; - else rm2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-fuchslinR); - if(powfuch<1e-15) rm2_old = 0.0; - else rm2_old *= 1.0/powfuch; - - } else { - rm2 *= pow(nTotalOFA,fuchslinR); - rm2_old *= pow(nTotalOFA_old,fuchslinR); + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon2,rm2); + exponentScaling(nMoleculesOFAold,epsilon2_old,rm2_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha2,epsilon2,rm2); + polynomialScaling(nMoleculesOFAold,alpha2_old,epsilon2_old,rm2_old); } } // Check that no fractions are less than zero - if(fraction1 < 0.0){ - if(fraction1 < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fraction1 < 0.0 || nMolecules1 < 0.0){ + if(fraction1 < -MY_EPSILON || nMolecules1 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } + nMolecules1 = 0.0; fraction1 = 0.0; } - if(fraction2 < 0.0){ - if(fraction2 < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fraction2 < 0.0 || nMolecules2 < 0.0){ + if(fraction2 < -MY_EPSILON || nMolecules2 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } + nMolecules2 = 0.0; fraction2 = 0.0; } - if(fraction1_old < 0.0){ - if(fraction1_old < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fractionOld1 < 0.0 || nMoleculesOld1 < 0.0){ + if(fractionOld1 < -MY_EPSILON || nMoleculesOld1 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } - fraction1_old = 0.0; + nMoleculesOld1 = 0.0; + fractionOld1 = 0.0; } - if(fraction2_old < 0.0){ - if(fraction2_old < -1.0e-10){ - error->all(FLERR,"Computed fraction less than -1.0e-10"); + if(fractionOld2 < 0.0 || nMoleculesOld2 < 0.0){ + if(fractionOld2 < -MY_EPSILON || nMoleculesOld2 < -MY_EPSILON){ + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); } - fraction2_old = 0.0; + nMoleculesOld2 = 0.0; + fractionOld2 = 0.0; } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairExp6rx::exponentScaling(double phi, double &epsilon, double &rm) const +{ + double powfuch; + + if(exponentEpsilon < 0.0){ + powfuch = pow(phi,-exponentEpsilon); + if(powfuchnghost; int newton_pair = force->newton_pair; - double fractionOld1_i,fractionOld1_j; - double fractionOld2_i,fractionOld2_j; - double fraction1_i; + double mixWtSite1old_i,mixWtSite1old_j; + double mixWtSite2old_i,mixWtSite2old_j; + double mixWtSite1_i; double *uCG = atom->uCG; double *uCGnew = atom->uCGnew; @@ -126,20 +133,20 @@ void PairMultiLucyRX::compute(int eflag, int vflag) int jtable; double *rho = atom->rho; - double *fractionOld1 = NULL; - double *fractionOld2 = NULL; - double *fraction1 = NULL; - double *fraction2 = NULL; + double *mixWtSite1old = NULL; + double *mixWtSite2old = NULL; + double *mixWtSite1 = NULL; + double *mixWtSite2 = NULL; { const int ntotal = nlocal + nghost; - memory->create(fractionOld1, ntotal, "PairMultiLucyRX::fractionOld1"); - memory->create(fractionOld2, ntotal, "PairMultiLucyRX::fractionOld2"); - memory->create(fraction1, ntotal, "PairMultiLucyRX::fraction1"); - memory->create(fraction2, ntotal, "PairMultiLucyRX::fraction2"); + memory->create(mixWtSite1old, ntotal, "PairMultiLucyRX::mixWtSite1old"); + memory->create(mixWtSite2old, ntotal, "PairMultiLucyRX::mixWtSite2old"); + memory->create(mixWtSite1, ntotal, "PairMultiLucyRX::mixWtSite1"); + memory->create(mixWtSite2, ntotal, "PairMultiLucyRX::mixWtSite2"); for (int i = 0; i < ntotal; ++i) - getParams(i, fractionOld1[i], fractionOld2[i], fraction1[i], fraction2[i]); + getMixingWeights(i, mixWtSite1old[i], mixWtSite2old[i], mixWtSite1[i], mixWtSite2[i]); } inum = list->inum; @@ -164,9 +171,9 @@ void PairMultiLucyRX::compute(int eflag, int vflag) double fy_i = 0.0; double fz_i = 0.0; - fractionOld1_i = fractionOld1[i]; - fractionOld2_i = fractionOld2[i]; - fraction1_i = fraction1[i]; + mixWtSite1old_i = mixWtSite1old[i]; + mixWtSite2old_i = mixWtSite2old[i]; + mixWtSite1_i = mixWtSite1[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -181,8 +188,8 @@ void PairMultiLucyRX::compute(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { fpair = 0.0; - fractionOld1_j = fractionOld1[j]; - fractionOld2_j = fractionOld2[j]; + mixWtSite1old_j = mixWtSite1old[j]; + mixWtSite2old_j = mixWtSite2old[j]; tb = &tables[tabindex[itype][jtype]]; if (rho[i]*rho[i] < tb->innersq || rho[j]*rho[j] < tb->innersq){ @@ -237,8 +244,8 @@ void PairMultiLucyRX::compute(int eflag, int vflag) } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); - if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; - else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpair; + else fpair = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + sqrt(mixWtSite2old_i*mixWtSite1old_j))*fpair; fx_i += delx*fpair; fy_i += dely*fpair; @@ -270,8 +277,8 @@ void PairMultiLucyRX::compute(int eflag, int vflag) } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); evdwl *=(pi*cutsq[itype][itype]*cutsq[itype][itype])/84.0; - evdwlOld = fractionOld1_i*evdwl; - evdwl = fraction1_i*evdwl; + evdwlOld = mixWtSite1old_i*evdwl; + evdwl = mixWtSite1_i*evdwl; uCG[i] += evdwlOld; uCGnew[i] += evdwl; @@ -283,10 +290,10 @@ void PairMultiLucyRX::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); - memory->destroy(fractionOld1); - memory->destroy(fractionOld2); - memory->destroy(fraction1); - memory->destroy(fraction2); + memory->destroy(mixWtSite1old); + memory->destroy(mixWtSite2old); + memory->destroy(mixWtSite1); + memory->destroy(mixWtSite2); } /* ---------------------------------------------------------------------- @@ -313,7 +320,7 @@ void PairMultiLucyRX::allocate() void PairMultiLucyRX::settings(int narg, char **arg) { - if (narg != 2) error->all(FLERR,"Illegal pair_style command"); + if (narg < 2) error->all(FLERR,"Illegal pair_style command"); // new settings @@ -324,6 +331,16 @@ void PairMultiLucyRX::settings(int narg, char **arg) tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + // optional keywords + + int iarg = 2; + while (iarg < narg) { + if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + // delete old tables, since cannot just change settings for (int m = 0; m < ntables; m++) free_table(&tables[m]); @@ -930,9 +947,14 @@ void PairMultiLucyRX::computeLocalDensity() /* ---------------------------------------------------------------------- */ -void PairMultiLucyRX::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) +void PairMultiLucyRX::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) { - double fractionOld, fraction; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; double nTotal, nTotalOld; nTotal = 0.0; @@ -943,32 +965,56 @@ void PairMultiLucyRX::getParams(int id, double &fractionOld1, double &fractionOl } if (isOneFluid(isite1) == false){ - fractionOld1 = atom->dvector[isite1+nspecies][id]/nTotalOld; - fraction1 = atom->dvector[isite1][id]/nTotal; + nMoleculesOld1 = atom->dvector[isite1+nspecies][id]; + nMolecules1 = atom->dvector[isite1][id]; + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } if (isOneFluid(isite2) == false){ - fractionOld2 = atom->dvector[isite2+nspecies][id]/nTotalOld; - fraction2 = atom->dvector[isite2][id]/nTotal; + nMoleculesOld2 = atom->dvector[isite2+nspecies][id]; + nMolecules2 = atom->dvector[isite2][id]; + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; } if (isOneFluid(isite1) || isOneFluid(isite2)){ - fractionOld = 0.0; - fraction = 0.0; + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ if (isite1 == ispecies || isite2 == ispecies) continue; - fractionOld += atom->dvector[ispecies+nspecies][id] / nTotalOld; - fraction += atom->dvector[ispecies][id] / nTotal; + nMoleculesOFAold += atom->dvector[ispecies+nspecies][id]; + nMoleculesOFA += atom->dvector[ispecies][id]; + fractionOFAold += atom->dvector[ispecies+nspecies][id] / nTotalOld; + fractionOFA += atom->dvector[ispecies][id] / nTotal; } if (isOneFluid(isite1)){ - fractionOld1 = fractionOld; - fraction1 = fraction; + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; } if (isOneFluid(isite2)){ - fractionOld2 = fractionOld; - fraction2 = fraction; + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; } } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DPD/pair_multi_lucy_rx.h b/src/USER-DPD/pair_multi_lucy_rx.h index 0562739c50..5975bd6ccd 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.h +++ b/src/USER-DPD/pair_multi_lucy_rx.h @@ -78,7 +78,8 @@ class PairMultiLucyRX : public Pair { int nspecies; char *site1, *site2; int isite1, isite2; - void getParams(int, double &, double &, double &, double &); + void getMixingWeights(int, double &, double &, double &, double &); + bool fractionalWeighting; }; diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 463e1838c6..e3cacc6155 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -35,6 +35,12 @@ enum{NONE,RLINEAR,RSQ,BMP}; #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define OneFluidValue (-1) #define isOneFluid(_site_) ( (_site_) == OneFluidValue ) @@ -44,6 +50,7 @@ PairTableRX::PairTableRX(LAMMPS *lmp) : Pair(lmp) { ntables = 0; tables = NULL; + fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ @@ -84,21 +91,6 @@ void PairTableRX::compute(int eflag, int vflag) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - double *fractionOld1, *fractionOld2; - double *fraction1, *fraction2; - - { - const int ntotal = atom->nlocal + atom->nghost; - - memory->create(fractionOld1, ntotal, "PairTableRx::compute::fractionOld1"); - memory->create(fractionOld2, ntotal, "PairTableRx::compute::fractionOld2"); - memory->create(fraction1, ntotal, "PairTableRx::compute::fraction1"); - memory->create(fraction2, ntotal, "PairTableRx::compute::fraction2"); - - for (int i = 0; i < ntotal; ++i) - getParams(i, fractionOld1[i], fractionOld2[i], fraction1[i], fraction2[i]); - } - double **x = atom->x; double **f = atom->f; int *type = atom->type; @@ -106,13 +98,29 @@ void PairTableRX::compute(int eflag, int vflag) double *special_lj = force->special_lj; int newton_pair = force->newton_pair; - double fractionOld1_i, fractionOld1_j; - double fractionOld2_i, fractionOld2_j; - double fraction1_i, fraction1_j; - double fraction2_i, fraction2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; double *uCG = atom->uCG; double *uCGnew = atom->uCGnew; + double *mixWtSite1old = NULL; + double *mixWtSite2old = NULL; + double *mixWtSite1 = NULL; + double *mixWtSite2 = NULL; + + { + const int ntotal = atom->nlocal + atom->nghost; + memory->create(mixWtSite1old, ntotal, "PairTableRx::compute::mixWtSite1old"); + memory->create(mixWtSite2old, ntotal, "PairTableRx::compute::mixWtSite2old"); + memory->create(mixWtSite1, ntotal, "PairTableRx::compute::mixWtSite1"); + memory->create(mixWtSite2, ntotal, "PairTableRx::compute::mixWtSite2"); + + for (int i = 0; i < ntotal; ++i) + getMixingWeights(i, mixWtSite1old[i], mixWtSite2old[i], mixWtSite1[i], mixWtSite2[i]); + } + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -132,10 +140,10 @@ void PairTableRX::compute(int eflag, int vflag) double uCGnew_i = 0.0; double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; - fractionOld1_i = fractionOld1[i]; - fractionOld2_i = fractionOld2[i]; - fraction1_i = fraction1[i]; - fraction2_i = fraction2[i]; + mixWtSite1old_i = mixWtSite1old[i]; + mixWtSite2old_i = mixWtSite2old[i]; + mixWtSite1_i = mixWtSite1[i]; + mixWtSite2_i = mixWtSite2[i]; for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -149,10 +157,10 @@ void PairTableRX::compute(int eflag, int vflag) jtype = type[j]; if (rsq < cutsq[itype][jtype]) { - fractionOld1_j = fractionOld1[j]; - fractionOld2_j = fractionOld2[j]; - fraction1_j = fraction1[j]; - fraction2_j = fraction2[j]; + mixWtSite1old_j = mixWtSite1old[j]; + mixWtSite2old_j = mixWtSite2old[j]; + mixWtSite1_j = mixWtSite1[j]; + mixWtSite2_j = mixWtSite2[j]; tb = &tables[tabindex[itype][jtype]]; if (rsq < tb->innersq) @@ -188,8 +196,8 @@ void PairTableRX::compute(int eflag, int vflag) value = tb->f[itable] + fraction*tb->df[itable]; fpair = factor_lj * value; } - if (isite1 == isite2) fpair = sqrt(fractionOld1_i*fractionOld2_j)*fpair; - else fpair = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*fpair; + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpair; + else fpair = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + sqrt(mixWtSite2old_i*mixWtSite1old_j))*fpair; fx_i += delx*fpair; fy_i += dely*fpair; @@ -210,11 +218,11 @@ void PairTableRX::compute(int eflag, int vflag) ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; if (isite1 == isite2){ - evdwlOld = sqrt(fractionOld1_i*fractionOld2_j)*evdwl; - evdwl = sqrt(fraction1_i*fraction2_j)*evdwl; + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; } else { - evdwlOld = (sqrt(fractionOld1_i*fractionOld2_j) + sqrt(fractionOld2_i*fractionOld1_j))*evdwl; - evdwl = (sqrt(fraction1_i*fraction2_j) + sqrt(fraction2_i*fraction1_j))*evdwl; + evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; + evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; } evdwlOld *= factor_lj; evdwl *= factor_lj; @@ -240,10 +248,10 @@ void PairTableRX::compute(int eflag, int vflag) } if (vflag_fdotr) virial_fdotr_compute(); - memory->destroy(fractionOld1); - memory->destroy(fractionOld2); - memory->destroy(fraction1); - memory->destroy(fraction2); + memory->destroy(mixWtSite1old); + memory->destroy(mixWtSite2old); + memory->destroy(mixWtSite1); + memory->destroy(mixWtSite2); } /* ---------------------------------------------------------------------- @@ -293,6 +301,8 @@ void PairTableRX::settings(int narg, char **arg) else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; + else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; else error->all(FLERR,"Illegal pair_style command"); iarg++; } @@ -1061,17 +1071,17 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, int tlm1 = tablength - 1; Table *tb = &tables[tabindex[itype][jtype]]; - double fraction1_i, fraction1_j; - double fraction2_i, fraction2_j; - double fractionOld1_i, fractionOld1_j; - double fractionOld2_i, fractionOld2_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; fraction = 0.0; a = 0.0; b = 0.0; - getParams(i,fractionOld1_i,fractionOld2_i,fraction1_i,fraction2_i); - getParams(j,fractionOld1_j,fractionOld2_j,fraction1_j,fraction2_j); + getMixingWeights(i,mixWtSite1old_i,mixWtSite2old_i,mixWtSite1_i,mixWtSite2_i); + getMixingWeights(j,mixWtSite1old_j,mixWtSite2old_j,mixWtSite1_j,mixWtSite2_j); if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); @@ -1104,8 +1114,8 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, fforce = factor_lj * value; } - if (isite1 == isite2) fforce = sqrt(fraction1_i*fraction2_j)*fforce; - else fforce = (sqrt(fraction1_i*fraction2_j) + sqrt(fraction2_i*fraction1_j))*fforce; + if (isite1 == isite2) fforce = sqrt(mixWtSite1_i*mixWtSite2_j)*fforce; + else fforce = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*fforce; if (tabstyle == LOOKUP) phi = tb->e[itable]; @@ -1115,8 +1125,8 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, phi = a * tb->e[itable] + b * tb->e[itable+1] + ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; - if (isite1 == isite2) phi = sqrt(fraction1_i*fraction2_j)*phi; - else phi = (sqrt(fraction1_i*fraction2_j) + sqrt(fraction2_i*fraction1_j))*phi; + if (isite1 == isite2) phi = sqrt(mixWtSite1_i*mixWtSite2_j)*phi; + else phi = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*phi; return factor_lj*phi; } @@ -1143,46 +1153,74 @@ void *PairTableRX::extract(const char *str, int &dim) /* ---------------------------------------------------------------------- */ -void PairTableRX::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) +void PairTableRX::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) { - double nTotal = 0.0; - double nTotalOld = 0.0; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; for (int ispecies = 0; ispecies < nspecies; ++ispecies){ nTotal += atom->dvector[ispecies][id]; nTotalOld += atom->dvector[ispecies+nspecies][id]; } - if(nTotal < 1e-8 || nTotalOld < 1e-8) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); if (isOneFluid(isite1) == false){ - fractionOld1 = atom->dvector[isite1+nspecies][id]/nTotalOld; - fraction1 = atom->dvector[isite1][id]/nTotal; + nMoleculesOld1 = atom->dvector[isite1+nspecies][id]; + nMolecules1 = atom->dvector[isite1][id]; + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } if (isOneFluid(isite2) == false){ - fractionOld2 = atom->dvector[isite2+nspecies][id]/nTotalOld; - fraction2 = atom->dvector[isite2][id]/nTotal; + nMoleculesOld2 = atom->dvector[isite2+nspecies][id]; + nMolecules2 = atom->dvector[isite2][id]; + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; } if (isOneFluid(isite1) || isOneFluid(isite2)){ - double fractionOld = 0.0; - double fraction = 0.0; + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ if (isite1 == ispecies || isite2 == ispecies) continue; - - fractionOld += atom->dvector[ispecies+nspecies][id]/nTotalOld; - fraction += atom->dvector[ispecies][id]/nTotal; + nMoleculesOFAold += atom->dvector[ispecies+nspecies][id]; + nMoleculesOFA += atom->dvector[ispecies][id]; + fractionOFAold += atom->dvector[ispecies+nspecies][id]/nTotalOld; + fractionOFA += atom->dvector[ispecies][id]/nTotal; } - if(isOneFluid(isite1)){ - fractionOld1 = fractionOld; - fraction1 = fraction; + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; } - if(isOneFluid(isite2)){ - fractionOld2 = fractionOld; - fraction2 = fraction; + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; } } -} + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index f04ebced20..c6afe6a8d5 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -72,7 +72,8 @@ class PairTableRX : public Pair { int nspecies; char *site1, *site2; int isite1, isite2; - void getParams(int, double &, double &, double &, double &); + void getMixingWeights(int, double &, double &, double &, double &); + bool fractionalWeighting; }; @@ -163,7 +164,7 @@ When using pair style table with a long-range KSpace solver, the cutoffs for all atom type pairs must all be the same, since the long-range solver starts at that cutoff. -E: The number of molecules in CG particle is less than 1e-8 +E: The number of molecules in CG particle is less than 10*DBL_EPSILON Self-explanatory. Check the species concentrations have been properly set and check the reaction kinetic solver parameters in fix rx to more for From 2af10cb8da9b8bbac64cead53eb7cae57088ed7c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 3 Jan 2017 10:09:44 -0700 Subject: [PATCH 034/439] Updating fix_eos_table_rx_kokkos to USER-DPD changes --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 64 ++++++++++++++++++++++---- src/KOKKOS/fix_eos_table_rx_kokkos.h | 4 +- 2 files changed, 58 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index c47923680c..aff2cdfa2d 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -29,6 +29,13 @@ #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + + using namespace LAMMPS_NS; using namespace FixConst; @@ -51,11 +58,31 @@ FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char k_warning_flag = DAT::tdual_int_scalar("fix:warning_flag"); k_dHf = DAT::tdual_float_1d("fix:dHf",nspecies); - for (int n = 0; n < nspecies; n++) + k_energyCorr = DAT::tdual_float_1d("fix:energyCorr",nspecies); + k_tempCorrCoeff = DAT::tdual_float_1d("fix:tempCorrCoeff",nspecies); + k_moleculeCorrCoeff = DAT::tdual_float_1d("fix:moleculeCorrCoeff",nspecies); + for (int n = 0; n < nspecies; n++) { k_dHf.h_view(n) = dHf[n]; + k_energyCorr.h_view(n) = energyCorr[n]; + k_tempCorrCoeff.h_view(n) = tempCorrCoeff[n]; + k_moleculeCorrCoeff.h_view(n) = moleculeCorrCoeff[n]; + } + k_dHf.modify(); k_dHf.sync(); d_dHf = k_dHf.view(); + + k_energyCorr.modify(); + k_energyCorr.sync(); + d_energyCorr = k_energyCorr.view(); + + k_tempCorrCoeff.modify(); + k_tempCorrCoeff.sync(); + d_tempCorrCoeff = k_tempCorrCoeff.view(); + + k_moleculeCorrCoeff.modify(); + k_moleculeCorrCoeff.sync(); + d_moleculeCorrCoeff = k_moleculeCorrCoeff.view(); } /* ---------------------------------------------------------------------- */ @@ -268,11 +295,27 @@ template KOKKOS_INLINE_FUNCTION void FixEOStableRXKokkos::energy_lookup(int id, double thetai, double &ui) const { - int itable; - double fraction, uTmp, nTotal; + int itable, nPG; + double fraction, uTmp, nMolecules, nTotal, nTotalPG; + double tolerance = 1.0e-10; ui = 0.0; nTotal = 0.0; + nTotalPG = 0.0; + nPG = 0; + + if (rx_flag) { + for (int ispecies = 0; ispecies < nspecies; ispecies++ ) { + nTotal += dvector(ispecies,id); + if (fabs(d_moleculeCorrCoeff[ispecies]) > tolerance) { + nPG++; + nTotalPG += dvector(ispecies,id); + } + } + } else { + nTotal = 1.0; + } + for(int ispecies=0;ispecieslo); @@ -289,9 +332,13 @@ void FixEOStableRXKokkos::energy_lookup(int id, double thetai, doubl uTmp = d_table_const.e(ispecies,itable) + fraction*d_table_const.de(ispecies,itable); uTmp += d_dHf[ispecies]; - // mol fraction form: - ui += dvector(ispecies,id)*uTmp; - nTotal += dvector(ispecies,id); + uTmp += d_tempCorrCoeff[ispecies]*thetai; // temperature correction + uTmp += d_energyCorr[ispecies]; // energy correction + if (nPG > 0) ui += d_moleculeCorrCoeff[ispecies]*nTotalPG/double(nPG); // molecule correction + + if (rx_flag) nMolecules = dvector(ispecies,id); + else nMolecules = 1.0; + ui += nMolecules*uTmp; } } ui = ui - double(nTotal+1.5)*boltz*thetai; @@ -312,6 +359,7 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub double maxit = 100; double temp; double delta = 0.001; + double tolerance = 1.0e-10; int lo = d_table_const.lo(0); int hi = d_table_const.hi(0); @@ -337,7 +385,7 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub // Apply the Secant Method for(it=0; it::temperature_lookup(int id, double ui, doub break; } temp = t2 - f2*(t2-t1)/(f2-f1); - if(fabs(temp-t2) < 1e-6) break; + if(fabs(temp-t2) < tolerance) break; f1 = f2; t1 = t2; t2 = temp; diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.h b/src/KOKKOS/fix_eos_table_rx_kokkos.h index d4a5094ae0..91d73f1036 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.h +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.h @@ -112,8 +112,8 @@ class FixEOStableRXKokkos : public FixEOStableRX { int update_table; void create_kokkos_tables(); - DAT::tdual_float_1d k_dHf; - typename AT::t_float_1d d_dHf; + DAT::tdual_float_1d k_dHf,k_energyCorr,k_tempCorrCoeff,k_moleculeCorrCoeff; + typename AT::t_float_1d d_dHf,d_energyCorr,d_tempCorrCoeff,d_moleculeCorrCoeff; typename AT::t_int_1d mask; typename AT::t_efloat_1d uCond,uMech,uChem,uCG,uCGnew,rho,dpdTheta,duChem; From f220b07625b7089b981fcaeff999bae3712b6a3a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 3 Jan 2017 10:36:55 -0700 Subject: [PATCH 035/439] Updating pair_exp6_rx_kokkos to USER-DPD changes --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 306 +++++++++++++++++------------ src/KOKKOS/pair_exp6_rx_kokkos.h | 30 ++- src/USER-DPD/pair_exp6_rx.h | 2 +- 3 files changed, 201 insertions(+), 137 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index ce3b547435..3ce6b78e57 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -41,6 +41,12 @@ using namespace MathSpecial; #define MAXLINE 1024 #define DELTA 4 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define oneFluidApproxParameter (-1) #define isOneFluidApprox(_site) ( (_site) == oneFluidApproxParameter ) @@ -165,29 +171,29 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); - PairExp6ParamData.fraction1 = typename AT::t_float_1d("PairExp6ParamData.fraction1" ,np_total); + PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); - PairExp6ParamData.fraction2 = typename AT::t_float_1d("PairExp6ParamData.fraction2" ,np_total); + PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); - PairExp6ParamData.fractionOld1 = typename AT::t_float_1d("PairExp6ParamData.fractionOld1",np_total); + PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); - PairExp6ParamData.fractionOld2 = typename AT::t_float_1d("PairExp6ParamData.fractionOld2",np_total); + PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); } k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view() == 1) - error->all(FLERR,"The number of molecules in CG particle is less than 1e-8."); + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); else if (k_error_flag.h_view() == 2) - error->all(FLERR,"Computed fraction less than -1.0e-10"); + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -249,23 +255,23 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) template KOKKOS_INLINE_FUNCTION -void PairExp6rxKokkos::operator()(TagPairExp6rxgetParamsEXP6, const int &i) const { - getParamsEXP6 (i, PairExp6ParamData.epsilon1[i], +void PairExp6rxKokkos::operator()(TagPairExp6rxgetMixingWeights, const int &i) const { + getMixingWeights (i, PairExp6ParamData.epsilon1[i], PairExp6ParamData.alpha1[i], PairExp6ParamData.rm1[i], - PairExp6ParamData.fraction1[i], + PairExp6ParamData.mixWtSite1[i], PairExp6ParamData.epsilon2[i], PairExp6ParamData.alpha2[i], PairExp6ParamData.rm2[i], - PairExp6ParamData.fraction2[i], + PairExp6ParamData.mixWtSite2[i], PairExp6ParamData.epsilonOld1[i], PairExp6ParamData.alphaOld1[i], PairExp6ParamData.rmOld1[i], - PairExp6ParamData.fractionOld1[i], + PairExp6ParamData.mixWtSite1old[i], PairExp6ParamData.epsilonOld2[i], PairExp6ParamData.alphaOld2[i], PairExp6ParamData.rmOld2[i], - PairExp6ParamData.fractionOld2[i]); + PairExp6ParamData.mixWtSite2old[i]); } template @@ -300,10 +306,10 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::allocate() memory->create(cut,n+1,n+1,"pair:cut_lj"); } + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairExp6rxKokkos::coeff(int narg, char **arg) +{ + PairExp6rx::coeff(narg,arg); + + if (scalingFlag == POLYNOMIAL) + for (int i = 0; i < 6; i++) { + s_coeffAlpha[i] = coeffAlpha[i]; + s_coeffEps[i] = coeffEps[i]; + s_coeffRm[i] = coeffRm[i]; + } +} + /* ---------------------------------------------------------------------- */ template @@ -793,7 +817,7 @@ void PairExp6rxKokkos::setup() template KOKKOS_INLINE_FUNCTION -void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double &alpha1,double &rm1, double &fraction1,double &epsilon2,double &alpha2,double &rm2,double &fraction2,double &epsilon1_old,double &alpha1_old,double &rm1_old, double &fraction1_old,double &epsilon2_old,double &alpha2_old,double &rm2_old,double &fraction2_old) const +void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,double &alpha1,double &rm1, double &mixWtSite1,double &epsilon2,double &alpha2,double &rm2,double &mixWtSite2,double &epsilon1_old,double &alpha1_old,double &rm1_old, double &mixWtSite1old,double &epsilon2_old,double &alpha2_old,double &rm2_old,double &mixWtSite2old) const { int iparam, jparam; double rmi, rmj, rmij, rm3ij; @@ -801,11 +825,16 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double double alphai, alphaj, alphaij; double epsilon_old, rm3_old, alpha_old; double epsilon, rm3, alpha; - double fractionOFA, fractionOFA_old; - double nTotalOFA, nTotalOFA_old; - double nTotal, nTotal_old; double xMolei, xMolej, xMolei_old, xMolej_old; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalold; + rm3 = 0.0; epsilon = 0.0; alpha = 0.0; @@ -813,32 +842,32 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double rm3_old = 0.0; alpha_old = 0.0; fractionOFA = 0.0; - fractionOFA_old = 0.0; - nTotalOFA = 0.0; - nTotalOFA_old = 0.0; + fractionOFAold = 0.0; + nMoleculesOFA = 0.0; + nMoleculesOFAold = 0.0; nTotal = 0.0; - nTotal_old = 0.0; + nTotalold = 0.0; // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle for (int ispecies = 0; ispecies < nspecies; ispecies++){ nTotal += dvector(ispecies,id); - nTotal_old += dvector(ispecies+nspecies,id); + nTotalold += dvector(ispecies+nspecies,id); iparam = d_mol2param[ispecies]; if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; - nTotalOFA_old += dvector(ispecies+nspecies,id); - nTotalOFA += dvector(ispecies,id); + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); } } - if(nTotal < 1e-8 || nTotal_old < 1e-8) + if(nTotal < MY_EPSILON || nTotalold < MY_EPSILON) k_error_flag.d_view() = 1; // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) - fractionOFA_old = nTotalOFA_old / nTotal_old; - fractionOFA = nTotalOFA / nTotal; + fractionOFAold = nMoleculesOFAold / nTotalold; + fractionOFA = nMoleculesOFA / nTotal; for (int ispecies = 0; ispecies < nspecies; ispecies++) { iparam = d_mol2param[ispecies]; @@ -854,8 +883,10 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double alpha1 = d_params[iparam].alpha; // Compute the mole fraction of Site1 - fraction1_old = dvector(ispecies+nspecies,id)/nTotal_old; - fraction1 = dvector(ispecies,id)/nTotal; + nMoleculesOld1 = dvector(ispecies+nspecies,id); + nMolecules1 = dvector(ispecies,id); + fractionOld1 = nMoleculesOld1/nTotalold; + fraction1 = nMolecules1/nTotal; } // If Site2 matches a pure species, then grab the parameters @@ -868,8 +899,9 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double alpha2 = d_params[iparam].alpha; // Compute the mole fraction of Site2 - fraction2_old = dvector(ispecies+nspecies,id)/nTotal_old; - fraction2 = dvector(ispecies,id)/nTotal; + nMoleculesOld2 = dvector(ispecies+nspecies,id); + nMolecules2 = dvector(ispecies,id); + fractionOld2 = dvector(ispecies+nspecies,id)/nTotalold; } // If Site1 or Site2 matches is a fluid, then compute the paramters @@ -878,8 +910,10 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double rmi = d_params[iparam].rm; epsiloni = d_params[iparam].epsilon; alphai = d_params[iparam].alpha; - xMolei = dvector(ispecies,id)/nTotalOFA; - xMolei_old = dvector(ispecies+nspecies,id)/nTotalOFA_old; + if(nMoleculesOFA::getParamsEXP6(int id,double &epsilon1,double rmj = d_params[jparam].rm; epsilonj = d_params[jparam].epsilon; alphaj = d_params[jparam].alpha; - xMolej = dvector(jspecies,id)/nTotalOFA; - xMolej_old = dvector(jspecies+nspecies,id)/nTotalOFA_old; + if(nMoleculesOFA 0.0){ + if(fractionOFAold > 0.0){ rm3_old += xMolei_old*xMolej_old*rm3ij; epsilon_old += xMolei_old*xMolej_old*rm3ij*epsilonij; alpha_old += xMolei_old*xMolej_old*rm3ij*epsilonij*alphaij; @@ -912,7 +948,7 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double if (isOneFluidApprox(isite1)){ rm1 = cbrt(rm3); - if(rm1 < 1e-16) { + if(rm1 < MY_EPSILON) { rm1 = 0.0; epsilon1 = 0.0; alpha1 = 0.0; @@ -920,11 +956,11 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon1 = epsilon / rm3; alpha1 = alpha / epsilon1 / rm3; } - + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); fraction1 = fractionOFA; rm1_old = cbrt(rm3_old); - if(rm1_old < 1e-16) { + if(rm1_old < MY_EPSILON) { rm1_old = 0.0; epsilon1_old = 0.0; alpha1_old = 0.0; @@ -932,42 +968,21 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon1_old = epsilon_old / rm3_old; alpha1_old = alpha_old / epsilon1_old / rm3_old; } - fraction1_old = fractionOFA_old; + nMoleculesOld1 = 1.0-(nTotalold-nMoleculesOFAold); + fractionOld1 = fractionOFAold; - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(exponentEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-exponentEpsilon); - if(powfuch<1e-15) epsilon1 = 0.0; - else epsilon1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentEpsilon); - if(powfuch<1e-15) epsilon1_old = 0.0; - else epsilon1_old *= 1.0/powfuch; - - } else { - epsilon1 *= pow(nTotalOFA,exponentEpsilon); - epsilon1_old *= pow(nTotalOFA_old,exponentEpsilon); - } - - if(exponentR < 0.0){ - powfuch = pow(nTotalOFA,-exponentR); - if(powfuch<1e-15) rm1 = 0.0; - else rm1 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentR); - if(powfuch<1e-15) rm1_old = 0.0; - else rm1_old *= 1.0/powfuch; - - } else { - rm1 *= pow(nTotalOFA,exponentR); - rm1_old *= pow(nTotalOFA_old,exponentR); + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon1,rm1); + exponentScaling(nMoleculesOFAold,epsilon1_old,rm1_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha1,epsilon1,rm1); + polynomialScaling(nMoleculesOFAold,alpha1_old,epsilon1_old,rm1_old); } } if (isOneFluidApprox(isite2)){ rm2 = cbrt(rm3); - if(rm2 < 1e-16) { + if(rm2 < MY_EPSILON) { rm2 = 0.0; epsilon2 = 0.0; alpha2 = 0.0; @@ -975,10 +990,11 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon2 = epsilon / rm3; alpha2 = alpha / epsilon2 / rm3; } + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); fraction2 = fractionOFA; rm2_old = cbrt(rm3_old); - if(rm2_old < 1e-16) { + if(rm2_old < MY_EPSILON) { rm2_old = 0.0; epsilon2_old = 0.0; alpha2_old = 0.0; @@ -986,64 +1002,100 @@ void PairExp6rxKokkos::getParamsEXP6(int id,double &epsilon1,double epsilon2_old = epsilon_old / rm3_old; alpha2_old = alpha_old / epsilon2_old / rm3_old; } - fraction2_old = fractionOFA_old; + nMoleculesOld2 = 1.0-(nTotalold-nMoleculesOFAold); + fractionOld2 = fractionOFAold; - // Fuchslin-Like Exp-6 Scaling - double powfuch = 0.0; - if(exponentEpsilon < 0.0){ - powfuch = pow(nTotalOFA,-exponentEpsilon); - if(powfuch<1e-15) epsilon2 = 0.0; - else epsilon2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentEpsilon); - if(powfuch<1e-15) epsilon2_old = 0.0; - else epsilon2_old *= 1.0/powfuch; - - } else { - epsilon2 *= pow(nTotalOFA,exponentEpsilon); - epsilon2_old *= pow(nTotalOFA_old,exponentEpsilon); - } - - if(exponentR < 0.0){ - powfuch = pow(nTotalOFA,-exponentR); - if(powfuch<1e-15) rm2 = 0.0; - else rm2 *= 1.0/powfuch; - - powfuch = pow(nTotalOFA_old,-exponentR); - if(powfuch<1e-15) rm2_old = 0.0; - else rm2_old *= 1.0/powfuch; - - } else { - rm2 *= pow(nTotalOFA,exponentR); - rm2_old *= pow(nTotalOFA_old,exponentR); + if(scalingFlag == EXPONENT){ + exponentScaling(nMoleculesOFA,epsilon2,rm2); + exponentScaling(nMoleculesOFAold,epsilon2_old,rm2_old); + } else if(scalingFlag == POLYNOMIAL){ + polynomialScaling(nMoleculesOFA,alpha2,epsilon2,rm2); + polynomialScaling(nMoleculesOFAold,alpha2_old,epsilon2_old,rm2_old); } } // Check that no fractions are less than zero - if(fraction1 < 0.0){ - if(fraction1 < -1.0e-10){ + if(fraction1 < 0.0 || nMolecules1 < 0.0){ + if(fraction1 < -MY_EPSILON || nMolecules1 < -MY_EPSILON){ k_error_flag.d_view() = 2; } + nMolecules1 = 0.0; fraction1 = 0.0; } - if(fraction2 < 0.0){ - if(fraction2 < -1.0e-10){ + if(fraction2 < 0.0 || nMolecules2 < 0.0){ + if(fraction2 < -MY_EPSILON || nMolecules2 < -MY_EPSILON){ k_error_flag.d_view() = 2; } + nMolecules2 = 0.0; fraction2 = 0.0; } - if(fraction1_old < 0.0){ - if(fraction1_old < -1.0e-10){ + if(fractionOld1 < 0.0 || nMoleculesOld1 < 0.0){ + if(fractionOld1 < -MY_EPSILON || nMoleculesOld1 < -MY_EPSILON){ k_error_flag.d_view() = 2; } - fraction1_old = 0.0; + nMoleculesOld1 = 0.0; + fractionOld1 = 0.0; } - if(fraction2_old < 0.0){ - if(fraction2_old < -1.0e-10){ + if(fractionOld2 < 0.0 || nMoleculesOld2 < 0.0){ + if(fractionOld2 < -MY_EPSILON || nMoleculesOld2 < -MY_EPSILON){ k_error_flag.d_view() = 2; } - fraction2_old = 0.0; + nMoleculesOld2 = 0.0; + fractionOld2 = 0.0; } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::exponentScaling(double phi, double &epsilon, double &rm) const +{ + double powfuch; + + if(exponentEpsilon < 0.0){ + powfuch = pow(phi,-exponentEpsilon); + if(powfuch +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::polynomialScaling(double phi, double &alpha, double &epsilon, double &rm) const +{ + double phi2 = phi*phi; + double phi3 = phi2*phi; + double phi4 = phi2*phi2; + double phi5 = phi2*phi3; + + alpha = (s_coeffAlpha[0]*phi5 + s_coeffAlpha[1]*phi4 + s_coeffAlpha[2]*phi3 + s_coeffAlpha[3]*phi2 + s_coeffAlpha[4]*phi + s_coeffAlpha[5]); + epsilon *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); + rm *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 7dfe20fc22..488c9d0039 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -38,18 +38,21 @@ struct PairExp6ParamDataTypeKokkos typedef ArrayTypes AT; int n; - typename AT::t_float_1d epsilon1, alpha1, rm1, fraction1, - epsilon2, alpha2, rm2, fraction2, - epsilonOld1, alphaOld1, rmOld1, fractionOld1, - epsilonOld2, alphaOld2, rmOld2, fractionOld2; + typename AT::t_float_1d epsilon1, alpha1, rm1, mixWtSite1, + epsilon2, alpha2, rm2, mixWtSite2, + epsilonOld1, alphaOld1, rmOld1, mixWtSite1old, + epsilonOld2, alphaOld2, rmOld2, mixWtSite2old; // Default constructor -- nullify everything. PairExp6ParamDataTypeKokkos(void) - : n(0) + : n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), mixWtSite1(NULL), + epsilon2(NULL), alpha2(NULL), rm2(NULL), mixWtSite2(NULL), + epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), mixWtSite1old(NULL), + epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), mixWtSite2old(NULL) {} }; -struct TagPairExp6rxgetParamsEXP6{}; +struct TagPairExp6rxgetMixingWeights{}; template struct TagPairExp6rxCompute{}; @@ -64,10 +67,11 @@ class PairExp6rxKokkos : public PairExp6rx { PairExp6rxKokkos(class LAMMPS *); virtual ~PairExp6rxKokkos(); void compute(int, int); + void coeff(int, char **); void init_style(); KOKKOS_INLINE_FUNCTION - void operator()(TagPairExp6rxgetParamsEXP6, const int&) const; + void operator()(TagPairExp6rxgetMixingWeights, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -127,7 +131,15 @@ class PairExp6rxKokkos : public PairExp6rx { void setup(); KOKKOS_INLINE_FUNCTION - void getParamsEXP6(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + + KOKKOS_INLINE_FUNCTION + void exponentScaling(double, double &, double &) const; + + KOKKOS_INLINE_FUNCTION + void polynomialScaling(double, double &, double &, double &) const; + + double s_coeffAlpha[6],s_coeffEps[6],s_coeffRm[6]; KOKKOS_INLINE_FUNCTION double func_rin(const double &) const; @@ -196,7 +208,7 @@ E: Potential file has duplicate entry. Self-explanatory -E: The number of molecules in CG particle is less than 1e-8. +E: The number of molecules in CG particle is less than 10*DBL_EPSILON. Self-explanatory. Check the species concentrations have been properly set and check the reaction kinetic solver parameters in fix rx to more for diff --git a/src/USER-DPD/pair_exp6_rx.h b/src/USER-DPD/pair_exp6_rx.h index a7531da318..31d4ffb20b 100644 --- a/src/USER-DPD/pair_exp6_rx.h +++ b/src/USER-DPD/pair_exp6_rx.h @@ -30,7 +30,7 @@ class PairExp6rx : public Pair { virtual ~PairExp6rx(); virtual void compute(int, int); void settings(int, char **); - void coeff(int, char **); + virtual void coeff(int, char **); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); From ccaa0506cb93e9f884ebc22b32575feda7e99199 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 07:55:15 -0700 Subject: [PATCH 036/439] LAMMPS_LAMBDA from ibaned/lammps@7559bc9 --- src/KOKKOS/kokkos_type.h | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index c1176122a7..cc096058ec 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -920,4 +920,10 @@ void memset_kokkos (ViewType &view) { #define ISFINITE(x) std::isfinite(x) #endif +#ifdef KOKKOS_HAVE_CUDA +#define LAMMPS_LAMBDA [=] __device__ +#else +#define LAMMPS_LAMBDA [=] +#endif + #endif From 66cdd3a708b911663cc45e7d6117f09d39784123 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 08:01:46 -0700 Subject: [PATCH 037/439] draft fix_dpd_energy_kokkos.h --- src/KOKKOS/fix_dpd_energy_kokkos.h | 44 ++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 src/KOKKOS/fix_dpd_energy_kokkos.h diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h new file mode 100644 index 0000000000..399cf91334 --- /dev/null +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -0,0 +1,44 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(dpd/energy/kk,FixDPDenergyKokkos) +FixStyle(dpd/energy/kk/device,FixDPDenergyKokkos) +FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) + +#else + +#ifndef LMP_FIX_DPDE_H +#define LMP_FIX_DPDE_H + +#include "fix_dpd_energy.h" + +namespace LAMMPS_NS { + +class FixDPDenergyKokkos : public FixDPDEnergy { + public: + FixDPDenergyKokkos(class LAMMPS *, int, char **); + virtual ~FixDPDenergyKokkos() {} + virtual void initial_integrate(int); + virtual void final_integrate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ From 53e07996c6929f422568b5473a77cbcaea799c1e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 08:07:48 -0700 Subject: [PATCH 038/439] save draft of fix_dpd_energy_kokkos.cpp --- src/KOKKOS/fix_dpd_energy_kokkos.cpp | 77 ++++++++++++++++++++++++++++ 1 file changed, 77 insertions(+) create mode 100644 src/KOKKOS/fix_dpd_energy_kokkos.cpp diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp new file mode 100644 index 0000000000..ea93c28b01 --- /dev/null +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -0,0 +1,77 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_dpd_energy_kokkos.h" +#include "atom_kokkos.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "modify.h" +#include "error.h" +#include "pair_dpd_fdt_energy.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : + FixDPDenergy(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixDPDenergyKokkos::initial_integrate(int vflag) +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + t_efloat_1d uCond = atomKK + double *uCond = atom->uCond; + double *uMech = atom->uMech; + double *duCond = pairDPDE->duCond; + double *duMech = pairDPDE->duMech; + + for (int i = 0; i < nlocal; i++){ + uCond[i] += 0.5*update->dt*duCond[i]; + uMech[i] += 0.5*update->dt*duMech[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixDPDenergyKokkos::final_integrate() +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double *uCond = atom->uCond; + double *uMech = atom->uMech; + double *duCond = pairDPDE->duCond; + double *duMech = pairDPDE->duMech; + + for (int i = 0; i < nlocal; i++){ + uCond[i] += 0.5*update->dt*duCond[i]; + uMech[i] += 0.5*update->dt*duMech[i]; + } +} From 04e2f170a33c2162f841b8a21403d95048b86371 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 09:28:25 -0700 Subject: [PATCH 039/439] first draft fix_dpd_energy_kokkos had to make k_duCond and k_duMech in pair_dpd_fdt_energy_kokkos public so they could be accessed and sync'ed --- src/KOKKOS/fix_dpd_energy_kokkos.cpp | 76 ++++++++++++++----------- src/KOKKOS/fix_dpd_energy_kokkos.h | 10 ++++ src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 3 +- 3 files changed, 56 insertions(+), 33 deletions(-) diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index ea93c28b01..38671d66ab 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -20,14 +20,14 @@ #include "respa.h" #include "modify.h" #include "error.h" -#include "pair_dpd_fdt_energy.h" using namespace LAMMPS_NS; using namespace FixConst; /* ---------------------------------------------------------------------- */ -FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : +template +FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : FixDPDenergy(lmp, narg, arg) { kokkosable = 1; @@ -35,43 +35,55 @@ FixDPDenergyKokkos::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) : execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; -} - -/* ---------------------------------------------------------------------- - allow for both per-type and per-atom mass -------------------------------------------------------------------------- */ - -void FixDPDenergyKokkos::initial_integrate(int vflag) -{ - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - - t_efloat_1d uCond = atomKK - double *uCond = atom->uCond; - double *uMech = atom->uMech; - double *duCond = pairDPDE->duCond; - double *duMech = pairDPDE->duMech; - - for (int i = 0; i < nlocal; i++){ - uCond[i] += 0.5*update->dt*duCond[i]; - uMech[i] += 0.5*update->dt*duMech[i]; - } + pairDPDEKK = dynamic_cast(pairDPDE); + if (!pairDPDEKK) + error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk"); } /* ---------------------------------------------------------------------- */ -void FixDPDenergyKokkos::final_integrate() +template +void FixDPDenergyKokkos::take_half_step() { int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - double *uCond = atom->uCond; - double *uMech = atom->uMech; - double *duCond = pairDPDE->duCond; - double *duMech = pairDPDE->duMech; + atomKK->sync(execution_space, UCOND_MASK); + t_efloat_1d uCond = atomKK->k_uCond.view(); + atomKK->sync(execution_space, UMECH_MASK); + t_efloat_1d uMech = atomKK->k_uMech.view(); - for (int i = 0; i < nlocal; i++){ - uCond[i] += 0.5*update->dt*duCond[i]; - uMech[i] += 0.5*update->dt*duMech[i]; - } + pairDPDEKK->k_duCond.sync(); + t_efloat_1d_const duCond = pairDPDEKK->k_duCond.view(); + pairDPDEKK->k_duMech.sync(); + t_efloat_1d_const duMech = pairDPDEKK->k_duMech.view(); + + auto dt = update->dt; + + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { + uCond(i) += 0.5*dt*duCond(i); + uMech(i) += 0.5*dt*duMech(i); + }); + + atomKK->modified(execution_space, UCOND_MASK); + atomKK->modified(execution_space, UMECH_MASK); + //should not be needed once everything is Kokkos + atomKK->sync(ExecutionSpaceFromDevice, UCOND_MASK); + atomKK->sync(ExecutionSpaceFromDevice, UMECH_MASK); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixDPDenergyKokkos::initial_integrate(int) +{ + take_half_step(); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixDPDenergyKokkos::final_integrate() +{ + take_half_step(); } diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index 399cf91334..e5ae2b0127 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -23,15 +23,21 @@ FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) #define LMP_FIX_DPDE_H #include "fix_dpd_energy.h" +#include "pair_dpd_dft_energy_kokkos.h" namespace LAMMPS_NS { +template class FixDPDenergyKokkos : public FixDPDEnergy { public: FixDPDenergyKokkos(class LAMMPS *, int, char **); virtual ~FixDPDenergyKokkos() {} virtual void initial_integrate(int); virtual void final_integrate(); + + protected: + void take_half_step(); + PairDPDfdtEnergyKokkos* pairDPDEKK; }; } @@ -41,4 +47,8 @@ class FixDPDenergyKokkos : public FixDPDEnergy { /* ERROR/WARNING messages: +E: Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk + +Self-explanatory. + */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 8e7d01de2a..41360091bc 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -84,6 +84,8 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { F_FLOAT cut,a0,sigma,kappa; }; + DAT::tdual_efloat_1d k_duCond,k_duMech; + protected: int eflag,vflag; int nlocal,neighflag; @@ -110,7 +112,6 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { typename ArrayTypes::t_float_1d_randomread mass; double *rmass; typename AT::t_efloat_1d dpdTheta; - DAT::tdual_efloat_1d k_duCond,k_duMech; typename AT::t_efloat_1d d_duCond,d_duMech; HAT::t_efloat_1d h_duCond,h_duMech; From 89795b3653ea6270b90911cf30b3777312af5828 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 22 Dec 2016 10:18:30 -0700 Subject: [PATCH 040/439] got fix_dpd_energy_kokkos to compile --- src/KOKKOS/Install.sh | 2 ++ src/KOKKOS/fix_dpd_energy_kokkos.cpp | 30 ++++++++++++++++++---------- src/KOKKOS/fix_dpd_energy_kokkos.h | 8 ++++---- 3 files changed, 26 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 17e9f93c9d..96ec348b30 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -99,6 +99,8 @@ action fix_setforce_kokkos.cpp action fix_setforce_kokkos.h action fix_wall_reflect_kokkos.cpp action fix_wall_reflect_kokkos.h +action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp +action fix_dpd_energy_kokkos.h fix_dpd_energy.h action gridcomm_kokkos.cpp gridcomm.cpp action gridcomm_kokkos.h gridcomm.h action improper_harmonic_kokkos.cpp improper_harmonic.cpp diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index 38671d66ab..6ab0b215b4 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -14,6 +14,7 @@ #include #include #include "fix_dpd_energy_kokkos.h" +#include "atom_masks.h" #include "atom_kokkos.h" #include "force.h" #include "update.h" @@ -48,15 +49,17 @@ void FixDPDenergyKokkos::take_half_step() int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; - atomKK->sync(execution_space, UCOND_MASK); - t_efloat_1d uCond = atomKK->k_uCond.view(); - atomKK->sync(execution_space, UMECH_MASK); - t_efloat_1d uMech = atomKK->k_uMech.view(); + using AT = ArrayTypes; - pairDPDEKK->k_duCond.sync(); - t_efloat_1d_const duCond = pairDPDEKK->k_duCond.view(); - pairDPDEKK->k_duMech.sync(); - t_efloat_1d_const duMech = pairDPDEKK->k_duMech.view(); + atomKK->sync(execution_space, UCOND_MASK); + typename AT::t_efloat_1d uCond = atomKK->k_uCond.view(); + atomKK->sync(execution_space, UMECH_MASK); + typename AT::t_efloat_1d uMech = atomKK->k_uMech.view(); + + pairDPDEKK->k_duCond.template sync(); + typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view(); + pairDPDEKK->k_duMech.template sync(); + typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view(); auto dt = update->dt; @@ -68,8 +71,8 @@ void FixDPDenergyKokkos::take_half_step() atomKK->modified(execution_space, UCOND_MASK); atomKK->modified(execution_space, UMECH_MASK); //should not be needed once everything is Kokkos - atomKK->sync(ExecutionSpaceFromDevice, UCOND_MASK); - atomKK->sync(ExecutionSpaceFromDevice, UMECH_MASK); + atomKK->sync(ExecutionSpaceFromDevice::space, UCOND_MASK); + atomKK->sync(ExecutionSpaceFromDevice::space, UMECH_MASK); } /* ---------------------------------------------------------------------- */ @@ -87,3 +90,10 @@ void FixDPDenergyKokkos::final_integrate() { take_half_step(); } + +namespace LAMMPS_NS { +template class FixDPDenergyKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixDPDenergyKokkos; +#endif +} diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index e5ae2b0127..0c43ecf422 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -19,16 +19,16 @@ FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos) #else -#ifndef LMP_FIX_DPDE_H -#define LMP_FIX_DPDE_H +#ifndef LMP_FIX_DPDE_KOKKOS_H +#define LMP_FIX_DPDE_KOKKOS_H #include "fix_dpd_energy.h" -#include "pair_dpd_dft_energy_kokkos.h" +#include "pair_dpd_fdt_energy_kokkos.h" namespace LAMMPS_NS { template -class FixDPDenergyKokkos : public FixDPDEnergy { +class FixDPDenergyKokkos : public FixDPDenergy { public: FixDPDenergyKokkos(class LAMMPS *, int, char **); virtual ~FixDPDenergyKokkos() {} From e632f8597ac7a5229d51e8f12bfbd776f9369aee Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 09:04:10 -0700 Subject: [PATCH 041/439] fix warning about enum comparisons --- src/KOKKOS/pair_table_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index 4d3a9ec106..e768c97164 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -31,7 +31,7 @@ namespace LAMMPS_NS { template struct S_TableCompute { - enum {TabStyle = TABSTYLE}; + static constexpr int TabStyle = TABSTYLE; }; template From dae132c77099b2b5a895b3c08ee7df7bd11a74d4 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 10:53:10 -0700 Subject: [PATCH 042/439] place newline at end of file --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 133d366fbc..4f04da2f3b 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -682,4 +682,4 @@ template class PairDPDfdtEnergyKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairDPDfdtEnergyKokkos; #endif -} \ No newline at end of file +} From e3ebd8e7f1793caa1b7f686f6d7ae9a671be25ac Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 09:15:30 -0700 Subject: [PATCH 043/439] remove syncs that shouldn't be needed --- src/KOKKOS/fix_dpd_energy_kokkos.cpp | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.cpp b/src/KOKKOS/fix_dpd_energy_kokkos.cpp index 6ab0b215b4..e6878afed4 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.cpp +++ b/src/KOKKOS/fix_dpd_energy_kokkos.cpp @@ -70,9 +70,6 @@ void FixDPDenergyKokkos::take_half_step() atomKK->modified(execution_space, UCOND_MASK); atomKK->modified(execution_space, UMECH_MASK); - //should not be needed once everything is Kokkos - atomKK->sync(ExecutionSpaceFromDevice::space, UCOND_MASK); - atomKK->sync(ExecutionSpaceFromDevice::space, UMECH_MASK); } /* ---------------------------------------------------------------------- */ From 6d7607a6ade5299b021190373add4a1d50765aaa Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 11:13:46 -0700 Subject: [PATCH 044/439] member function containing lambdas must be public --- src/KOKKOS/fix_dpd_energy_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_dpd_energy_kokkos.h b/src/KOKKOS/fix_dpd_energy_kokkos.h index 0c43ecf422..ebf3a796fe 100644 --- a/src/KOKKOS/fix_dpd_energy_kokkos.h +++ b/src/KOKKOS/fix_dpd_energy_kokkos.h @@ -35,8 +35,8 @@ class FixDPDenergyKokkos : public FixDPDenergy { virtual void initial_integrate(int); virtual void final_integrate(); - protected: void take_half_step(); + protected: PairDPDfdtEnergyKokkos* pairDPDEKK; }; From ae0e882cde4c74c5cae0af09fa5fd46c783fad24 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 3 Jan 2017 11:51:28 -0700 Subject: [PATCH 045/439] Updating pair_multi_lucy_rx_kokkos to USER-DPD changes --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 111 ++++++++++++++++------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 8 +- 2 files changed, 82 insertions(+), 37 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 1dc8ccbae9..7cff630cb0 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -45,6 +45,12 @@ enum{NONE,RLINEAR,RSQ}; #define MAXLINE 1024 +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + #define oneFluidParameter (-1) #define isOneFluid(_site) ( (_site) == oneFluidParameter ) @@ -187,12 +193,12 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in { const int ntotal = nlocal + nghost; - d_fractionOld1 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld1",ntotal); - d_fractionOld2 = typename AT::t_float_1d("PairMultiLucyRX::fractionOld2",ntotal); - d_fraction1 = typename AT::t_float_1d("PairMultiLucyRX::fraction1",ntotal); - d_fraction2 = typename AT::t_float_1d("PairMultiLucyRX::fraction2",ntotal); + d_mixWtSite1old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1old",ntotal); + d_mixWtSite2old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2old",ntotal); + d_mixWtSite1 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1",ntotal); + d_mixWtSite2 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2",ntotal); - Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); } const int inum = list->inum; @@ -259,8 +265,8 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetParams, const int &i) const { - getParams(i, d_fractionOld1[i], d_fractionOld2[i], d_fraction1[i], d_fraction2[i]); +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXgetMixingWeights, const int &i) const { + getMixingWeights(i, d_mixWtSite1old[i], d_mixWtSite2old[i], d_mixWtSite1[i], d_mixWtSite2[i]); } template @@ -275,9 +281,9 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXComputeLoca template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, double &fractionOld2, double &fraction1, double &fraction2) const +void PairMultiLucyRXKokkos::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) const { - double fractionOld, fraction; + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; double nTotal, nTotalOld; @@ -579,32 +590,56 @@ void PairMultiLucyRXKokkos::getParams(int id, double &fractionOld1, } if (isOneFluid(isite1) == false){ - fractionOld1 = dvector(isite1+nspecies,id)/nTotalOld; - fraction1 = dvector(isite1,id)/nTotal; + nMoleculesOld1 = dvector(isite1+nspecies,id); + nMolecules1 = dvector(isite1,id); + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; } if (isOneFluid(isite2) == false){ - fractionOld2 = dvector(isite2+nspecies,id)/nTotalOld; - fraction2 = dvector(isite2,id)/nTotal; + nMoleculesOld2 = dvector(isite2+nspecies,id); + nMolecules2 = dvector(isite2,id); + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; } if (isOneFluid(isite1) || isOneFluid(isite2)){ - fractionOld = 0.0; - fraction = 0.0; + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; for (int ispecies = 0; ispecies < nspecies; ispecies++){ if (isite1 == ispecies || isite2 == ispecies) continue; - fractionOld += dvector(ispecies+nspecies,id) / nTotalOld; - fraction += dvector(ispecies,id) / nTotal; + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); + fractionOFAold += dvector(ispecies+nspecies,id) / nTotalOld; + fractionOFA += dvector(ispecies,id) / nTotal; } if (isOneFluid(isite1)){ - fractionOld1 = fractionOld; - fraction1 = fraction; + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; } if (isOneFluid(isite2)){ - fractionOld2 = fractionOld; - fraction2 = fraction; + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; } } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } } /* ---------------------------------------------------------------------- */ @@ -897,6 +932,16 @@ void PairMultiLucyRXKokkos::settings(int narg, char **arg) tablength = force->inumeric(FLERR,arg[1]); if (tablength < 2) error->all(FLERR,"Illegal number of pair table entries"); + // optional keywords + + int iarg = 2; + while (iarg < narg) { + if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else error->all(FLERR,"Illegal pair_style command"); + iarg++; + } + // delete old tables, since cannot just change settings for (int m = 0; m < ntables; m++) free_table(&tables[m]); diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index a6622ac4ec..1e84e3efd8 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -32,7 +32,7 @@ namespace LAMMPS_NS { struct TagPairMultiLucyRXPackForwardComm{}; struct TagPairMultiLucyRXUnpackForwardComm{}; -struct TagPairMultiLucyRXgetParams{}; +struct TagPairMultiLucyRXgetMixingWeights{}; template struct TagPairMultiLucyRXCompute{}; @@ -75,7 +75,7 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { void operator()(TagPairMultiLucyRXUnpackForwardComm, const int&) const; KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXgetParams, const int&) const; + void operator()(TagPairMultiLucyRXgetMixingWeights, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -154,9 +154,9 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { void create_kokkos_tables(); KOKKOS_INLINE_FUNCTION - void getParams(int, double &, double &, double &, double &) const; + void getMixingWeights(int, double &, double &, double &, double &) const; - typename AT::t_float_1d d_fractionOld1,d_fractionOld2,d_fraction1,d_fraction2; + typename AT::t_float_1d d_mixWtSite1old,d_mixWtSite2old,d_mixWtSite1,d_mixWtSite2; typename AT::t_x_array_randomread x; typename AT::t_f_array f; From a4271ae8c5c2367cfc33f08b4994849a0cccd40b Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Wed, 4 Jan 2017 15:13:46 -0500 Subject: [PATCH 046/439] Added a Makefile for AFRL Thunder. --- src/MAKE/MACHINES/Makefile.afrl_thunder | 116 ++++++++++++++++++++++++ 1 file changed, 116 insertions(+) create mode 100644 src/MAKE/MACHINES/Makefile.afrl_thunder diff --git a/src/MAKE/MACHINES/Makefile.afrl_thunder b/src/MAKE/MACHINES/Makefile.afrl_thunder new file mode 100644 index 0000000000..ceeec48870 --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.afrl_thunder @@ -0,0 +1,116 @@ +# mpi = MPI with its default compiler + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = mpicxx +CCFLAGS = -g -O3 -Wall -Wextra -frounding-math -fsignaling-nans -march=native +SHFLAGS = -shared -MD -mcmodel=medium -fpic -fPIC +DEPFLAGS = -M + +LINK = mpicxx +LINKFLAGS = -g -O +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP +#LMP_INC += -DLAMMPS_JPEG +LMP_INC += -DLAMMPS_MEMALIGN=64 + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 2.2 (step 6) of manual +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = +FFT_PATH = +FFT_LIB = + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend From 8503ac22a859abb2617b5fe9bab2e5db6ec0803f Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Thu, 5 Jan 2017 13:58:11 -0500 Subject: [PATCH 047/439] Fixed error->all instead of error->one bug in USER-DPD/fix_shardlow.cpp. During dynamic load balancing, the subdomains will not be uniform so the bbox size test in USER-DPD/fix_shardlow.cpp may only be called by one rank. Using error->one allows any rank to stop the simulation in this scenario. Added rcut and bbox information to help in diagnostics. --- src/USER-DPD/fix_shardlow.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 541f4ba3c3..108b82a5b6 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -445,7 +445,12 @@ void FixShardlow::initial_integrate(int vflag) error->all(FLERR,"Fix shardlow does not yet support triclinic geometries"); if(rcut >= bbx || rcut >= bby || rcut>= bbz ) - error->all(FLERR,"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin\n"); + { + char fmt[] = {"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin: rcut= %e bbx= %e bby= %e bbz= %e\n"}; + char *msg = (char *) malloc(sizeof(fmt) + 4*15); + sprintf(msg, fmt, rcut, bbx, bby, bbz); + error->one(FLERR, msg); + } // Allocate memory for v_t0 to hold the initial velocities for the ghosts v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); From 332372dec2caab9d6f8fdcf3c87d3d6b37466999 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Thu, 5 Jan 2017 14:03:16 -0500 Subject: [PATCH 048/439] Renamed Makefile.afrl_thunder to Makefile.icex to be more general. --- src/MAKE/MACHINES/{Makefile.afrl_thunder => Makefile.icex} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename src/MAKE/MACHINES/{Makefile.afrl_thunder => Makefile.icex} (100%) diff --git a/src/MAKE/MACHINES/Makefile.afrl_thunder b/src/MAKE/MACHINES/Makefile.icex similarity index 100% rename from src/MAKE/MACHINES/Makefile.afrl_thunder rename to src/MAKE/MACHINES/Makefile.icex From 19f2d2d1ecb13dae5ef26f16c8ba75b935c5fcf5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 15:22:59 -0700 Subject: [PATCH 049/439] fix many warnings in pair_dpd_fdt_energy_kokkos one Kokkos kernel was not annotated consistently, STACKPARAMS was essentially uninitialized and confused with a local variable, plus lots of variables were unused in some of the Kokkos kernels. --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 14 +++----------- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 1 + 2 files changed, 4 insertions(+), 11 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 4f04da2f3b..5de2b38ed0 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -49,6 +49,7 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; + STACKPARAMS = 0; } /* ---------------------------------------------------------------------- */ @@ -164,8 +165,6 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) boltz = force->boltz; ftm2v = force->ftm2v; - int STACKPARAMS = 0; // optimize - // loop over neighbors of my atoms EV_FLOAT ev; @@ -278,14 +277,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp int i,j,jj,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double vxtmp,vytmp,vztmp,delvx,delvy,delvz; - double rsq,r,rinv,wd,wr,factor_dpd,uTmp; - double dot,randnum; - - double kappa_ij, alpha_ij, theta_ij, gamma_ij; - double mass_i, mass_j; - double massinv_i, massinv_j; - double randPair, mu_ij; + double rsq,r,rinv,wd,wr,factor_dpd; i = d_ilist[ii]; xtmp = x(i,0); @@ -369,7 +361,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo Kokkos::View::value> > a_duCond = d_duCond; Kokkos::View::value> > a_duMech = d_duMech; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double vxtmp,vytmp,vztmp,delvx,delvy,delvz; double rsq,r,rinv,wd,wr,factor_dpd,uTmp; diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 41360091bc..2c2b78ac57 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -51,6 +51,7 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { void init_style(); double init_one(int, int); + KOKKOS_INLINE_FUNCTION void operator()(TagPairDPDfdtEnergyZero, const int&) const; template From 318ab9a18506143905a0692f33dd9ac6e22ac4d0 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 16:33:15 -0700 Subject: [PATCH 050/439] trying PairTableRX : public PairTable saves a lot of duplicate code --- src/USER-DPD/pair_table_rx.cpp | 662 +-------------------------------- src/USER-DPD/pair_table_rx.h | 40 +- src/pair_table.cpp | 4 +- src/pair_table.h | 7 +- 4 files changed, 13 insertions(+), 700 deletions(-) diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index e3cacc6155..c8d59c052d 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -31,10 +31,6 @@ using namespace LAMMPS_NS; -enum{NONE,RLINEAR,RSQ,BMP}; - -#define MAXLINE 1024 - #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) #else @@ -46,31 +42,13 @@ enum{NONE,RLINEAR,RSQ,BMP}; /* ---------------------------------------------------------------------- */ -PairTableRX::PairTableRX(LAMMPS *lmp) : Pair(lmp) +PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp) { - ntables = 0; - tables = NULL; fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ -PairTableRX::~PairTableRX() -{ - if (copymode) return; - - for (int m = 0; m < ntables; m++) free_table(&tables[m]); - memory->sfree(tables); - - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(tabindex); - } -} - -/* ---------------------------------------------------------------------- */ - void PairTableRX::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype,itable; @@ -254,24 +232,6 @@ void PairTableRX::compute(int eflag, int vflag) memory->destroy(mixWtSite2); } -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairTableRX::allocate() -{ - allocated = 1; - const int nt = atom->ntypes + 1; - - memory->create(setflag,nt,nt,"pair:setflag"); - memory->create(cutsq,nt,nt,"pair:cutsq"); - memory->create(tabindex,nt,nt,"pair:tabindex"); - - memset(&setflag[0][0],0,nt*nt*sizeof(int)); - memset(&cutsq[0][0],0,nt*nt*sizeof(double)); - memset(&tabindex[0][0],0,nt*nt*sizeof(int)); -} - /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ @@ -301,8 +261,8 @@ void PairTableRX::settings(int narg, char **arg) else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; - else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; - else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; + else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; else error->all(FLERR,"Illegal pair_style command"); iarg++; } @@ -464,602 +424,6 @@ void PairTableRX::coeff(int narg, char **arg) } -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairTableRX::init_one(int i, int j) -{ - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - tabindex[j][i] = tabindex[i][j]; - - return tables[tabindex[i][j]].cut; -} - -/* ---------------------------------------------------------------------- - read a table section from a tabulated potential file - only called by proc 0 - this function sets these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi,ntablebits -------------------------------------------------------------------------- */ - -void PairTableRX::read_table(Table *tb, char *file, char *keyword) -{ - char line[MAXLINE]; - - // open file - - FILE *fp = force->open_potential(file); - if (fp == NULL) { - char str[128]; - sprintf(str,"Cannot open file %s",file); - error->one(FLERR,str); - } - - // loop until section found with matching keyword - - while (1) { - if (fgets(line,MAXLINE,fp) == NULL) - error->one(FLERR,"Did not find keyword in table file"); - if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line - if (line[0] == '#') continue; // comment - char *word = strtok(line," \t\n\r"); - if (strcmp(word,keyword) == 0) break; // matching keyword - fgets(line,MAXLINE,fp); // no match, skip section - param_extract(tb,line); - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) fgets(line,MAXLINE,fp); - } - - // read args on 2nd line of section - // allocate table arrays for file values - - fgets(line,MAXLINE,fp); - param_extract(tb,line); - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - - // setup bitmap parameters for table to read in - - tb->ntablebits = 0; - int masklo,maskhi,nmask,nshiftbits; - if (tb->rflag == BMP) { - while (1 << tb->ntablebits < tb->ninput) tb->ntablebits++; - if (1 << tb->ntablebits != tb->ninput) - error->one(FLERR,"Bitmapped table is incorrect length in table file"); - init_bitmap(tb->rlo,tb->rhi,tb->ntablebits,masklo,maskhi,nmask,nshiftbits); - } - - // read r,e,f table values from file - // if rflag set, compute r - // if rflag not set, use r from file - - int itmp; - double rtmp; - union_int_float_t rsq_lookup; - - fgets(line,MAXLINE,fp); - for (int i = 0; i < tb->ninput; i++) { - fgets(line,MAXLINE,fp); - sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]); - - if (tb->rflag == RLINEAR) - rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); - else if (tb->rflag == RSQ) { - rtmp = tb->rlo*tb->rlo + - (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); - rtmp = sqrt(rtmp); - } else if (tb->rflag == BMP) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->rlo*tb->rlo) { - rsq_lookup.i = i << nshiftbits; - rsq_lookup.i |= maskhi; - } - rtmp = sqrtf(rsq_lookup.f); - } - - tb->rfile[i] = rtmp; - } - - // close file - - fclose(fp); -} - -/* ---------------------------------------------------------------------- - broadcast read-in table info from proc 0 to other procs - this function communicates these values in Table: - ninput,rfile,efile,ffile,rflag,rlo,rhi,fpflag,fplo,fphi -------------------------------------------------------------------------- */ - -void PairTableRX::bcast_table(Table *tb) -{ - MPI_Bcast(&tb->ninput,1,MPI_INT,0,world); - - int me; - MPI_Comm_rank(world,&me); - if (me > 0) { - memory->create(tb->rfile,tb->ninput,"pair:rfile"); - memory->create(tb->efile,tb->ninput,"pair:efile"); - memory->create(tb->ffile,tb->ninput,"pair:ffile"); - } - - MPI_Bcast(tb->rfile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world); - MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world); - - MPI_Bcast(&tb->rflag,1,MPI_INT,0,world); - if (tb->rflag) { - MPI_Bcast(&tb->rlo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->rhi,1,MPI_DOUBLE,0,world); - } - MPI_Bcast(&tb->fpflag,1,MPI_INT,0,world); - if (tb->fpflag) { - MPI_Bcast(&tb->fplo,1,MPI_DOUBLE,0,world); - MPI_Bcast(&tb->fphi,1,MPI_DOUBLE,0,world); - } -} - -/* ---------------------------------------------------------------------- - build spline representation of e,f over entire range of read-in table - this function sets these values in Table: e2file,f2file -------------------------------------------------------------------------- */ - -void PairTableRX::spline_table(Table *tb) -{ - memory->create(tb->e2file,tb->ninput,"pair:e2file"); - memory->create(tb->f2file,tb->ninput,"pair:f2file"); - - double ep0 = - tb->ffile[0]; - double epn = - tb->ffile[tb->ninput-1]; - spline(tb->rfile,tb->efile,tb->ninput,ep0,epn,tb->e2file); - - if (tb->fpflag == 0) { - tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); - tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / - (tb->rfile[tb->ninput-1] - tb->rfile[tb->ninput-2]); - } - - double fp0 = tb->fplo; - double fpn = tb->fphi; - spline(tb->rfile,tb->ffile,tb->ninput,fp0,fpn,tb->f2file); -} - -/* ---------------------------------------------------------------------- - extract attributes from parameter line in table section - format of line: N value R/RSQ/BITMAP lo hi FP fplo fphi - N is required, other params are optional -------------------------------------------------------------------------- */ - -void PairTableRX::param_extract(Table *tb, char *line) -{ - tb->ninput = 0; - tb->rflag = NONE; - tb->fpflag = 0; - - char *word = strtok(line," \t\n\r\f"); - while (word) { - if (strcmp(word,"N") == 0) { - word = strtok(NULL," \t\n\r\f"); - tb->ninput = atoi(word); - } else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 || - strcmp(word,"BITMAP") == 0) { - if (strcmp(word,"R") == 0) tb->rflag = RLINEAR; - else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ; - else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP; - word = strtok(NULL," \t\n\r\f"); - tb->rlo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->rhi = atof(word); - } else if (strcmp(word,"FP") == 0) { - tb->fpflag = 1; - word = strtok(NULL," \t\n\r\f"); - tb->fplo = atof(word); - word = strtok(NULL," \t\n\r\f"); - tb->fphi = atof(word); - } else { - printf("WORD: %s\n",word); - error->one(FLERR,"Invalid keyword in pair table parameters"); - } - word = strtok(NULL," \t\n\r\f"); - } - - if (tb->ninput == 0) error->one(FLERR,"Pair table parameters did not set N"); -} - -/* ---------------------------------------------------------------------- - compute r,e,f vectors from splined values -------------------------------------------------------------------------- */ - -void PairTableRX::compute_table(Table *tb) -{ - int tlm1 = tablength-1; - - // inner = inner table bound - // cut = outer table bound - // delta = table spacing in rsq for N-1 bins - - double inner; - if (tb->rflag) inner = tb->rlo; - else inner = tb->rfile[0]; - tb->innersq = double(inner)*double(inner); - tb->delta = double(tb->cut*tb->cut - double(tb->innersq)) / double(tlm1); - tb->invdelta = 1.0/double(tb->delta); - - // direct lookup tables - // N-1 evenly spaced bins in rsq from inner to cut - // e,f = value at midpt of bin - // e,f are N-1 in length since store 1 value at bin midpt - // f is converted to f/r when stored in f[i] - // e,f are never a match to read-in values, always computed via spline interp - - if (tabstyle == LOOKUP) { - memory->create(tb->e,tlm1,"pair:e"); - memory->create(tb->f,tlm1,"pair:f"); - - double r,rsq; - for (int i = 0; i < tlm1; i++) { - rsq = tb->innersq + (i+0.5)*tb->delta; - r = sqrt(rsq); - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - // linear tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // de,df values = delta from lower edge to upper edge of bin - // rsq,e,f are N in length so de,df arrays can compute difference - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == LINEAR) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->de,tlm1,"pair:de"); - memory->create(tb->df,tlm1,"pair:df"); - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - } - - for (int i = 0; i < tlm1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - } - } - - // cubic spline tables - // N-1 evenly spaced bins in rsq from inner to cut - // rsq,e,f = value at lower edge of bin - // e2,f2 = spline coefficient for each bin - // rsq,e,f,e2,f2 are N in length so have N-1 spline bins - // f is converted to f/r after e is splined - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == SPLINE) { - memory->create(tb->rsq,tablength,"pair:rsq"); - memory->create(tb->e,tablength,"pair:e"); - memory->create(tb->f,tablength,"pair:f"); - memory->create(tb->e2,tablength,"pair:e2"); - memory->create(tb->f2,tablength,"pair:f2"); - - tb->deltasq6 = tb->delta*tb->delta / 6.0; - - double r,rsq; - for (int i = 0; i < tablength; i++) { - rsq = tb->innersq + i*tb->delta; - r = sqrt(rsq); - tb->rsq[i] = rsq; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r); - } - } - - // ep0,epn = dh/dg at inner and at cut - // h(r) = e(r) and g(r) = r^2 - // dh/dg = (de/dr) / 2r = -f/2r - - double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); - double epn = - tb->f[tlm1] / (2.0 * tb->cut); - spline(tb->rsq,tb->e,tablength,ep0,epn,tb->e2); - - // fp0,fpn = dh/dg at inner and at cut - // h(r) = f(r)/r and g(r) = r^2 - // dh/dg = (1/r df/dr - f/r^2) / 2r - // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) - - double fp0,fpn; - double secant_factor = 0.1; - if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / - (2.0 * sqrt(tb->innersq)); - else { - double rsq1 = tb->innersq; - double rsq2 = rsq1 + secant_factor*tb->delta; - fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / - sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); - } - - if (tb->fpflag && tb->cut == tb->rfile[tb->ninput-1]) fpn = - (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); - else { - double rsq2 = tb->cut * tb->cut; - double rsq1 = rsq2 - secant_factor*tb->delta; - fpn = (tb->f[tlm1] / sqrt(rsq2) - - splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / - sqrt(rsq1)) / (secant_factor*tb->delta); - } - - for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); - spline(tb->rsq,tb->f,tablength,fp0,fpn,tb->f2); - } - - // bitmapped linear tables - // 2^N bins from inner to cut, spaced in bitmapped manner - // f is converted to f/r when stored in f[i] - // e,f can match read-in values, else compute via spline interp - - if (tabstyle == BITMAP) { - double r; - union_int_float_t rsq_lookup; - int masklo,maskhi; - - // linear lookup tables of length ntable = 2^n - // stored value = value at lower edge of bin - - init_bitmap(inner,tb->cut,tablength,masklo,maskhi,tb->nmask,tb->nshiftbits); - int ntable = 1 << tablength; - int ntablem1 = ntable - 1; - - memory->create(tb->rsq,ntable,"pair:rsq"); - memory->create(tb->e,ntable,"pair:e"); - memory->create(tb->f,ntable,"pair:f"); - memory->create(tb->de,ntable,"pair:de"); - memory->create(tb->df,ntable,"pair:df"); - memory->create(tb->drsq,ntable,"pair:drsq"); - - union_int_float_t minrsq_lookup; - minrsq_lookup.i = 0 << tb->nshiftbits; - minrsq_lookup.i |= maskhi; - - for (int i = 0; i < ntable; i++) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= masklo; - if (rsq_lookup.f < tb->innersq) { - rsq_lookup.i = i << tb->nshiftbits; - rsq_lookup.i |= maskhi; - } - r = sqrtf(rsq_lookup.f); - tb->rsq[i] = rsq_lookup.f; - if (tb->match) { - tb->e[i] = tb->efile[i]; - tb->f[i] = tb->ffile[i]/r; - } else { - tb->e[i] = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - } - minrsq_lookup.f = MIN(minrsq_lookup.f,rsq_lookup.f); - } - - tb->innersq = minrsq_lookup.f; - - for (int i = 0; i < ntablem1; i++) { - tb->de[i] = tb->e[i+1] - tb->e[i]; - tb->df[i] = tb->f[i+1] - tb->f[i]; - tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); - } - - // get the delta values for the last table entries - // tables are connected periodically between 0 and ntablem1 - - tb->de[ntablem1] = tb->e[0] - tb->e[ntablem1]; - tb->df[ntablem1] = tb->f[0] - tb->f[ntablem1]; - tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); - - // get the correct delta values at itablemax - // smallest r is in bin itablemin - // largest r is in bin itablemax, which is itablemin-1, - // or ntablem1 if itablemin=0 - - // deltas at itablemax only needed if corresponding rsq < cut*cut - // if so, compute deltas between rsq and cut*cut - // if tb->match, data at cut*cut is unavailable, so we'll take - // deltas at itablemax-1 as a good approximation - - double e_tmp,f_tmp; - int itablemin = minrsq_lookup.i & tb->nmask; - itablemin >>= tb->nshiftbits; - int itablemax = itablemin - 1; - if (itablemin == 0) itablemax = ntablem1; - int itablemaxm1 = itablemax - 1; - if (itablemax == 0) itablemaxm1 = ntablem1; - rsq_lookup.i = itablemax << tb->nshiftbits; - rsq_lookup.i |= maskhi; - if (rsq_lookup.f < tb->cut*tb->cut) { - if (tb->match) { - tb->de[itablemax] = tb->de[itablemaxm1]; - tb->df[itablemax] = tb->df[itablemaxm1]; - tb->drsq[itablemax] = tb->drsq[itablemaxm1]; - } else { - rsq_lookup.f = tb->cut*tb->cut; - r = sqrtf(rsq_lookup.f); - e_tmp = splint(tb->rfile,tb->efile,tb->e2file,tb->ninput,r); - f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; - tb->de[itablemax] = e_tmp - tb->e[itablemax]; - tb->df[itablemax] = f_tmp - tb->f[itablemax]; - tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); - } - } - } -} - -/* ---------------------------------------------------------------------- - set all ptrs in a table to NULL, so can be freed safely -------------------------------------------------------------------------- */ - -void PairTableRX::null_table(Table *tb) -{ - tb->rfile = tb->efile = tb->ffile = NULL; - tb->e2file = tb->f2file = NULL; - tb->rsq = tb->drsq = tb->e = tb->de = NULL; - tb->f = tb->df = tb->e2 = tb->f2 = NULL; -} - -/* ---------------------------------------------------------------------- - free all arrays in a table -------------------------------------------------------------------------- */ - -void PairTableRX::free_table(Table *tb) -{ - memory->destroy(tb->rfile); - memory->destroy(tb->efile); - memory->destroy(tb->ffile); - memory->destroy(tb->e2file); - memory->destroy(tb->f2file); - - memory->destroy(tb->rsq); - memory->destroy(tb->drsq); - memory->destroy(tb->e); - memory->destroy(tb->de); - memory->destroy(tb->f); - memory->destroy(tb->df); - memory->destroy(tb->e2); - memory->destroy(tb->f2); -} - -/* ---------------------------------------------------------------------- - spline and splint routines modified from Numerical Recipes -------------------------------------------------------------------------- */ - -void PairTableRX::spline(double *x, double *y, int n, - double yp1, double ypn, double *y2) -{ - int i,k; - double p,qn,sig,un; - double *u = new double[n]; - - if (yp1 > 0.99e30) y2[0] = u[0] = 0.0; - else { - y2[0] = -0.5; - u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); - } - for (i = 1; i < n-1; i++) { - sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); - p = sig*y2[i-1] + 2.0; - y2[i] = (sig-1.0) / p; - u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); - u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; - } - if (ypn > 0.99e30) qn = un = 0.0; - else { - qn = 0.5; - un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); - } - y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); - for (k = n-2; k >= 0; k--) y2[k] = y2[k]*y2[k+1] + u[k]; - - delete [] u; -} - -/* ---------------------------------------------------------------------- */ - -double PairTableRX::splint(double *xa, double *ya, double *y2a, int n, double x) -{ - int klo,khi,k; - double h,b,a,y; - - klo = 0; - khi = n-1; - while (khi-klo > 1) { - k = (khi+klo) >> 1; - if (xa[k] > x) khi = k; - else klo = k; - } - h = xa[khi]-xa[klo]; - a = (xa[khi]-x) / h; - b = (x-xa[klo]) / h; - y = a*ya[klo] + b*ya[khi] + - ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; - return y; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairTableRX::write_restart(FILE *fp) -{ - write_restart_settings(fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairTableRX::read_restart(FILE *fp) -{ - read_restart_settings(fp); - allocate(); -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairTableRX::write_restart_settings(FILE *fp) -{ - fwrite(&tabstyle,sizeof(int),1,fp); - fwrite(&tablength,sizeof(int),1,fp); - fwrite(&ewaldflag,sizeof(int),1,fp); - fwrite(&pppmflag,sizeof(int),1,fp); - fwrite(&msmflag,sizeof(int),1,fp); - fwrite(&dispersionflag,sizeof(int),1,fp); - fwrite(&tip4pflag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairTableRX::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&tabstyle,sizeof(int),1,fp); - fread(&tablength,sizeof(int),1,fp); - fread(&ewaldflag,sizeof(int),1,fp); - fread(&pppmflag,sizeof(int),1,fp); - fread(&msmflag,sizeof(int),1,fp); - fread(&dispersionflag,sizeof(int),1,fp); - fread(&tip4pflag,sizeof(int),1,fp); - } - MPI_Bcast(&tabstyle,1,MPI_INT,0,world); - MPI_Bcast(&tablength,1,MPI_INT,0,world); - MPI_Bcast(&ewaldflag,1,MPI_INT,0,world); - MPI_Bcast(&pppmflag,1,MPI_INT,0,world); - MPI_Bcast(&msmflag,1,MPI_INT,0,world); - MPI_Bcast(&dispersionflag,1,MPI_INT,0,world); - MPI_Bcast(&tip4pflag,1,MPI_INT,0,world); -} - /* ---------------------------------------------------------------------- */ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, @@ -1131,26 +495,6 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq, return factor_lj*phi; } -/* ---------------------------------------------------------------------- - return the Coulomb cutoff for tabled potentials - called by KSpace solvers which require that all pairwise cutoffs be the same - loop over all tables not just those indexed by tabindex[i][j] since - no way to know which tables are active since pair::init() not yet called -------------------------------------------------------------------------- */ - -void *PairTableRX::extract(const char *str, int &dim) -{ - if (strcmp(str,"cut_coul") != 0) return NULL; - if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); - - double cut_coul = tables[0].cut; - for (int m = 1; m < ntables; m++) - if (tables[m].cut != cut_coul) - error->all(FLERR,"Pair table cutoffs must all be equal to use with KSpace"); - dim = 0; - return &tables[0].cut; -} - /* ---------------------------------------------------------------------- */ void PairTableRX::getMixingWeights(int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index c6afe6a8d5..4f80872029 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -1,4 +1,4 @@ -/* ---------------------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov @@ -20,11 +20,11 @@ PairStyle(table/rx,PairTableRX) #ifndef LMP_PAIR_TABLE_RX_H #define LMP_PAIR_TABLE_RX_H -#include "pair.h" +#include "pair_table.h" namespace LAMMPS_NS { -class PairTableRX : public Pair { +class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); virtual ~PairTableRX(); @@ -32,43 +32,11 @@ class PairTableRX : public Pair { virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); - double init_one(int, int); - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - double single(int, int, int, int, double, double, double, double &); - void *extract(const char *, int &); + virtual double single(int, int, int, int, double, double, double, double &); protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - int tabstyle,tablength; - struct Table { - int ninput,rflag,fpflag,match,ntablebits; - int nshiftbits,nmask; - double rlo,rhi,fplo,fphi,cut; - double *rfile,*efile,*ffile; - double *e2file,*f2file; - double innersq,delta,invdelta,deltasq6; - double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2; - }; - int ntables; - Table *tables; - - int **tabindex; - - void allocate(); - void read_table(Table *, char *, char *); - void param_extract(Table *, char *); - void bcast_table(Table *); - void spline_table(Table *); - void compute_table(Table *); - void null_table(Table *); - void free_table(Table *); - void spline(double *, double *, int, double, double, double *); - double splint(double *, double *, double *, int, double); - int nspecies; char *site1, *site2; int isite1, isite2; diff --git a/src/pair_table.cpp b/src/pair_table.cpp index c4bc3e7dd2..1c6bfe128e 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -29,8 +29,6 @@ using namespace LAMMPS_NS; -enum{NONE,RLINEAR,RSQ,BMP}; - #define MAXLINE 1024 #define EPSILONR 1.0e-6 @@ -46,6 +44,8 @@ PairTable::PairTable(LAMMPS *lmp) : Pair(lmp) PairTable::~PairTable() { + if (copymode) return; + for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); diff --git a/src/pair_table.h b/src/pair_table.h index 358491f7cf..370efcec2f 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -37,11 +37,12 @@ class PairTable : public Pair { void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double single(int, int, int, int, double, double, double, double &); + virtual double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &); protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { @@ -66,8 +67,8 @@ class PairTable : public Pair { void compute_table(Table *); void null_table(Table *); void free_table(Table *); - void spline(double *, double *, int, double, double, double *); - double splint(double *, double *, double *, int, double); + static void spline(double *, double *, int, double, double, double *); + static double splint(double *, double *, double *, int, double); }; } From 3941fe9ab7488bf91fca7b6c529ad2c2cd7ba35b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 3 Jan 2017 16:42:24 -0700 Subject: [PATCH 051/439] fix compilation --- src/USER-DPD/pair_table_rx.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 4f80872029..00314ac424 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); - virtual ~PairTableRX(); + virtual ~PairTableRX() {} virtual void compute(int, int); void settings(int, char **); From a1ac2ae9b7570d27148064d90ea8051c7e30c75e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 4 Jan 2017 10:51:31 -0700 Subject: [PATCH 052/439] move enum to pair.h to avoid having it be replicated in several different locations --- src/pair.cpp | 2 -- src/pair.h | 2 ++ src/pair_table.h | 1 - 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index 5d73a592e8..f8ae641d2f 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -43,8 +43,6 @@ using namespace LAMMPS_NS; using namespace MathConst; -enum{NONE,RLINEAR,RSQ,BMP}; - // allocate space for static class instance variable and initialize it int Pair::instance_total = 0; diff --git a/src/pair.h b/src/pair.h index 3378115e49..fbb6d8408b 100644 --- a/src/pair.h +++ b/src/pair.h @@ -32,6 +32,8 @@ class Pair : protected Pointers { friend class Info; public: + enum{NONE,RLINEAR,RSQ,BMP}; + static int instance_total; // # of Pair classes ever instantiated double eng_vdwl,eng_coul; // accumulated energies diff --git a/src/pair_table.h b/src/pair_table.h index 370efcec2f..8d5dbdb28a 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -42,7 +42,6 @@ class PairTable : public Pair { protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { From 70927d08e734d418ed61f9492160ca23b65c6e6f Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 13:25:30 -0700 Subject: [PATCH 053/439] remove duplicate enum --- src/USER-DPD/pair_table_rx.h | 1 - 1 file changed, 1 deletion(-) diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 00314ac424..9dee5df266 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -35,7 +35,6 @@ class PairTableRX : public PairTable { virtual double single(int, int, int, int, double, double, double, double &); protected: - enum{LOOKUP,LINEAR,SPLINE,BITMAP}; int nspecies; char *site1, *site2; From ad1402562d70ffa4a03e150ed9246e8ae710c684 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 20:54:24 -0700 Subject: [PATCH 054/439] Revert "move enum to pair.h" This reverts commit a1ac2ae9b7570d27148064d90ea8051c7e30c75e. --- src/pair.cpp | 2 ++ src/pair.h | 2 -- src/pair_table.h | 1 + 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/pair.cpp b/src/pair.cpp index f8ae641d2f..5d73a592e8 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -43,6 +43,8 @@ using namespace LAMMPS_NS; using namespace MathConst; +enum{NONE,RLINEAR,RSQ,BMP}; + // allocate space for static class instance variable and initialize it int Pair::instance_total = 0; diff --git a/src/pair.h b/src/pair.h index fbb6d8408b..3378115e49 100644 --- a/src/pair.h +++ b/src/pair.h @@ -32,8 +32,6 @@ class Pair : protected Pointers { friend class Info; public: - enum{NONE,RLINEAR,RSQ,BMP}; - static int instance_total; // # of Pair classes ever instantiated double eng_vdwl,eng_coul; // accumulated energies diff --git a/src/pair_table.h b/src/pair_table.h index 8d5dbdb28a..370efcec2f 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -42,6 +42,7 @@ class PairTable : public Pair { protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { From d8ddef37ed5407a3723b854ffc8ae077fb4c9fc5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 20:56:37 -0700 Subject: [PATCH 055/439] put enum back in .cpp file see lammps/lammps#325 --- src/USER-DPD/pair_table_rx.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index c8d59c052d..e8f0e81057 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -31,6 +31,8 @@ using namespace LAMMPS_NS; +enum{NONE,RLINEAR,RSQ,BMP}; + #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) #else From 7201f003e57716ac7a14378127dc22fbc63954f1 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 5 Jan 2017 21:00:39 -0700 Subject: [PATCH 056/439] move another enum back see lammps/lammps#325 --- src/pair_table.cpp | 2 ++ src/pair_table.h | 1 - 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/pair_table.cpp b/src/pair_table.cpp index 1c6bfe128e..b36843ff44 100644 --- a/src/pair_table.cpp +++ b/src/pair_table.cpp @@ -29,6 +29,8 @@ using namespace LAMMPS_NS; +enum{NONE,RLINEAR,RSQ,BMP}; + #define MAXLINE 1024 #define EPSILONR 1.0e-6 diff --git a/src/pair_table.h b/src/pair_table.h index 370efcec2f..8d5dbdb28a 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -42,7 +42,6 @@ class PairTable : public Pair { protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - enum{NONE,RLINEAR,RSQ,BMP}; int tabstyle,tablength; struct Table { From d26f1403cdb70e88abd9f9d8dced12a3ef16bd51 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 15:22:52 -0700 Subject: [PATCH 057/439] fix race condition on rho the main bug here is the use of a local rho_i accumulator which later gets assigned back to rho[i]. in parallel, atomic additions can happen to rho[i] while the local accumulator is held; those atomic additions are lost when the accumulator is atomically assigned. we instead initialize the accumulator to zero and atomically add it back to rho[i]. --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 7cff630cb0..24502f875c 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -526,7 +526,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double ytmp = x(i,1); const double ztmp = x(i,2); - double rho_i = rho[i]; + double rho_i_contrib = 0.0; const int itype = type[i]; const int jnum = d_numneigh[i]; @@ -549,7 +549,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor = 1.0 - r_over_rcut; const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; - rho_i += factor; + rho_i_contrib += factor; if (NEWTON_PAIR || j < nlocal) a_rho[j] += factor; } else if (rsq < d_cutsq(itype,jtype)) { @@ -557,14 +557,14 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor = 1.0-sqrt(rsq)/rcut; const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; - rho_i += factor; + rho_i_contrib += factor; if (NEWTON_PAIR || j < nlocal) a_rho[j] += factor; } } } - a_rho[i] = rho_i; + a_rho[i] += rho_i_contrib; } /* ---------------------------------------------------------------------- */ From 6abefe7ef956621d52941fb2f1778665fd6a5e3d Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 6 Jan 2017 15:41:41 -0700 Subject: [PATCH 058/439] restarting PairTableRXKokkos as an exact copy of PairTableKokkos, now that it derives from PairTable --- src/KOKKOS/Install.sh | 4 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 241 ++++++++++------------------ src/KOKKOS/pair_table_rx_kokkos.h | 185 +++++---------------- 3 files changed, 128 insertions(+), 302 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index d796de5e2f..cfda7dbf94 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -195,8 +195,8 @@ action pair_vashishta_kokkos.cpp pair_vashishta.cpp action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h -#action pair_table_rx_kokkos.cpp pair_table_rx.cpp -#action pair_table_rx_kokkos.h pair_table_rx.h +action pair_table_rx_kokkos.cpp pair_table_rx.cpp +action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index bf32d1c14f..2ccdefd05d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -12,7 +12,7 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing author: Stan Moore (SNL) + Contributing author: Dan Ibanez (SNL) ------------------------------------------------------------------------- */ #include @@ -33,20 +33,13 @@ using namespace LAMMPS_NS; -enum{NONE,RLINEAR,RSQ,BMP}; -enum{FULL,HALFTHREAD,HALF}; - -#define MAXLINE 1024 - /* ---------------------------------------------------------------------- */ template -PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTableRX(lmp) +PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) { update_table = 0; atomKK = (AtomKokkos *) atom; - ntables = 0; - tables = NULL; execution_space = ExecutionSpaceFromDevice::space; datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; @@ -59,17 +52,12 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTableRX(lmp) template PairTableRXKokkos::~PairTableRXKokkos() { -/* for (int m = 0; m < ntables; m++) free_table(&tables[m]); - memory->sfree(tables); - - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(tabindex); - }*/ + if (copymode) return; delete h_table; + h_table = nullptr; delete d_table; - + d_table = nullptr; + copymode = true; //prevents base class destructor from running } /* ---------------------------------------------------------------------- */ @@ -98,7 +86,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; @@ -124,44 +111,44 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == FULL) { - PairComputeFunctor,FULL,false,S_TableRXCompute > + PairComputeFunctor,FULL,false,S_TableCompute > ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,false,S_TableRXCompute > + PairComputeFunctor,HALFTHREAD,false,S_TableCompute > ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,false,S_TableRXCompute > + PairComputeFunctor,HALF,false,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,false,S_TableRXCompute > + PairComputeFunctor,N2,false,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); } } else { if (neighflag == FULL) { - PairComputeFunctor,FULL,true,S_TableRXCompute > + PairComputeFunctor,FULL,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,true,S_TableRXCompute > + PairComputeFunctor,HALFTHREAD,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,true,S_TableRXCompute > + PairComputeFunctor,HALF,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,true,S_TableRXCompute > + PairComputeFunctor,N2,true,S_TableCompute > f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); @@ -191,27 +178,15 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); - //const Table* const tb = &tables[tabindex[itype][jtype]]; - - //if (rsq < d_table_const.innersq(tidx)) - // error->one(FLERR,"Pair distance < table inner cutoff"); - - if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); fpair = d_table_const.f(tidx,itable); } else if (Specialisation::TabStyle == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); } else if (Specialisation::TabStyle == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + @@ -237,26 +212,15 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c double evdwl; union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); - //const Table* const tb = &tables[tabindex[itype][jtype]]; - - //if (rsq < d_table_const.innersq(tidx)) - // error->one(FLERR,"Pair distance < table inner cutoff"); - if (Specialisation::TabStyle == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); evdwl = d_table_const.e(tidx,itable); } else if (Specialisation::TabStyle == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); } else if (Specialisation::TabStyle == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - //if (itable >= tlm1) - // error->one(FLERR,"Pair distance > table outer cutoff"); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + @@ -314,6 +278,8 @@ void PairTableRXKokkos::create_kokkos_tables() memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq"); } + + for(int i=0; i < ntables; i++) { Table* tb = &tables[i]; @@ -343,36 +309,69 @@ void PairTableRXKokkos::create_kokkos_tables() Kokkos::deep_copy(d_table->nshiftbits,h_table->nshiftbits); - Kokkos::deep_copy(d_table->nmask,h_table->nmask); - Kokkos::deep_copy(d_table->innersq,h_table->innersq); - Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); - Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); - Kokkos::deep_copy(d_table->rsq,h_table->rsq); - Kokkos::deep_copy(d_table->drsq,h_table->drsq); - Kokkos::deep_copy(d_table->e,h_table->e); - Kokkos::deep_copy(d_table->de,h_table->de); - Kokkos::deep_copy(d_table->f,h_table->f); - Kokkos::deep_copy(d_table->df,h_table->df); - Kokkos::deep_copy(d_table->e2,h_table->e2); - Kokkos::deep_copy(d_table->f2,h_table->f2); - Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); - d_table_const.nshiftbits = d_table->nshiftbits; + Kokkos::deep_copy(d_table->nmask,h_table->nmask); d_table_const.nmask = d_table->nmask; + Kokkos::deep_copy(d_table->innersq,h_table->innersq); d_table_const.innersq = d_table->innersq; + Kokkos::deep_copy(d_table->invdelta,h_table->invdelta); d_table_const.invdelta = d_table->invdelta; + Kokkos::deep_copy(d_table->deltasq6,h_table->deltasq6); d_table_const.deltasq6 = d_table->deltasq6; - d_table_const.rsq = d_table->rsq; - d_table_const.drsq = d_table->drsq; - d_table_const.e = d_table->e; - d_table_const.de = d_table->de; - d_table_const.f = d_table->f; - d_table_const.df = d_table->df; - d_table_const.e2 = d_table->e2; - d_table_const.f2 = d_table->f2; + if(tabstyle == LOOKUP) { + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + } + + if(tabstyle == LINEAR) { + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + d_table_const.rsq = d_table->rsq; + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + Kokkos::deep_copy(d_table->de,h_table->de); + d_table_const.de = d_table->de; + Kokkos::deep_copy(d_table->df,h_table->df); + d_table_const.df = d_table->df; + } + + if(tabstyle == SPLINE) { + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + d_table_const.rsq = d_table->rsq; + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + Kokkos::deep_copy(d_table->e2,h_table->e2); + d_table_const.e2 = d_table->e2; + Kokkos::deep_copy(d_table->f2,h_table->f2); + d_table_const.f2 = d_table->f2; + } + + if(tabstyle == BITMAP) { + Kokkos::deep_copy(d_table->rsq,h_table->rsq); + d_table_const.rsq = d_table->rsq; + Kokkos::deep_copy(d_table->e,h_table->e); + d_table_const.e = d_table->e; + Kokkos::deep_copy(d_table->f,h_table->f); + d_table_const.f = d_table->f; + Kokkos::deep_copy(d_table->de,h_table->de); + d_table_const.de = d_table->de; + Kokkos::deep_copy(d_table->df,h_table->df); + d_table_const.df = d_table->df; + Kokkos::deep_copy(d_table->drsq,h_table->drsq); + d_table_const.drsq = d_table->drsq; + } Kokkos::deep_copy(d_table->cutsq,h_table->cutsq); + d_table_const.cutsq = d_table->cutsq; + Kokkos::deep_copy(d_table->tabindex,h_table->tabindex); + d_table_const.tabindex = d_table->tabindex; + update_table = 0; } @@ -389,9 +388,9 @@ void PairTableRXKokkos::allocate() memory->create(setflag,nt,nt,"pair:setflag"); memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq"); memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex"); - d_table_const.cutsq = d_table->cutsq; d_table_const.tabindex = d_table->tabindex; + memset(&setflag[0][0],0,nt*nt*sizeof(int)); memset(&cutsq[0][0],0,nt*nt*sizeof(double)); memset(&tabindex[0][0],0,nt*nt*sizeof(int)); @@ -469,6 +468,17 @@ double PairTableRXKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } +/* ---------------------------------------------------------------------- + compute r,e,f vectors from splined values +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::compute_table(Table *tb) +{ + update_table = 1; + PairTable::compute_table(tb); +} + template void PairTableRXKokkos::init_style() { @@ -496,91 +506,6 @@ void PairTableRXKokkos::init_style() } } -/* -template template -KOKKOS_INLINE_FUNCTION -void PairTableRXKokkos:: -ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &fpair, - const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const -{ - const int EFLAG = eflag; - const int NEWTON_PAIR = newton_pair; - const int VFLAG = vflag_either; - - if (EFLAG) { - if (eflag_atom) { - E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul); - if (NEWTON_PAIR || i < nlocal) eatom[i] += epairhalf; - if (NEWTON_PAIR || j < nlocal) eatom[j] += epairhalf; - } - } - - if (VFLAG) { - const E_FLOAT v0 = delx*delx*fpair; - const E_FLOAT v1 = dely*dely*fpair; - const E_FLOAT v2 = delz*delz*fpair; - const E_FLOAT v3 = delx*dely*fpair; - const E_FLOAT v4 = delx*delz*fpair; - const E_FLOAT v5 = dely*delz*fpair; - - if (vflag_global) { - if (NEIGHFLAG) { - if (NEWTON_PAIR) { - ev.v[0] += v0; - ev.v[1] += v1; - ev.v[2] += v2; - ev.v[3] += v3; - ev.v[4] += v4; - ev.v[5] += v5; - } else { - if (i < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - if (j < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - } else { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - - if (vflag_atom) { - if (NEWTON_PAIR || i < nlocal) { - d_vatom(i,0) += 0.5*v0; - d_vatom(i,1) += 0.5*v1; - d_vatom(i,2) += 0.5*v2; - d_vatom(i,3) += 0.5*v3; - d_vatom(i,4) += 0.5*v4; - d_vatom(i,5) += 0.5*v5; - } - if (NEWTON_PAIR || (NEIGHFLAG && j < nlocal)) { - d_vatom(j,0) += 0.5*v0; - d_vatom(j,1) += 0.5*v1; - d_vatom(j,2) += 0.5*v2; - d_vatom(j,3) += 0.5*v3; - d_vatom(j,4) += 0.5*v4; - d_vatom(j,5) += 0.5*v5; - } - } - } -} -*/ template void PairTableRXKokkos::cleanup_copy() { // WHY needed: this prevents parent copy from deallocating any arrays diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index b379901201..c4e07d41d6 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -13,32 +13,21 @@ #ifdef PAIR_CLASS -PairStyle(table/rx/kk,PairTableRXKokkos) -PairStyle(table/rx/kk/device,PairTableRXKokkos) -PairStyle(table/rx/kk/host,PairTableRXKokkos) +PairStyle(table/rx/kk,PairTableKokkos) +PairStyle(table/rx/kk/device,PairTableKokkos) +PairStyle(table/rx/kk/host,PairTableKokkos) #else #ifndef LMP_PAIR_TABLE_RX_KOKKOS_H #define LMP_PAIR_TABLE_RX_KOKKOS_H -#include "pair_table_rx.h" -#include "pair_kokkos.h" -#include "neigh_list_kokkos.h" -#include "atom_kokkos.h" +#include "pair_table_kokkos.h" namespace LAMMPS_NS { -template -struct S_TableRXCompute { - enum {TabStyle = TABSTYLE}; -}; - -template -class PairTableRXComputeFunctor; - template -class PairTableRXKokkos : public PairTableRX { +class PairTableRXKokkos : public PairTable { public: enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; @@ -53,27 +42,14 @@ class PairTableRXKokkos : public PairTableRX { template void compute_style(int, int); - /*template - KOKKOS_FUNCTION - EV_FLOAT compute_item(const int& i, - const NeighListKokkos &list) const; -*/ void settings(int, char **); double init_one(int, int); + void init_style(); - protected: - enum{LOOKUP,LINEAR,SPLINE,BITMAP}; - int tabstyle,tablength; - /*struct TableDeviceConst { - typename ArrayTypes::t_ffloat_2d_randomread cutsq; - typename ArrayTypes::t_int_2d_randomread tabindex; - typename ArrayTypes::t_int_1d_randomread nshiftbits,nmask; - typename ArrayTypes::t_ffloat_1d_randomread innersq,invdelta,deltasq6; - typename ArrayTypes::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2; - };*/ - //Its faster not to use texture fetch if the number of tables is less than 32! + protected: + struct TableDeviceConst { typename ArrayTypes::t_ffloat_2d cutsq; typename ArrayTypes::t_int_2d tabindex; @@ -102,12 +78,12 @@ class PairTableRXKokkos : public PairTableRX { TableDevice* d_table; TableHost* h_table; - int **tabindex; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename ArrayTypes::t_ffloat_2d d_cutsq; - void allocate(); + virtual void allocate(); + void compute_table(Table *); typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; @@ -137,41 +113,41 @@ class PairTableRXKokkos : public PairTableRX { return 0; } - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; + friend class PairComputeFunctor >; friend void pair_virial_fdotr_compute(PairTableRXKokkos*); }; @@ -183,79 +159,4 @@ class PairTableRXKokkos : public PairTableRX { /* ERROR/WARNING messages: -E: Pair distance < table inner cutoff - -Two atoms are closer together than the pairwise table allows. - -E: Pair distance > table outer cutoff - -Two atoms are further apart than the pairwise table allows. - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Unknown table style in pair_style command - -Style of table is invalid for use with pair_style table command. - -E: Illegal number of pair table entries - -There must be at least 2 table entries. - -E: Invalid pair table length - -Length of read-in pair table is invalid - -E: Invalid pair table cutoff - -Cutoffs in pair_coeff command are not valid with read-in pair table. - -E: Bitmapped table in file does not match requested table - -Setting for bitmapped table in pair_coeff command must match table -in file exactly. - -E: All pair coeffs are not set - -All pair coefficients must be set in the data file or by the -pair_coeff command before running a simulation. - -E: Cannot open file %s - -The specified file cannot be opened. Check that the path and name are -correct. If the file is a compressed file, also check that the gzip -executable can be found and run. - -E: Did not find keyword in table file - -Keyword used in pair_coeff command was not found in table file. - -E: Bitmapped table is incorrect length in table file - -Number of table entries is not a correct power of 2. - -E: Invalid keyword in pair table parameters - -Keyword used in list of table parameters is not recognized. - -E: Pair table parameters did not set N - -List of pair table parameters must include N setting. - -E: Pair table cutoffs must all be equal to use with KSpace - -When using pair style table with a long-range KSpace solver, the -cutoffs for all atom type pairs must all be the same, since the -long-range solver starts at that cutoff. - -E: Cannot use chosen neighbor list style with lj/cut/kk - -That style is not supported by Kokkos. - - - - -*/ \ No newline at end of file + */ From f995bb43355f412709cf3420d4b215f39d8bbf61 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 6 Jan 2017 16:00:35 -0700 Subject: [PATCH 059/439] starting to add getMixingWeights some compile errors to work out --- src/KOKKOS/pair_table_rx_kokkos.cpp | 82 +++++++++++++++++++++++++++++ src/KOKKOS/pair_table_rx_kokkos.h | 5 ++ 2 files changed, 87 insertions(+) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 2ccdefd05d..54882ec3ce 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -33,6 +33,15 @@ using namespace LAMMPS_NS; +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + +#define OneFluidValue (-1) +#define isOneFluid(_site_) ( (_site_) == OneFluidValue ) + /* ---------------------------------------------------------------------- */ template @@ -516,6 +525,79 @@ void PairTableRXKokkos::cleanup_copy() { h_table=NULL; d_table=NULL; } +template +KOKKOS_INLINE_FUNCTION +void PairTableRXKokkos::getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &) { + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; + for (int ispecies = 0; ispecies < nspecies; ++ispecies){ + nTotal += dvector(ispecies,id); + nTotalOld += dvector(ispecies+nspecies,id); + } + if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); + + if (isOneFluid(isite1) == false){ + nMoleculesOld1 = dvector(isite1+nspecies,id); + nMolecules1 = dvector(isite1,id); + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; + } + if (isOneFluid(isite2) == false){ + nMoleculesOld2 = dvector(isite2+nspecies,id); + nMolecules2 = dvector(isite2,id); + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; + } + + if (isOneFluid(isite1) || isOneFluid(isite2)){ + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; + + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if (isite1 == ispecies || isite2 == ispecies) continue; + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); + fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld; + fractionOFA += dvector(ispecies,id)/nTotal; + } + if(isOneFluid(isite1)){ + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; + } + if(isOneFluid(isite2)){ + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; + } + } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} + namespace LAMMPS_NS { template class PairTableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index c4e07d41d6..1878faf16c 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -30,6 +30,8 @@ template class PairTableRXKokkos : public PairTable { public: + using DAT = ArrayTypes; + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; enum {COUL_FLAG=0}; typedef DeviceType device_type; @@ -150,6 +152,9 @@ class PairTableRXKokkos : public PairTable { friend class PairComputeFunctor >; friend void pair_virial_fdotr_compute(PairTableRXKokkos*); + + KOKKOS_INLINE_FUNCTION + void getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &); }; } From 21cde6261aa476d59e32788b036195c7ebb98498 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 12:29:15 -0700 Subject: [PATCH 060/439] add member variables from PairTableRX --- src/KOKKOS/pair_table_rx_kokkos.cpp | 5 ++++- src/KOKKOS/pair_table_rx_kokkos.h | 9 ++++++++- 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 54882ec3ce..83fcb2ce1d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -527,7 +527,10 @@ void PairTableRXKokkos::cleanup_copy() { template KOKKOS_INLINE_FUNCTION -void PairTableRXKokkos::getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &) { +void PairTableRXKokkos::getMixingWeights( + typename DAT::t_float_2d_randomread dvector, int id, + double &mixWtSite1old, double &mixWtSite2old, + double &mixWtSite1, double &mixWtSite2) { double fractionOFAold, fractionOFA; double fractionOld1, fraction1; double fractionOld2, fraction2; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 1878faf16c..0d8a8f151e 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -153,8 +153,15 @@ class PairTableRXKokkos : public PairTable { friend void pair_virial_fdotr_compute(PairTableRXKokkos*); + /* PairTableRX members */ + + int nspecies; + char *site1, *site2; + int isite1, isite2; + bool fractionalWeighting; + KOKKOS_INLINE_FUNCTION - void getMixingWeights(typename DAT::t_float_2d_randomread dvector, int, double &, double &, double &, double &); + void getMixingWeights(typename DAT::t_float_2d_randomread, int, double &, double &, double &, double &); }; } From afbc6fc628b68baae2286c1c953a29dd78f1779e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 13:17:23 -0700 Subject: [PATCH 061/439] added coeff, settings, single, fix compile --- src/KOKKOS/pair_table_rx_kokkos.cpp | 228 +++++++++++++++++++++++++++- src/KOKKOS/pair_table_rx_kokkos.h | 6 +- 2 files changed, 232 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 83fcb2ce1d..5a71739b6d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -30,9 +30,12 @@ #include "memory.h" #include "error.h" #include "atom_masks.h" +#include "fix.h" using namespace LAMMPS_NS; +enum{NONE,RLINEAR,RSQ,BMP}; + #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) #else @@ -54,6 +57,7 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; h_table = new TableHost(); d_table = new TableDevice(); + fractionalWeighting = true; } /* ---------------------------------------------------------------------- */ @@ -435,6 +439,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) else if (strcmp(arg[iarg],"msm") == 0) msmflag = 1; else if (strcmp(arg[iarg],"dispersion") == 0) dispersionflag = 1; else if (strcmp(arg[iarg],"tip4p") == 0) tip4pflag = 1; + else if (strcmp(arg[iarg],"fractional") == 0) fractionalWeighting = true; + else if (strcmp(arg[iarg],"molecular") == 0) fractionalWeighting = false; else error->all(FLERR,"Illegal pair_style command"); iarg++; } @@ -459,6 +465,148 @@ void PairTableRXKokkos::settings(int narg, char **arg) tables = NULL; } +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +template +void PairTableRXKokkos::coeff(int narg, char **arg) +{ + if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_coeff command"); + if (!allocated) allocate(); + + bool rx_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strncmp(modify->fix[i]->style,"rx",2) == 0) rx_flag = true; + if (!rx_flag) error->all(FLERR,"PairTableRX requires a fix rx command."); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + int me; + MPI_Comm_rank(world,&me); + tables = (Table *) + memory->srealloc(tables,(ntables+1)*sizeof(Table),"pair:tables"); + Table *tb = &tables[ntables]; + null_table(tb); + if (me == 0) read_table(tb,arg[2],arg[3]); + bcast_table(tb); + + nspecies = atom->nspecies_dpd; + if(nspecies==0) error->all(FLERR,"There are no rx species specified."); + int n; + n = strlen(arg[3]) + 1; + site1 = new char[n]; + strcpy(site1,arg[4]); + + int ispecies; + for (ispecies = 0; ispecies < nspecies; ispecies++){ + if (strcmp(site1,&atom->dname[ispecies][0]) == 0) break; + } + if (ispecies == nspecies && strcmp(site1,"1fluid") != 0) + error->all(FLERR,"Site1 name not recognized in pair coefficients"); + + n = strlen(arg[4]) + 1; + site2 = new char[n]; + strcpy(site2,arg[5]); + + for (ispecies = 0; ispecies < nspecies; ispecies++){ + if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break; + } + if (ispecies == nspecies && strcmp(site2,"1fluid") != 0) + error->all(FLERR,"Site2 name not recognized in pair coefficients"); + + // set table cutoff + + if (narg == 7) tb->cut = force->numeric(FLERR,arg[6]); + else if (tb->rflag) tb->cut = tb->rhi; + else tb->cut = tb->rfile[tb->ninput-1]; + + // error check on table parameters + // insure cutoff is within table + // for BITMAP tables, file values can be in non-ascending order + + if (tb->ninput <= 1) error->one(FLERR,"Invalid pair table length"); + double rlo,rhi; + if (tb->rflag == 0) { + rlo = tb->rfile[0]; + rhi = tb->rfile[tb->ninput-1]; + } else { + rlo = tb->rlo; + rhi = tb->rhi; + } + if (tb->cut <= rlo || tb->cut > rhi) + error->all(FLERR,"Invalid pair table cutoff"); + if (rlo <= 0.0) error->all(FLERR,"Invalid pair table cutoff"); + + // match = 1 if don't need to spline read-in tables + // this is only the case if r values needed by final tables + // exactly match r values read from file + // for tabstyle SPLINE, always need to build spline tables + + tb->match = 0; + if (tabstyle == LINEAR && tb->ninput == tablength && + tb->rflag == RSQ && tb->rhi == tb->cut) tb->match = 1; + if (tabstyle == BITMAP && tb->ninput == 1 << tablength && + tb->rflag == BMP && tb->rhi == tb->cut) tb->match = 1; + if (tb->rflag == BMP && tb->match == 0) + error->all(FLERR,"Bitmapped table in file does not match requested table"); + + // spline read-in values and compute r,e,f vectors within table + + if (tb->match == 0) spline_table(tb); + compute_table(tb); + + // store ptr to table in tabindex + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + tabindex[i][j] = ntables; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Illegal pair_coeff command"); + ntables++; + + { + if ( strcmp(site1,"1fluid") == 0 ) + isite1 = OneFluidValue; + else { + isite1 = nspecies; + + for (int k = 0; k < nspecies; k++){ + if (strcmp(site1, atom->dname[k]) == 0){ + isite1 = k; + break; + } + } + + if (isite1 == nspecies) error->all(FLERR,"isite1 == nspecies"); + } + + if ( strcmp(site2,"1fluid") == 0 ) + isite2 = OneFluidValue; + else { + isite2 = nspecies; + + for (int k = 0; k < nspecies; k++){ + if (strcmp(site2, atom->dname[k]) == 0){ + isite2 = ispecies; + break; + } + } + + if (isite2 == nspecies) + error->all(FLERR,"isite2 == nspecies"); + } + } + +} + /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ @@ -477,6 +625,82 @@ double PairTableRXKokkos::init_one(int i, int j) return tables[tabindex[i][j]].cut; } +/* ---------------------------------------------------------------------- */ + +template +double PairTableRXKokkos::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + int itable; + double fraction,value,a,b,phi; + int tlm1 = tablength - 1; + + Table *tb = &tables[tabindex[itype][jtype]]; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + + fraction = 0.0; + a = 0.0; + b = 0.0; + + typename ArrayTypes::t_float_2d_randomread h_dvector = + atomKK->k_dvector.view(); + getMixingWeights(h_dvector,i,mixWtSite1old_i,mixWtSite2old_i, + mixWtSite1_i,mixWtSite2_i); + getMixingWeights(h_dvector,j,mixWtSite1old_j,mixWtSite2old_j, + mixWtSite1_j,mixWtSite2_j); + + if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); + + if (tabstyle == LOOKUP) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fforce = factor_lj * tb->f[itable]; + } else if (tabstyle == LINEAR) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + fraction = (rsq - tb->rsq[itable]) * tb->invdelta; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } else if (tabstyle == SPLINE) { + itable = static_cast ((rsq-tb->innersq) * tb->invdelta); + if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff"); + b = (rsq - tb->rsq[itable]) * tb->invdelta; + a = 1.0 - b; + value = a * tb->f[itable] + b * tb->f[itable+1] + + ((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) * + tb->deltasq6; + fforce = factor_lj * value; + } else { + union_int_float_t rsq_lookup; + rsq_lookup.f = rsq; + itable = rsq_lookup.i & tb->nmask; + itable >>= tb->nshiftbits; + fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable]; + value = tb->f[itable] + fraction*tb->df[itable]; + fforce = factor_lj * value; + } + + if (isite1 == isite2) fforce = sqrt(mixWtSite1_i*mixWtSite2_j)*fforce; + else fforce = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*fforce; + + if (tabstyle == LOOKUP) + phi = tb->e[itable]; + else if (tabstyle == LINEAR || tabstyle == BITMAP) + phi = tb->e[itable] + fraction*tb->de[itable]; + else + phi = a * tb->e[itable] + b * tb->e[itable+1] + + ((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6; + + if (isite1 == isite2) phi = sqrt(mixWtSite1_i*mixWtSite2_j)*phi; + else phi = (sqrt(mixWtSite1_i*mixWtSite2_j) + sqrt(mixWtSite2_i*mixWtSite1_j))*phi; + + return factor_lj*phi; +} + /* ---------------------------------------------------------------------- compute r,e,f vectors from splined values ------------------------------------------------------------------------- */ @@ -526,9 +750,11 @@ void PairTableRXKokkos::cleanup_copy() { } template +template KOKKOS_INLINE_FUNCTION void PairTableRXKokkos::getMixingWeights( - typename DAT::t_float_2d_randomread dvector, int id, + typename ArrayTypes::t_float_2d_randomread dvector, + int id, double &mixWtSite1old, double &mixWtSite2old, double &mixWtSite1, double &mixWtSite2) { double fractionOFAold, fractionOFA; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 0d8a8f151e..de6de61429 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -45,7 +45,9 @@ class PairTableRXKokkos : public PairTable { void compute_style(int, int); void settings(int, char **); + void coeff(int, char **); double init_one(int, int); + virtual double single(int, int, int, int, double, double, double, double &); void init_style(); @@ -160,8 +162,10 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; + template KOKKOS_INLINE_FUNCTION - void getMixingWeights(typename DAT::t_float_2d_randomread, int, double &, double &, double &, double &); + void getMixingWeights(typename ArrayTypes::t_float_2d_randomread, + int, double &, double &, double &, double &); }; } From 4d5abe64d5cef0e1299bc7d43ac4482f25333d4f Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 14:04:03 -0700 Subject: [PATCH 062/439] draft compute_fpair for PairTableRXKokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 21 ++++++++++++++++++--- src/KOKKOS/pair_table_rx_kokkos.h | 5 +++++ 2 files changed, 23 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 5a71739b6d..bb6c034dc0 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -53,7 +53,7 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) update_table = 0; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DVECTOR_MASK; datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; h_table = new TableHost(); d_table = new TableDevice(); @@ -121,6 +121,19 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) d_cutsq = d_table->cutsq; // loop over neighbors of my atoms + const int ntotal = atom->nlocal + atom->nghost; + mixWtSite1old_ = Kokkos::View("PairTableRxKokkos::mixWtSite1old", ntotal); + mixWtSite2old_ = Kokkos::View("PairTableRxKokkos::mixWtSite2old", ntotal); + mixWtSite1_ = Kokkos::View("PairTableRxKokkos::mixWtSite1", ntotal); + mixWtSite2_ = Kokkos::View("PairTableRxKokkos::mixWtSite2", ntotal); + + typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); + + Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { + getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), + mixWtSite1_(i), mixWtSite2_(i)); + }); + EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == FULL) { @@ -186,8 +199,6 @@ template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableRXKokkos:: compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); @@ -212,6 +223,9 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); } + if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)); + else fpair *= (sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)) + + sqrt(mixWtSite2old_(i) * mixWtSite1old_(j))); return fpair; } @@ -646,6 +660,7 @@ double PairTableRXKokkos::single(int i, int j, int itype, int jtype, a = 0.0; b = 0.0; + atomKK->k_dvector.template sync(); typename ArrayTypes::t_float_2d_randomread h_dvector = atomKK->k_dvector.view(); getMixingWeights(h_dvector,i,mixWtSite1old_i,mixWtSite2old_i, diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index de6de61429..a0d937549f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -166,6 +166,11 @@ class PairTableRXKokkos : public PairTable { KOKKOS_INLINE_FUNCTION void getMixingWeights(typename ArrayTypes::t_float_2d_randomread, int, double &, double &, double &, double &); + + Kokkos::View mixWtSite1old_; + Kokkos::View mixWtSite2old_; + Kokkos::View mixWtSite1_; + Kokkos::View mixWtSite2_; }; } From c877c07491e32160f42dbde04a7e34e5f6637b57 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 16:21:32 -0700 Subject: [PATCH 063/439] progress towards custom compute functor which is needed to handle uCG contributions. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 220 ++++++++++++++++++++++++++-- src/KOKKOS/pair_table_rx_kokkos.h | 76 +++++----- 2 files changed, 237 insertions(+), 59 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index bb6c034dc0..cc0a416ad9 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -90,6 +90,195 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) compute_style(eflag_in,vflag_in); } +template +template +PairTableRXKokkos::Full::Functor( + PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): + c(*c_ptr),f(c.f),list(*list_ptr) +{} + +template +template +PairTableRXKokkos::Full::~Functor() { + c.cleanup_copy(); + list.clean_copy(); +} + +template +template +template +KOKKOS_INLINE_FUNCTION +EV_FLOAT +PairTableRXKokkos::Functor:: +compute_item(const int& ii) { + EV_FLOAT ev; + const int i = list.d_ilist[ii]; + const X_FLOAT xtmp = c.x(i,0); + const X_FLOAT ytmp = c.x(i,1); + const X_FLOAT ztmp = c.x(i,2); + const int itype = c.type(i); + + const AtomNeighborsConst jlist = list.get_neighbors_const(i); + const int jnum = list.d_numneigh[i]; + + double uCG_i = 0.0; + double uCGnew_i = 0.0; + double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; + + double mixWtSite1old_i = mixWtSite1old(i); + double mixWtSite2old_i = mixWtSite2old(i); + double mixWtSite1_i = mixWtSite1(i); + double mixWtSite2_i = mixWtSite2(i); + + for (int jj = 0; jj < jnum; jj++) { + int j = jlist(jj); + const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; + j &= NEIGHMASK; + + const X_FLOAT delx = xtmp - c.x(j,0); + const X_FLOAT dely = ytmp - c.x(j,1); + const X_FLOAT delz = ztmp - c.x(j,2); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + const int jtype = c.type(j); + + if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { + double mixWtSite1old_j = mixWtSite1old[j]; + double mixWtSite2old_j = mixWtSite2old[j]; + double mixWtSite1_j = mixWtSite1[j]; + double mixWtSite2_j = mixWtSite2[j]; + + const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + + bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && + (NEWTON_PAIR || j < c.nlocal); + if (do_half) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } + + auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); + + double evdwlOld; + if (isite1 == isite2) { + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; + } else { + evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + + sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; + evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + + sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; + } + evdwlOld *= factor_lj; + evdwl *= factor_lj; + + uCG_i += 0.5*evdwlOld; + if (do_half) uCG(j) += 0.5*evdwlOld; + + uCGnew_i += 0.5*evdwl; + if (do_half) uCGnew(j) += 0.5*evdwl; + evdwl = evdwlOld; + + ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; + + if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + + uCG(i) += uCG_i; + uCGnew(i) += uCGnew_i; + + f(i,0) += fx_i; + f(i,1) += fy_i; + f(i,2) += fz_i; + + return ev; +} + +template +template +KOKKOS_INLINE_FUNCTION +void +PairTableRXKokkos::Functor:: +ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const +{ + const int EFLAG = c.eflag; + const int NEWTON_PAIR = c.newton_pair; + const int VFLAG = c.vflag_either; + + if (VFLAG) { + const E_FLOAT v0 = delx*delx*fpair; + const E_FLOAT v1 = dely*dely*fpair; + const E_FLOAT v2 = delz*delz*fpair; + const E_FLOAT v3 = delx*dely*fpair; + const E_FLOAT v4 = delx*delz*fpair; + const E_FLOAT v5 = dely*delz*fpair; + + if (c.vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } +} + +template +template +KOKKOS_INLINE_FUNCTION +void +PairTableRXKokkos::Functor:: +operator()(const int i) const { + if (c.newton_pair) compute_item<0,1>(i); + else compute_item<0,0>(i); +} + +template +template +KOKKOS_INLINE_FUNCTION +void +PairTableRXKokkos::Functor:: +operator()(const int i, value_type &energy_virial) const { + if (c.newton_pair) energy_virial += compute_item<1,1>(i); + else energy_virial += compute_item<1,0>(i); +} + template template void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) @@ -102,9 +291,10 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; + if (eflag_atom) error->all(FLERR, "pair table/rx/kk does not handle eflag_atom\n"); + if (vflag_atom) error->all(FLERR, "pair table/rx/kk does not handle vflag_atom\n"); + atomKK->sync(execution_space,datamask_read); - //k_cutsq.template sync(); - //k_params.template sync(); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); @@ -122,10 +312,10 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) // loop over neighbors of my atoms const int ntotal = atom->nlocal + atom->nghost; - mixWtSite1old_ = Kokkos::View("PairTableRxKokkos::mixWtSite1old", ntotal); - mixWtSite2old_ = Kokkos::View("PairTableRxKokkos::mixWtSite2old", ntotal); - mixWtSite1_ = Kokkos::View("PairTableRxKokkos::mixWtSite1", ntotal); - mixWtSite2_ = Kokkos::View("PairTableRxKokkos::mixWtSite2", ntotal); + mixWtSite1old_ = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); + mixWtSite2old_ = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); + mixWtSite1_ = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); + mixWtSite2_ = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); @@ -195,21 +385,21 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) } template -template +template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableRXKokkos:: compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); - if (Specialisation::TabStyle == LOOKUP) { + if (TABSTYLE == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); fpair = d_table_const.f(tidx,itable); - } else if (Specialisation::TabStyle == LINEAR) { + } else if (TABSTYLE == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } else if (Specialisation::TabStyle == SPLINE) { + } else if (TABSTYLE == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; @@ -230,23 +420,21 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c } template -template +template KOKKOS_INLINE_FUNCTION F_FLOAT PairTableRXKokkos:: compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - (void) i; - (void) j; double evdwl; union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); - if (Specialisation::TabStyle == LOOKUP) { + if (TABSTYLE == LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); evdwl = d_table_const.e(tidx,itable); - } else if (Specialisation::TabStyle == LINEAR) { + } else if (TABSTYLE == LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } else if (Specialisation::TabStyle == SPLINE) { + } else if (TABSTYLE == SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index a0d937549f..f717dc3f8a 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -33,7 +33,6 @@ class PairTableRXKokkos : public PairTable { using DAT = ArrayTypes; enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; - enum {COUL_FLAG=0}; typedef DeviceType device_type; PairTableRXKokkos(class LAMMPS *); @@ -111,48 +110,6 @@ class PairTableRXKokkos : public PairTable { KOKKOS_INLINE_FUNCTION F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - return 0; - } - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend class PairComputeFunctor >; - friend void pair_virial_fdotr_compute(PairTableRXKokkos*); /* PairTableRX members */ @@ -171,6 +128,39 @@ class PairTableRXKokkos : public PairTable { Kokkos::View mixWtSite2old_; Kokkos::View mixWtSite1_; Kokkos::View mixWtSite2_; + + /* a duplicate of PairComputeFunctor to deal with uCG */ + template + struct Functor { + using device_type = DeviceType; + typedef EV_FLOAT value_type; + PairTableRXKokkos c; + // arrays are atomic for Half(Thread) neighbor style + Kokkos::View::value> > f; + Kokkos::View::value> > uCG; + Kokkos::View::value> > uCGnew; + NeighListKokkos list; + Functor(PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr); + ~Functor(); + KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { + return j >> SBBITS & 3; + } + template + KOKKOS_INLINE_FUNCTION + EV_FLOAT compute_item(const int&, + const NeighListKokkos&, const NoCoulTag&) const; + KOKKOS_INLINE_FUNCTION + ev_tally(EV_FLOAT &ev, const int &i, const int &j, + const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, + const F_FLOAT &dely, const F_FLOAT &delz) const + KOKKOS_INLINE_FUNCTION + void operator()(const int) const; + KOKKOS_INLINE_FUNCTION + void operator()(const int, value_type&) const; + }; }; } From e4673d7fa80b40dca606c4cf85f92e2f6d2b098b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 9 Jan 2017 16:36:25 -0700 Subject: [PATCH 064/439] fix compilation --- src/KOKKOS/pair_table_rx_kokkos.cpp | 52 +++++++++++++---------------- src/KOKKOS/pair_table_rx_kokkos.h | 10 +++--- 2 files changed, 28 insertions(+), 34 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index cc0a416ad9..26e335fcff 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -92,14 +92,14 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) template template -PairTableRXKokkos::Full::Functor( +PairTableRXKokkos::Functor::Functor( PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): c(*c_ptr),f(c.f),list(*list_ptr) {} template template -PairTableRXKokkos::Full::~Functor() { +PairTableRXKokkos::Functor::~Functor() { c.cleanup_copy(); list.clean_copy(); } @@ -110,7 +110,7 @@ template KOKKOS_INLINE_FUNCTION EV_FLOAT PairTableRXKokkos::Functor:: -compute_item(const int& ii) { +compute_item(const int& ii) const { EV_FLOAT ev; const int i = list.d_ilist[ii]; const X_FLOAT xtmp = c.x(i,0); @@ -125,10 +125,10 @@ compute_item(const int& ii) { double uCGnew_i = 0.0; double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; - double mixWtSite1old_i = mixWtSite1old(i); - double mixWtSite2old_i = mixWtSite2old(i); - double mixWtSite1_i = mixWtSite1(i); - double mixWtSite2_i = mixWtSite2(i); + double mixWtSite1old_i = c.mixWtSite1old_(i); + double mixWtSite2old_i = c.mixWtSite2old_(i); + double mixWtSite1_i = c.mixWtSite1_(i); + double mixWtSite2_i = c.mixWtSite2_(i); for (int jj = 0; jj < jnum; jj++) { int j = jlist(jj); @@ -142,12 +142,12 @@ compute_item(const int& ii) { const int jtype = c.type(j); if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { - double mixWtSite1old_j = mixWtSite1old[j]; - double mixWtSite2old_j = mixWtSite2old[j]; - double mixWtSite1_j = mixWtSite1[j]; - double mixWtSite2_j = mixWtSite2[j]; + double mixWtSite1old_j = c.mixWtSite1old_(j); + double mixWtSite2old_j = c.mixWtSite2old_(j); + double mixWtSite1_j = c.mixWtSite1_(j); + double mixWtSite2_j = c.mixWtSite2_(j); - const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); + const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); fx_i += delx*fpair; fy_i += dely*fpair; @@ -164,7 +164,7 @@ compute_item(const int& ii) { auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); double evdwlOld; - if (isite1 == isite2) { + if (c.isite1 == c.isite2) { evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; } else { @@ -324,48 +324,42 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) mixWtSite1_(i), mixWtSite2_(i)); }); + if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); + EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == FULL) { - PairComputeFunctor,FULL,false,S_TableCompute > - ff(this,(NeighListKokkos*) list); + Functor ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,false,S_TableCompute > - ff(this,(NeighListKokkos*) list); + Functor ff(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); else Kokkos::parallel_for(list->inum,ff); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,false,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,false,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); } } else { if (neighflag == FULL) { - PairComputeFunctor,FULL,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALFTHREAD) { - PairComputeFunctor,HALFTHREAD,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == HALF) { - PairComputeFunctor,HALF,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); else Kokkos::parallel_for(list->inum,f); } else if (neighflag == N2) { - PairComputeFunctor,N2,true,S_TableCompute > - f(this,(NeighListKokkos*) list); + Functor f(this,(NeighListKokkos*) list); if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); else Kokkos::parallel_for(nlocal,f); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index f717dc3f8a..c468461263 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -102,11 +102,11 @@ class PairTableRXKokkos : public PairTable { void create_kokkos_tables(); void cleanup_copy(); - template + template KOKKOS_INLINE_FUNCTION F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - template + template KOKKOS_INLINE_FUNCTION F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; @@ -150,12 +150,12 @@ class PairTableRXKokkos : public PairTable { } template KOKKOS_INLINE_FUNCTION - EV_FLOAT compute_item(const int&, - const NeighListKokkos&, const NoCoulTag&) const; + EV_FLOAT compute_item(const int&) const; KOKKOS_INLINE_FUNCTION + void ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, - const F_FLOAT &dely, const F_FLOAT &delz) const + const F_FLOAT &dely, const F_FLOAT &delz) const; KOKKOS_INLINE_FUNCTION void operator()(const int) const; KOKKOS_INLINE_FUNCTION From 5d5751be190b198c8e8c48526d40217e0c443255 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 12:38:48 -0700 Subject: [PATCH 065/439] fix class name in PAIR_CLASS setup --- src/KOKKOS/pair_table_rx_kokkos.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index c468461263..de9ae20e35 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -13,9 +13,9 @@ #ifdef PAIR_CLASS -PairStyle(table/rx/kk,PairTableKokkos) -PairStyle(table/rx/kk/device,PairTableKokkos) -PairStyle(table/rx/kk/host,PairTableKokkos) +PairStyle(table/rx/kk,PairTableRXKokkos) +PairStyle(table/rx/kk/device,PairTableRXKokkos) +PairStyle(table/rx/kk/host,PairTableRXKokkos) #else From 55aa91be6b88670dc16658883e30bfe0710e695e Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 13:07:22 -0700 Subject: [PATCH 066/439] copy uCG and uCGnew correctly --- src/KOKKOS/pair_table_rx_kokkos.cpp | 9 ++++++--- src/KOKKOS/pair_table_rx_kokkos.h | 2 ++ 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 26e335fcff..0cb2f11efc 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -53,8 +53,9 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) update_table = 0; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; - datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DVECTOR_MASK; - datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK; + datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | + DVECTOR_MASK | UCG_MASK | UCGNEW_MASK; + datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK; h_table = new TableHost(); d_table = new TableDevice(); fractionalWeighting = true; @@ -94,7 +95,7 @@ template template PairTableRXKokkos::Functor::Functor( PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): - c(*c_ptr),f(c.f),list(*list_ptr) + c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) {} template @@ -301,6 +302,8 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) x = c_x = atomKK->k_x.view(); f = atomKK->k_f.view(); type = atomKK->k_type.view(); + uCG = atomKK->k_uCG.view(); + uCGnew = atomKK->k_uCGnew.view(); nlocal = atom->nlocal; nall = atom->nlocal + atom->nghost; special_lj[0] = force->special_lj[0]; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index de9ae20e35..ad8071800f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -92,6 +92,8 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_x_array_const c_x; typename ArrayTypes::t_f_array f; typename ArrayTypes::t_int_1d_randomread type; + typename ArrayTypes::t_efloat_1d uCG; + typename ArrayTypes::t_efloat_1d uCGnew; typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; From d65676e981bdb5d8a9cc2c4dad9c8dfb09ea1d74 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 10 Jan 2017 16:08:55 -0700 Subject: [PATCH 067/439] make everything public to appease NVCC --- src/KOKKOS/pair_table_rx_kokkos.h | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index ad8071800f..ed0f0c2eb2 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -50,9 +50,6 @@ class PairTableRXKokkos : public PairTable { void init_style(); - - protected: - struct TableDeviceConst { typename ArrayTypes::t_ffloat_2d cutsq; typename ArrayTypes::t_int_2d tabindex; @@ -97,7 +94,6 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; - protected: int nlocal,nall,eflag,vflag,neighflag,newton_pair; int update_table; @@ -163,6 +159,7 @@ class PairTableRXKokkos : public PairTable { KOKKOS_INLINE_FUNCTION void operator()(const int, value_type&) const; }; + }; } From 6a9a0e8c334f60ccc8a6e4a8ff19308cac09a156 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 09:25:13 -0700 Subject: [PATCH 068/439] tracking down some invalid reads... --- src/KOKKOS/Install.sh | 4 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 252 ++++++++++++++-------------- src/KOKKOS/pair_table_rx_kokkos.h | 4 +- 3 files changed, 129 insertions(+), 131 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index cfda7dbf94..e76f62d65d 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -touch ../accelerator_kokkos.h -touch ../memory.h +#touch ../accelerator_kokkos.h +#touch ../memory.h # list of files with optional dependcies diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 0cb2f11efc..6c7c7b0efe 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -94,15 +94,15 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) template template PairTableRXKokkos::Functor::Functor( - PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr): - c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) + PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: +//c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) {} template template PairTableRXKokkos::Functor::~Functor() { - c.cleanup_copy(); - list.clean_copy(); +//c.cleanup_copy(); +//list.clean_copy(); } template @@ -113,89 +113,89 @@ EV_FLOAT PairTableRXKokkos::Functor:: compute_item(const int& ii) const { EV_FLOAT ev; - const int i = list.d_ilist[ii]; - const X_FLOAT xtmp = c.x(i,0); - const X_FLOAT ytmp = c.x(i,1); - const X_FLOAT ztmp = c.x(i,2); - const int itype = c.type(i); +//const int i = list.d_ilist[ii]; +//const X_FLOAT xtmp = c.x(i,0); +//const X_FLOAT ytmp = c.x(i,1); +//const X_FLOAT ztmp = c.x(i,2); +//const int itype = c.type(i); - const AtomNeighborsConst jlist = list.get_neighbors_const(i); - const int jnum = list.d_numneigh[i]; +//const AtomNeighborsConst jlist = list.get_neighbors_const(i); +//const int jnum = list.d_numneigh[i]; - double uCG_i = 0.0; - double uCGnew_i = 0.0; - double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; +//double uCG_i = 0.0; +//double uCGnew_i = 0.0; +//double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; - double mixWtSite1old_i = c.mixWtSite1old_(i); - double mixWtSite2old_i = c.mixWtSite2old_(i); - double mixWtSite1_i = c.mixWtSite1_(i); - double mixWtSite2_i = c.mixWtSite2_(i); +//double mixWtSite1old_i = c.mixWtSite1old_(i); +//double mixWtSite2old_i = c.mixWtSite2old_(i); +//double mixWtSite1_i = c.mixWtSite1_(i); +//double mixWtSite2_i = c.mixWtSite2_(i); - for (int jj = 0; jj < jnum; jj++) { - int j = jlist(jj); - const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; - j &= NEIGHMASK; +//for (int jj = 0; jj < jnum; jj++) { +// int j = jlist(jj); +// const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; +// j &= NEIGHMASK; - const X_FLOAT delx = xtmp - c.x(j,0); - const X_FLOAT dely = ytmp - c.x(j,1); - const X_FLOAT delz = ztmp - c.x(j,2); - const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; - const int jtype = c.type(j); +// const X_FLOAT delx = xtmp - c.x(j,0); +// const X_FLOAT dely = ytmp - c.x(j,1); +// const X_FLOAT delz = ztmp - c.x(j,2); +// const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; +// const int jtype = c.type(j); - if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { - double mixWtSite1old_j = c.mixWtSite1old_(j); - double mixWtSite2old_j = c.mixWtSite2old_(j); - double mixWtSite1_j = c.mixWtSite1_(j); - double mixWtSite2_j = c.mixWtSite2_(j); +// if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { +// double mixWtSite1old_j = c.mixWtSite1old_(j); +// double mixWtSite2old_j = c.mixWtSite2old_(j); +// double mixWtSite1_j = c.mixWtSite1_(j); +// double mixWtSite2_j = c.mixWtSite2_(j); - const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); +// const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); - fx_i += delx*fpair; - fy_i += dely*fpair; - fz_i += delz*fpair; +// fx_i += delx*fpair; +// fy_i += dely*fpair; +// fz_i += delz*fpair; - bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && - (NEWTON_PAIR || j < c.nlocal); - if (do_half) { - f(j,0) -= delx*fpair; - f(j,1) -= dely*fpair; - f(j,2) -= delz*fpair; - } +// bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && +// (NEWTON_PAIR || j < c.nlocal); +// if (do_half) { +// f(j,0) -= delx*fpair; +// f(j,1) -= dely*fpair; +// f(j,2) -= delz*fpair; +// } - auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); +// auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); - double evdwlOld; - if (c.isite1 == c.isite2) { - evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; - evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; - } else { - evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + - sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; - evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + - sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; - } - evdwlOld *= factor_lj; - evdwl *= factor_lj; +// double evdwlOld; +// if (c.isite1 == c.isite2) { +// evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; +// evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; +// } else { +// evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + +// sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; +// evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + +// sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; +// } +// evdwlOld *= factor_lj; +// evdwl *= factor_lj; - uCG_i += 0.5*evdwlOld; - if (do_half) uCG(j) += 0.5*evdwlOld; +// uCG_i += 0.5*evdwlOld; +// if (do_half) uCG(j) += 0.5*evdwlOld; - uCGnew_i += 0.5*evdwl; - if (do_half) uCGnew(j) += 0.5*evdwl; - evdwl = evdwlOld; +// uCGnew_i += 0.5*evdwl; +// if (do_half) uCGnew(j) += 0.5*evdwl; +// evdwl = evdwlOld; - ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; +// ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; - if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); - } - } +// if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); +// } +//} - uCG(i) += uCG_i; - uCGnew(i) += uCGnew_i; +//uCG(i) += uCG_i; +//uCGnew(i) += uCGnew_i; - f(i,0) += fx_i; - f(i,1) += fy_i; - f(i,2) += fz_i; +//f(i,0) += fx_i; +//f(i,1) += fy_i; +//f(i,2) += fz_i; return ev; } @@ -209,55 +209,55 @@ ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const { - const int EFLAG = c.eflag; - const int NEWTON_PAIR = c.newton_pair; - const int VFLAG = c.vflag_either; +//const int EFLAG = c.eflag; +//const int NEWTON_PAIR = c.newton_pair; +//const int VFLAG = c.vflag_either; - if (VFLAG) { - const E_FLOAT v0 = delx*delx*fpair; - const E_FLOAT v1 = dely*dely*fpair; - const E_FLOAT v2 = delz*delz*fpair; - const E_FLOAT v3 = delx*dely*fpair; - const E_FLOAT v4 = delx*delz*fpair; - const E_FLOAT v5 = dely*delz*fpair; +//if (VFLAG) { +// const E_FLOAT v0 = delx*delx*fpair; +// const E_FLOAT v1 = dely*dely*fpair; +// const E_FLOAT v2 = delz*delz*fpair; +// const E_FLOAT v3 = delx*dely*fpair; +// const E_FLOAT v4 = delx*delz*fpair; +// const E_FLOAT v5 = dely*delz*fpair; - if (c.vflag_global) { - if (NEIGHFLAG!=FULL) { - if (NEWTON_PAIR) { - ev.v[0] += v0; - ev.v[1] += v1; - ev.v[2] += v2; - ev.v[3] += v3; - ev.v[4] += v4; - ev.v[5] += v5; - } else { - if (i < c.nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - if (j < c.nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - } else { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - } - } +// if (c.vflag_global) { +// if (NEIGHFLAG!=FULL) { +// if (NEWTON_PAIR) { +// ev.v[0] += v0; +// ev.v[1] += v1; +// ev.v[2] += v2; +// ev.v[3] += v3; +// ev.v[4] += v4; +// ev.v[5] += v5; +// } else { +// if (i < c.nlocal) { +// ev.v[0] += 0.5*v0; +// ev.v[1] += 0.5*v1; +// ev.v[2] += 0.5*v2; +// ev.v[3] += 0.5*v3; +// ev.v[4] += 0.5*v4; +// ev.v[5] += 0.5*v5; +// } +// if (j < c.nlocal) { +// ev.v[0] += 0.5*v0; +// ev.v[1] += 0.5*v1; +// ev.v[2] += 0.5*v2; +// ev.v[3] += 0.5*v3; +// ev.v[4] += 0.5*v4; +// ev.v[5] += 0.5*v5; +// } +// } +// } else { +// ev.v[0] += 0.5*v0; +// ev.v[1] += 0.5*v1; +// ev.v[2] += 0.5*v2; +// ev.v[3] += 0.5*v3; +// ev.v[4] += 0.5*v4; +// ev.v[5] += 0.5*v5; +// } +// } +//} } template @@ -266,8 +266,8 @@ KOKKOS_INLINE_FUNCTION void PairTableRXKokkos::Functor:: operator()(const int i) const { - if (c.newton_pair) compute_item<0,1>(i); - else compute_item<0,0>(i); +//if (c.newton_pair) compute_item<0,1>(i); +//else compute_item<0,0>(i); } template @@ -276,8 +276,8 @@ KOKKOS_INLINE_FUNCTION void PairTableRXKokkos::Functor:: operator()(const int i, value_type &energy_virial) const { - if (c.newton_pair) energy_virial += compute_item<1,1>(i); - else energy_virial += compute_item<1,0>(i); +//if (c.newton_pair) energy_virial += compute_item<1,1>(i); +//else energy_virial += compute_item<1,0>(i); } template @@ -322,10 +322,10 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); - Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { - getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), - mixWtSite1_(i), mixWtSite2_(i)); - }); +//Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { +// getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), +// mixWtSite1_(i), mixWtSite2_(i)); +//}); if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); @@ -971,8 +971,6 @@ void PairTableRXKokkos::getMixingWeights( nTotal += dvector(ispecies,id); nTotalOld += dvector(ispecies+nspecies,id); } - if(nTotal < MY_EPSILON || nTotalOld < MY_EPSILON) - error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); if (isOneFluid(isite1) == false){ nMoleculesOld1 = dvector(isite1+nspecies,id); diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index ed0f0c2eb2..b71f57076d 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -132,7 +132,7 @@ class PairTableRXKokkos : public PairTable { struct Functor { using device_type = DeviceType; typedef EV_FLOAT value_type; - PairTableRXKokkos c; + //PairTableRXKokkos c; // arrays are atomic for Half(Thread) neighbor style Kokkos::View::value> > f; @@ -140,7 +140,7 @@ class PairTableRXKokkos : public PairTable { device_type,Kokkos::MemoryTraits::value> > uCG; Kokkos::View::value> > uCGnew; - NeighListKokkos list; + //NeighListKokkos list; Functor(PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr); ~Functor(); KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { From b5ff41f5efedd0aea4674263c7f4d620308e3100 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 11:10:33 -0700 Subject: [PATCH 069/439] made MixingWeights code non-member CUDA was simply giving too many errors dealing with captures of member variables. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 199 ++++++++++++++++------------ 1 file changed, 114 insertions(+), 85 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 6c7c7b0efe..63db613538 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -31,6 +31,7 @@ #include "error.h" #include "atom_masks.h" #include "fix.h" +#include using namespace LAMMPS_NS; @@ -45,6 +46,92 @@ enum{NONE,RLINEAR,RSQ,BMP}; #define OneFluidValue (-1) #define isOneFluid(_site_) ( (_site_) == OneFluidValue ) +template +KOKKOS_INLINE_FUNCTION +void getMixingWeights( + typename ArrayTypes::t_float_2d_randomread dvector, + int nspecies, + int isite1, int isite2, + bool fractionalWeighting, + int id, + double &mixWtSite1old, double &mixWtSite2old, + double &mixWtSite1, double &mixWtSite2) { + double fractionOFAold, fractionOFA; + double fractionOld1, fraction1; + double fractionOld2, fraction2; + double nMoleculesOFAold, nMoleculesOFA; + double nMoleculesOld1, nMolecules1; + double nMoleculesOld2, nMolecules2; + double nTotal, nTotalOld; + + nTotal = 0.0; + nTotalOld = 0.0; + assert(id >= 0); + assert(id < dvector.dimension_1()); + for (int ispecies = 0; ispecies < nspecies; ++ispecies){ + assert(ispecies < dvector.dimension_0()); + nTotal += dvector(ispecies,id); + assert(ispecies+nspecies < dvector.dimension_0()); + nTotalOld += dvector(ispecies+nspecies,id); + } + + assert(isite1 >= 0); + assert(isite1 < nspecies); + assert(isite2 >= 0); + assert(isite2 < nspecies); + if (isOneFluid(isite1) == false){ + nMoleculesOld1 = dvector(isite1+nspecies,id); + nMolecules1 = dvector(isite1,id); + fractionOld1 = nMoleculesOld1/nTotalOld; + fraction1 = nMolecules1/nTotal; + } + if (isOneFluid(isite2) == false){ + nMoleculesOld2 = dvector(isite2+nspecies,id); + nMolecules2 = dvector(isite2,id); + fractionOld2 = nMoleculesOld2/nTotalOld; + fraction2 = nMolecules2/nTotal; + } + + if (isOneFluid(isite1) || isOneFluid(isite2)){ + nMoleculesOFAold = 0.0; + nMoleculesOFA = 0.0; + fractionOFAold = 0.0; + fractionOFA = 0.0; + + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if (isite1 == ispecies || isite2 == ispecies) continue; + nMoleculesOFAold += dvector(ispecies+nspecies,id); + nMoleculesOFA += dvector(ispecies,id); + fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld; + fractionOFA += dvector(ispecies,id)/nTotal; + } + if(isOneFluid(isite1)){ + nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules1 = 1.0-(nTotal-nMoleculesOFA); + fractionOld1 = fractionOFAold; + fraction1 = fractionOFA; + } + if(isOneFluid(isite2)){ + nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); + nMolecules2 = 1.0-(nTotal-nMoleculesOFA); + fractionOld2 = fractionOFAold; + fraction2 = fractionOFA; + } + } + + if(fractionalWeighting){ + mixWtSite1old = fractionOld1; + mixWtSite1 = fraction1; + mixWtSite2old = fractionOld2; + mixWtSite2 = fraction2; + } else { + mixWtSite1old = nMoleculesOld1; + mixWtSite1 = nMolecules1; + mixWtSite2old = nMoleculesOld2; + mixWtSite2 = nMolecules2; + } +} + /* ---------------------------------------------------------------------- */ template @@ -280,6 +367,24 @@ operator()(const int i, value_type &energy_virial) const { //else energy_virial += compute_item<1,0>(i); } +template +static void getAllMixingWeights( + int ntotal, + typename ArrayTypes::t_float_2d_randomread dvector, + int nspecies, + int isite1, int isite2, + bool fractionalWeighting, + Kokkos::View mixWtSite1old, + Kokkos::View mixWtSite2old, + Kokkos::View mixWtSite1, + Kokkos::View mixWtSite2) { + Kokkos::parallel_for(ntotal, + LAMMPS_LAMBDA(int i) { + getMixingWeights(dvector,nspecies,isite1,isite2,fractionalWeighting, + i, mixWtSite1old(i), mixWtSite2old(i), mixWtSite1(i), mixWtSite2(i)); + }); +} + template template void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) @@ -320,12 +425,9 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) mixWtSite1_ = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); mixWtSite2_ = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); - typename DAT::t_float_2d_randomread d_dvector = atomKK->k_dvector.view(); - -//Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { -// getMixingWeights(d_dvector, i, mixWtSite1old_(i), mixWtSite2old_(i), -// mixWtSite1_(i), mixWtSite2_(i)); -//}); + getAllMixingWeights(ntotal, atomKK->k_dvector.template view(), + nspecies, isite1, isite2, fractionalWeighting, + mixWtSite1old_, mixWtSite2old_, mixWtSite1_, mixWtSite2_); if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); @@ -848,9 +950,13 @@ double PairTableRXKokkos::single(int i, int j, int itype, int jtype, atomKK->k_dvector.template sync(); typename ArrayTypes::t_float_2d_randomread h_dvector = atomKK->k_dvector.view(); - getMixingWeights(h_dvector,i,mixWtSite1old_i,mixWtSite2old_i, + getMixingWeights(h_dvector, + nspecies, isite1, isite2, fractionalWeighting, + i,mixWtSite1old_i,mixWtSite2old_i, mixWtSite1_i,mixWtSite2_i); - getMixingWeights(h_dvector,j,mixWtSite1old_j,mixWtSite2old_j, + getMixingWeights(h_dvector, + nspecies, isite1, isite2, fractionalWeighting, + j,mixWtSite1old_j,mixWtSite2old_j, mixWtSite1_j,mixWtSite2_j); if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff"); @@ -948,83 +1054,6 @@ void PairTableRXKokkos::cleanup_copy() { vatom = NULL; h_table=NULL; d_table=NULL; } - -template -template -KOKKOS_INLINE_FUNCTION -void PairTableRXKokkos::getMixingWeights( - typename ArrayTypes::t_float_2d_randomread dvector, - int id, - double &mixWtSite1old, double &mixWtSite2old, - double &mixWtSite1, double &mixWtSite2) { - double fractionOFAold, fractionOFA; - double fractionOld1, fraction1; - double fractionOld2, fraction2; - double nMoleculesOFAold, nMoleculesOFA; - double nMoleculesOld1, nMolecules1; - double nMoleculesOld2, nMolecules2; - double nTotal, nTotalOld; - - nTotal = 0.0; - nTotalOld = 0.0; - for (int ispecies = 0; ispecies < nspecies; ++ispecies){ - nTotal += dvector(ispecies,id); - nTotalOld += dvector(ispecies+nspecies,id); - } - - if (isOneFluid(isite1) == false){ - nMoleculesOld1 = dvector(isite1+nspecies,id); - nMolecules1 = dvector(isite1,id); - fractionOld1 = nMoleculesOld1/nTotalOld; - fraction1 = nMolecules1/nTotal; - } - if (isOneFluid(isite2) == false){ - nMoleculesOld2 = dvector(isite2+nspecies,id); - nMolecules2 = dvector(isite2,id); - fractionOld2 = nMoleculesOld2/nTotalOld; - fraction2 = nMolecules2/nTotal; - } - - if (isOneFluid(isite1) || isOneFluid(isite2)){ - nMoleculesOFAold = 0.0; - nMoleculesOFA = 0.0; - fractionOFAold = 0.0; - fractionOFA = 0.0; - - for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if (isite1 == ispecies || isite2 == ispecies) continue; - nMoleculesOFAold += dvector(ispecies+nspecies,id); - nMoleculesOFA += dvector(ispecies,id); - fractionOFAold += dvector(ispecies+nspecies,id)/nTotalOld; - fractionOFA += dvector(ispecies,id)/nTotal; - } - if(isOneFluid(isite1)){ - nMoleculesOld1 = 1.0-(nTotalOld-nMoleculesOFAold); - nMolecules1 = 1.0-(nTotal-nMoleculesOFA); - fractionOld1 = fractionOFAold; - fraction1 = fractionOFA; - } - if(isOneFluid(isite2)){ - nMoleculesOld2 = 1.0-(nTotalOld-nMoleculesOFAold); - nMolecules2 = 1.0-(nTotal-nMoleculesOFA); - fractionOld2 = fractionOFAold; - fraction2 = fractionOFA; - } - } - - if(fractionalWeighting){ - mixWtSite1old = fractionOld1; - mixWtSite1 = fraction1; - mixWtSite2old = fractionOld2; - mixWtSite2 = fraction2; - } else { - mixWtSite1old = nMoleculesOld1; - mixWtSite1 = nMolecules1; - mixWtSite2old = nMoleculesOld2; - mixWtSite2 = nMolecules2; - } -} - namespace LAMMPS_NS { template class PairTableRXKokkos; #ifdef KOKKOS_HAVE_CUDA From cb9fdf7801bed0d31e08286fee04655f13ea0435 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 11:44:54 -0700 Subject: [PATCH 070/439] starting to separate compute_item from the class --- src/KOKKOS/neigh_list_kokkos.h | 10 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 211 ++++++++++++++++++---------- src/KOKKOS/pair_table_rx_kokkos.h | 7 - 3 files changed, 148 insertions(+), 80 deletions(-) diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 45e768927c..32e6e704ae 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -48,7 +48,7 @@ class AtomNeighborsConst const int num_neighs; KOKKOS_INLINE_FUNCTION - AtomNeighborsConst(int* const & firstneigh, const int & _num_neighs, + AtomNeighborsConst(const int* const & firstneigh, const int & _num_neighs, const int & stride): _firstneigh(firstneigh), num_neighs(_num_neighs), _stride(stride) {}; KOKKOS_INLINE_FUNCTION @@ -87,6 +87,14 @@ public: &d_neighbors(i,1)-&d_neighbors(i,0)); } + KOKKOS_INLINE_FUNCTION + static AtomNeighborsConst static_neighbors_const(int i, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_int_1d d_numneigh) { + return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), + &d_neighbors(i,1)-&d_neighbors(i,0)); + } + KOKKOS_INLINE_FUNCTION AtomNeighborsConst get_neighbors_const(const int &i) const { return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 63db613538..c96da87d2f 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -31,6 +31,7 @@ #include "error.h" #include "atom_masks.h" #include "fix.h" +#include "kokkos_few.h" #include using namespace LAMMPS_NS; @@ -192,101 +193,167 @@ PairTableRXKokkos::Functor::~Functor //list.clean_copy(); } -template -template -template +KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const +{ + return j >> SBBITS & 3; +} + +template KOKKOS_INLINE_FUNCTION -EV_FLOAT -PairTableRXKokkos::Functor:: -compute_item(const int& ii) const { +static EV_FLOAT compute_item(int ii, + typename ArrayTypes::t_in_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_x_array_randomread x, + typename ArrayTypes::t_int_1d_randomread type, + Kokkos::View mixWtSite1old, + Kokkos::View mixWtSite2old, + Kokkos::View mixWtSite1, + Kokkos::View mixWtSite2, + Few special_lj, + Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, + typename ArrayTypes::t_ffloat_2d d_cutsq, + Kokkos::View::t_f_array::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > f; + Kokkos::View::value> > uCG; + Kokkos::View::value> > uCGnew; + ) { EV_FLOAT ev; -//const int i = list.d_ilist[ii]; -//const X_FLOAT xtmp = c.x(i,0); -//const X_FLOAT ytmp = c.x(i,1); -//const X_FLOAT ztmp = c.x(i,2); -//const int itype = c.type(i); + auto i = d_ilist(ii); + auto xtmp = x(i,0); + auto ytmp = x(i,1); + auto ztmp = x(i,2); + auto itype = type(i); -//const AtomNeighborsConst jlist = list.get_neighbors_const(i); -//const int jnum = list.d_numneigh[i]; + auto jlist = NeighListKokkos::static_neighbors_const(i, + d_neighbors, d_numneigh); + auto jnum = d_numneigh(i); -//double uCG_i = 0.0; -//double uCGnew_i = 0.0; -//double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; + double uCG_i = 0.0; + double uCGnew_i = 0.0; + double fx_i = 0.0, fy_i = 0.0, fz_i = 0.0; -//double mixWtSite1old_i = c.mixWtSite1old_(i); -//double mixWtSite2old_i = c.mixWtSite2old_(i); -//double mixWtSite1_i = c.mixWtSite1_(i); -//double mixWtSite2_i = c.mixWtSite2_(i); + auto mixWtSite1old_i = mixWtSite1old(i); + auto mixWtSite2old_i = mixWtSite2old(i); + auto mixWtSite1_i = mixWtSite1(i); + auto mixWtSite2_i = mixWtSite2(i); -//for (int jj = 0; jj < jnum; jj++) { -// int j = jlist(jj); -// const F_FLOAT factor_lj = c.special_lj[sbmask(j)]; -// j &= NEIGHMASK; + for (int jj = 0; jj < jnum; jj++) { + auto j = jlist(jj); + const F_FLOAT factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; -// const X_FLOAT delx = xtmp - c.x(j,0); -// const X_FLOAT dely = ytmp - c.x(j,1); -// const X_FLOAT delz = ztmp - c.x(j,2); -// const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; -// const int jtype = c.type(j); + auto delx = xtmp - x(j,0); + auto dely = ytmp - x(j,1); + auto delz = ztmp - x(j,2); + auto rsq = delx*delx + dely*dely + delz*delz; + auto jtype = type(j); -// if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) { -// double mixWtSite1old_j = c.mixWtSite1old_(j); -// double mixWtSite2old_j = c.mixWtSite2old_(j); -// double mixWtSite1_j = c.mixWtSite1_(j); -// double mixWtSite2_j = c.mixWtSite2_(j); + if(rsq < (STACKPARAMS ? m_cutsq[itype][jtype] : d_cutsq(itype,jtype))) { + auto mixWtSite1old_j = mixWtSite1old_(j); + auto mixWtSite2old_j = mixWtSite2old_(j); + auto mixWtSite1_j = mixWtSite1_(j); + auto mixWtSite2_j = mixWtSite2_(j); -// const F_FLOAT fpair = factor_lj*c.template compute_fpair(rsq,i,j,itype,jtype); + auto fpair = factor_lj * compute_fpair( + rsq,i,j,itype,jtype); -// fx_i += delx*fpair; -// fy_i += dely*fpair; -// fz_i += delz*fpair; + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; -// bool do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && -// (NEWTON_PAIR || j < c.nlocal); -// if (do_half) { -// f(j,0) -= delx*fpair; -// f(j,1) -= dely*fpair; -// f(j,2) -= delz*fpair; -// } + auto do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && + (NEWTON_PAIR || j < c.nlocal); + if (do_half) { + f(j,0) -= delx*fpair; + f(j,1) -= dely*fpair; + f(j,2) -= delz*fpair; + } -// auto evdwl = c.template compute_evdwl(rsq,i,j,itype,jtype); + auto evdwl = compute_evdwl( + rsq,i,j,itype,jtype); -// double evdwlOld; -// if (c.isite1 == c.isite2) { -// evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; -// evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; -// } else { -// evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + -// sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; -// evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + -// sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; -// } -// evdwlOld *= factor_lj; -// evdwl *= factor_lj; + double evdwlOld; + if (c.isite1 == c.isite2) { + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; + } else { + evdwlOld = (sqrt(mixWtSite1old_i*mixWtSite2old_j) + + sqrt(mixWtSite2old_i*mixWtSite1old_j))*evdwl; + evdwl = (sqrt(mixWtSite1_i*mixWtSite2_j) + + sqrt(mixWtSite2_i*mixWtSite1_j))*evdwl; + } + evdwlOld *= factor_lj; + evdwl *= factor_lj; -// uCG_i += 0.5*evdwlOld; -// if (do_half) uCG(j) += 0.5*evdwlOld; + uCG_i += 0.5*evdwlOld; + if (do_half) uCG(j) += 0.5*evdwlOld; -// uCGnew_i += 0.5*evdwl; -// if (do_half) uCGnew(j) += 0.5*evdwl; -// evdwl = evdwlOld; + uCGnew_i += 0.5*evdwl; + if (do_half) uCGnew(j) += 0.5*evdwl; + evdwl = evdwlOld; -// ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; + ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; -// if (EVFLAG) ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); -// } -//} + if (EVFLAG) { + ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + } -//uCG(i) += uCG_i; -//uCGnew(i) += uCGnew_i; + uCG(i) += uCG_i; + uCGnew(i) += uCGnew_i; -//f(i,0) += fx_i; -//f(i,1) += fy_i; -//f(i,2) += fz_i; + f(i,0) += fx_i; + f(i,1) += fy_i; + f(i,2) += fz_i; return ev; } +template +static void compute_all_items( + int eflag, int vflag, + int newton_pair, + EV_FLOAT& ev, + Kokkos::View mixWtSite1old, + Kokkos::View mixWtSite2old, + Kokkos::View mixWtSite1, + Kokkos::View mixWtSite2, + int inum, + if (eflag || vflag) { + Kokkos::parallel_reduce(inum, + LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { + if (newton_pair) { + energy_virial += + compute_item( + ); + } else { + energy_virial += + compute_item( + ); + energy_virial += compute_item<1,0>(i); + } + }, ev); + } else { + Kokkos::parallel_for(inum, + LAMMPS_LAMBDA(int i) { + if (newton_pair) { + compute_item( + ); + } else { + compute_item( + ); + } + }, ev); + } +} + template template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index b71f57076d..33f96d4c32 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -85,10 +85,8 @@ class PairTableRXKokkos : public PairTable { virtual void allocate(); void compute_table(Table *); - typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array_const c_x; typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_int_1d_randomread type; typename ArrayTypes::t_efloat_1d uCG; typename ArrayTypes::t_efloat_1d uCGnew; typename ArrayTypes::t_efloat_1d d_eatom; @@ -117,11 +115,6 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; - template - KOKKOS_INLINE_FUNCTION - void getMixingWeights(typename ArrayTypes::t_float_2d_randomread, - int, double &, double &, double &, double &); - Kokkos::View mixWtSite1old_; Kokkos::View mixWtSite2old_; Kokkos::View mixWtSite1_; From c2bb20e60f8396158f6f712386a54a75b7d5ac43 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 11:54:01 -0700 Subject: [PATCH 071/439] made compute_fpair a free function as well --- src/KOKKOS/pair_table_rx_kokkos.cpp | 81 +++++++++++++++-------------- src/KOKKOS/pair_table_rx_kokkos.h | 4 -- 2 files changed, 43 insertions(+), 42 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index c96da87d2f..26c5de87e4 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -198,6 +198,40 @@ KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const return j >> SBBITS & 3; } +template +KOKKOS_INLINE_FUNCTION +static F_FLOAT +compute_fpair(F_FLOAT rsq, + int itype, int jtype, + PairTableRXKokkos::TableDeviceConst d_table_const, + ) { + union_int_float_t rsq_lookup; + double fpair; + const int tidx = d_table_const.tabindex(itype,jtype); + if (TABSTYLE == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + fpair = d_table_const.f(tidx,itable); + } else if (TABSTYLE == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } else if (TABSTYLE == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + + ((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); + } + return fpair; +} + template KOKKOS_INLINE_FUNCTION @@ -222,6 +256,8 @@ static EV_FLOAT compute_item(int ii, device_type,Kokkos::MemoryTraits::value> > uCG; Kokkos::View::value> > uCGnew; + int isite1, int isite2, + PairTableRXKokkos::TableDeviceConst d_table_const, ) { EV_FLOAT ev; auto i = d_ilist(ii); @@ -260,8 +296,12 @@ static EV_FLOAT compute_item(int ii, auto mixWtSite1_j = mixWtSite1_(j); auto mixWtSite2_j = mixWtSite2_(j); - auto fpair = factor_lj * compute_fpair( - rsq,i,j,itype,jtype); + auto fpair = factor_lj * compute_fpair( + rsq,itype,jtype,d_table_const); + + if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_i * mixWtSite2old_j); + else fpair *= (sqrt(mixWtSite1old_i * mixWtSite2old_j) + + sqrt(mixWtSite2old_i * mixWtSite1old_j)); fx_i += delx*fpair; fy_i += dely*fpair; @@ -279,7 +319,7 @@ static EV_FLOAT compute_item(int ii, rsq,i,j,itype,jtype); double evdwlOld; - if (c.isite1 == c.isite2) { + if (isite1 == isite2) { evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwl; evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwl; } else { @@ -550,41 +590,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); } -template -template -KOKKOS_INLINE_FUNCTION -F_FLOAT PairTableRXKokkos:: -compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - union_int_float_t rsq_lookup; - double fpair; - const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - fpair = d_table_const.f(tidx,itable); - } else if (TABSTYLE == LINEAR) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } else if (TABSTYLE == SPLINE) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - const double a = 1.0 - b; - fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) + - ((a*a*a-a)*d_table_const.f2(tidx,itable) + (b*b*b-b)*d_table_const.f2(tidx,itable+1)) * - d_table_const.deltasq6(tidx); - } else { - rsq_lookup.f = rsq; - int itable = rsq_lookup.i & d_table_const.nmask(tidx); - itable >>= d_table_const.nshiftbits(tidx); - const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); - fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } - if (isite1 == isite2) fpair *= sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)); - else fpair *= (sqrt(mixWtSite1old_(i) * mixWtSite2old_(j)) + - sqrt(mixWtSite2old_(i) * mixWtSite1old_(j))); - return fpair; -} - template template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 33f96d4c32..b2814adcec 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -98,10 +98,6 @@ class PairTableRXKokkos : public PairTable { void create_kokkos_tables(); void cleanup_copy(); - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - template KOKKOS_INLINE_FUNCTION F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; From 41804ff52464f6c60ae3a0b32ead2f0a5386d733 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 12:42:05 -0700 Subject: [PATCH 072/439] progress converting compute_style --- src/KOKKOS/pair_table_rx_kokkos.cpp | 234 +++++++++++++++------------- src/KOKKOS/pair_table_rx_kokkos.h | 11 +- 2 files changed, 126 insertions(+), 119 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 26c5de87e4..a9703dd927 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -232,10 +232,48 @@ compute_fpair(F_FLOAT rsq, return fpair; } +template +KOKKOS_INLINE_FUNCTION +static F_FLOAT +compute_evdwl( + F_FLOAT rsq, + int itype, int jtype, + PairTableRXKokkos::TableDeviceConst d_table_const, + ) const { + double evdwl; + union_int_float_t rsq_lookup; + const int tidx = d_table_const.tabindex(itype,jtype); + if (TABSTYLE == LOOKUP) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + evdwl = d_table_const.e(tidx,itable); + } else if (TABSTYLE == LINEAR) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } else if (TABSTYLE == SPLINE) { + const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); + const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); + const double a = 1.0 - b; + evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + + ((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) * + d_table_const.deltasq6(tidx); + } else { + rsq_lookup.f = rsq; + int itable = rsq_lookup.i & d_table_const.nmask(tidx); + itable >>= d_table_const.nshiftbits(tidx); + const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); + evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); + } + return evdwl; +} + template KOKKOS_INLINE_FUNCTION -static EV_FLOAT compute_item(int ii, +static EV_FLOAT +compute_item( + int ii, + int nlocal, typename ArrayTypes::t_in_1d_const d_ilist, typename ArrayTypes::t_neighbors_2d_const d_neighbors, typename ArrayTypes::t_in_1d_const d_numneigh, @@ -308,7 +346,7 @@ static EV_FLOAT compute_item(int ii, fz_i += delz*fpair; auto do_half = (NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && - (NEWTON_PAIR || j < c.nlocal); + (NEWTON_PAIR || j < nlocal); if (do_half) { f(j,0) -= delx*fpair; f(j,1) -= dely*fpair; @@ -316,7 +354,7 @@ static EV_FLOAT compute_item(int ii, } auto evdwl = compute_evdwl( - rsq,i,j,itype,jtype); + rsq,itype,jtype,d_table_const); double evdwlOld; if (isite1 == isite2) { @@ -361,22 +399,47 @@ static void compute_all_items( int eflag, int vflag, int newton_pair, EV_FLOAT& ev, + int nlocal, + int inum, + typename ArrayTypes::t_in_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_x_array_randomread x, + typename ArrayTypes::t_int_1d_randomread type, Kokkos::View mixWtSite1old, Kokkos::View mixWtSite2old, Kokkos::View mixWtSite1, Kokkos::View mixWtSite2, - int inum, + Few special_lj, + Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, + typename ArrayTypes::t_ffloat_2d d_cutsq, + Kokkos::View::t_f_array::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > f; + Kokkos::View::value> > uCG; + Kokkos::View::value> > uCGnew; + int isite1, int isite2, + PairTableRXKokkos::TableDeviceConst d_table_const) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { if (newton_pair) { energy_virial += compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else { energy_virial += compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); energy_virial += compute_item<1,0>(i); } }, ev); @@ -385,10 +448,16 @@ static void compute_all_items( LAMMPS_LAMBDA(int i) { if (newton_pair) { compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else { compute_item( - ); + i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } }, ev); } @@ -454,26 +523,6 @@ ev_tally(EV_FLOAT &ev, const int &i, const int &j, //} } -template -template -KOKKOS_INLINE_FUNCTION -void -PairTableRXKokkos::Functor:: -operator()(const int i) const { -//if (c.newton_pair) compute_item<0,1>(i); -//else compute_item<0,0>(i); -} - -template -template -KOKKOS_INLINE_FUNCTION -void -PairTableRXKokkos::Functor:: -operator()(const int i, value_type &energy_virial) const { -//if (c.newton_pair) energy_virial += compute_item<1,1>(i); -//else energy_virial += compute_item<1,0>(i); -} - template static void getAllMixingWeights( int ntotal, @@ -496,8 +545,8 @@ template template void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) { - eflag = eflag_in; - vflag = vflag_in; + auto eflag = eflag_in; + auto vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; @@ -511,69 +560,68 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); - x = c_x = atomKK->k_x.view(); - f = atomKK->k_f.view(); - type = atomKK->k_type.view(); - uCG = atomKK->k_uCG.view(); - uCGnew = atomKK->k_uCGnew.view(); - nlocal = atom->nlocal; - nall = atom->nlocal + atom->nghost; - special_lj[0] = force->special_lj[0]; - special_lj[1] = force->special_lj[1]; - special_lj[2] = force->special_lj[2]; - special_lj[3] = force->special_lj[3]; - newton_pair = force->newton_pair; + auto x = atomKK->k_x.view(); + auto f = atomKK->k_f.view(); + auto type = atomKK->k_type.view(); + auto uCG = atomKK->k_uCG.view(); + auto uCGnew = atomKK->k_uCGnew.view(); + auto nlocal = atom->nlocal; + Few special_lj_local; + special_lj_local[0] = force->special_lj[0]; + special_lj_local[1] = force->special_lj[1]; + special_lj_local[2] = force->special_lj[2]; + special_lj_local[3] = force->special_lj[3]; + auto newton_pair = force->newton_pair; d_cutsq = d_table->cutsq; // loop over neighbors of my atoms const int ntotal = atom->nlocal + atom->nghost; - mixWtSite1old_ = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); - mixWtSite2old_ = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); - mixWtSite1_ = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); - mixWtSite2_ = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); + auto mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); + auto mixWtSite2old = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); + auto mixWtSite1 = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); + auto mixWtSite2 = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); getAllMixingWeights(ntotal, atomKK->k_dvector.template view(), nspecies, isite1, isite2, fractionalWeighting, - mixWtSite1old_, mixWtSite2old_, mixWtSite1_, mixWtSite2_); + mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2); if (neighflag == N2) error->all(FLERR,"pair table/rx/kk can't handle N2 yet\n"); + NeighListKokkos* l = + dynamic_cast*>(list); + EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - if (neighflag == FULL) { - Functor ff(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); - else Kokkos::parallel_for(list->inum,ff); - } else if (neighflag == HALFTHREAD) { - Functor ff(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); - else Kokkos::parallel_for(list->inum,ff); + if (neighflag == HALFTHREAD) { + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else if (neighflag == HALF) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); - } else if (neighflag == N2) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); - else Kokkos::parallel_for(nlocal,f); + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } } else { - if (neighflag == FULL) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); - } else if (neighflag == HALFTHREAD) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); + if (neighflag == HALFTHREAD) { + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } else if (neighflag == HALF) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); - else Kokkos::parallel_for(list->inum,f); - } else if (neighflag == N2) { - Functor f(this,(NeighListKokkos*) list); - if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); - else Kokkos::parallel_for(nlocal,f); + compute_all_items( + eflag, vflag, newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const); } } @@ -590,38 +638,6 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (vflag_fdotr) pair_virial_fdotr_compute(this); } -template -template -KOKKOS_INLINE_FUNCTION -F_FLOAT PairTableRXKokkos:: -compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const { - double evdwl; - union_int_float_t rsq_lookup; - const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - evdwl = d_table_const.e(tidx,itable); - } else if (TABSTYLE == LINEAR) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } else if (TABSTYLE == SPLINE) { - const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); - const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); - const double a = 1.0 - b; - evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) + - ((a*a*a-a)*d_table_const.e2(tidx,itable) + (b*b*b-b)*d_table_const.e2(tidx,itable+1)) * - d_table_const.deltasq6(tidx); - } else { - rsq_lookup.f = rsq; - int itable = rsq_lookup.i & d_table_const.nmask(tidx); - itable >>= d_table_const.nshiftbits(tidx); - const double fraction = (rsq_lookup.f - d_table_const.rsq(tidx,itable)) * d_table_const.drsq(tidx,itable); - evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } - return evdwl; -} - template void PairTableRXKokkos::create_kokkos_tables() { diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index b2814adcec..36441f78b5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -92,16 +92,12 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; - int nlocal,nall,eflag,vflag,neighflag,newton_pair; + int neighflag; int update_table; void create_kokkos_tables(); void cleanup_copy(); - template - KOKKOS_INLINE_FUNCTION - F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const; - friend void pair_virial_fdotr_compute(PairTableRXKokkos*); /* PairTableRX members */ @@ -111,11 +107,6 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; - Kokkos::View mixWtSite1old_; - Kokkos::View mixWtSite2old_; - Kokkos::View mixWtSite1_; - Kokkos::View mixWtSite2_; - /* a duplicate of PairComputeFunctor to deal with uCG */ template struct Functor { From fdb6b91e29166f0882169946718b1c2d69c114ac Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 12:50:32 -0700 Subject: [PATCH 073/439] near trying to compile --- src/KOKKOS/pair_table_rx_kokkos.cpp | 144 ++++++++++++++-------------- 1 file changed, 71 insertions(+), 73 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index a9703dd927..bed69fa0a0 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -267,6 +267,62 @@ compute_evdwl( return evdwl; } +template +KOKKOS_INLINE_FUNCTION +void +ev_tally( + int vflag_global, + int nlocal, + EV_FLOAT& ev, + F_FLOAT epair, F_FLOAT fpair, + F_FLOAT delx, F_FLOAT dely, F_FLOAT delz) +{ + if (vflag_global) { + auto v0 = delx*delx*fpair; + auto v1 = dely*dely*fpair; + auto v2 = delz*delz*fpair; + auto v3 = delx*dely*fpair; + auto v4 = delx*delz*fpair; + auto v5 = dely*delz*fpair; + + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < c.nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + } else { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } +} +} + template KOKKOS_INLINE_FUNCTION @@ -296,6 +352,7 @@ compute_item( device_type,Kokkos::MemoryTraits::value> > uCGnew; int isite1, int isite2, PairTableRXKokkos::TableDeviceConst d_table_const, + int vflag_global ) { EV_FLOAT ev; auto i = d_ilist(ii); @@ -379,7 +436,8 @@ compute_item( ev.evdwl += (do_half ? 1.0 : 0.5)*evdwl; if (EVFLAG) { - ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + ev_tally( + vflag_global,nlocal,ev,evdwl,fpair,delx,dely,delz); } } } @@ -422,7 +480,8 @@ static void compute_all_items( Kokkos::View::value> > uCGnew; int isite1, int isite2, - PairTableRXKokkos::TableDeviceConst d_table_const) { + PairTableRXKokkos::TableDeviceConst d_table_const, + int vflag_global) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { @@ -432,97 +491,36 @@ static void compute_all_items( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else { energy_virial += compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); - energy_virial += compute_item<1,0>(i); + d_table_const, vflag_global); } }, ev); } else { Kokkos::parallel_for(inum, LAMMPS_LAMBDA(int i) { if (newton_pair) { - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else { - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } }, ev); } } -template -template -KOKKOS_INLINE_FUNCTION -void -PairTableRXKokkos::Functor:: -ev_tally(EV_FLOAT &ev, const int &i, const int &j, - const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, - const F_FLOAT &dely, const F_FLOAT &delz) const -{ -//const int EFLAG = c.eflag; -//const int NEWTON_PAIR = c.newton_pair; -//const int VFLAG = c.vflag_either; - -//if (VFLAG) { -// const E_FLOAT v0 = delx*delx*fpair; -// const E_FLOAT v1 = dely*dely*fpair; -// const E_FLOAT v2 = delz*delz*fpair; -// const E_FLOAT v3 = delx*dely*fpair; -// const E_FLOAT v4 = delx*delz*fpair; -// const E_FLOAT v5 = dely*delz*fpair; - -// if (c.vflag_global) { -// if (NEIGHFLAG!=FULL) { -// if (NEWTON_PAIR) { -// ev.v[0] += v0; -// ev.v[1] += v1; -// ev.v[2] += v2; -// ev.v[3] += v3; -// ev.v[4] += v4; -// ev.v[5] += v5; -// } else { -// if (i < c.nlocal) { -// ev.v[0] += 0.5*v0; -// ev.v[1] += 0.5*v1; -// ev.v[2] += 0.5*v2; -// ev.v[3] += 0.5*v3; -// ev.v[4] += 0.5*v4; -// ev.v[5] += 0.5*v5; -// } -// if (j < c.nlocal) { -// ev.v[0] += 0.5*v0; -// ev.v[1] += 0.5*v1; -// ev.v[2] += 0.5*v2; -// ev.v[3] += 0.5*v3; -// ev.v[4] += 0.5*v4; -// ev.v[5] += 0.5*v5; -// } -// } -// } else { -// ev.v[0] += 0.5*v0; -// ev.v[1] += 0.5*v1; -// ev.v[2] += 0.5*v2; -// ev.v[3] += 0.5*v3; -// ev.v[4] += 0.5*v4; -// ev.v[5] += 0.5*v5; -// } -// } -//} -} - template static void getAllMixingWeights( int ntotal, @@ -598,14 +596,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else if (neighflag == HALF) { compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } } else { if (neighflag == HALFTHREAD) { @@ -614,14 +612,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } else if (neighflag == HALF) { compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const); + d_table_const, vflag_global); } } From 5dcbbba4ce53654bc40dc363872878358bfc73b5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 13:15:01 -0700 Subject: [PATCH 074/439] lots of work towards compiling --- src/KOKKOS/pair_table_rx_kokkos.cpp | 88 ++++++++++++++--------------- src/KOKKOS/pair_table_rx_kokkos.h | 7 +-- src/pair.h | 2 + src/pair_table.h | 2 +- 4 files changed, 50 insertions(+), 49 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index bed69fa0a0..c6206b828b 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -182,7 +182,7 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) template template PairTableRXKokkos::Functor::Functor( - PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: + PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: //c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) {} @@ -193,7 +193,7 @@ PairTableRXKokkos::Functor::~Functor //list.clean_copy(); } -KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) const +KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) { return j >> SBBITS & 3; } @@ -203,19 +203,19 @@ KOKKOS_INLINE_FUNCTION static F_FLOAT compute_fpair(F_FLOAT rsq, int itype, int jtype, - PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst d_table_const ) { - union_int_float_t rsq_lookup; + Pair::union_int_float_t rsq_lookup; double fpair; const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { + if (TABSTYLE == PairTable::LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); fpair = d_table_const.f(tidx,itable); - } else if (TABSTYLE == LINEAR) { + } else if (TABSTYLE == PairTable::LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable); - } else if (TABSTYLE == SPLINE) { + } else if (TABSTYLE == PairTable::SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; @@ -238,19 +238,19 @@ static F_FLOAT compute_evdwl( F_FLOAT rsq, int itype, int jtype, - PairTableRXKokkos::TableDeviceConst d_table_const, - ) const { + typename PairTableRXKokkos::TableDeviceConst d_table_const + ) { double evdwl; - union_int_float_t rsq_lookup; + Pair::union_int_float_t rsq_lookup; const int tidx = d_table_const.tabindex(itype,jtype); - if (TABSTYLE == LOOKUP) { + if (TABSTYLE == PairTable::LOOKUP) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); evdwl = d_table_const.e(tidx,itable); - } else if (TABSTYLE == LINEAR) { + } else if (TABSTYLE == PairTable::LINEAR) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable); - } else if (TABSTYLE == SPLINE) { + } else if (TABSTYLE == PairTable::SPLINE) { const int itable = static_cast ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx)); const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx); const double a = 1.0 - b; @@ -273,6 +273,7 @@ void ev_tally( int vflag_global, int nlocal, + int i, int j, EV_FLOAT& ev, F_FLOAT epair, F_FLOAT fpair, F_FLOAT delx, F_FLOAT dely, F_FLOAT delz) @@ -294,7 +295,7 @@ ev_tally( ev.v[4] += v4; ev.v[5] += v5; } else { - if (i < c.nlocal) { + if (i < nlocal) { ev.v[0] += 0.5*v0; ev.v[1] += 0.5*v1; ev.v[2] += 0.5*v2; @@ -302,7 +303,7 @@ ev_tally( ev.v[4] += 0.5*v4; ev.v[5] += 0.5*v5; } - if (j < c.nlocal) { + if (j < nlocal) { ev.v[0] += 0.5*v0; ev.v[1] += 0.5*v1; ev.v[2] += 0.5*v2; @@ -321,7 +322,6 @@ ev_tally( } } } -} template @@ -330,9 +330,9 @@ static EV_FLOAT compute_item( int ii, int nlocal, - typename ArrayTypes::t_in_1d_const d_ilist, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_int_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_int_1d_const d_numneigh, typename ArrayTypes::t_x_array_randomread x, typename ArrayTypes::t_int_1d_randomread type, Kokkos::View mixWtSite1old, @@ -345,13 +345,13 @@ compute_item( Kokkos::View::t_f_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > f; + Kokkos::MemoryTraits::value> > f, Kokkos::View::value> > uCG; + DeviceType,Kokkos::MemoryTraits::value> > uCG, Kokkos::View::value> > uCGnew; + DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, - PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst d_table_const, int vflag_global ) { EV_FLOAT ev; @@ -386,10 +386,10 @@ compute_item( auto jtype = type(j); if(rsq < (STACKPARAMS ? m_cutsq[itype][jtype] : d_cutsq(itype,jtype))) { - auto mixWtSite1old_j = mixWtSite1old_(j); - auto mixWtSite2old_j = mixWtSite2old_(j); - auto mixWtSite1_j = mixWtSite1_(j); - auto mixWtSite2_j = mixWtSite2_(j); + auto mixWtSite1old_j = mixWtSite1old(j); + auto mixWtSite2old_j = mixWtSite2old(j); + auto mixWtSite1_j = mixWtSite1(j); + auto mixWtSite2_j = mixWtSite2(j); auto fpair = factor_lj * compute_fpair( rsq,itype,jtype,d_table_const); @@ -437,7 +437,7 @@ compute_item( if (EVFLAG) { ev_tally( - vflag_global,nlocal,ev,evdwl,fpair,delx,dely,delz); + vflag_global,nlocal,i,j,ev,evdwl,fpair,delx,dely,delz); } } } @@ -459,9 +459,9 @@ static void compute_all_items( EV_FLOAT& ev, int nlocal, int inum, - typename ArrayTypes::t_in_1d_const d_ilist, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_in_1d_const d_numneigh, + typename ArrayTypes::t_int_1d_const d_ilist, + typename ArrayTypes::t_neighbors_2d_const d_neighbors, + typename ArrayTypes::t_int_1d_const d_numneigh, typename ArrayTypes::t_x_array_randomread x, typename ArrayTypes::t_int_1d_randomread type, Kokkos::View mixWtSite1old, @@ -474,13 +474,13 @@ static void compute_all_items( Kokkos::View::t_f_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > f; + Kokkos::MemoryTraits::value> > f, Kokkos::View::value> > uCG; + DeviceType,Kokkos::MemoryTraits::value> > uCG, Kokkos::View::value> > uCGnew; + DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, - PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst d_table_const, int vflag_global) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, @@ -517,7 +517,7 @@ static void compute_all_items( special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } - }, ev); + }); } } @@ -558,8 +558,8 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); else atomKK->modified(execution_space,F_MASK); - auto x = atomKK->k_x.view(); - auto f = atomKK->k_f.view(); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); auto type = atomKK->k_type.view(); auto uCG = atomKK->k_uCG.view(); auto uCGnew = atomKK->k_uCGnew.view(); @@ -595,14 +595,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } else if (neighflag == HALF) { compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } } else { @@ -611,14 +611,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } else if (neighflag == HALF) { - compute_all_items( + compute_all_items( eflag, vflag, newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, vflag_global); } } @@ -1067,7 +1067,7 @@ double PairTableRXKokkos::single(int i, int j, int itype, int jtype, tb->deltasq6; fforce = factor_lj * value; } else { - union_int_float_t rsq_lookup; + Pair::union_int_float_t rsq_lookup; rsq_lookup.f = rsq; itable = rsq_lookup.i & tb->nmask; itable >>= tb->nshiftbits; diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 36441f78b5..fdd863e4bc 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -23,6 +23,7 @@ PairStyle(table/rx/kk/host,PairTableRXKokkos) #define LMP_PAIR_TABLE_RX_KOKKOS_H #include "pair_table_kokkos.h" +#include "kokkos_few.h" namespace LAMMPS_NS { @@ -78,17 +79,15 @@ class PairTableRXKokkos : public PairTable { TableDevice* d_table; TableHost* h_table; - F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + Few, MAX_TYPES_STACKPARAMS+1> m_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; virtual void allocate(); void compute_table(Table *); - typename ArrayTypes::t_x_array_const c_x; + typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_efloat_1d uCG; - typename ArrayTypes::t_efloat_1d uCGnew; typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; diff --git a/src/pair.h b/src/pair.h index 3378115e49..ecb54bcf4d 100644 --- a/src/pair.h +++ b/src/pair.h @@ -211,10 +211,12 @@ class Pair : protected Pointers { double tabinner; // inner cutoff for Coulomb table double tabinner_disp; // inner cutoff for dispersion table + public: // custom data type for accessing Coulomb tables typedef union {int i; float f;} union_int_float_t; + protected: int vflag_fdotr; int maxeatom,maxvatom; diff --git a/src/pair_table.h b/src/pair_table.h index caffebdf31..b723fd2d98 100644 --- a/src/pair_table.h +++ b/src/pair_table.h @@ -40,9 +40,9 @@ class PairTable : public Pair { virtual double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &); - protected: enum{LOOKUP,LINEAR,SPLINE,BITMAP}; + protected: int tabstyle,tablength; struct Table { int ninput,rflag,fpflag,match,ntablebits; From 52761aee0dc0ab1a6319c9d8ab7baa1f6940351b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 11 Jan 2017 13:18:13 -0700 Subject: [PATCH 075/439] it compiles. --- src/KOKKOS/neigh_list_kokkos.h | 2 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 32e6e704ae..b43e1106f2 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -90,7 +90,7 @@ public: KOKKOS_INLINE_FUNCTION static AtomNeighborsConst static_neighbors_const(int i, typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_int_1d d_numneigh) { + typename ArrayTypes::t_int_1d_const d_numneigh) { return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), &d_neighbors(i,1)-&d_neighbors(i,0)); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index c6206b828b..2a9e1bb13b 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -410,7 +410,7 @@ compute_item( f(j,2) -= delz*fpair; } - auto evdwl = compute_evdwl( + auto evdwl = compute_evdwl( rsq,itype,jtype,d_table_const); double evdwlOld; From 3580e5409de58417370feae7eb7727ef9480fbde Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Jan 2017 09:00:07 -0700 Subject: [PATCH 076/439] Fixing Kokkos CUDA compile error --- lib/kokkos/Makefile.kokkos | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 73a332ee11..94d0452428 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -20,7 +20,7 @@ KOKKOS_OPTIONS ?= "" #Default settings specific options #Options: force_uvm,use_ldg,rdc,enable_lambda -KOKKOS_CUDA_OPTIONS ?= "" +KOKKOS_CUDA_OPTIONS ?= "enable_lambda" # Check for general settings From 0c3b9426862c4da7730834a194a6e936c7593a7a Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 12 Jan 2017 13:50:30 -0700 Subject: [PATCH 077/439] cleanup changes to Install.sh --- src/KOKKOS/Install.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index e76f62d65d..cf753ecee8 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -#touch ../accelerator_kokkos.h -#touch ../memory.h +touch ../accelerator_kokkos.h +touch ../memory.h # list of files with optional dependcies @@ -196,7 +196,7 @@ action pair_vashishta_kokkos.h pair_vashishta.h action pair_table_kokkos.cpp action pair_table_kokkos.h action pair_table_rx_kokkos.cpp pair_table_rx.cpp -action pair_table_rx_kokkos.h pair_table_rx.h +action pair_table_rx_kokkos.h pair_table_rx.h action pair_tersoff_kokkos.cpp pair_tersoff.cpp action pair_tersoff_kokkos.h pair_tersoff.h action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp From 4dab6737ba59e402bf9a7609e66e24a75c313699 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 12 Jan 2017 14:15:42 -0700 Subject: [PATCH 078/439] remove leftover code --- src/KOKKOS/pair_table_rx_kokkos.cpp | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 2a9e1bb13b..66089009a2 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -179,20 +179,6 @@ void PairTableRXKokkos::compute(int eflag_in, int vflag_in) compute_style(eflag_in,vflag_in); } -template -template -PairTableRXKokkos::Functor::Functor( - PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr)//: -//c(*c_ptr),f(c.f),uCG(c.uCG),uCGnew(c.uCGnew),list(*list_ptr) -{} - -template -template -PairTableRXKokkos::Functor::~Functor() { -//c.cleanup_copy(); -//list.clean_copy(); -} - KOKKOS_INLINE_FUNCTION static int sbmask(const int& j) { return j >> SBBITS & 3; From cce10f6dff0dc0c28729e5787e9bc998751692b5 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Thu, 12 Jan 2017 14:19:10 -0700 Subject: [PATCH 079/439] remove more leftover code --- src/KOKKOS/pair_table_rx_kokkos.h | 33 ------------------------------- 1 file changed, 33 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index fdd863e4bc..4e94802d72 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -106,39 +106,6 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; - /* a duplicate of PairComputeFunctor to deal with uCG */ - template - struct Functor { - using device_type = DeviceType; - typedef EV_FLOAT value_type; - //PairTableRXKokkos c; - // arrays are atomic for Half(Thread) neighbor style - Kokkos::View::value> > f; - Kokkos::View::value> > uCG; - Kokkos::View::value> > uCGnew; - //NeighListKokkos list; - Functor(PairTableRXKokkos* c_ptr, NeighListKokkos* list_ptr); - ~Functor(); - KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { - return j >> SBBITS & 3; - } - template - KOKKOS_INLINE_FUNCTION - EV_FLOAT compute_item(const int&) const; - KOKKOS_INLINE_FUNCTION - void - ev_tally(EV_FLOAT &ev, const int &i, const int &j, - const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx, - const F_FLOAT &dely, const F_FLOAT &delz) const; - KOKKOS_INLINE_FUNCTION - void operator()(const int) const; - KOKKOS_INLINE_FUNCTION - void operator()(const int, value_type&) const; - }; - }; } From 0635151e2db0e53b3680f5bc8613c078e99cf901 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Jan 2017 16:22:24 -0700 Subject: [PATCH 080/439] Fixing neighbor bug --- src/neighbor.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/neighbor.cpp b/src/neighbor.cpp index 59abc29f19..af59391209 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -909,9 +909,10 @@ void Neighbor::init_pair() done = 1; for (i = 0; i < npair_perpetual; i++) { ptr = NULL; - if (lists[plist[i]]->listcopy) ptr = lists[plist[i]]->listcopy; - if (lists[plist[i]]->listskip) ptr = lists[plist[i]]->listskip; if (lists[plist[i]]->listfull) ptr = lists[plist[i]]->listfull; + if (lists[plist[i]]->listcopy) ptr = lists[plist[i]]->listcopy; + // listskip check must be after listfull check + if (lists[plist[i]]->listskip) ptr = lists[plist[i]]->listskip; if (ptr == NULL) continue; for (m = 0; m < nrequest; m++) if (ptr == lists[m]) break; From 5b7ab135dd849b2dbc74118036e872a1e20d2c43 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 12 Jan 2017 16:22:38 -0700 Subject: [PATCH 081/439] Fixing Kokkos neighbor bug --- src/neigh_request.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp index a8ba8496cd..7f5d9a6195 100644 --- a/src/neigh_request.cpp +++ b/src/neigh_request.cpp @@ -138,6 +138,8 @@ int NeighRequest::identical(NeighRequest *other) if (ghost != other->ghost) same = 0; if (omp != other->omp) same = 0; if (intel != other->intel) same = 0; + if (kokkos_host != other->kokkos_host) same = 0; + if (kokkos_device != other->kokkos_device) same = 0; if (ssa != other->ssa) same = 0; if (copy != other->copy_original) same = 0; From c15d6580da4174c247b9dc6af108b02b6b3aa47c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Jan 2017 10:01:22 -0700 Subject: [PATCH 082/439] Fixing issue in pair_multi_lucy_rx_kokkos found by ibaned --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 24502f875c..fac1478e32 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -277,7 +277,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::value> > a_f = f; - int i,j,jj,inum,jnum,itype,jtype,itable; + int i,jj,inum,jnum,itype,jtype,itable; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq; @@ -431,7 +431,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute From 2a35fa7a4e253facc698e834d47a0ccb2cd2cace Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Jan 2017 10:37:31 -0700 Subject: [PATCH 083/439] Adding initial versions of pair_hybrid_kokkos and pair_hybrid_overlay_kokkos --- src/KOKKOS/Install.sh | 4 + src/KOKKOS/pair_hybrid_kokkos.cpp | 147 ++++++++++++++++++++++ src/KOKKOS/pair_hybrid_kokkos.h | 109 ++++++++++++++++ src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 28 +++++ src/KOKKOS/pair_hybrid_overlay_kokkos.h | 48 +++++++ src/pair_hybrid.h | 6 +- src/pair_hybrid_overlay.h | 2 +- 7 files changed, 338 insertions(+), 6 deletions(-) create mode 100644 src/KOKKOS/pair_hybrid_kokkos.cpp create mode 100644 src/KOKKOS/pair_hybrid_kokkos.h create mode 100644 src/KOKKOS/pair_hybrid_overlay_kokkos.cpp create mode 100644 src/KOKKOS/pair_hybrid_overlay_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index cf753ecee8..198946d9f0 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -154,6 +154,10 @@ action pair_eam_fs_kokkos.cpp pair_eam_fs.cpp action pair_eam_fs_kokkos.h pair_eam_fs.h action pair_exp6_rx_kokkos.cpp pair_exp6_rx.cpp action pair_exp6_rx_kokkos.h pair_exp6_rx.h +action pair_hybrid_kokkos.cpp +action pair_hybrid_kokkos.h +action pair_hybrid_overlay_kokkos.cpp +action pair_hybrid_overlay_kokkos.h action pair_kokkos.h action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp new file mode 100644 index 0000000000..973d60348f --- /dev/null +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -0,0 +1,147 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_hybrid_kokkos.h" +#include "atom_kokkos.h" +#include "force.h" +#include "pair.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "update.h" +#include "comm.h" +#include "memory.h" +#include "error.h" +#include "respa.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp) +{ + atomKK = (AtomKokkos *) atom; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- */ + +PairHybridKokkos::~PairHybridKokkos() +{ + +} + +/* ---------------------------------------------------------------------- + call each sub-style's compute() or compute_outer() function + accumulate sub-style global/peratom energy/virial in hybrid + for global vflag = 1: + each sub-style computes own virial[6] + sum sub-style virial[6] to hybrid's virial[6] + for global vflag = 2: + call sub-style with adjusted vflag to prevent it calling + virial_fdotr_compute() + hybrid calls virial_fdotr_compute() on final accumulated f +------------------------------------------------------------------------- */ + +void PairHybridKokkos::compute(int eflag, int vflag) +{ + int i,j,m,n; + + // if no_virial_fdotr_compute is set and global component of + // incoming vflag = 2, then + // reset vflag as if global component were 1 + // necessary since one or more sub-styles cannot compute virial as F dot r + + int neighflag = lmp->kokkos->neighflag; + if (neighflag == FULL) no_virial_fdotr_compute = 1; + + if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = eflag_global = vflag_global = + eflag_atom = vflag_atom = 0; + + // check if global component of incoming vflag = 2 + // if so, reset vflag passed to substyle as if it were 0 + // necessary so substyle will not invoke virial_fdotr_compute() + + int vflag_substyle; + if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4; + else vflag_substyle = vflag; + + double *saved_special = save_special(); + + // check if we are running with r-RESPA using the hybrid keyword + + Respa *respa = NULL; + respaflag = 0; + if (strstr(update->integrate_style,"respa")) { + respa = (Respa *) update->integrate; + if (respa->nhybrid_styles > 0) respaflag = 1; + } + + for (m = 0; m < nstyles; m++) { + + set_special(m); + + if (!respaflag || (respaflag && respa->hybrid_compute[m])) { + + // invoke compute() unless compute flag is turned off or + // outerflag is set and sub-style has a compute_outer() method + + if (styles[m]->compute_flag == 0) continue; + atomKK->sync(styles[m]->execution_space,styles[m]->datamask_read); + if (outerflag && styles[m]->respa_enable) + styles[m]->compute_outer(eflag,vflag_substyle); + else styles[m]->compute(eflag,vflag_substyle); + atomKK->modified(styles[m]->execution_space,styles[m]->datamask_modify); + } + + restore_special(saved_special); + + // jump to next sub-style if r-RESPA does not want global accumulated data + + if (respaflag && !respa->tally_global) continue; + + if (eflag_global) { + eng_vdwl += styles[m]->eng_vdwl; + eng_coul += styles[m]->eng_coul; + } + if (vflag_global) { + for (n = 0; n < 6; n++) virial[n] += styles[m]->virial[n]; + } + if (eflag_atom) { + n = atom->nlocal; + if (force->newton_pair) n += atom->nghost; + double *eatom_substyle = styles[m]->eatom; + for (i = 0; i < n; i++) eatom[i] += eatom_substyle[i]; + } + if (vflag_atom) { + n = atom->nlocal; + if (force->newton_pair) n += atom->nghost; + double **vatom_substyle = styles[m]->vatom; + for (i = 0; i < n; i++) + for (j = 0; j < 6; j++) + vatom[i][j] += vatom_substyle[i][j]; + } + } + + delete [] saved_special; + + if (vflag_fdotr) virial_fdotr_compute(); +} diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h new file mode 100644 index 0000000000..cfcef7fb31 --- /dev/null +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -0,0 +1,109 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(hybrid/kk,PairHybridKokkos) + +#else + +#ifndef LMP_PAIR_HYBRID_KOKKOS_H +#define LMP_PAIR_HYBRID_KOKKOS_H + +#include +#include "pair_hybrid.h" + +namespace LAMMPS_NS { + +class PairHybridKokkos : public PairHybrid { + friend class FixGPU; + friend class FixIntel; + friend class FixOMP; + friend class Force; + friend class Respa; + friend class Info; + public: + PairHybridKokkos(class LAMMPS *); + virtual ~PairHybridKokkos(); + void compute(int, int); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Pair style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Pair style hybrid cannot have none as an argument + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +E: Pair hybrid sub-style is not used + +No pair_coeff command used a sub-style specified in the pair_style +command. + +E: Pair_modify special setting for pair hybrid incompatible with global special_bonds setting + +Cannot override a setting of 0.0 or 1.0 or change a setting between +0.0 and 1.0. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Invoked pair single on pair style none + +A command (e.g. a dump) attempted to invoke the single() function on a +pair style none, which is illegal. You are probably attempting to +compute per-atom quantities with an undefined pair style. + +E: Pair hybrid sub-style does not support single call + +You are attempting to invoke a single() call on a pair style +that doesn't support it. + +E: Pair hybrid single calls do not support per sub-style special bond values + +Self-explanatory. + +E: Unknown pair_modify hybrid sub-style + +The choice of sub-style is unknown. + +E: Coulomb cutoffs of pair hybrid sub-styles do not match + +If using a Kspace solver, all Coulomb cutoffs of long pair styles must +be the same. + +*/ diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp new file mode 100644 index 0000000000..55fed33f96 --- /dev/null +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -0,0 +1,28 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "pair_hybrid_overlay_kokkos.h" +#include "atom.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_request.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridOverlay(lmp) {} diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h new file mode 100644 index 0000000000..c9a50e3bb1 --- /dev/null +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -0,0 +1,48 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos) + +#else + +#ifndef LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H +#define LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H + +#include "pair_hybrid_overlay.h" + +namespace LAMMPS_NS { + +class PairHybridOverlayKokkos : public PairHybridOverlay { + public: + PairHybridOverlayKokkos(class LAMMPS *); + virtual ~PairHybridOverlayKokkos() {} +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair coeff for hybrid has invalid style + +Style in pair coeff must have been listed in pair_style command. + +*/ diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 4d224dafc3..a7a236d269 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -35,7 +35,7 @@ class PairHybrid : public Pair { public: PairHybrid(class LAMMPS *); virtual ~PairHybrid(); - void compute(int, int); + virtual void compute(int, int); void settings(int, char **); virtual void coeff(int, char **); void init_style(); @@ -88,10 +88,6 @@ class PairHybrid : public Pair { /* ERROR/WARNING messages: -E: Cannot yet use pair hybrid with Kokkos - -This feature is not yet supported. - E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the diff --git a/src/pair_hybrid_overlay.h b/src/pair_hybrid_overlay.h index 60cff45508..169583a48b 100644 --- a/src/pair_hybrid_overlay.h +++ b/src/pair_hybrid_overlay.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairHybridOverlay : public PairHybrid { public: PairHybridOverlay(class LAMMPS *); - ~PairHybridOverlay() {} + virtual ~PairHybridOverlay() {} void coeff(int, char **); private: From a42a666142cdab572ee6bac9ef81559f9c02ceb8 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 13 Jan 2017 13:23:26 -0700 Subject: [PATCH 084/439] support for eatom and vatom in pair_table_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 214 +++++++++++++++++++++------- src/KOKKOS/pair_table_rx_kokkos.h | 6 +- 2 files changed, 166 insertions(+), 54 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 66089009a2..7402a00900 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -155,6 +155,10 @@ template PairTableRXKokkos::~PairTableRXKokkos() { if (copymode) return; + + memory->destroy_kokkos(k_eatom,eatom); + memory->destroy_kokkos(k_vatom,vatom); + delete h_table; h_table = nullptr; delete d_table; @@ -257,14 +261,38 @@ template KOKKOS_INLINE_FUNCTION void ev_tally( + int eflag, + int eflag_atom, + int vflag, int vflag_global, + int vflag_atom, int nlocal, int i, int j, EV_FLOAT& ev, F_FLOAT epair, F_FLOAT fpair, - F_FLOAT delx, F_FLOAT dely, F_FLOAT delz) + F_FLOAT delx, F_FLOAT dely, F_FLOAT delz, + Kokkos::View::value> > v_vatom, + Kokkos::View::value> > v_eatom) { - if (vflag_global) { + if (eflag) { + if (eflag_atom) { + auto epairhalf = 0.5 * epair; + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) v_eatom[i] += epairhalf; + if (NEWTON_PAIR || j < nlocal) v_eatom[j] += epairhalf; + } else { + v_eatom[i] += epairhalf; + } + } + } + + if (vflag) { auto v0 = delx*delx*fpair; auto v1 = dely*dely*fpair; auto v2 = delz*delz*fpair; @@ -272,39 +300,69 @@ ev_tally( auto v4 = delx*delz*fpair; auto v5 = dely*delz*fpair; - if (NEIGHFLAG!=FULL) { - if (NEWTON_PAIR) { - ev.v[0] += v0; - ev.v[1] += v1; - ev.v[2] += v2; - ev.v[3] += v3; - ev.v[4] += v4; - ev.v[5] += v5; + if (vflag_global) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR) { + ev.v[0] += v0; + ev.v[1] += v1; + ev.v[2] += v2; + ev.v[3] += v3; + ev.v[4] += v4; + ev.v[5] += v5; + } else { + if (i < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + if (j < nlocal) { + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } } else { - if (i < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } - if (j < nlocal) { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; - } + ev.v[0] += 0.5*v0; + ev.v[1] += 0.5*v1; + ev.v[2] += 0.5*v2; + ev.v[3] += 0.5*v3; + ev.v[4] += 0.5*v4; + ev.v[5] += 0.5*v5; + } + } + + if (vflag_atom) { + if (NEIGHFLAG!=FULL) { + if (NEWTON_PAIR || i < nlocal) { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; + } + if (NEWTON_PAIR || j < nlocal) { + v_vatom(j,0) += 0.5*v0; + v_vatom(j,1) += 0.5*v1; + v_vatom(j,2) += 0.5*v2; + v_vatom(j,3) += 0.5*v3; + v_vatom(j,4) += 0.5*v4; + v_vatom(j,5) += 0.5*v5; + } + } else { + v_vatom(i,0) += 0.5*v0; + v_vatom(i,1) += 0.5*v1; + v_vatom(i,2) += 0.5*v2; + v_vatom(i,3) += 0.5*v3; + v_vatom(i,4) += 0.5*v4; + v_vatom(i,5) += 0.5*v5; } - } else { - ev.v[0] += 0.5*v0; - ev.v[1] += 0.5*v1; - ev.v[2] += 0.5*v2; - ev.v[3] += 0.5*v3; - ev.v[4] += 0.5*v4; - ev.v[5] += 0.5*v5; } } } @@ -338,8 +396,19 @@ compute_item( DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, - int vflag_global - ) { + int eflag, + int eflag_atom, + int vflag, + int vflag_global, + int vflag_atom, + Kokkos::View::value> > v_vatom, + Kokkos::View::value> > v_eatom) { EV_FLOAT ev; auto i = d_ilist(ii); auto xtmp = x(i,0); @@ -423,7 +492,10 @@ compute_item( if (EVFLAG) { ev_tally( - vflag_global,nlocal,i,j,ev,evdwl,fpair,delx,dely,delz); + eflag,eflag_atom, + vflag,vflag_global,vflag_atom, + nlocal,i,j,ev,evdwl,fpair,delx,dely,delz, + v_vatom, v_eatom); } } } @@ -440,7 +512,6 @@ compute_item( template static void compute_all_items( - int eflag, int vflag, int newton_pair, EV_FLOAT& ev, int nlocal, @@ -467,7 +538,19 @@ static void compute_all_items( DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, - int vflag_global) { + int eflag, + int eflag_atom, + int vflag, + int vflag_global, + int vflag_atom, + Kokkos::View::value> > v_vatom, + Kokkos::View::value> > v_eatom) { if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { @@ -477,14 +560,16 @@ static void compute_all_items( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } else { energy_virial += compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } }, ev); } else { @@ -495,13 +580,15 @@ static void compute_all_items( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } else { compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, v_vatom, v_eatom); } }); } @@ -537,8 +624,16 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - if (eflag_atom) error->all(FLERR, "pair table/rx/kk does not handle eflag_atom\n"); - if (vflag_atom) error->all(FLERR, "pair table/rx/kk does not handle vflag_atom\n"); + if (eflag_atom) { + memory->destroy_kokkos(k_eatom,eatom); + memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); + d_eatom = k_eatom.d_view; + } + if (vflag_atom) { + memory->destroy_kokkos(k_vatom,vatom); + memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); + d_vatom = k_vatom.d_view; + } atomKK->sync(execution_space,datamask_read); if (eflag || vflag) atomKK->modified(execution_space,datamask_modify); @@ -578,34 +673,38 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == HALFTHREAD) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } else if (neighflag == HALF) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } else { if (neighflag == HALFTHREAD) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } else if (neighflag == HALF) { compute_all_items( - eflag, vflag, newton_pair, ev, nlocal, + newton_pair, ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, vflag_global); + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } @@ -620,6 +719,16 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) } if (vflag_fdotr) pair_virial_fdotr_compute(this); + + if (eflag_atom) { + k_eatom.template modify(); + k_eatom.template sync(); + } + + if (vflag_atom) { + k_vatom.template modify(); + k_vatom.template sync(); + } } template @@ -1126,6 +1235,7 @@ void PairTableRXKokkos::cleanup_copy() { vatom = NULL; h_table=NULL; d_table=NULL; } + namespace LAMMPS_NS { template class PairTableRXKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 4e94802d72..c7ecd370a4 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -88,8 +88,6 @@ class PairTableRXKokkos : public PairTable { typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; int neighflag; @@ -106,6 +104,10 @@ class PairTableRXKokkos : public PairTable { int isite1, isite2; bool fractionalWeighting; + typename ArrayTypes::tdual_efloat_1d k_eatom; + typename ArrayTypes::tdual_virial_array k_vatom; + typename ArrayTypes::t_efloat_1d d_eatom; + typename ArrayTypes::t_virial_array d_vatom; }; } From 2b2998052c567719d6076435b640186105dda2ce Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 13 Jan 2017 13:50:21 -0700 Subject: [PATCH 085/439] Fixing inheritance issue in pair_hybrid_overlay_kokkos --- src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 116 +++++++++++++++++++++- src/KOKKOS/pair_hybrid_overlay_kokkos.h | 8 +- 2 files changed, 121 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index 55fed33f96..79d9c63221 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -25,4 +25,118 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridOverlay(lmp) {} +PairHybridOverlayKokkos::PairHybridOverlayKokkos(LAMMPS *lmp) : PairHybridKokkos(lmp) {} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairHybridOverlayKokkos::coeff(int narg, char **arg) +{ + if (narg < 3) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // 3rd arg = pair sub-style name + // 4th arg = pair sub-style index if name used multiple times + // allow for "none" as valid sub-style name + + int multflag; + int m; + + for (m = 0; m < nstyles; m++) { + multflag = 0; + if (strcmp(arg[2],keywords[m]) == 0) { + if (multiple[m]) { + multflag = 1; + if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients"); + if (!isdigit(arg[3][0])) + error->all(FLERR,"Incorrect args for pair coefficients"); + int index = force->inumeric(FLERR,arg[3]); + if (index == multiple[m]) break; + else continue; + } else break; + } + } + + int none = 0; + if (m == nstyles) { + if (strcmp(arg[2],"none") == 0) none = 1; + else error->all(FLERR,"Pair coeff for hybrid has invalid style"); + } + + // move 1st/2nd args to 2nd/3rd args + // if multflag: move 1st/2nd args to 3rd/4th args + // just copy ptrs, since arg[] points into original input line + + arg[2+multflag] = arg[1]; + arg[1+multflag] = arg[0]; + + // invoke sub-style coeff() starting with 1st remaining arg + + if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]); + + // set setflag and which type pairs map to which sub-style + // if sub-style is none: set hybrid subflag, wipe out map + // else: set hybrid setflag & map only if substyle setflag is set + // if sub-style is new for type pair, add as multiple mapping + // if sub-style exists for type pair, don't add, just update coeffs + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + if (none) { + setflag[i][j] = 1; + nmap[i][j] = 0; + count++; + } else if (styles[m]->setflag[i][j]) { + int k; + for (k = 0; k < nmap[i][j]; k++) + if (map[i][j][k] == m) break; + if (k == nmap[i][j]) map[i][j][nmap[i][j]++] = m; + setflag[i][j] = 1; + count++; + } + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + combine sub-style neigh list requests and create new ones if needed +------------------------------------------------------------------------- */ + +void PairHybridOverlayKokkos::modify_requests() +{ + int i,j; + NeighRequest *irq,*jrq; + + // loop over pair requests only + // if a previous list is same kind with same skip attributes + // then make this one a copy list of that one + // works whether both lists are no-skip or yes-skip + // will not point a list at a copy list, but at copy list's parent + + for (i = 0; i < neighbor->nrequest; i++) { + if (!neighbor->requests[i]->pair) continue; + + irq = neighbor->requests[i]; + for (j = 0; j < i; j++) { + if (!neighbor->requests[j]->pair) continue; + jrq = neighbor->requests[j]; + if (irq->same_kind(jrq) && irq->same_skip(jrq)) { + irq->copy = 1; + irq->otherlist = j; + break; + } + } + } + + // perform same operations on skip lists as pair style = hybrid + + PairHybrid::modify_requests(); +} diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index c9a50e3bb1..2e4899a1f3 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -20,14 +20,18 @@ PairStyle(hybrid/overlay/kk,PairHybridOverlayKokkos) #ifndef LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H #define LMP_PAIR_HYBRID_OVERLAY_KOKKOS_H -#include "pair_hybrid_overlay.h" +#include "pair_hybrid_kokkos.h" namespace LAMMPS_NS { -class PairHybridOverlayKokkos : public PairHybridOverlay { +class PairHybridOverlayKokkos : public PairHybridKokkos { public: PairHybridOverlayKokkos(class LAMMPS *); virtual ~PairHybridOverlayKokkos() {} + void coeff(int, char **); + + private: + void modify_requests(); }; } From 688df1c2542cef4461b99e99632cce54dd0eb51d Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 13 Jan 2017 14:40:36 -0700 Subject: [PATCH 086/439] fix CUDA type issues in pair_table_rx_kokkos stop using the global DAT, use the pair's DeviceType for all the relevant types. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 34 +++++++++++++++++------------ src/KOKKOS/pair_table_rx_kokkos.h | 3 --- 2 files changed, 20 insertions(+), 17 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 7402a00900..58108c9308 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -272,11 +272,11 @@ ev_tally( F_FLOAT epair, F_FLOAT fpair, F_FLOAT delx, F_FLOAT dely, F_FLOAT delz, Kokkos::View::t_virial_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_eatom) { @@ -390,10 +390,14 @@ compute_item( typename ArrayTypes::t_f_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > f, - Kokkos::View::value> > uCG, - Kokkos::View::value> > uCGnew, + Kokkos::View::t_efloat_1d::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > uCG, + Kokkos::View::t_efloat_1d::array_layout, + DeviceType, + Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, int eflag, @@ -402,11 +406,11 @@ compute_item( int vflag_global, int vflag_atom, Kokkos::View::t_virial_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_eatom) { EV_FLOAT ev; @@ -532,9 +536,11 @@ static void compute_all_items( typename ArrayTypes::t_f_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > f, - Kokkos::View::t_efloat_1d::array_layout, DeviceType,Kokkos::MemoryTraits::value> > uCG, - Kokkos::View::t_efloat_1d::array_layout, DeviceType,Kokkos::MemoryTraits::value> > uCGnew, int isite1, int isite2, typename PairTableRXKokkos::TableDeviceConst d_table_const, @@ -544,11 +550,11 @@ static void compute_all_items( int vflag_global, int vflag_atom, Kokkos::View::t_virial_array::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits::value> > v_eatom) { if (eflag || vflag) { @@ -627,12 +633,12 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (eflag_atom) { memory->destroy_kokkos(k_eatom,eatom); memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom"); - d_eatom = k_eatom.d_view; + d_eatom = k_eatom.template view(); } if (vflag_atom) { memory->destroy_kokkos(k_vatom,vatom); memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom"); - d_vatom = k_vatom.d_view; + d_vatom = k_vatom.template view(); } atomKK->sync(execution_space,datamask_read); diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index c7ecd370a4..54c114a433 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -30,9 +30,6 @@ namespace LAMMPS_NS { template class PairTableRXKokkos : public PairTable { public: - - using DAT = ArrayTypes; - enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; typedef DeviceType device_type; From 91d68e26eff86b7e1fe50bb3786b13b7f6a07b30 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 12:26:00 -0700 Subject: [PATCH 087/439] Prevent overlapping host/device computation in pair_hybrid_kokkos --- src/KOKKOS/pair_hybrid_kokkos.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 973d60348f..9c0948b7d4 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -35,6 +35,11 @@ using namespace LAMMPS_NS; PairHybridKokkos::PairHybridKokkos(LAMMPS *lmp) : PairHybrid(lmp) { atomKK = (AtomKokkos *) atom; + + // prevent overlapping host/device computation, which isn't + // yet supported by pair_hybrid_kokkos + execution_space = Device; + datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; } From 8b4130c0cbbbf6bfb69e01d51f5ba47c94ecd3ed Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 13:28:55 -0700 Subject: [PATCH 088/439] Fixing issue with pressure in pair_hybrid_kokkos --- src/KOKKOS/pair_hybrid_kokkos.cpp | 9 ++++++++- src/KOKKOS/pair_hybrid_kokkos.h | 9 +++++++++ 2 files changed, 17 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 9c0948b7d4..337b56c6ce 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -148,5 +148,12 @@ void PairHybridKokkos::compute(int eflag, int vflag) delete [] saved_special; - if (vflag_fdotr) virial_fdotr_compute(); + // perform virial_fdotr on device + + atomKK->sync(Device,X_MASK|F_MASK); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + + if (vflag_fdotr) + pair_virial_fdotr_compute(this); } diff --git a/src/KOKKOS/pair_hybrid_kokkos.h b/src/KOKKOS/pair_hybrid_kokkos.h index cfcef7fb31..62d325925b 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.h +++ b/src/KOKKOS/pair_hybrid_kokkos.h @@ -22,6 +22,8 @@ PairStyle(hybrid/kk,PairHybridKokkos) #include #include "pair_hybrid.h" +#include "pair_kokkos.h" +#include "kokkos_type.h" namespace LAMMPS_NS { @@ -33,9 +35,16 @@ class PairHybridKokkos : public PairHybrid { friend class Respa; friend class Info; public: + typedef LMPDeviceType device_type; + PairHybridKokkos(class LAMMPS *); virtual ~PairHybridKokkos(); void compute(int, int); + + private: + DAT::t_x_array_randomread x; + DAT::t_f_array f; + friend void pair_virial_fdotr_compute(PairHybridKokkos*); }; } From 5569c4c130c08656ddf4313127effcd039185bf6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 16:19:25 -0700 Subject: [PATCH 089/439] Fixing GPU memory issue with fix_property_atom_kokkos --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 58fc9c46c3..82d45dfcd4 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -86,12 +86,12 @@ void AtomVecDPDKokkos::grow(int n) memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); - grow_reset(); - sync(Host,ALL_MASK); - if (atom->nextra_grow) for (int iextra = 0; iextra < atom->nextra_grow; iextra++) modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); + + grow_reset(); + sync(Host,ALL_MASK); } /* ---------------------------------------------------------------------- From 96636c7514a8fa9f978e3bbb42972a986e458285 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 17 Jan 2017 16:43:55 -0700 Subject: [PATCH 090/439] Fixing warnings in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++-- src/KOKKOS/pair_exp6_rx_kokkos.h | 18 ++++++++++++++++++ 2 files changed, 20 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 3ce6b78e57..9be44666aa 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -284,7 +284,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::value> > a_uCG = uCG; Kokkos::View::value> > a_uCGnew = uCGnew; - int i,j,jj,jnum,itype,jtype; + int i,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq,r2inv,r6inv,forceExp6,factor_lj; double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc; @@ -508,7 +508,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeall(FLERR,"alpha_ij is 6.0 in pair exp6"); + k_error_flag.d_view() = 1; // A3. Compute some convenient quantities for evaluating the force rminv = 1.0/rm12_ij; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 488c9d0039..1f2172471b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -150,6 +150,24 @@ class PairExp6rxKokkos : public PairExp6rx { friend void pair_virial_fdotr_compute(PairExp6rxKokkos*); }; + +// optimized version of pow(x,n) with n being integer +// up to 10x faster than pow(x,y) + +KOKKOS_INLINE_FUNCTION +static double powint(const double &x, const int n) { + double yy,ww; + + if (x == 0.0) return 0.0; + int nn = (n > 0) ? n : -n; + ww = x; + + for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) + if (nn & 1) yy *= ww; + + return (n > 0) ? yy : 1.0/yy; +}; + } #endif From b38733e5a2b73e6f1a3d6ec37958bc68251f2bca Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 10:15:06 -0700 Subject: [PATCH 091/439] Fixing GPU memory issue in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 9be44666aa..bde3a32b4b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -659,6 +659,10 @@ void PairExp6rxKokkos::coeff(int narg, char **arg) s_coeffEps[i] = coeffEps[i]; s_coeffRm[i] = coeffRm[i]; } + + k_params.template modify(); + k_params.template sync(); + d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ @@ -776,10 +780,6 @@ void PairExp6rxKokkos::read_file(char *file) } delete [] words; - - k_params.template modify(); - k_params.template sync(); - d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ From 2d32fa8ccb046159155212e36b09b663608525d5 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 12:53:40 -0700 Subject: [PATCH 092/439] Fixing GPU memory issues in atom_vec_dpd_kokkos --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 45 +++++++++++++++++++----------- 1 file changed, 28 insertions(+), 17 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 82d45dfcd4..699ea61c9d 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -256,7 +256,7 @@ int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, // Choose correct forward PackComm kernel if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, @@ -292,7 +292,7 @@ int AtomVecDPDKokkos::pack_comm_kokkos(const int &n, } LMPHostType::fence(); } else { - sync(Device,X_MASK); + sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackComm f(atomKK->k_x, @@ -400,8 +400,8 @@ struct AtomVecDPDKokkos_PackCommSelf { int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, const int nfirst, const int &pbc_flag, const int* const pbc) { if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, @@ -437,8 +437,8 @@ int AtomVecDPDKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list } LMPHostType::fence(); } else { - sync(Device,X_MASK); - modified(Device,X_MASK); + sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); if(pbc_flag) { if(domain->triclinic) { struct AtomVecDPDKokkos_PackCommSelf f(atomKK->k_x, @@ -520,16 +520,16 @@ struct AtomVecDPDKokkos_UnpackComm { void AtomVecDPDKokkos::unpack_comm_kokkos(const int &n, const int &first, const DAT::tdual_xfloat_2d &buf ) { if(commKK->forward_comm_on_host) { - sync(Host,X_MASK); - modified(Host,X_MASK); + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, buf,first); Kokkos::parallel_for(n,f); LMPDeviceType::fence(); } else { - sync(Device,X_MASK); - modified(Device,X_MASK); + sync(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + modified(Device,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); struct AtomVecDPDKokkos_UnpackComm f(atomKK->k_x, atomKK->k_dpdTheta,atomKK->k_uCond,atomKK->k_uMech,atomKK->k_uChem, buf,first); @@ -1107,9 +1107,13 @@ struct AtomVecDPDKokkos_UnpackBorder { void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, const DAT::tdual_xfloat_2d &buf,ExecutionSpace space) { - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); while (first+n >= nmax) grow(0); - modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); if(space==Host) { struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), h_x,h_tag,h_type,h_mask, @@ -1137,7 +1141,9 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1168,7 +1174,9 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK); h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1489,7 +1497,8 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK); + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; @@ -1547,7 +1556,8 @@ int AtomVecDPDKokkos::size_restart() int AtomVecDPDKokkos::pack_restart(int i, double *buf) { sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); int m = 1; buf[m++] = h_x(i,0); @@ -1586,7 +1596,8 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); } modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK ); + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; From e05b1322895337ed3653b74adebfc54208db3649 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 14:18:35 -0700 Subject: [PATCH 093/439] Fixing error check in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index aff2cdfa2d..40b44d6744 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -404,7 +404,8 @@ void FixEOStableRXKokkos::temperature_lookup(int id, double ui, doub if(it==maxit){ if(isnan(f1) || isnan(f2) || isnan(ui) || isnan(thetai) || isnan(t1) || isnan(t2)) k_error_flag.d_view() = 2; - k_error_flag.d_view() = 3; + else + k_error_flag.d_view() = 3; } thetai = temp; } From 116ae9d0c42aa949f9478a95ba20654804442381 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 18 Jan 2017 14:51:35 -0700 Subject: [PATCH 094/439] Fixing copy bug in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index bde3a32b4b..acba9e473b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -1095,7 +1095,7 @@ void PairExp6rxKokkos::polynomialScaling(double phi, double &alpha, alpha = (s_coeffAlpha[0]*phi5 + s_coeffAlpha[1]*phi4 + s_coeffAlpha[2]*phi3 + s_coeffAlpha[3]*phi2 + s_coeffAlpha[4]*phi + s_coeffAlpha[5]); epsilon *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); - rm *= (s_coeffEps[0]*phi5 + s_coeffEps[1]*phi4 + s_coeffEps[2]*phi3 + s_coeffEps[3]*phi2 + s_coeffEps[4]*phi + s_coeffEps[5]); + rm *= (s_coeffRm[0]*phi5 + s_coeffRm[1]*phi4 + s_coeffRm[2]*phi3 + s_coeffRm[3]*phi2 + s_coeffRm[4]*phi + s_coeffRm[5]); } /* ---------------------------------------------------------------------- */ From cf83ce454369b365efff7210382b7f2a3a246cf1 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 08:44:30 -0700 Subject: [PATCH 095/439] Adding zero compute to pair_dpd_fdt_energy_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 32 ++++++++++++----------- 1 file changed, 17 insertions(+), 15 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 5de2b38ed0..ec807a0e08 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -170,21 +170,23 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; if (splitFDT_flag) { - if (neighflag == HALF) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } - } else if (neighflag == HALFTHREAD) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (!a0_is_zero) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } } else { From 917ca19b340dec624890201ebb7280c2a64fef0a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 09:54:15 -0700 Subject: [PATCH 096/439] Fixing GPU memory issue in modify_kokkos, need to cherry pick back to Master --- src/KOKKOS/modify_kokkos.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/KOKKOS/modify_kokkos.cpp b/src/KOKKOS/modify_kokkos.cpp index ec3831dff8..b4a89c8e39 100644 --- a/src/KOKKOS/modify_kokkos.cpp +++ b/src/KOKKOS/modify_kokkos.cpp @@ -360,9 +360,7 @@ void ModifyKokkos::post_run() for (int i = 0; i < nfix; i++) { atomKK->sync(fix[i]->execution_space, fix[i]->datamask_read); - if (!fix[i]->kokkosable) lmp->kokkos->auto_sync = 1; fix[i]->post_run(); - lmp->kokkos->auto_sync = 0; atomKK->modified(fix[i]->execution_space, fix[i]->datamask_modify); } From de6442d8450cbebc62267dcc6872c58e68947766 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 11:55:22 -0700 Subject: [PATCH 097/439] Fixing GPU memory issues in Kokkos --- src/KOKKOS/domain_kokkos.cpp | 4 ++-- src/KOKKOS/verlet_kokkos.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/domain_kokkos.cpp b/src/KOKKOS/domain_kokkos.cpp index cf65316ec9..5c1f1a60b9 100644 --- a/src/KOKKOS/domain_kokkos.cpp +++ b/src/KOKKOS/domain_kokkos.cpp @@ -354,7 +354,6 @@ void DomainKokkos::pbc() } atomKK->sync(Device,X_MASK|V_MASK|MASK_MASK|IMAGE_MASK); - atomKK->modified(Device,X_MASK|V_MASK|IMAGE_MASK); if (xperiodic || yperiodic || zperiodic) { if (deform_vremap) { @@ -385,8 +384,9 @@ void DomainKokkos::pbc() Kokkos::parallel_for(nlocal,f); } } - LMPDeviceType::fence(); + + atomKK->modified(Device,X_MASK|V_MASK|IMAGE_MASK); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 20c4035276..53b4042376 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -170,7 +170,7 @@ void VerletKokkos::setup() modify->setup(vflag); output->setup(); - lmp->kokkos->auto_sync = 0; + lmp->kokkos->auto_sync = 1; update->setupflag = 1; } From 521f3df3d5939fe2d61b3fb9f2e756200822ba6e Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 19 Jan 2017 16:54:50 -0700 Subject: [PATCH 098/439] Initialize variables in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index acba9e473b..dd3228efc4 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -311,6 +311,9 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute Date: Tue, 24 Jan 2017 11:24:47 -0700 Subject: [PATCH 099/439] Fixing GPU memory issue in fix_eos_table_rx_kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 40b44d6744..38222e6dd7 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -45,6 +45,8 @@ template FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) : FixEOStableRX(lmp, narg, arg) { + int kokkosable = 1; + atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; @@ -181,7 +183,7 @@ void FixEOStableRXKokkos::init() } else { atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); - atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK | UCHEM_MASK); } error_check(); @@ -223,9 +225,8 @@ void FixEOStableRXKokkos::post_integrate() dvector = atomKK->k_dvector.view(); atomKK->sync(execution_space,MASK_MASK | UCOND_MASK | UMECH_MASK | UCHEM_MASK | DPDTHETA_MASK | DVECTOR_MASK); - atomKK->modified(execution_space,DPDTHETA_MASK); - Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); + atomKK->modified(execution_space,DPDTHETA_MASK); error_check(); From 8e808f6c6b861cd46329b3c4d58e97631661896d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 24 Jan 2017 11:45:27 -0700 Subject: [PATCH 100/439] Zeroing variables in pair_exp6_rx_kokkos to match pull request --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 66 ++++++++++++++++-------------- 1 file changed, 35 insertions(+), 31 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index dd3228efc4..23c217ef6e 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -311,9 +311,6 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } + + // + // Apply Mixing Rule to get the overall force for the CG pair + // + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if (NEWTON_PAIR || j < nlocal) { + a_f(j,0) -= delx*fpair; + a_f(j,1) -= dely*fpair; + a_f(j,2) -= delz*fpair; + } + + if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; + evdwl *= factor_lj; + + uCGnew_i += 0.5*evdwl; + if (NEWTON_PAIR || j < nlocal) + a_uCGnew[j] += 0.5*evdwl; + evdwl = evdwlOld; + if (EVFLAG) + ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } } From c617bc180afd1295fd49ffa71fdf779e8bf67603 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 08:52:17 -0700 Subject: [PATCH 101/439] Adding sync/modify to pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index fac1478e32..8399fccc64 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -183,8 +183,6 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in dvector = atomKK->k_dvector.view(); atomKK->sync(execution_space,X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK | DPDRHO_MASK | UCG_MASK | UCGNEW_MASK | DVECTOR_MASK); - if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); - else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); k_cutsq.template sync(); nlocal = atom->nlocal; @@ -231,6 +229,9 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in } } + if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); + else atomKK->modified(execution_space,F_MASK | UCG_MASK | UCGNEW_MASK); + k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view() == 1) @@ -454,7 +455,6 @@ void PairMultiLucyRXKokkos::computeLocalDensity() nlocal = atom->nlocal; atomKK->sync(execution_space,X_MASK | TYPE_MASK | DPDRHO_MASK); - atomKK->modified(execution_space,DPDRHO_MASK); const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); @@ -492,14 +492,14 @@ void PairMultiLucyRXKokkos::computeLocalDensity() Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + atomKK->modified(execution_space,DPDRHO_MASK); + // communicate and sum densities (on the host) if (newton_pair) { - atomKK->modified(execution_space,DPDRHO_MASK); atomKK->sync(Host,DPDRHO_MASK); comm->reverse_comm_pair(this); atomKK->modified(Host,DPDRHO_MASK); - atomKK->sync(execution_space,DPDRHO_MASK); } comm->forward_comm_pair(this); @@ -687,6 +687,8 @@ int PairMultiLucyRXKokkos::pack_forward_comm(int n, int *list, doubl { int i,j,m; + atomKK->sync(Host,DPDRHO_MASK); + m = 0; for (i = 0; i < n; i++) { j = list[i]; @@ -705,6 +707,8 @@ void PairMultiLucyRXKokkos::unpack_forward_comm(int n, int first, do m = 0; last = first + n; for (i = first; i < last; i++) h_rho[i] = buf[m++]; + + atomKK->modified(Host,DPDRHO_MASK); } /* ---------------------------------------------------------------------- */ From 8050eb3aa85c95fd55433208f185ff7f9bc74e02 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 09:17:59 -0700 Subject: [PATCH 102/439] Another tweak to sync/modify in pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 8399fccc64..2e6d48227f 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -496,11 +496,8 @@ void PairMultiLucyRXKokkos::computeLocalDensity() // communicate and sum densities (on the host) - if (newton_pair) { - atomKK->sync(Host,DPDRHO_MASK); + if (newton_pair) comm->reverse_comm_pair(this); - atomKK->modified(Host,DPDRHO_MASK); - } comm->forward_comm_pair(this); } @@ -648,6 +645,8 @@ template int PairMultiLucyRXKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf, int pbc_flag, int *pbc) { + atomKK->sync(execution_space,DPDRHO_MASK); + d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); @@ -672,6 +671,8 @@ void PairMultiLucyRXKokkos::unpack_forward_comm_kokkos(int n, int fi v_buf = buf.view(); Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); DeviceType::fence(); + + atomKK->modified(execution_space,DPDRHO_MASK); } template @@ -718,6 +719,8 @@ int PairMultiLucyRXKokkos::pack_reverse_comm(int n, int first, doubl { int i,m,last; + atomKK->sync(Host,DPDRHO_MASK); + m = 0; last = first + n; for (i = first; i < last; i++) buf[m++] = h_rho[i]; @@ -736,6 +739,8 @@ void PairMultiLucyRXKokkos::unpack_reverse_comm(int n, int *list, do j = list[i]; h_rho[j] += buf[m++]; } + + atomKK->modified(Host,DPDRHO_MASK); } /* ---------------------------------------------------------------------- */ From 6cc969db9282e5712ce659b951615b14366a7e78 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 09:24:13 -0700 Subject: [PATCH 103/439] Fixing warnings in Kokkos --- src/KOKKOS/fix_eos_table_rx_kokkos.cpp | 2 +- src/KOKKOS/rand_pool_wrap_kokkos.h | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp index 38222e6dd7..8487fd4c4f 100644 --- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp +++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp @@ -45,7 +45,7 @@ template FixEOStableRXKokkos::FixEOStableRXKokkos(LAMMPS *lmp, int narg, char **arg) : FixEOStableRX(lmp, narg, arg) { - int kokkosable = 1; + kokkosable = 1; atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; diff --git a/src/KOKKOS/rand_pool_wrap_kokkos.h b/src/KOKKOS/rand_pool_wrap_kokkos.h index 349896ee9a..ce134e5215 100644 --- a/src/KOKKOS/rand_pool_wrap_kokkos.h +++ b/src/KOKKOS/rand_pool_wrap_kokkos.h @@ -24,6 +24,7 @@ namespace LAMMPS_NS { struct RandWrap { class RanMars* rng; + KOKKOS_INLINE_FUNCTION RandWrap() { rng = NULL; } From be13ecfa17cf837b0b1b4a69f8b0e733b9c5dae3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 10:03:43 -0700 Subject: [PATCH 104/439] Fixing Kokkos warnings --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 2 ++ src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 13 +------------ 2 files changed, 3 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 2c2b78ac57..7d1749eb94 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -80,7 +80,9 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { int sbmask(const int& j) const; struct params_dpd { + KOKKOS_INLINE_FUNCTION params_dpd(){cut=0;a0=0;sigma=0;kappa=0;}; + KOKKOS_INLINE_FUNCTION params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;}; F_FLOAT cut,a0,sigma,kappa; }; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 2e6d48227f..30b49a8e8d 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -54,17 +54,6 @@ enum{NONE,RLINEAR,RSQ}; #define oneFluidParameter (-1) #define isOneFluid(_site) ( (_site) == oneFluidParameter ) -static const char cite_pair_multi_lucy_rx[] = - "pair_style multi/lucy/rx command:\n\n" - "@Article{Moore16,\n" - " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n" - " title = {A coarse-grain force field for RDX: Density dependent and energy conserving},\n" - " journal = {J. Chem. Phys.},\n" - " year = 2016,\n" - " volume = 144\n" - " pages = {104501}\n" - "}\n\n"; - /* ---------------------------------------------------------------------- */ template @@ -278,7 +267,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::value> > a_f = f; - int i,jj,inum,jnum,itype,jtype,itable; + int i,jj,jnum,itype,jtype,itable; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; double rsq; From 85c8db5f86c7becfdb6c2d6831368abebabae0d4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 10:09:45 -0700 Subject: [PATCH 105/439] Fixing warning in pair_dpd_fdt_energy_kokkos --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index ec807a0e08..84a489bcc3 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -277,7 +277,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp // The f array is atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jj,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r,rinv,wd,wr,factor_dpd; From ebe27c65e18645f6aded43a039c8c3af2337afac Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 26 Jan 2017 10:33:03 -0700 Subject: [PATCH 106/439] Removing duplicate code in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++-- src/KOKKOS/pair_exp6_rx_kokkos.h | 18 ------------------ 2 files changed, 2 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 23c217ef6e..962dcfd031 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -25,7 +25,7 @@ #include "force.h" #include "neigh_list.h" #include "math_const.h" -#include "math_special.h" +#include "math_special_kokkos.h" #include "memory.h" #include "error.h" #include "modify.h" @@ -36,7 +36,7 @@ using namespace LAMMPS_NS; using namespace MathConst; -using namespace MathSpecial; +using namespace MathSpecialKokkos; #define MAXLINE 1024 #define DELTA 4 diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 1f2172471b..488c9d0039 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -150,24 +150,6 @@ class PairExp6rxKokkos : public PairExp6rx { friend void pair_virial_fdotr_compute(PairExp6rxKokkos*); }; - -// optimized version of pow(x,n) with n being integer -// up to 10x faster than pow(x,y) - -KOKKOS_INLINE_FUNCTION -static double powint(const double &x, const int n) { - double yy,ww; - - if (x == 0.0) return 0.0; - int nn = (n > 0) ? n : -n; - ww = x; - - for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww) - if (nn & 1) yy *= ww; - - return (n > 0) ? yy : 1.0/yy; -}; - } #endif From a1f4551ac20e6660d7903f779ad67b4e56d7069d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 27 Jan 2017 10:18:41 -0700 Subject: [PATCH 107/439] Adding missing sync/modified in atom_vec_dpd_kokkos --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 101 ++++++++++++++++++++++++----- 1 file changed, 83 insertions(+), 18 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 699ea61c9d..820f11c215 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -156,6 +156,10 @@ void AtomVecDPDKokkos::grow_reset() void AtomVecDPDKokkos::copy(int i, int j, int delflag) { + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); + h_tag[j] = h_tag[i]; h_type[j] = h_type[i]; mask[j] = mask[i]; @@ -176,6 +180,10 @@ void AtomVecDPDKokkos::copy(int i, int j, int delflag) if (atom->nextra_grow) for (int iextra = 0; iextra < atom->nextra_grow; iextra++) modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); + + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); } /* ---------------------------------------------------------------------- */ @@ -546,6 +554,8 @@ int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, int i,j,m; double dx,dy,dz; + sync(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -590,6 +600,8 @@ int AtomVecDPDKokkos::pack_comm_vel(int n, int *list, double *buf, int i,j,m; double dx,dy,dz,dvx,dvy,dvz; + sync(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -674,6 +686,8 @@ void AtomVecDPDKokkos::unpack_comm(int n, int first, double *buf) h_uMech[i] = buf[m++]; h_uChem[i] = buf[m++]; } + + modified(Host,X_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); } /* ---------------------------------------------------------------------- */ @@ -696,6 +710,8 @@ void AtomVecDPDKokkos::unpack_comm_vel(int n, int first, double *buf) h_uMech[i] = buf[m++]; h_uChem[i] = buf[m++]; } + + modified(Host,X_MASK|V_MASK|DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK); } /* ---------------------------------------------------------------------- */ @@ -805,6 +821,8 @@ int AtomVecDPDKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DA { X_FLOAT dx,dy,dz; + sync(space,ALL_MASK); + if (pbc_flag != 0) { if (domain->triclinic == 0) { dx = pbc[0]*domain->xprd; @@ -864,6 +882,8 @@ int AtomVecDPDKokkos::pack_border(int n, int *list, double *buf, int i,j,m; double dx,dy,dz; + sync(Host,ALL_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -923,6 +943,8 @@ int AtomVecDPDKokkos::pack_border_vel(int n, int *list, double *buf, int i,j,m; double dx,dy,dz,dvx,dvy,dvz; + sync(Host,ALL_MASK); + m = 0; if (pbc_flag == 0) { for (i = 0; i < n; i++) { @@ -1016,6 +1038,9 @@ int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) { int i,j,m; + sync(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + m = 0; for (i = 0; i < n; i++) { j = list[i]; @@ -1035,6 +1060,9 @@ int AtomVecDPDKokkos::pack_border_hybrid(int n, int *list, double *buf) { int i,j,m; + sync(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + m = 0; for (i = 0; i < n; i++) { j = list[i]; @@ -1113,7 +1141,7 @@ void AtomVecDPDKokkos::unpack_border_kokkos(const int &n, const int &first, while (first+n >= nmax) grow(0); modified(space,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK); + UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); if(space==Host) { struct AtomVecDPDKokkos_UnpackBorder f(buf.view(), h_x,h_tag,h_type,h_mask, @@ -1141,9 +1169,7 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK); + h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1162,6 +1188,10 @@ void AtomVecDPDKokkos::unpack_border(int n, int first, double *buf) for (int iextra = 0; iextra < atom->nextra_border; iextra++) m += modify->fix[atom->extra_border[iextra]]-> unpack_border(n,first,&buf[m]); + + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); } /* ---------------------------------------------------------------------- */ @@ -1174,9 +1204,7 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) { if (i == nmax) grow(0); - modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| - DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| - UCG_MASK|UCGNEW_MASK); + h_x(i,0) = buf[m++]; h_x(i,1) = buf[m++]; h_x(i,2) = buf[m++]; @@ -1198,6 +1226,10 @@ void AtomVecDPDKokkos::unpack_border_vel(int n, int first, double *buf) for (int iextra = 0; iextra < atom->nextra_border; iextra++) m += modify->fix[atom->extra_border[iextra]]-> unpack_border(n,first,&buf[m]); + + modified(Host,X_MASK|V_MASK|TAG_MASK|TYPE_MASK|MASK_MASK| + DPDTHETA_MASK|UCOND_MASK|UMECH_MASK|UCHEM_MASK| + UCG_MASK|UCGNEW_MASK|DVECTOR_MASK); } /* ---------------------------------------------------------------------- */ @@ -1216,6 +1248,10 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) h_uCG(i) = buf[m++]; h_uCGnew(i) = buf[m++]; } + + modified(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + return m; } @@ -1235,6 +1271,10 @@ int AtomVecDPDKokkos::unpack_border_hybrid(int n, int first, double *buf) h_uCG(i) = buf[m++]; h_uCGnew(i) = buf[m++]; } + + modified(Host,DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); + return m; } @@ -1356,23 +1396,31 @@ int AtomVecDPDKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d int newsize = nsend*17/k_buf.view().dimension_1()+1; k_buf.resize(newsize,k_buf.view().dimension_1()); } + sync(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); if(space == Host) { AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); Kokkos::parallel_for(nsend,f); LMPHostType::fence(); - return nsend*17; } else { AtomVecDPDKokkos_PackExchangeFunctor f(atomKK,k_buf,k_sendlist,k_copylist,atom->nlocal,dim,lo,hi); Kokkos::parallel_for(nsend,f); LMPDeviceType::fence(); - return nsend*17; } + return nsend*17; } /* ---------------------------------------------------------------------- */ int AtomVecDPDKokkos::pack_exchange(int i, double *buf) { + sync(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); + int m = 1; buf[m++] = h_x(i,0); buf[m++] = h_x(i,1); @@ -1475,7 +1523,6 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre AtomVecDPDKokkos_UnpackExchangeFunctor f(atomKK,k_buf,k_count,dim,lo,hi); Kokkos::parallel_for(nrecv/17,f); LMPHostType::fence(); - return k_count.h_view(0); } else { k_count.h_view(0) = nlocal; k_count.modify(); @@ -1485,9 +1532,14 @@ int AtomVecDPDKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf,int nre LMPDeviceType::fence(); k_count.modify(); k_count.sync(); - - return k_count.h_view(0); } + + modified(space,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); + + return k_count.h_view(0); } /* ---------------------------------------------------------------------- */ @@ -1496,9 +1548,6 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) { int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | - UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; @@ -1523,6 +1572,11 @@ int AtomVecDPDKokkos::unpack_exchange(double *buf) m += modify->fix[atom->extra_grow[iextra]]-> unpack_exchange(nlocal,&buf[m]); + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK| DPDTHETA_MASK | UCOND_MASK | + UMECH_MASK | UCHEM_MASK | UCG_MASK | UCGNEW_MASK | + DVECTOR_MASK); + atom->nlocal++; return m; } @@ -1595,9 +1649,6 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) if (atom->nextra_store) memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); } - modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | - MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | - UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); int m = 1; h_x(nlocal,0) = buf[m++]; @@ -1621,6 +1672,10 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; } + modified(Host,X_MASK | V_MASK | TAG_MASK | TYPE_MASK | + MASK_MASK | IMAGE_MASK | DPDTHETA_MASK | + UCOND_MASK | UMECH_MASK | UCHEM_MASK | DVECTOR_MASK); + atom->nlocal++; return m; } @@ -1661,6 +1716,10 @@ void AtomVecDPDKokkos::create_atom(int itype, double *coord) h_uCGnew[nlocal] = 0.0; h_duChem[nlocal] = 0.0; + //atomKK->modified(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK| + // MASK_MASK|V_MASK|DPDRHO_MASK|UCOND_MASK|UMECH_MASK| + // UCHEM_MASK|UCG_MASK|UCGNEW_MASK); + atom->nlocal++; } @@ -1716,6 +1775,8 @@ int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) { h_dpdTheta(nlocal) = atof(values[0]); + atomKK->modified(Host,DPDTHETA_MASK); + return 1; } @@ -1725,6 +1786,8 @@ int AtomVecDPDKokkos::data_atom_hybrid(int nlocal, char **values) void AtomVecDPDKokkos::pack_data(double **buf) { + atomKK->sync(Host,TAG_MASK|TYPE_MASK|DPDTHETA_MASK|X_MASK|IMAGE_MASK); + int nlocal = atom->nlocal; for (int i = 0; i < nlocal; i++) { buf[i][0] = ubuf(h_tag(i)).d; @@ -1745,6 +1808,8 @@ void AtomVecDPDKokkos::pack_data(double **buf) int AtomVecDPDKokkos::pack_data_hybrid(int i, double *buf) { + atomKK->sync(Host,DPDTHETA_MASK); + buf[0] = h_dpdTheta(i); return 1; } From 43d61f313f566b53fd00112b594395a3c40b2145 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 22 Jan 2017 15:03:45 -0500 Subject: [PATCH 108/439] Initial bare-bones port of FixRX to Kokkos. Initial port of USER-DPD/fix_rx.cpp to KOKKOS/fix_rx_kokkos.cpp. Using parallel_reduce(...) but still using host-only data. TODO: 1. Switch to KOKKOS datatypes for sparse-kinetics data; dense is finished. 2. Switch to using KOKKOS data for dvector. 3. Remove dependencies in rhs(...) on atom. Store those consts in UserData{} or as member constants. 4. Port ComputeLocalTemp(...) to Kokkos (needs pairing algorithm). --- src/KOKKOS/fix_rx_kokkos.cpp | 887 +++++++++++++++++++++++++++++++++++ src/KOKKOS/fix_rx_kokkos.h | 124 +++++ 2 files changed, 1011 insertions(+) create mode 100644 src/KOKKOS/fix_rx_kokkos.cpp create mode 100644 src/KOKKOS/fix_rx_kokkos.h diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp new file mode 100644 index 0000000000..f8a10dff93 --- /dev/null +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -0,0 +1,887 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "fix_rx_kokkos.h" +#include "atom_masks.h" +#include "atom_kokkos.h" +#include "force.h" +#include "memory.h" +#include "update.h" +#include "respa.h" +#include "modify.h" +#include "error.h" +#include "math_special.h" + +#include // DBL_EPSILON + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathSpecial; + +#ifdef DBL_EPSILON + #define MY_EPSILON (10.0*DBL_EPSILON) +#else + #define MY_EPSILON (10.0*2.220446049250313e-16) +#endif + +#define SparseKinetics_enableIntegralReactions (true) +#define SparseKinetics_invalidIndex (-1) + +namespace /* anonymous */ +{ + +typedef double TimerType; +TimerType getTimeStamp(void) { return MPI_Wtime(); } +double getElapsedTime( const TimerType &t0, const TimerType &t1) { return t1-t0; } + +} // end namespace + +/* ---------------------------------------------------------------------- */ + +template +FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) : + FixRX(lmp, narg, arg), + pairDPDEKK(NULL), + update_kinetics_data(true) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; + + printf("Inside FixRxKokkos::FixRxKokkos\n"); +} + +template +FixRxKokkos::~FixRxKokkos() +{ + printf("Inside FixRxKokkos::~FixRxKokkos\n"); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::init() +{ + printf("Inside FixRxKokkos::init\n"); + + // Call the parent's version. + FixRX::init(); + + pairDPDEKK = dynamic_cast(pairDPDE); + if (pairDPDEKK == NULL) + error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix rx/kk"); + + if (update_kinetics_data) + create_kinetics_data(); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, void* v_params) const +{ + double *k1 = rwork; + double *k2 = k1 + nspecies; + double *k3 = k2 + nspecies; + double *k4 = k3 + nspecies; + double *yp = k4 + nspecies; + + const int numSteps = minSteps; + + const double h = t_stop / double(numSteps); + + // Run the requested steps with h. + for (int step = 0; step < numSteps; step++) + { + // k1 + rhs(0.0,y,k1,v_params); + + // k2 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies]; + + rhs(0.0,yp,k2,v_params); + + // k3 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies]; + + rhs(0.0,yp,k3,v_params); + + // k4 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + h*k3[ispecies]; + + rhs(0.0,yp,k4,v_params); + + for (int ispecies = 0; ispecies < nspecies; ispecies++) + y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0); + + } // end for (int step... + +} + +/* ---------------------------------------------------------------------- */ + +// f1 = dt*f(t,x) +// f2 = dt*f(t+ c20*dt,x + c21*f1) +// f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2) +// f4 = dt*f(t+ c40*dt,x + c41*f1 + c42*f2 + c43*f3) +// f5 = dt*f(t+dt,x + c51*f1 + c52*f2 + c53*f3 + c54*f4) +// f6 = dt*f(t+ c60*dt,x + c61*f1 + c62*f2 + c63*f3 + c64*f4 + c65*f5) +// +// fifth-order runge-kutta integration +// x5 = x + b1*f1 + b3*f3 + b4*f4 + b5*f5 + b6*f6 +// fourth-order runge-kutta integration +// x = x + a1*f1 + a3*f3 + a4*f4 + a5*f5 + +template +void FixRxKokkos::rkf45_step (const int neq, const double h, double y[], double y_out[], double rwk[], void* v_param) const +{ + const double c21=0.25; + const double c31=0.09375; + const double c32=0.28125; + const double c41=0.87938097405553; + const double c42=-3.2771961766045; + const double c43=3.3208921256258; + const double c51=2.0324074074074; + const double c52=-8.0; + const double c53=7.1734892787524; + const double c54=-0.20589668615984; + const double c61=-0.2962962962963; + const double c62=2.0; + const double c63=-1.3816764132554; + const double c64=0.45297270955166; + const double c65=-0.275; + const double a1=0.11574074074074; + const double a3=0.54892787524366; + const double a4=0.5353313840156; + const double a5=-0.2; + const double b1=0.11851851851852; + const double b3=0.51898635477583; + const double b4=0.50613149034201; + const double b5=-0.18; + const double b6=0.036363636363636; + + // local dependent variables (5 total) + double* f1 = &rwk[ 0]; + double* f2 = &rwk[ neq]; + double* f3 = &rwk[2*neq]; + double* f4 = &rwk[3*neq]; + double* f5 = &rwk[4*neq]; + double* f6 = &rwk[5*neq]; + + // scratch for the intermediate solution. + //double* ytmp = &rwk[6*neq]; + double* ytmp = y_out; + + // 1) + rhs (0.0, y, f1, v_param); + + for (int k = 0; k < neq; k++){ + f1[k] *= h; + ytmp[k] = y[k] + c21 * f1[k]; + } + + // 2) + rhs(0.0, ytmp, f2, v_param); + + for (int k = 0; k < neq; k++){ + f2[k] *= h; + ytmp[k] = y[k] + c31 * f1[k] + c32 * f2[k]; + } + + // 3) + rhs(0.0, ytmp, f3, v_param); + + for (int k = 0; k < neq; k++) { + f3[k] *= h; + ytmp[k] = y[k] + c41 * f1[k] + c42 * f2[k] + c43 * f3[k]; + } + + // 4) + rhs(0.0, ytmp, f4, v_param); + + for (int k = 0; k < neq; k++) { + f4[k] *= h; + ytmp[k] = y[k] + c51 * f1[k] + c52 * f2[k] + c53 * f3[k] + c54 * f4[k]; + } + + // 5) + rhs(0.0, ytmp, f5, v_param); + + for (int k = 0; k < neq; k++) { + f5[k] *= h; + ytmp[k] = y[k] + c61*f1[k] + c62*f2[k] + c63*f3[k] + c64*f4[k] + c65*f5[k]; + } + + // 6) + rhs(0.0, ytmp, f6, v_param); + + for (int k = 0; k < neq; k++) + { + //const double f6 = h * ydot[k]; + f6[k] *= h; + + // 5th-order solution. + const double r5 = b1*f1[k] + b3*f3[k] + b4*f4[k] + b5*f5[k] + b6*f6[k]; + + // 4th-order solution. + const double r4 = a1*f1[k] + a3*f3[k] + a4*f4[k] + a5*f5[k]; + + // Truncation error: difference between 4th and 5th-order solutions. + rwk[k] = fabs(r5 - r4); + + // Update solution. + //y_out[k] = y[k] + r5; // Local extrapolation + y_out[k] = y[k] + r4; + } + + return; +} + +template +int FixRxKokkos::rkf45_h0 + (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], void* v_params) const +{ + // Set lower and upper bounds on h0, and take geometric mean as first trial value. + // Exit with this value if the bounds cross each other. + + // Adjust upper bound based on ydot ... + double hg = sqrt(hmin*hmax); + + //if (hmax < hmin) + //{ + // h0 = hg; + // return; + //} + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + double *ydot = rwk; + double *y1 = ydot + neq; + double *ydot1 = y1 + neq; + + const int max_iters = 10; + bool hnew_is_ok = false; + double hnew = hg; + int iter = 0; + + // compute ydot at t=t0 + rhs (t, y, ydot, v_params); + + while(1) + { + // Estimate y'' with finite-difference ... + + for (int k = 0; k < neq; k++) + y1[k] = y[k] + hg * ydot[k]; + + // compute y' at t1 + rhs (t + hg, y1, ydot1, v_params); + + // Compute WRMS norm of y'' + double yddnrm = 0.0; + for (int k = 0; k < neq; k++){ + double ydd = (ydot1[k] - ydot[k]) / hg; + double wterr = ydd / (relTol * fabs( y[k] ) + absTol); + yddnrm += wterr * wterr; + } + + yddnrm = sqrt( yddnrm / double(neq) ); + + //std::cout << "iter " << _iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + if (hnew_is_ok || iter == max_iters){ + hnew = hg; + if (iter == max_iters) + fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + break; + } + + // Get the new value of h ... + hnew = (yddnrm*hmax*hmax > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hmax); + + // test the stopping conditions. + double hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + if ( (hrat > 0.5) && (hrat < 2.0) ) + hnew_is_ok = true; + + // If y'' is still bad after a few iterations, just accept h and give up. + if ( (iter > 1) && hrat > 2.0 ) { + hnew = hg; + hnew_is_ok = true; + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hmin=%e, hmax=%e\n", iter, yddnrm, hnew, hmin, hmax); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + h0 = hnew * 0.5; + h0 = fmax(h0, hmin); + h0 = fmin(h0, hmax); + //printf("h0=%e, hmin=%e, hmax=%e\n", h0, hmin, hmax); + + return (iter + 1); +} + +template +void FixRxKokkos::rkf45(const int neq, const double t_stop, double *y, double *rwork, void *v_param, CounterType& counter) const +{ + // Rounding coefficient. + const double uround = DBL_EPSILON; + + // Adaption limit (shrink or grow) + const double adaption_limit = 4.0; + + // Safety factor on the adaption. very specific but not necessary .. 0.9 is common. + const double hsafe = 0.840896415; + + // Time rounding factor. + const double tround = t_stop * uround; + + // Counters for diagnostics. + int nst = 0; // # of steps (accepted) + int nit = 0; // # of iterations total + int nfe = 0; // # of RHS evaluations + + // Min/Max step-size limits. + const double h_min = 100.0 * tround; + const double h_max = (minSteps > 0) ? t_stop / double(minSteps) : t_stop; + + // Set the initial step-size. 0 forces an internal estimate ... stable Euler step size. + double h = (minSteps > 0) ? t_stop / double(minSteps) : 0.0; + + double t = 0.0; + + if (h < h_min){ + //fprintf(stderr,"hin not implemented yet\n"); + //exit(-1); + nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, rwork, v_param); + } + + //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); + + // Integrate until we reach the end time. + while (fabs(t - t_stop) > tround){ + double *yout = rwork; + double *eout = yout + neq; + + // Take a trial step. + rkf45_step (neq, h, y, yout, eout, v_param); + + // Estimate the solution error. + // ... weighted 2-norm of the error. + double err2 = 0.0; + for (int k = 0; k < neq; k++){ + const double wterr = eout[k] / (relTol * fabs( y[k] ) + absTol); + err2 += wterr * wterr; + } + + double err = fmax( uround, sqrt( err2 / double(nspecies) )); + + // Accept the solution? + if (err <= 1.0 || h <= h_min){ + t += h; + nst++; + + for (int k = 0; k < neq; k++) + y[k] = yout[k]; + } + + // Adjust h for the next step. + double hfac = hsafe * sqrt( sqrt( 1.0 / err ) ); + + // Limit the adaption. + hfac = fmax( hfac, 1.0 / adaption_limit ); + hfac = fmin( hfac, adaption_limit ); + + // Apply the adaption factor... + h *= hfac; + + // Limit h. + h = fmin( h, h_max ); + h = fmax( h, h_min ); + + // Stretch h if we're within 5% ... and we didn't just fail. + if (err <= 1.0 && (t + 1.05*h) > t_stop) + h = t_stop - t; + + // And don't overshoot the end. + if (t + h > t_stop) + h = t_stop - t; + + nit++; + nfe += 6; + + if (maxIters && nit > maxIters){ + //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); + counter.nFails ++; + break; + // We should set an error here so that the solution is not used! + } + + } // end while + + counter.nSteps += nst; + counter.nIters += nit; + counter.nFuncs += nfe; + + //printf("id= %d nst= %d nit= %d\n", id, nst, nit); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::rhs(double t, const double *y, double *dydt, void *params) const +{ + // Use the sparse format instead. + if (useSparseKinetics) + return this->rhs_sparse( t, y, dydt, params); + else + return this->rhs_dense ( t, y, dydt, params); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::rhs_dense(double t, const double *y, double *dydt, void *params) const +{ + UserRHSData *userData = (UserRHSData *) params; + + double *rxnRateLaw = userData->rxnRateLaw; + double *kFor = userData->kFor; + + const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + const int nspecies = atom->nspecies_dpd; + + for(int ispecies=0; ispecies +int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, void *v_params) const +{ + UserRHSData *userData = (UserRHSData *) v_params; + + const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + + #define kFor (userData->kFor) + #define kRev (NULL) + #define rxnRateLaw (userData->rxnRateLaw) + #define conc (dydt) + #define maxReactants (this->sparseKinetics_maxReactants) + #define maxSpecies (this->sparseKinetics_maxSpecies) + #define nuk (this->sparseKinetics_nuk) + #define nu (this->sparseKinetics_nu) + #define inu (this->sparseKinetics_inu) + #define isIntegral(idx) (SparseKinetics_enableIntegralReactions \ + && this->sparseKinetics_isIntegralReaction[idx]) + + for (int k = 0; k < nspecies; ++k) + conc[k] = y[k] / VDPD; + + // Construct the reaction rate laws + for (int i = 0; i < nreactions; ++i) + { + double rxnRateLawForward; + if (isIntegral(i)){ + rxnRateLawForward = kFor[i] * powint( conc[ nuk[i][0] ], inu[i][0]); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= powint( conc[k], inu[i][kk] ); + } + } else { + rxnRateLawForward = kFor[i] * pow( conc[ nuk[i][0] ], nu[i][0]); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= pow( conc[k], nu[i][kk] ); + } + } + + rxnRateLaw[i] = rxnRateLawForward; + } + + // Construct the reaction rates for each species from the + // Stoichiometric matrix and ROP vector. + for (int k = 0; k < nspecies; ++k) + dydt[k] = 0.0; + + for (int i = 0; i < nreactions; ++i){ + // Reactants ... + dydt[ nuk[i][0] ] -= nu[i][0] * rxnRateLaw[i]; + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] -= nu[i][kk] * rxnRateLaw[i]; + } + + // Products ... + dydt[ nuk[i][maxReactants] ] += nu[i][maxReactants] * rxnRateLaw[i]; + for (int kk = maxReactants+1; kk < maxSpecies; ++kk){ + const int k = nuk[i][kk]; + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] += nu[i][kk] * rxnRateLaw[i]; + } + } + + // Add in the volume factor to convert to the proper units. + for (int k = 0; k < nspecies; ++k) + dydt[k] *= VDPD; + + #undef kFor + #undef kRev + #undef rxnRateLaw + #undef conc + #undef maxReactants + #undef maxSpecies + #undef nuk + #undef nu + #undef inu + #undef isIntegral + //#undef invalidIndex + + return 0; +} + +/* ---------------------------------------------------------------------- */ + +/*template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(SolverType, const int &i) const +{ + if (atom->mask[i] & groupbit) + { + double *rwork = new double[8*nspecies]; + + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; + + int ode_counter[4] = { 0 }; + + const double theta = (localTempFlag) ? dpdThetaLocal[i] : atom->dpdTheta[i]; + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + { + if (SolverType::setToZero) + userData.kFor[irxn] = 0.0; + else + userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta); + } + + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + rk4(i, rwork, &userData); + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + rkf45(i, rwork, &userData, ode_counter); + + delete [] rwork; + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + } +} */ + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::solve_reactions(void) +{ +/* int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + using AT = ArrayTypes; + + atomKK->sync(execution_space, UCOND_MASK); + typename AT::t_efloat_1d uCond = atomKK->k_uCond.view(); + atomKK->sync(execution_space, UMECH_MASK); + typename AT::t_efloat_1d uMech = atomKK->k_uMech.view(); + + pairDPDEKK->k_duCond.template sync(); + typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view(); + pairDPDEKK->k_duMech.template sync(); + typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view(); + + auto dt = update->dt; + + Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { + uCond(i) += 0.5*dt*duCond(i); + uMech(i) += 0.5*dt*duMech(i); + }); + + atomKK->modified(execution_space, UCOND_MASK); + atomKK->modified(execution_space, UMECH_MASK); */ +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::create_kinetics_data(void) +{ + printf("Inside FixRxKokkos::create_kinetics_data\n"); + + memory->create_kokkos( d_kinetics_data.Arr, h_kinetics_data.Arr, nreactions, "KineticsType::Arr"); + memory->create_kokkos( d_kinetics_data.nArr, h_kinetics_data.nArr, nreactions, "KineticsType::nArr"); + memory->create_kokkos( d_kinetics_data.Ea, h_kinetics_data.Ea, nreactions, "KineticsType::Ea"); + + memory->create_kokkos( d_kinetics_data.stoich, h_kinetics_data.stoich, nreactions, nspecies, "KineticsType::stoich"); + memory->create_kokkos( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants"); + memory->create_kokkos( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts"); + + for (int i = 0; i < nreactions; ++i) + { + h_kinetics_data.Arr[i] = Arr[i]; + h_kinetics_data.nArr[i] = nArr[i]; + h_kinetics_data.Ea[i] = Ea[i]; + + for (int k = 0; k < nspecies; ++k) + { + h_kinetics_data.stoich(i,k) = stoich[i][k]; + h_kinetics_data.stoichReactants(i,k) = stoichReactants[i][k]; + h_kinetics_data.stoichProducts(i,k) = stoichProducts[i][k]; + } + } + + Kokkos::deep_copy( d_kinetics_data.Arr, h_kinetics_data.Arr ); + Kokkos::deep_copy( d_kinetics_data.nArr, h_kinetics_data.nArr ); + Kokkos::deep_copy( d_kinetics_data.Ea, h_kinetics_data.Ea ); + Kokkos::deep_copy( d_kinetics_data.stoich, h_kinetics_data.stoich ); + Kokkos::deep_copy( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants ); + Kokkos::deep_copy( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts ); + + update_kinetics_data = false; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::pre_force(int vflag) +{ + printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); + + if (update_kinetics_data) + create_kinetics_data(); + + TimerType timer_start = getTimeStamp(); + + int nlocal = atom->nlocal; + int nghost = atom->nghost; + int newton_pair = force->newton_pair; + + const bool setToZero = false; // don't set the forward rates to zero. + + if(localTempFlag){ + int count = nlocal + (newton_pair ? nghost : 0); + dpdThetaLocal = new double[count]; + memset(dpdThetaLocal, 0, sizeof(double)*count); + computeLocalTemperature(); + } + + TimerType timer_localTemperature = getTimeStamp(); + + // Total counters from the ODE solvers. + CounterType Counters; + + // Set data needed in the operators. + int *mask = atom->mask; + double *dpdTheta = atom->dpdTheta; + + const double boltz = force->boltz; + const double t_stop = update->dt; // DPD time-step and integration length. + + /*if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) + { + memory->create( diagnosticCounterPerODE[StepSum], nlocal, "FixRX::diagnosticCounterPerODE"); + memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); + }*/ + + Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) + { + if (mask[i] & groupbit) + { + double *y = new double[8*nspecies]; + double *rwork = y + nspecies; + + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; + + CounterType counter_i; + + const double theta = (localTempFlag) ? dpdThetaLocal[i] : dpdTheta[i]; + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + { + if (setToZero) + userData.kFor[irxn] = 0.0; + else + { + userData.kFor[irxn] = d_kinetics_data.Arr(irxn) * + pow(theta, d_kinetics_data.nArr(irxn)) * + exp(-d_kinetics_data.Ea(irxn) / boltz / theta); + //userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/boltz/theta); + } + } + + // Update ConcOld and initialize the ODE solution vector y[]. + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + const double tmp = atom->dvector[ispecies][i]; + atom->dvector[ispecies+nspecies][i] = tmp; + y[ispecies] = tmp; + } + + // Solver the ODE system. + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + { + rk4(t_stop, y, rwork, &userData); + + /* This should be a duplicate of the copy-out in the + rkf45 block but for the MY_EPSILON v. -1e-10 (literal) + difference. Can these be merged? */ + + // Store the solution back in atom->dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if(y[ispecies] < -MY_EPSILON) + error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); + else if(y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + atom->dvector[ispecies][i] = y[ispecies]; + } + } + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + { + rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); + + // Store the solution back in atom->dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + if(y[ispecies] < -1.0e-10) + error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); + else if(y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + atom->dvector[ispecies][i] = y[ispecies]; + } + + //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) + if (diagnosticCounterPerODE[StepSum] != NULL) + { + diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; + diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; + } + } + + delete [] y; + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + + counter += counter_i; + } // if + } // parallel_for lambda-body + + , Counters // reduction value + ); + + TimerType timer_ODE = getTimeStamp(); + + // Communicate the updated momenta and velocities to all nodes + comm->forward_comm_fix(this); + if(localTempFlag) delete [] dpdThetaLocal; + + TimerType timer_stop = getTimeStamp(); + + double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); + + printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + getElapsedTime(timer_start, timer_stop), + getElapsedTime(timer_start, timer_localTemperature), + getElapsedTime(timer_localTemperature, timer_ODE), + getElapsedTime(timer_ODE, timer_stop), nlocal, Counters.nFuncs, Counters.nSteps); + + // Warn the user if a failure was detected in the ODE solver. + if (Counters.nFails > 0){ + char sbuf[128]; + sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", Counters.nFails); + error->warning(FLERR, sbuf); + } + +/* + // Compute and report ODE diagnostics, if requested. + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency != 0){ + // Update the counters. + diagnosticCounter[StepSum] += nSteps; + diagnosticCounter[FuncSum] += nFuncs; + diagnosticCounter[TimeSum] += time_ODE; + diagnosticCounter[AtomSum] += nlocal; + diagnosticCounter[numDiagnosticCounters-1] ++; + + if ( (diagnosticFrequency > 0 && + ((update->ntimestep - update->firststep) % diagnosticFrequency) == 0) || + (diagnosticFrequency < 0 && update->ntimestep == update->laststep) ) + this->odeDiagnostics(); + + for (int i = 0; i < numDiagnosticCounters; ++i) + if (diagnosticCounterPerODE[i]) + memory->destroy( diagnosticCounterPerODE[i] ); + } */ +} + +namespace LAMMPS_NS { +template class FixRxKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixRxKokkos; +#endif +} diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h new file mode 100644 index 0000000000..4a41644257 --- /dev/null +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -0,0 +1,124 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(rx/kk,FixRxKokkos) +FixStyle(rx/kk/device,FixRxKokkos) +FixStyle(rx/kk/host,FixRxKokkos) + +#else + +#ifndef LMP_FIX_RX_KOKKOS_H +#define LMP_FIX_RX_KOKKOS_H + +#include "fix_rx.h" +#include "pair_dpd_fdt_energy_kokkos.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +struct TagFixRxKokkosSolver +{ + enum { setToZero = (_setToZero == true) ? 1 : 0 }; +}; + +template +class FixRxKokkos : public FixRX { + public: + FixRxKokkos(class LAMMPS *, int, char **); + virtual ~FixRxKokkos(); + virtual void init(); + virtual void pre_force(int); + + //template + // KOKKOS_INLINE_FUNCTION + //void operator()(SolverTag, const int&) const; + + struct CounterType + { + int nSteps, nIters, nFuncs, nFails; + + CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; + + KOKKOS_INLINE_FUNCTION + CounterType& operator+=(const CounterType &rhs) + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } + + KOKKOS_INLINE_FUNCTION + volatile CounterType& operator+=(const volatile CounterType &rhs) volatile + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } + }; + + protected: + PairDPDfdtEnergyKokkos* pairDPDEKK; + + void solve_reactions(void); + + int rhs(double, const double *, double *, void *) const; + int rhs_dense (double, const double *, double *, void *) const; + int rhs_sparse(double, const double *, double *, void *) const; + + //!< Classic Runge-Kutta 4th-order stepper. + void rk4(const double t_stop, double *y, double *rwork, void *v_params) const; + + //!< Runge-Kutta-Fehlberg ODE Solver. + void rkf45(const int neq, const double t_stop, double *y, double *rwork, void *v_params, CounterType& counter) const; + + //!< Runge-Kutta-Fehlberg ODE stepper function. + void rkf45_step (const int neq, const double h, double y[], double y_out[], + double rwk[], void *) const; + + //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. + int rkf45_h0 (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], void *v_params) const; + + template + struct KineticsType + { + typename ArrayTypes::t_float_1d Arr, nArr, Ea; + typename ArrayTypes::t_float_2d stoich, stoichReactants, stoichProducts; + }; + + //!< Kokkos versions of the kinetics data. + KineticsType h_kinetics_data; + KineticsType d_kinetics_data; + + bool update_kinetics_data; + + void create_kinetics_data(void); + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ From 41d3903f5a7226ef4b30d3fd6b818123354300d9 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 22 Jan 2017 22:49:21 -0500 Subject: [PATCH 109/439] Added kokkos-managed parameters for FixRxKokkos. - Added kokkos-managed parameter data for the kinetics equations. - Removed dependencies in rhs() on atom and domain objects. TODO: 1. Switch to using KOKKOS data for dvector. 2. Port ComputeLocalTemp(...) to Kokkos (needs pairing algorithm). --- src/KOKKOS/fix_rx_kokkos.cpp | 135 +++++++++++++++++++++++------------ src/KOKKOS/fix_rx_kokkos.h | 13 +++- 2 files changed, 101 insertions(+), 47 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index f8a10dff93..b989d6b2d4 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -475,8 +475,8 @@ int FixRxKokkos::rhs_dense(double t, const double *y, double *dydt, double *rxnRateLaw = userData->rxnRateLaw; double *kFor = userData->kFor; - const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - const int nspecies = atom->nspecies_dpd; + //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + //const int nspecies = atom->nspecies_dpd; for(int ispecies=0; ispecies::rhs_dense(double t, const double *y, double *dydt, for(int ispecies=0; ispecies::rhs_dense(double t, const double *y, double *dydt, for(int ispecies=0; ispecies::rhs_sparse(double t, const double *y, double *dydt, { UserRHSData *userData = (UserRHSData *) v_params; - const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; #define kFor (userData->kFor) #define kRev (NULL) @@ -519,11 +519,11 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, #define conc (dydt) #define maxReactants (this->sparseKinetics_maxReactants) #define maxSpecies (this->sparseKinetics_maxSpecies) - #define nuk (this->sparseKinetics_nuk) - #define nu (this->sparseKinetics_nu) - #define inu (this->sparseKinetics_inu) - #define isIntegral(idx) (SparseKinetics_enableIntegralReactions \ - && this->sparseKinetics_isIntegralReaction[idx]) + #define nuk (this->d_kineticsData.nuk) + #define nu (this->d_kineticsData.nu) + #define inu (this->d_kineticsData.inu) + #define isIntegral(idx) ( SparseKinetics_enableIntegralReactions \ + && this->d_kineticsData.isIntegral(idx) ) for (int k = 0; k < nspecies; ++k) conc[k] = y[k] / VDPD; @@ -533,20 +533,20 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, { double rxnRateLawForward; if (isIntegral(i)){ - rxnRateLawForward = kFor[i] * powint( conc[ nuk[i][0] ], inu[i][0]); + rxnRateLawForward = kFor[i] * powint( conc[ nuk(i,0) ], inu(i,0) ); for (int kk = 1; kk < maxReactants; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - rxnRateLawForward *= powint( conc[k], inu[i][kk] ); + rxnRateLawForward *= powint( conc[k], inu(i,kk) ); } } else { - rxnRateLawForward = kFor[i] * pow( conc[ nuk[i][0] ], nu[i][0]); + rxnRateLawForward = kFor[i] * pow( conc[ nuk(i,0) ], nu(i,0) ); for (int kk = 1; kk < maxReactants; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - rxnRateLawForward *= pow( conc[k], nu[i][kk] ); + rxnRateLawForward *= pow( conc[k], nu(i,kk) ); } } @@ -560,21 +560,21 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, for (int i = 0; i < nreactions; ++i){ // Reactants ... - dydt[ nuk[i][0] ] -= nu[i][0] * rxnRateLaw[i]; + dydt[ nuk(i,0) ] -= nu(i,0) * rxnRateLaw[i]; for (int kk = 1; kk < maxReactants; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - dydt[k] -= nu[i][kk] * rxnRateLaw[i]; + dydt[k] -= nu(i,kk) * rxnRateLaw[i]; } // Products ... - dydt[ nuk[i][maxReactants] ] += nu[i][maxReactants] * rxnRateLaw[i]; + dydt[ nuk(i,maxReactants) ] += nu(i,maxReactants) * rxnRateLaw[i]; for (int kk = maxReactants+1; kk < maxSpecies; ++kk){ - const int k = nuk[i][kk]; + const int k = nuk(i,kk); if (k == SparseKinetics_invalidIndex) break; //if (k != SparseKinetics_invalidIndex) - dydt[k] += nu[i][kk] * rxnRateLaw[i]; + dydt[k] += nu(i,kk) * rxnRateLaw[i]; } } @@ -674,34 +674,76 @@ void FixRxKokkos::create_kinetics_data(void) { printf("Inside FixRxKokkos::create_kinetics_data\n"); - memory->create_kokkos( d_kinetics_data.Arr, h_kinetics_data.Arr, nreactions, "KineticsType::Arr"); - memory->create_kokkos( d_kinetics_data.nArr, h_kinetics_data.nArr, nreactions, "KineticsType::nArr"); - memory->create_kokkos( d_kinetics_data.Ea, h_kinetics_data.Ea, nreactions, "KineticsType::Ea"); - - memory->create_kokkos( d_kinetics_data.stoich, h_kinetics_data.stoich, nreactions, nspecies, "KineticsType::stoich"); - memory->create_kokkos( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants"); - memory->create_kokkos( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts"); + memory->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr"); + memory->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr"); + memory->create_kokkos( d_kineticsData.Ea, h_kineticsData.Ea, nreactions, "KineticsType::Ea"); for (int i = 0; i < nreactions; ++i) { - h_kinetics_data.Arr[i] = Arr[i]; - h_kinetics_data.nArr[i] = nArr[i]; - h_kinetics_data.Ea[i] = Ea[i]; + h_kineticsData.Arr[i] = Arr[i]; + h_kineticsData.nArr[i] = nArr[i]; + h_kineticsData.Ea[i] = Ea[i]; + } - for (int k = 0; k < nspecies; ++k) + Kokkos::deep_copy( d_kineticsData.Arr, h_kineticsData.Arr ); + Kokkos::deep_copy( d_kineticsData.nArr, h_kineticsData.nArr ); + Kokkos::deep_copy( d_kineticsData.Ea, h_kineticsData.Ea ); + + if (useSparseKinetics) + { + + memory->create_kokkos( d_kineticsData.nu , h_kineticsData.nu , nreactions, sparseKinetics_maxSpecies, "KineticsType::nu"); + memory->create_kokkos( d_kineticsData.nuk, h_kineticsData.nuk, nreactions, sparseKinetics_maxSpecies, "KineticsType::nuk"); + + for (int i = 0; i < nreactions; ++i) + for (int k = 0; k < sparseKinetics_maxSpecies; ++k) + { + h_kineticsData.nu (i,k) = sparseKinetics_nu [i][k]; + h_kineticsData.nuk(i,k) = sparseKinetics_nuk[i][k]; + } + + Kokkos::deep_copy( d_kineticsData.nu, h_kineticsData.nu ); + Kokkos::deep_copy( d_kineticsData.nuk, h_kineticsData.nuk ); + + if (SparseKinetics_enableIntegralReactions) { - h_kinetics_data.stoich(i,k) = stoich[i][k]; - h_kinetics_data.stoichReactants(i,k) = stoichReactants[i][k]; - h_kinetics_data.stoichProducts(i,k) = stoichProducts[i][k]; + memory->create_kokkos( d_kineticsData.inu, h_kineticsData.inu, nreactions, sparseKinetics_maxSpecies, "KineticsType::inu"); + memory->create_kokkos( d_kineticsData.isIntegral, h_kineticsData.isIntegral, nreactions, "KineticsType::isIntegral"); + + for (int i = 0; i < nreactions; ++i) + { + h_kineticsData.isIntegral(i) = sparseKinetics_isIntegralReaction[i]; + + for (int k = 0; k < sparseKinetics_maxSpecies; ++k) + h_kineticsData.inu(i,k) = sparseKinetics_inu[i][k]; + } + + Kokkos::deep_copy( d_kineticsData.inu, h_kineticsData.inu ); + Kokkos::deep_copy( d_kineticsData.isIntegral, h_kineticsData.isIntegral ); } } - Kokkos::deep_copy( d_kinetics_data.Arr, h_kinetics_data.Arr ); - Kokkos::deep_copy( d_kinetics_data.nArr, h_kinetics_data.nArr ); - Kokkos::deep_copy( d_kinetics_data.Ea, h_kinetics_data.Ea ); - Kokkos::deep_copy( d_kinetics_data.stoich, h_kinetics_data.stoich ); - Kokkos::deep_copy( d_kinetics_data.stoichReactants, h_kinetics_data.stoichReactants ); - Kokkos::deep_copy( d_kinetics_data.stoichProducts, h_kinetics_data.stoichProducts ); + //else + //{ + + // Dense option + memory->create_kokkos( d_kineticsData.stoich, h_kineticsData.stoich, nreactions, nspecies, "KineticsType::stoich"); + memory->create_kokkos( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants"); + memory->create_kokkos( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts"); + + for (int i = 0; i < nreactions; ++i) + for (int k = 0; k < nspecies; ++k) + { + h_kineticsData.stoich(i,k) = stoich[i][k]; + h_kineticsData.stoichReactants(i,k) = stoichReactants[i][k]; + h_kineticsData.stoichProducts(i,k) = stoichProducts[i][k]; + } + + Kokkos::deep_copy( d_kineticsData.stoich, h_kineticsData.stoich ); + Kokkos::deep_copy( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants ); + Kokkos::deep_copy( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts ); + + //} update_kinetics_data = false; } @@ -743,6 +785,9 @@ void FixRxKokkos::pre_force(int vflag) const double boltz = force->boltz; const double t_stop = update->dt; // DPD time-step and integration length. + // Average DPD volume. Used in the RHS function. + this->VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + /*if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) { memory->create( diagnosticCounterPerODE[StepSum], nlocal, "FixRX::diagnosticCounterPerODE"); @@ -771,9 +816,9 @@ void FixRxKokkos::pre_force(int vflag) userData.kFor[irxn] = 0.0; else { - userData.kFor[irxn] = d_kinetics_data.Arr(irxn) * - pow(theta, d_kinetics_data.nArr(irxn)) * - exp(-d_kinetics_data.Ea(irxn) / boltz / theta); + userData.kFor[irxn] = d_kineticsData.Arr(irxn) * + pow(theta, d_kineticsData.nArr(irxn)) * + exp(-d_kineticsData.Ea(irxn) / boltz / theta); //userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/boltz/theta); } } diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 4a41644257..95872c67e9 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -75,6 +75,7 @@ class FixRxKokkos : public FixRX { protected: PairDPDfdtEnergyKokkos* pairDPDEKK; + double VDPD; void solve_reactions(void); @@ -100,13 +101,21 @@ class FixRxKokkos : public FixRX { template struct KineticsType { + // Arrhenius rate coefficients. typename ArrayTypes::t_float_1d Arr, nArr, Ea; + + // Dense versions. typename ArrayTypes::t_float_2d stoich, stoichReactants, stoichProducts; + + // Sparse versions. + typename ArrayTypes::t_int_2d nuk, inu; + typename ArrayTypes::t_float_2d nu; + typename ArrayTypes::t_int_1d isIntegral; }; //!< Kokkos versions of the kinetics data. - KineticsType h_kinetics_data; - KineticsType d_kinetics_data; + KineticsType h_kineticsData; + KineticsType d_kineticsData; bool update_kinetics_data; From 70fa9189a8c8d74ac1dc09084c15260aaa204612 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Tue, 24 Jan 2017 21:49:16 -0500 Subject: [PATCH 110/439] Updated KOKKOS installer and updated USER-DPD FixRx to match KOKKOS version. - Updated the KOKKOS installer to include the fix_rx_kokkos.[cpp,h]. - Updated the USER-DPD version of fix_rx.[cpp,h] to sync with the Kokkos version. Solves child->parent class dependencies. --- src/KOKKOS/Install.sh | 2 + src/USER-DPD/fix_rx.cpp | 244 +++++++++++++++++++++++++++++----------- src/USER-DPD/fix_rx.h | 23 ++-- 3 files changed, 193 insertions(+), 76 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index f53f8624c4..db4fcf8ddc 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -103,6 +103,8 @@ action fix_wall_reflect_kokkos.cpp action fix_wall_reflect_kokkos.h action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp action fix_dpd_energy_kokkos.h fix_dpd_energy.h +action fix_rx_kokkos.cpp fix_rx.cpp +action fix_rx_kokkos.h fix_rx.h action gridcomm_kokkos.cpp gridcomm.cpp action gridcomm_kokkos.h gridcomm.h action improper_harmonic_kokkos.cpp improper_harmonic.cpp diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index a55ae78110..28321dbecf 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -673,7 +673,17 @@ void FixRX::setup_pre_force(int vflag) if(restartFlag){ restartFlag = 0; - } else { + } + else + { + int ode_counter[4] = {0}; + + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; + + double *rwork = new double[8*nspecies]; + if(localTempFlag){ int count = nlocal + (newton_pair ? nghost : 0); dpdThetaLocal = new double[count]; @@ -686,22 +696,27 @@ void FixRX::setup_pre_force(int vflag) tmp = atom->dvector[ispecies][id]; atom->dvector[ispecies+nspecies][id] = tmp; } + for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit){ // Set the reaction rate constants to zero: no reactions occur at step 0 for(int irxn=0;irxnforward_comm_fix(this); if(localTempFlag) delete [] dpdThetaLocal; + + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + delete [] rwork; } } @@ -709,12 +724,13 @@ void FixRX::setup_pre_force(int vflag) void FixRX::pre_force(int vflag) { + TimerType timer_start = getTimeStamp(); + int nlocal = atom->nlocal; int nghost = atom->nghost; int *mask = atom->mask; double *dpdTheta = atom->dpdTheta; int newton_pair = force->newton_pair; - double theta; if(localTempFlag){ int count = nlocal + (newton_pair ? nghost : 0); @@ -726,7 +742,10 @@ void FixRX::pre_force(int vflag) TimerType timer_localTemperature = getTimeStamp(); // Zero the counters for the ODE solvers. - this->nSteps = this->nIters = this->nFuncs = this->nFails = 0; + int nSteps = 0; + int nIters = 0; + int nFuncs = 0; + int nFails = 0; if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) { @@ -734,35 +753,66 @@ void FixRX::pre_force(int vflag) memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); } - double *rwork = new double[8*nspecies + nreactions]; + #pragma omp parallel \ + reduction(+: nSteps, nIters, nFuncs, nFails ) + { + double *rwork = new double[8*nspecies]; - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit){ - if (localTempFlag) - theta = dpdThetaLocal[i]; - else - theta = dpdTheta[i]; + UserRHSData userData; + userData.kFor = new double[nreactions]; + userData.rxnRateLaw = new double[nreactions]; - //Compute the reaction rate constants - for (int irxn = 0; irxn < nreactions; irxn++) - kR[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta); + int ode_counter[4] = { 0 }; - if (odeIntegrationFlag == ODE_LAMMPS_RK4) - rk4(i,rwork); - else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) - rkf45(i,rwork); + #pragma omp for schedule(runtime) + for (int i = 0; i < nlocal; i++) + { + if (mask[i] & groupbit) + { + double theta; + if (localTempFlag) + theta = dpdThetaLocal[i]; + else + theta = dpdTheta[i]; + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/force->boltz/theta); + + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + rk4(i, rwork, &userData); + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + rkf45(i, rwork, &userData, ode_counter); + } } - TimerType timer_ODE = getTimeStamp(); + nSteps += ode_counter[0]; + nIters += ode_counter[1]; + nFuncs += ode_counter[2]; + nFails += ode_counter[3]; - delete [] rwork; + delete [] rwork; + delete [] userData.kFor; + delete [] userData.rxnRateLaw; + + } // end parallel region + + TimerType timer_ODE = getTimeStamp(); // Communicate the updated momenta and velocities to all nodes comm->forward_comm_fix(this); if(localTempFlag) delete [] dpdThetaLocal; + TimerType timer_stop = getTimeStamp(); + double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); + printf("me= %d total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + getElapsedTime(timer_start, timer_stop), + getElapsedTime(timer_start, timer_localTemperature), + getElapsedTime(timer_localTemperature, timer_ODE), + getElapsedTime(timer_ODE, timer_stop), nlocal, nFuncs, nSteps); + // Warn the user if a failure was detected in the ODE solver. if (nFails > 0){ char sbuf[128]; @@ -958,21 +1008,15 @@ void FixRX::setupParams() /* ---------------------------------------------------------------------- */ -void FixRX::rk4(int id, double *rwork) +void FixRX::rk4(int id, double *rwork, void* v_params) { - double *k1 = NULL; - if (rwork == NULL) - k1 = new double[6*nspecies + nreactions]; - else - k1 = rwork; + double *k1 = rwork; double *k2 = k1 + nspecies; double *k3 = k2 + nspecies; double *k4 = k3 + nspecies; double *y = k4 + nspecies; double *yp = y + nspecies; - double *dummyArray = yp + nspecies; // Passed to the rhs function. - const int numSteps = minSteps; const double h = update->dt / double(numSteps); @@ -989,25 +1033,25 @@ void FixRX::rk4(int id, double *rwork) for (int step = 0; step < numSteps; step++) { // k1 - rhs(0.0,y,k1,dummyArray); + rhs(0.0,y,k1,v_params); // k2 for (int ispecies = 0; ispecies < nspecies; ispecies++) yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies]; - rhs(0.0,yp,k2,dummyArray); + rhs(0.0,yp,k2,v_params); // k3 for (int ispecies = 0; ispecies < nspecies; ispecies++) yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies]; - rhs(0.0,yp,k3,dummyArray); + rhs(0.0,yp,k3,v_params); // k4 for (int ispecies = 0; ispecies < nspecies; ispecies++) yp[ispecies] = y[ispecies] + h*k3[ispecies]; - rhs(0.0,yp,k4,dummyArray); + rhs(0.0,yp,k4,v_params); for (int ispecies = 0; ispecies < nspecies; ispecies++) y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0); @@ -1022,9 +1066,6 @@ void FixRX::rk4(int id, double *rwork) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } - - if (rwork == NULL) - delete [] k1; } /* ---------------------------------------------------------------------- */ @@ -1274,6 +1315,78 @@ void FixRX::odeDiagnostics(void) double max_per_proc[numCounters]; double min_per_proc[numCounters]; + if(1) + { + static bool firstStep = true; + + static TimerType oldTimeStamp (-1); + + TimerType now = getTimeStamp(); + + // Query the fix database and look for rx_weight for the balance fix. + int type_flag = -1; + int rx_weight_index = atom->find_custom( "rx_weight", /*0:int, 1:float*/ type_flag ); + + // Compute the average # of neighbors. + double averageNumNeighbors = 0; + { + const int inum = pairDPDE->list->inum; + const int* ilist = pairDPDE->list->ilist; + const int* numneigh = pairDPDE->list->numneigh; + + for (int ii = 0; ii < inum; ++ii) + { + const int i = ilist[ii]; + averageNumNeighbors += numneigh[i]; + } + + averageNumNeighbors /= inum; + } + + printf("me= %d nst= %g nfc= %g time= %g nlocal= %g lmpnst= %g weight_idx= %d 1st= %d aveNeigh= %g\n", comm->me, this->diagnosticCounter[0], this->diagnosticCounter[1], this->diagnosticCounter[2], this->diagnosticCounter[3], this->diagnosticCounter[4], rx_weight_index, firstStep, averageNumNeighbors); + + if (rx_weight_index != -1 && !firstStep && 0) + { + double *rx_weight = atom->dvector[rx_weight_index]; + + const int nlocal = atom->nlocal; + const int *mask = atom->mask; + + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) + { + const double total_time = getElapsedTime( oldTimeStamp, now ); + const double fixrx_time = this->diagnosticCounter[TimeSum]; + const double time_ratio = fixrx_time / total_time; + + double tsum = 0.0; + double tmin = 100000, tmax = 0; + for (int i = 0; i < nlocal; ++i) + if (mask[i] & groupbit) + { + double nfunc_ratio = double( diagnosticCounterPerODE[FuncSum][i] ) / diagnosticCounter[FuncSum]; + rx_weight[i] = nfunc_ratio * fixrx_time + (total_time - fixrx_time) / nlocal; + tmin = fmin( tmin, rx_weight[i] ); + tmax = fmax( tmax, rx_weight[i] ); + tsum += rx_weight[i]; + //rx_weight[i] = (double) diagnosticCounterPerODE[FuncSum][i]; + } + + printf("me= %d total= %g fixrx= %g ratio= %g tsum= %g %g %g %g\n", comm->me, total_time, fixrx_time, time_ratio, tsum, (total_time - fixrx_time) / nlocal, tmin, tmax); + } + else + { + error->warning(FLERR, "Dynamic load balancing enabled but per-atom weights not available."); + + for (int i = 0; i < nlocal; ++i) + if (mask[i] & groupbit) + rx_weight[i] = 1.0; + } + } + + firstStep = false; + oldTimeStamp = now; + } + // Compute counters per dpd time-step. for (int i = 0; i < numCounters; ++i){ my_vals[i] = this->diagnosticCounter[i] / nTimes; @@ -1347,7 +1460,7 @@ void FixRX::odeDiagnostics(void) if (screen) fprintf(screen,"%s\n", smesg); \ if (logfile) fprintf(logfile,"%s\n", smesg); } - sprintf(smesg, "FixRX::ODE Diagnostics: # of steps |# of rhs evals| run-time (sec)"); + sprintf(smesg, "FixRX::ODE Diagnostics: # of iters |# of rhs evals| run-time (sec) | # atoms"); print_mesg(smesg); sprintf(smesg, " AVG per ODE : %-12.5g | %-12.5g | %-12.5g", avg_per_atom[0], avg_per_atom[1], avg_per_atom[2]); @@ -1369,7 +1482,7 @@ void FixRX::odeDiagnostics(void) print_mesg(smesg); } - sprintf(smesg, " AVG per Proc : %-12.5g | %-12.5g | %-12.5g", avg_per_proc[0], avg_per_proc[1], avg_per_proc[2]); + sprintf(smesg, " AVG per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", avg_per_proc[StepSum], avg_per_proc[FuncSum], avg_per_proc[TimeSum], avg_per_proc[AtomSum]); print_mesg(smesg); if (comm->nprocs > 1){ @@ -1377,13 +1490,13 @@ void FixRX::odeDiagnostics(void) for (int i = 0; i < numCounters; ++i) rms_per_proc[i] = sqrt( sum_sq[i] / comm->nprocs ); - sprintf(smesg, " RMS per Proc : %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2]); + sprintf(smesg, " RMS per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2], rms_per_proc[AtomSum]); print_mesg(smesg); - sprintf(smesg, " MAX per Proc : %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2]); + sprintf(smesg, " MAX per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2], max_per_proc[AtomSum]); print_mesg(smesg); - sprintf(smesg, " MIN per Proc : %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2]); + sprintf(smesg, " MIN per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2], min_per_proc[AtomSum]); print_mesg(smesg); } @@ -1403,7 +1516,7 @@ void FixRX::odeDiagnostics(void) return; } -void FixRX::rkf45(int id, double *rwork) +void FixRX::rkf45(int id, double *rwork, void *v_param, int ode_counter[]) { // Rounding coefficient. const double uround = DBL_EPSILON; @@ -1412,12 +1525,7 @@ void FixRX::rkf45(int id, double *rwork) const double adaption_limit = 4.0; //double *y = new double[8*nspecies + nreactions]; - double *y = NULL; - if (rwork == NULL) - y = new double[8*nspecies + nreactions]; - else - y = rwork; - double *rhstmp = y + 8*nspecies; + double *y = rwork; const int neq = nspecies; @@ -1454,7 +1562,7 @@ void FixRX::rkf45(int id, double *rwork) if (h < h_min){ //fprintf(stderr,"hin not implemented yet\n"); //exit(-1); - nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, y + neq, rhstmp); + nfe = rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, y + neq, v_param); } //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); @@ -1465,7 +1573,7 @@ void FixRX::rkf45(int id, double *rwork) double *eout = yout + neq; // Take a trial step. - rkf45_step (neq, h, y, yout, eout, rhstmp); + rkf45_step (neq, h, y, yout, eout, v_param); // Estimate the solution error. // ... weighted 2-norm of the error. @@ -1513,16 +1621,17 @@ void FixRX::rkf45(int id, double *rwork) if (maxIters && nit > maxIters){ //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); - nFails ++; + //nFails ++; + ode_counter[3] ++; break; // We should set an error here so that the solution is not used! } } // end while - nSteps += nst; - nIters += nit; - nFuncs += nfe; + ode_counter[0] += nst; + ode_counter[1] += nit; + ode_counter[2] += nfe; //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) if (diagnosticCounterPerODE[StepSum] != NULL){ @@ -1539,9 +1648,6 @@ void FixRX::rkf45(int id, double *rwork) y[ispecies] = 0.0; atom->dvector[ispecies][id] = y[ispecies]; } - - if (rwork == NULL) - delete [] y; } /* ---------------------------------------------------------------------- */ @@ -1559,21 +1665,23 @@ int FixRX::rhs(double t, const double *y, double *dydt, void *params) int FixRX::rhs_dense(double t, const double *y, double *dydt, void *params) { - double rxnRateLawForward; - double *rxnRateLaw = (double *) params; - double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - double concentration; - int nspecies = atom->nspecies_dpd; + UserRHSData *userData = (UserRHSData *) params; + + double *rxnRateLaw = userData->rxnRateLaw; + double *kFor = userData->kFor; + + const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + const int nspecies = atom->nspecies_dpd; for(int ispecies=0; ispeciesxprd * domain->yprd * domain->zprd / atom->natoms; - #define kFor (this->kR) + #define kFor (userData->kFor) #define kRev (NULL) - #define rxnRateLaw (_rxnRateLaw) + #define rxnRateLaw (userData->rxnRateLaw) #define conc (dydt) #define maxReactants (this->sparseKinetics_maxReactants) #define maxSpecies (this->sparseKinetics_maxSpecies) diff --git a/src/USER-DPD/fix_rx.h b/src/USER-DPD/fix_rx.h index c35c9afabf..5e226aec73 100644 --- a/src/USER-DPD/fix_rx.h +++ b/src/USER-DPD/fix_rx.h @@ -66,19 +66,19 @@ class FixRX : public Fix { double *kR; //!< Classic Runge-Kutta 4th-order stepper. - void rk4(int,double*); + void rk4(int, double*, void*); //!< Runge-Kutta-Fehlberg ODE Solver. - void rkf45(int,double*); + void rkf45(int, double*, void*, int ode_counter[]); //!< Runge-Kutta-Fehlberg ODE stepper function. void rkf45_step (const int neq, const double h, double y[], double y_out[], - double rwk[], void* v_param); + double rwk[], void *); //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. int rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, - double& h0, double y[], double rwk[], void* v_params); + double& h0, double y[], double rwk[], void *v_params); class PairDPDfdtEnergy *pairDPDE; double *dpdThetaLocal; @@ -90,6 +90,13 @@ class FixRX : public Fix { int rhs(double, const double *, double *, void *); int rhs_dense (double, const double *, double *, void *); + // User-defined data container needed in rhs. + struct UserRHSData + { + double *kFor; + double *rxnRateLaw; + }; + // Sparse stoichiometric matrix storage format and methods. bool useSparseKinetics; //SparseKinetics sparseKinetics; @@ -116,10 +123,10 @@ class FixRX : public Fix { double relTol, absTol; //!< Relative and absolute tolerances for the ODE solver(s). // ODE Diagnostics - int nSteps; //!< # of accepted steps taken over all atoms. - int nIters; //!< # of attemped steps for all atoms. - int nFuncs; //!< # of RHS evaluations for all atoms. - int nFails; //!< # of ODE systems that failed (for some reason). + //int nSteps; //!< # of accepted steps taken over all atoms. + //int nIters; //!< # of attemped steps for all atoms. + //int nFuncs; //!< # of RHS evaluations for all atoms. + //int nFails; //!< # of ODE systems that failed (for some reason). int diagnosticFrequency; //!< Frequency (LMP steps) that run-time diagnostics will be printed to the log. enum { numDiagnosticCounters = 5 }; From 2ea900df007e59905720503adbc4955c5c45b574 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sat, 28 Jan 2017 10:41:16 -0500 Subject: [PATCH 111/439] Updated FixRxKokkos to use kokkos-managed data objects. - Switched to use kokkos dvector, mask, and dpdTheta views from atomKK. --- src/KOKKOS/fix_rx_kokkos.cpp | 54 ++++++++++++++++++++++++------------ 1 file changed, 36 insertions(+), 18 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index b989d6b2d4..19da344db8 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -760,9 +760,9 @@ void FixRxKokkos::pre_force(int vflag) TimerType timer_start = getTimeStamp(); - int nlocal = atom->nlocal; - int nghost = atom->nghost; - int newton_pair = force->newton_pair; + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + const int newton_pair = force->newton_pair; const bool setToZero = false; // don't set the forward rates to zero. @@ -776,12 +776,23 @@ void FixRxKokkos::pre_force(int vflag) TimerType timer_localTemperature = getTimeStamp(); // Total counters from the ODE solvers. - CounterType Counters; + CounterType TotalCounters; // Set data needed in the operators. - int *mask = atom->mask; - double *dpdTheta = atom->dpdTheta; + // ... + //int *mask = atom->mask; + //double *dpdTheta = atom->dpdTheta; + + // Local references to the atomKK objects. + typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + + // Get up-to-date data. + atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK ); + + // Set some constants outside of the parallel_for const double boltz = force->boltz; const double t_stop = update->dt; // DPD time-step and integration length. @@ -796,7 +807,7 @@ void FixRxKokkos::pre_force(int vflag) Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { - if (mask[i] & groupbit) + if (d_mask(i) & groupbit) { double *y = new double[8*nspecies]; double *rwork = y + nspecies; @@ -807,7 +818,7 @@ void FixRxKokkos::pre_force(int vflag) CounterType counter_i; - const double theta = (localTempFlag) ? dpdThetaLocal[i] : dpdTheta[i]; + const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); //Compute the reaction rate constants for (int irxn = 0; irxn < nreactions; irxn++) @@ -819,14 +830,13 @@ void FixRxKokkos::pre_force(int vflag) userData.kFor[irxn] = d_kineticsData.Arr(irxn) * pow(theta, d_kineticsData.nArr(irxn)) * exp(-d_kineticsData.Ea(irxn) / boltz / theta); - //userData.kFor[irxn] = Arr[irxn]*pow(theta,nArr[irxn])*exp(-Ea[irxn]/boltz/theta); } } // Update ConcOld and initialize the ODE solution vector y[]. for (int ispecies = 0; ispecies < nspecies; ispecies++){ - const double tmp = atom->dvector[ispecies][i]; - atom->dvector[ispecies+nspecies][i] = tmp; + const double tmp = d_dvector(ispecies, i); + d_dvector(ispecies+nspecies, i) = tmp; y[ispecies] = tmp; } @@ -845,7 +855,7 @@ void FixRxKokkos::pre_force(int vflag) error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; - atom->dvector[ispecies][i] = y[ispecies]; + d_dvector(ispecies,i) = y[ispecies]; } } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) @@ -858,7 +868,7 @@ void FixRxKokkos::pre_force(int vflag) error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); else if(y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; - atom->dvector[ispecies][i] = y[ispecies]; + d_dvector(ispecies,i) = y[ispecies]; } //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) @@ -877,13 +887,21 @@ void FixRxKokkos::pre_force(int vflag) } // if } // parallel_for lambda-body - , Counters // reduction value + , TotalCounters // reduction value ); TimerType timer_ODE = getTimeStamp(); - // Communicate the updated momenta and velocities to all nodes + // Signal that dvector has been modified on this execution space. + atomKK->modified( execution_space, DVECTOR_MASK ); + + // Communicate the updated species data to all nodes + atomKK->sync ( Host, DVECTOR_MASK ); + comm->forward_comm_fix(this); + + atomKK->modified ( Host, DVECTOR_MASK ); + if(localTempFlag) delete [] dpdThetaLocal; TimerType timer_stop = getTimeStamp(); @@ -894,12 +912,12 @@ void FixRxKokkos::pre_force(int vflag) getElapsedTime(timer_start, timer_stop), getElapsedTime(timer_start, timer_localTemperature), getElapsedTime(timer_localTemperature, timer_ODE), - getElapsedTime(timer_ODE, timer_stop), nlocal, Counters.nFuncs, Counters.nSteps); + getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps); // Warn the user if a failure was detected in the ODE solver. - if (Counters.nFails > 0){ + if (TotalCounters.nFails > 0){ char sbuf[128]; - sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", Counters.nFails); + sprintf(sbuf,"in FixRX::pre_force, ODE solver failed for %d atoms.", TotalCounters.nFails); error->warning(FLERR, sbuf); } From 843f3a9192564bc863d739636453598f046a8555 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sat, 28 Jan 2017 12:02:49 -0500 Subject: [PATCH 112/439] Updates to FixRxKokkos ... - Added templated computeLocalTemp<>() to FixRxKokkos but still using the original host data pointers. - Updated the copy-back to dvector operation to be the same with RK4 and RKF45 per discussion with J. Larentzos. TODO: - Add kokkos data for computeLocalTemp and parallel_for loop. --- src/KOKKOS/fix_rx_kokkos.cpp | 163 ++++++++++++++++++++++++++++------- src/KOKKOS/fix_rx_kokkos.h | 3 + 2 files changed, 136 insertions(+), 30 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 19da344db8..45af816810 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -39,6 +39,10 @@ using namespace MathSpecial; #define SparseKinetics_enableIntegralReactions (true) #define SparseKinetics_invalidIndex (-1) +// From fix_rx.cpp ... this should be lifted into fix_rx.h or fix_rx_kokkos.h? +enum{NONE,HARMONIC}; +enum{LUCY}; + namespace /* anonymous */ { @@ -770,7 +774,19 @@ void FixRxKokkos::pre_force(int vflag) int count = nlocal + (newton_pair ? nghost : 0); dpdThetaLocal = new double[count]; memset(dpdThetaLocal, 0, sizeof(double)*count); - computeLocalTemperature(); + //FixRx::computeLocalTemperature(); + + // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? + if (localTempFlag == HARMONIC) + if (newton_pair) + computeLocalTemperature (); + else + computeLocalTemperature (); + else + if (newton_pair) + computeLocalTemperature (); + else + computeLocalTemperature (); } TimerType timer_localTemperature = getTimeStamp(); @@ -834,7 +850,8 @@ void FixRxKokkos::pre_force(int vflag) } // Update ConcOld and initialize the ODE solution vector y[]. - for (int ispecies = 0; ispecies < nspecies; ispecies++){ + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { const double tmp = d_dvector(ispecies, i); d_dvector(ispecies+nspecies, i) = tmp; y[ispecies] = tmp; @@ -844,50 +861,41 @@ void FixRxKokkos::pre_force(int vflag) if (odeIntegrationFlag == ODE_LAMMPS_RK4) { rk4(t_stop, y, rwork, &userData); - - /* This should be a duplicate of the copy-out in the - rkf45 block but for the MY_EPSILON v. -1e-10 (literal) - difference. Can these be merged? */ - - // Store the solution back in atom->dvector. - for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if(y[ispecies] < -MY_EPSILON) - error->one(FLERR,"Computed concentration in RK4 solver is < -10*DBL_EPSILON"); - else if(y[ispecies] < MY_EPSILON) - y[ispecies] = 0.0; - d_dvector(ispecies,i) = y[ispecies]; - } } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) { rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); - // Store the solution back in atom->dvector. - for (int ispecies = 0; ispecies < nspecies; ispecies++){ - if(y[ispecies] < -1.0e-10) - error->one(FLERR,"Computed concentration in RKF45 solver is < -1.0e-10"); - else if(y[ispecies] < MY_EPSILON) - y[ispecies] = 0.0; - d_dvector(ispecies,i) = y[ispecies]; - } - //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) - if (diagnosticCounterPerODE[StepSum] != NULL) - { - diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; - diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; - } + //if (diagnosticCounterPerODE[StepSum] != NULL) + //{ + // diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; + // diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; + //} + } + + // Store the solution back in dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + if (y[ispecies] < -MY_EPSILON) + error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + else if (y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + + d_dvector(ispecies,i) = y[ispecies]; } delete [] y; delete [] userData.kFor; delete [] userData.rxnRateLaw; + // Update the iteration statistics counter. Is this unique for each iteration? counter += counter_i; + } // if } // parallel_for lambda-body - , TotalCounters // reduction value + , TotalCounters // reduction value for all iterations. ); TimerType timer_ODE = getTimeStamp(); @@ -942,6 +950,101 @@ void FixRxKokkos::pre_force(int vflag) } */ } +/* ---------------------------------------------------------------------- */ + +template + template +void FixRxKokkos::computeLocalTemperature() +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz; + double rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + + double **x = atom->x; + int *type = atom->type; + int nlocal = atom->nlocal; + int nghost = atom->nghost; + //int newton_pair = force->newton_pair; + + // local temperature variables + double wij=0.0; + double *dpdTheta = atom->dpdTheta; + + // Initialize the local temperature weight array + int sumWeightsCt = nlocal + (IS_NEWTON_PAIR ? nghost : 0); + sumWeights = new double[sumWeightsCt]; + memset(sumWeights, 0, sizeof(double)*sumWeightsCt); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq < pairDPDE->cutsq[itype][jtype]) { + double rcut = sqrt(pairDPDE->cutsq[itype][jtype]); + double rij = sqrt(rsq); + double ratio = rij/rcut; + + // Lucy's Weight Function + if (WT_FLAG == LUCY) + { + wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); + dpdThetaLocal[i] += wij/dpdTheta[j]; + if (IS_NEWTON_PAIR || j < nlocal) + dpdThetaLocal[j] += wij/dpdTheta[i]; + } + + sumWeights[i] += wij; + if (IS_NEWTON_PAIR || j < nlocal) + sumWeights[j] += wij; + } + } + } + if (IS_NEWTON_PAIR) comm->reverse_comm_fix(this); + + // self-interaction for local temperature + for (i = 0; i < nlocal; i++){ + + // Lucy Weight Function + if (WT_FLAG == LUCY) + { + wij = 1.0; + dpdThetaLocal[i] += wij / dpdTheta[i]; + } + sumWeights[i] += wij; + + // Normalized local temperature + dpdThetaLocal[i] = dpdThetaLocal[i] / sumWeights[i]; + + if (LOCAL_TEMP_FLAG == HARMONIC) + dpdThetaLocal[i] = 1.0 / dpdThetaLocal[i]; + + } + + delete [] sumWeights; +} + namespace LAMMPS_NS { template class FixRxKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 95872c67e9..ec9a8fa976 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -121,6 +121,9 @@ class FixRxKokkos : public FixRX { void create_kinetics_data(void); + template + void computeLocalTemperature(); + }; } From acba25c3831249f54353f1a0a76b63f42881da6f Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sat, 28 Jan 2017 15:58:21 -0500 Subject: [PATCH 113/439] Added kokkos datatypes to FixRxKokkos::computeLocalTemperature(...) Added kokkos dual-view datatypes used in computeLocalTemperature and pre_force (e.g., dpdThetaLocal) but still using the original host pointers for the pack/unpack operations. TODO: - The Kokkos neighbor list is not working. Need to request a Kokkos neighbor list in ::init(). Then, replace objects like list->ilist[] with k_list->d_ilist(). - Add another template parameter for HALFTHREAD and create (automatic) atomic view of dpdThetaLocal and sumWeights. - Add modify/sync comments and replace the host-only pointers in the pack/unpack methods. --- src/KOKKOS/fix_rx_kokkos.cpp | 220 +++++++++++++++++++++++++---------- src/KOKKOS/fix_rx_kokkos.h | 6 +- 2 files changed, 166 insertions(+), 60 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 45af816810..491b32e01d 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -95,6 +95,15 @@ void FixRxKokkos::init() /* ---------------------------------------------------------------------- */ +//template +//void FixRXKokkos::init_list(int, class NeighList* ptr) +//{ +// printf("Inside FixRxKokkos::init_list\n"); +// this->list = ptr; +//} + +/* ---------------------------------------------------------------------- */ + template void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, void* v_params) const { @@ -770,12 +779,17 @@ void FixRxKokkos::pre_force(int vflag) const bool setToZero = false; // don't set the forward rates to zero. - if(localTempFlag){ - int count = nlocal + (newton_pair ? nghost : 0); - dpdThetaLocal = new double[count]; - memset(dpdThetaLocal, 0, sizeof(double)*count); + if (localTempFlag) + { + const int count = nlocal + (newton_pair ? nghost : 0); + + //dpdThetaLocal = new double[count]; + //memset(dpdThetaLocal, 0, sizeof(double)*count); //FixRx::computeLocalTemperature(); + memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); + d_dpdThetaLocal = k_dpdThetaLocal.d_view; + // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? if (localTempFlag == HARMONIC) if (newton_pair) @@ -802,8 +816,8 @@ void FixRxKokkos::pre_force(int vflag) // Local references to the atomKK objects. typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); - typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); - typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); // Get up-to-date data. atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK ); @@ -834,7 +848,8 @@ void FixRxKokkos::pre_force(int vflag) CounterType counter_i; - const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); + //const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); + const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); //Compute the reaction rate constants for (int irxn = 0; irxn < nreactions; irxn++) @@ -910,7 +925,11 @@ void FixRxKokkos::pre_force(int vflag) atomKK->modified ( Host, DVECTOR_MASK ); - if(localTempFlag) delete [] dpdThetaLocal; + if (localTempFlag) + { + //delete [] dpdThetaLocal; + memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); + } TimerType timer_stop = getTimeStamp(); @@ -953,96 +972,179 @@ void FixRxKokkos::pre_force(int vflag) /* ---------------------------------------------------------------------- */ template - template + template void FixRxKokkos::computeLocalTemperature() { - int i,j,ii,jj,inum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,delx,dely,delz; - double rsq; - int *ilist,*jlist,*numneigh,**firstneigh; + printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag); - double **x = atom->x; - int *type = atom->type; - int nlocal = atom->nlocal; - int nghost = atom->nghost; - //int newton_pair = force->newton_pair; + //int inum,jnum,itype,jtype; + //double xtmp,ytmp,ztmp,delx,dely,delz; + //double rsq; + //int *ilist,*jlist,*numneigh,**firstneigh; + + //double **x = atom->x; + //int *type = atom->type; + //double *dpdTheta = atom->dpdTheta; + + typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); + typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); + typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + + atomKK->sync(execution_space, X_MASK | TYPE_MASK | DPDTHETA_MASK ); + + const int nlocal = atom->nlocal; + const int nghost = atom->nghost; + //const int newton_pair = force->newton_pair; // local temperature variables - double wij=0.0; - double *dpdTheta = atom->dpdTheta; + //double wij=0.0; + + // Pull from pairDPDE. The pairDPDEKK objects are producted so recreate here for now. + //pairDPDEKK->k_cutsq.template sync(); + //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + double **h_cutsq; + + { + const int ntypes = atom->ntypes; + + memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); + d_cutsq = k_cutsq.template view(); + + for (int i = 1; i <= ntypes; ++i) + for (int j = i; j <= ntypes; ++j) + { + k_cutsq.h_view(i,j) = pairDPDE->cutsq[i][j]; + k_cutsq.h_view(j,i) = k_cutsq.h_view(i,j); + } + + k_cutsq.template modify(); + k_cutsq.template sync(); + } // Initialize the local temperature weight array - int sumWeightsCt = nlocal + (IS_NEWTON_PAIR ? nghost : 0); - sumWeights = new double[sumWeightsCt]; - memset(sumWeights, 0, sizeof(double)*sumWeightsCt); + int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); + //sumWeights = new double[sumWeightsCt]; + //memset(sumWeights, 0, sizeof(double)*sumWeightsCt); - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; + memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + d_sumWeights = k_sumWeights.d_view; + + // Initialize the accumulator to zero ... + Kokkos::parallel_for(nlocal, + LAMMPS_LAMBDA(int i) + { + d_sumWeights(i) = 0.0; + } + ); + + const int inum = list->inum; + + // Local list views. (This isn't working!) + //NeighListKokkos* k_list = static_cast*>(list); + //if (not(list->kokkos)) + //{ + // error->one(FLERR,"list is not a Kokkos list\n"); + //} + + //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + //typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + //typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + + int* ilist = list->ilist; + int* numneigh = list->numneigh; + int** firstneigh = list->firstneigh; // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; + for (int ii = 0; ii < inum; ii++) + { + const int i = ilist[ii]; + //const int i = d_ilist(ii); + + //const double xtmp = x[i][0]; + //const double ytmp = x[i][1]; + //const double ztmp = x[i][2]; + //const int itype = type[i]; + const double xtmp = d_x(i,0); + const double ytmp = d_x(i,1); + const double ztmp = d_x(i,2); + const int itype = d_type(i); - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = type[j]; + int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + //const int jnum = d_numneigh(i); - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + for (int jj = 0; jj < jnum; jj++) + { + const int j = (jlist[jj] & NEIGHMASK); + //const int j = (d_neighbors(i,jj) & NEIGHMASK); + //const int jtype = type[j]; + const int jtype = d_type(j); - if (rsq < pairDPDE->cutsq[itype][jtype]) { - double rcut = sqrt(pairDPDE->cutsq[itype][jtype]); + //const double delx = xtmp - x[j][0]; + //const double dely = ytmp - x[j][1]; + //const double delz = ztmp - x[j][2]; + const double delx = xtmp - d_x(j,0); + const double dely = ytmp - d_x(j,1); + const double delz = ztmp - d_x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; + + const double cutsq_ij = d_cutsq(itype,jtype); + + if (rsq < cutsq_ij) + { + const double rcut = sqrt( cutsq_ij ); double rij = sqrt(rsq); double ratio = rij/rcut; + double wij = 0.0; + // Lucy's Weight Function if (WT_FLAG == LUCY) { wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); - dpdThetaLocal[i] += wij/dpdTheta[j]; - if (IS_NEWTON_PAIR || j < nlocal) - dpdThetaLocal[j] += wij/dpdTheta[i]; + d_dpdThetaLocal(i) += wij / d_dpdTheta(j); + if (NEWTON_PAIR || j < nlocal) + d_dpdThetaLocal(j) += wij / d_dpdTheta(i); } - sumWeights[i] += wij; - if (IS_NEWTON_PAIR || j < nlocal) - sumWeights[j] += wij; + d_sumWeights(i) += wij; + if (NEWTON_PAIR || j < nlocal) + d_sumWeights(j) += wij; } } } - if (IS_NEWTON_PAIR) comm->reverse_comm_fix(this); + + if (NEWTON_PAIR) comm->reverse_comm_fix(this); // self-interaction for local temperature - for (i = 0; i < nlocal; i++){ + for (int i = 0; i < nlocal; i++) + { + double wij = 0.0; // Lucy Weight Function if (WT_FLAG == LUCY) { wij = 1.0; - dpdThetaLocal[i] += wij / dpdTheta[i]; + d_dpdThetaLocal(i) += wij / d_dpdTheta(i); } - sumWeights[i] += wij; + d_sumWeights(i) += wij; // Normalized local temperature - dpdThetaLocal[i] = dpdThetaLocal[i] / sumWeights[i]; + d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); if (LOCAL_TEMP_FLAG == HARMONIC) - dpdThetaLocal[i] = 1.0 / dpdThetaLocal[i]; - + d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); } - delete [] sumWeights; + // Clean up the local kokkos data. + memory->destroy_kokkos(k_cutsq, h_cutsq); + memory->destroy_kokkos(k_sumWeights, sumWeights); + + //delete [] sumWeights; } namespace LAMMPS_NS { diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index ec9a8fa976..9d60f2b99e 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -121,7 +121,11 @@ class FixRxKokkos : public FixRX { void create_kinetics_data(void); - template + // Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks. + DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights; + typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + + template void computeLocalTemperature(); }; From 0d57a1d831e6a73e55491adb982c44175be4c76f Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Fri, 3 Feb 2017 16:09:06 -0500 Subject: [PATCH 114/439] Added setup_pre_force, pack/unpack methods to FixRxKokkos. - Added a kokkos version of setup_pre_force that only sets dvector and then communicates that. - Converted all for loops to parallel_for's in computeLocalTemperator() and setup_pre_force. - Added pack/unpack forward/reverse methods with Kokkos host views. TODO: - The Kokkos neighbor list is not working. Need to request a Kokkos neighbor list in ::init(). Then, replace objects like list->ilist[] with k_list->d_ilist(). --- src/KOKKOS/fix_rx_kokkos.cpp | 343 ++++++++++++++++++++++++++--------- src/KOKKOS/fix_rx_kokkos.h | 12 +- 2 files changed, 272 insertions(+), 83 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 491b32e01d..167f2713ea 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -77,6 +77,18 @@ FixRxKokkos::~FixRxKokkos() /* ---------------------------------------------------------------------- */ +template +void FixRxKokkos::post_constructor() +{ + // Run the parents and then reset one value. + FixRX::post_constructor(); + + // Need a copy of this + this->my_restartFlag = modify->fix[modify->nfix-1]->restart_reset; +} + +/* ---------------------------------------------------------------------- */ + template void FixRxKokkos::init() { @@ -763,6 +775,51 @@ void FixRxKokkos::create_kinetics_data(void) /* ---------------------------------------------------------------------- */ +template +void FixRxKokkos::setup_pre_force(int vflag) +{ + printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag); + + if (my_restartFlag) + my_restartFlag = 0; + else + { + const int nlocal = atom->nlocal; + //const int nghost = atom->nghost; + //const int *mask = atom->mask; + //const int newton_pair = force->newton_pair; + + typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + + // Get up-to-date data. + atomKK->sync( execution_space, DVECTOR_MASK ); + + // The only net effect from fix_rx.cpp is to set dvector[nspecies:2*nspecies] + // since the reactions are set to zero for step 0. + Kokkos::parallel_for ( nlocal, + LAMMPS_LAMBDA(const int i) + { + for (int ispecies = 0; ispecies < nspecies; ispecies++) + d_dvector(ispecies+nspecies,i) = d_dvector(ispecies,i); + } + ); + + // Signal that dvector has been modified on this execution space. + atomKK->modified( execution_space, DVECTOR_MASK ); + + // Communicate the updated species data to all nodes + atomKK->sync ( Host, DVECTOR_MASK ); + + // Communicate the dvector to all nodes + comm->forward_comm_fix(this); + + // Flag that dvector was updated on the host in the comm. + atomKK->modified ( Host, DVECTOR_MASK ); + } +} + +/* ---------------------------------------------------------------------- */ + template void FixRxKokkos::pre_force(int vflag) { @@ -789,18 +846,31 @@ void FixRxKokkos::pre_force(int vflag) memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); d_dpdThetaLocal = k_dpdThetaLocal.d_view; + h_dpdThetaLocal = k_dpdThetaLocal.h_view; + + const int neighflag = lmp->kokkos->neighflag; + +#define _template_switch(_wtflag, _localTempFlag) { \ + if (neighflag == HALF) \ + if (newton_pair) \ + computeLocalTemperature<_wtflag, _localTempFlag, true , HALF> (); \ + else \ + computeLocalTemperature<_wtflag, _localTempFlag, false, HALF> (); \ + else if (neighflag == HALFTHREAD) \ + if (newton_pair) \ + computeLocalTemperature<_wtflag, _localTempFlag, true , HALFTHREAD> (); \ + else \ + computeLocalTemperature<_wtflag, _localTempFlag, false, HALFTHREAD> (); \ + } // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? - if (localTempFlag == HARMONIC) - if (newton_pair) - computeLocalTemperature (); - else - computeLocalTemperature (); - else - if (newton_pair) - computeLocalTemperature (); - else - computeLocalTemperature (); + if (localTempFlag == HARMONIC) { + _template_switch(LUCY, HARMONIC) + } + else { + _template_switch(LUCY, NONE) + } +#undef _template_switch } TimerType timer_localTemperature = getTimeStamp(); @@ -972,10 +1042,9 @@ void FixRxKokkos::pre_force(int vflag) /* ---------------------------------------------------------------------- */ template - template + template void FixRxKokkos::computeLocalTemperature() { - printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag); //int inum,jnum,itype,jtype; //double xtmp,ytmp,ztmp,delx,dely,delz; @@ -996,10 +1065,12 @@ void FixRxKokkos::computeLocalTemperature() const int nghost = atom->nghost; //const int newton_pair = force->newton_pair; + printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); + // local temperature variables //double wij=0.0; - // Pull from pairDPDE. The pairDPDEKK objects are producted so recreate here for now. + // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now. //pairDPDEKK->k_cutsq.template sync(); //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::computeLocalTemperature() memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); d_sumWeights = k_sumWeights.d_view; + h_sumWeights = k_sumWeights.h_view; // Initialize the accumulator to zero ... - Kokkos::parallel_for(nlocal, - LAMMPS_LAMBDA(int i) - { - d_sumWeights(i) = 0.0; - } - ); + Kokkos::parallel_for (sumWeightsCt, + LAMMPS_LAMBDA(const int i) + { + d_sumWeights(i) = 0.0; + } + ); const int inum = list->inum; @@ -1059,86 +1131,106 @@ void FixRxKokkos::computeLocalTemperature() int** firstneigh = list->firstneigh; // loop over neighbors of my atoms - for (int ii = 0; ii < inum; ii++) - { - const int i = ilist[ii]; - //const int i = d_ilist(ii); + Kokkos::parallel_for ( inum, + LAMMPS_LAMBDA(const int ii) + { + // Create an atomic view of sumWeights and dpdThetaLocal. Only needed + // for Half/thread scenarios. + typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + + AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal; + AtomicViewType a_sumWeights = d_sumWeights; + + // Local scalar accumulators. + double i_dpdThetaLocal = 0.0; + double i_sumWeights = 0.0; + + const int i = ilist[ii]; + //const int i = d_ilist(ii); - //const double xtmp = x[i][0]; - //const double ytmp = x[i][1]; - //const double ztmp = x[i][2]; - //const int itype = type[i]; - const double xtmp = d_x(i,0); - const double ytmp = d_x(i,1); - const double ztmp = d_x(i,2); - const int itype = d_type(i); + const double xtmp = d_x(i,0); + const double ytmp = d_x(i,1); + const double ztmp = d_x(i,2); + const int itype = d_type(i); - int *jlist = firstneigh[i]; - const int jnum = numneigh[i]; - //const int jnum = d_numneigh(i); + int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + //const int jnum = d_numneigh(i); - for (int jj = 0; jj < jnum; jj++) - { - const int j = (jlist[jj] & NEIGHMASK); - //const int j = (d_neighbors(i,jj) & NEIGHMASK); - //const int jtype = type[j]; - const int jtype = d_type(j); + for (int jj = 0; jj < jnum; jj++) + { + const int j = (jlist[jj] & NEIGHMASK); + //const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int jtype = d_type(j); - //const double delx = xtmp - x[j][0]; - //const double dely = ytmp - x[j][1]; - //const double delz = ztmp - x[j][2]; - const double delx = xtmp - d_x(j,0); - const double dely = ytmp - d_x(j,1); - const double delz = ztmp - d_x(j,2); - const double rsq = delx*delx + dely*dely + delz*delz; + const double delx = xtmp - d_x(j,0); + const double dely = ytmp - d_x(j,1); + const double delz = ztmp - d_x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; - const double cutsq_ij = d_cutsq(itype,jtype); + const double cutsq_ij = d_cutsq(itype,jtype); - if (rsq < cutsq_ij) - { - const double rcut = sqrt( cutsq_ij ); - double rij = sqrt(rsq); - double ratio = rij/rcut; + if (rsq < cutsq_ij) + { + const double rcut = sqrt( cutsq_ij ); + double rij = sqrt(rsq); + double ratio = rij/rcut; - double wij = 0.0; + double wij = 0.0; - // Lucy's Weight Function - if (WT_FLAG == LUCY) - { - wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); - d_dpdThetaLocal(i) += wij / d_dpdTheta(j); - if (NEWTON_PAIR || j < nlocal) - d_dpdThetaLocal(j) += wij / d_dpdTheta(i); + // Lucy's Weight Function + if (WT_FLAG == LUCY) + { + wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); + i_dpdThetaLocal += wij / d_dpdTheta(j); + if (NEWTON_PAIR || j < nlocal) + a_dpdThetaLocal(j) += wij / d_dpdTheta(i); + } + + i_sumWeights += wij; + if (NEWTON_PAIR || j < nlocal) + a_sumWeights(j) += wij; + } + } + + // Update, don't assign, the array value (because another iteration may have hit it). + a_dpdThetaLocal(i) += i_dpdThetaLocal; + a_sumWeights(i) += i_sumWeights; } + ); - d_sumWeights(i) += wij; - if (NEWTON_PAIR || j < nlocal) - d_sumWeights(j) += wij; - } - } - } + // Signal that dpdThetaLocal and sumWeights have been modified. + k_dpdThetaLocal.template modify(); + k_sumWeights. template modify(); + // Communicate the sum dpdTheta and the weights on the host. if (NEWTON_PAIR) comm->reverse_comm_fix(this); + // Update the device view in case they got changed. + k_dpdThetaLocal.template sync(); + k_sumWeights. template sync(); + // self-interaction for local temperature - for (int i = 0; i < nlocal; i++) - { - double wij = 0.0; + Kokkos::parallel_for ( nlocal, + LAMMPS_LAMBDA(const int i) + { + double wij = 0.0; - // Lucy Weight Function - if (WT_FLAG == LUCY) - { - wij = 1.0; - d_dpdThetaLocal(i) += wij / d_dpdTheta(i); - } - d_sumWeights(i) += wij; + // Lucy Weight Function + if (WT_FLAG == LUCY) + { + wij = 1.0; + d_dpdThetaLocal(i) += wij / d_dpdTheta(i); + } + d_sumWeights(i) += wij; - // Normalized local temperature - d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); + // Normalized local temperature + d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); - if (LOCAL_TEMP_FLAG == HARMONIC) - d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); - } + if (LOCAL_TEMP_FLAG == HARMONIC) + d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); + } + ); // Clean up the local kokkos data. memory->destroy_kokkos(k_cutsq, h_cutsq); @@ -1147,6 +1239,93 @@ void FixRxKokkos::computeLocalTemperature() //delete [] sumWeights; } +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + //printf("inside FixRxKokkos::pack_forward_comm %d\n", comm->me); + + HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view; + + int m = 0; + for (int ii = 0; ii < n; ii++) { + const int jj = list[ii]; + for(int ispecies = 0; ispecies < nspecies; ispecies++){ + buf[m++] = h_dvector(ispecies,jj); + buf[m++] = h_dvector(ispecies+nspecies,jj); + } + } + + //printf("done with FixRxKokkos::pack_forward_comm %d\n", comm->me); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + //printf("inside FixRxKokkos::unpack_forward_comm %d\n", comm->me); + + HAT::t_float_2d h_dvector = atomKK->k_dvector.h_view; + + const int last = first + n ; + int m = 0; + for (int ii = first; ii < last; ii++){ + for (int ispecies = 0; ispecies < nspecies; ispecies++){ + h_dvector(ispecies,ii) = buf[m++]; + h_dvector(ispecies+nspecies,ii) = buf[m++]; + } + } + + //printf("done with FixRxKokkos::unpack_forward_comm %d\n", comm->me); +} + +/* ---------------------------------------------------------------------- */ + +template +int FixRxKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + //printf("inside FixRxKokkos::pack_reverse_comm %d %d %d\n", comm->me, first, n); + // Sync the host view. + k_dpdThetaLocal.template sync(); + k_sumWeights. template sync(); + + const int last = first + n; + int m = 0; + for (int i = first; i < last; ++i) + { + buf[m++] = h_dpdThetaLocal(i); + buf[m++] = h_sumWeights(i); + } + //printf("done with FixRxKokkos::pack_reverse_comm %d\n", comm->me); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + // printf("inside FixRxKokkos::unpack_reverse_comm %d\n", comm->me); + int m = 0; + for (int i = 0; i < n; i++) { + const int j = list[i]; + + h_dpdThetaLocal(j) += buf[m++]; + h_sumWeights(j) += buf[m++]; + } + + // Signal that the host view has been modified. + k_dpdThetaLocal.template modify(); + k_sumWeights. template modify(); + + // printf("done with FixRxKokkos::unpack_reverse_comm %d\n", comm->me); +} + namespace LAMMPS_NS { template class FixRxKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 9d60f2b99e..d397d91499 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -40,6 +40,8 @@ class FixRxKokkos : public FixRX { FixRxKokkos(class LAMMPS *, int, char **); virtual ~FixRxKokkos(); virtual void init(); + void post_constructor(); + virtual void setup_pre_force(int); virtual void pre_force(int); //template @@ -124,10 +126,18 @@ class FixRxKokkos : public FixRX { // Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks. DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights; typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + typename HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights; - template + template void computeLocalTemperature(); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + int pack_forward_comm(int , int *, double *, int, int *); + void unpack_forward_comm(int , int , double *); + + private: // replicate a few from FixRX + int my_restartFlag; }; } From f2d005fb8db00fa90a151c2237985a77c7473b2a Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Tue, 7 Feb 2017 16:24:59 -0500 Subject: [PATCH 115/439] Fixed errors in FixRxKokkos kokkos neighbor lists initialization and usage and calls to computeLocalTemperature. - Created request for kokkos neighbor list for fix and switched to that neighbor list datatype in computeLocalTemperature. - Reconfigured pre_force and setup_pre_force to call a common solve_reactions() method to avoid duplicate code. TODO: - Clean-up - Provide per-problem scratch data within kokkos framework (instead of C++ new/delete data). --- src/KOKKOS/fix_rx_kokkos.cpp | 195 ++++++++++++++++++++++++++--------- src/KOKKOS/fix_rx_kokkos.h | 11 +- 2 files changed, 148 insertions(+), 58 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 167f2713ea..1497fea6c1 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -21,6 +21,9 @@ #include "update.h" #include "respa.h" #include "modify.h" +#include "neighbor.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" #include "error.h" #include "math_special.h" @@ -95,24 +98,61 @@ void FixRxKokkos::init() printf("Inside FixRxKokkos::init\n"); // Call the parent's version. - FixRX::init(); + //FixRX::init(); + + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + if (pairDPDE == NULL) + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1); + + if (pairDPDE == NULL) + error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx"); pairDPDEKK = dynamic_cast(pairDPDE); if (pairDPDEKK == NULL) error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix rx/kk"); + bool eos_flag = false; + for (int i = 0; i < modify->nfix; i++) + if (strcmp(modify->fix[i]->style,"eos/table/rx") == 0) eos_flag = true; + if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified"); + if (update_kinetics_data) create_kinetics_data(); + + // From FixRX::init() + // need a half neighbor list + // built whenever re-neighboring occurs + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + + // Update the neighbor data for Kokkos. + int neighflag = lmp->kokkos->neighflag; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else { //if (neighflag == HALF || neighflag == HALFTHREAD) + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + } } /* ---------------------------------------------------------------------- */ -//template -//void FixRXKokkos::init_list(int, class NeighList* ptr) -//{ -// printf("Inside FixRxKokkos::init_list\n"); -// this->list = ptr; -//} +template +void FixRxKokkos::init_list(int, class NeighList* ptr) +{ + printf("Inside FixRxKokkos::init_list\n"); + this->list = ptr; +} /* ---------------------------------------------------------------------- */ @@ -663,37 +703,6 @@ void FixRxKokkos::operator()(SolverType, const int &i) const /* ---------------------------------------------------------------------- */ -template -void FixRxKokkos::solve_reactions(void) -{ -/* int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - - using AT = ArrayTypes; - - atomKK->sync(execution_space, UCOND_MASK); - typename AT::t_efloat_1d uCond = atomKK->k_uCond.view(); - atomKK->sync(execution_space, UMECH_MASK); - typename AT::t_efloat_1d uMech = atomKK->k_uMech.view(); - - pairDPDEKK->k_duCond.template sync(); - typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view(); - pairDPDEKK->k_duMech.template sync(); - typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view(); - - auto dt = update->dt; - - Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { - uCond(i) += 0.5*dt*duCond(i); - uMech(i) += 0.5*dt*duMech(i); - }); - - atomKK->modified(execution_space, UCOND_MASK); - atomKK->modified(execution_space, UMECH_MASK); */ -} - -/* ---------------------------------------------------------------------- */ - template void FixRxKokkos::create_kinetics_data(void) { @@ -784,6 +793,9 @@ void FixRxKokkos::setup_pre_force(int vflag) my_restartFlag = 0; else { +#if 1 + this->solve_reactions( vflag, false ); +#else const int nlocal = atom->nlocal; //const int nghost = atom->nghost; //const int *mask = atom->mask; @@ -815,6 +827,7 @@ void FixRxKokkos::setup_pre_force(int vflag) // Flag that dvector was updated on the host in the comm. atomKK->modified ( Host, DVECTOR_MASK ); +#endif } } @@ -825,6 +838,15 @@ void FixRxKokkos::pre_force(int vflag) { printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); + this->solve_reactions( vflag, true ); +} +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::solve_reactions(const int vflag, const bool isPreForce) +{ + printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); + if (update_kinetics_data) create_kinetics_data(); @@ -834,7 +856,8 @@ void FixRxKokkos::pre_force(int vflag) const int nghost = atom->nghost; const int newton_pair = force->newton_pair; - const bool setToZero = false; // don't set the forward rates to zero. + //const bool setToZero = false; // don't set the forward rates to zero. + const bool setToZero = isPreForce == false; // Set the forward rates to zero if acting as setup_pre_force. if (localTempFlag) { @@ -1115,16 +1138,71 @@ void FixRxKokkos::computeLocalTemperature() const int inum = list->inum; - // Local list views. (This isn't working!) - //NeighListKokkos* k_list = static_cast*>(list); - //if (not(list->kokkos)) - //{ - // error->one(FLERR,"list is not a Kokkos list\n"); - //} + bool useKokkosLists = false; - //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; - //typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; - //typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + // Local list views. (This isn't working!) + NeighListKokkos* k_list = static_cast*>(list); + if (not(list->kokkos)) + { + //error->one(FLERR,"list is not a Kokkos list\n"); + printf("list is NOT a Kokkos list\n"); + + int* ilist = list->ilist; + int* numneigh = list->numneigh; + int** firstneigh = list->firstneigh; + printf("inum= %d ilist= %x\n", inum, ilist); + for (int ii = 0; ii < std::min(inum,10); ++ii) + { + const int i = ilist[ii]; + int *jlist = firstneigh[i]; + const int jnum = numneigh[i]; + const int j = (jlist[0] & NEIGHMASK); + printf(" ilist[%d]= %d j= %d jnum= %d\n", ii, i, j, jnum); + } + } + else + { + printf("It's a kokkos list\n"); + + useKokkosLists = true; + + typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + + static FILE *fp1 = NULL; + + //if (fp1 == NULL) + // fp1 = fopen("kokkos_list.txt","w"); + + if (fp1 != NULL) + { + const int inum = list->inum; + fprintf(fp1, "inum= %d\n", inum); + for (int ii = 0; ii < inum; ++ii) + { + const int i = d_ilist[ii]; + const int jnum = d_numneigh[i]; + fprintf(fp1, " %d %d %d\n", ii, i, jnum); + for (int jj = 0; jj < jnum; ++jj) + { + const int j = (d_neighbors(i,jj) & NEIGHMASK); + fprintf(fp1, " %d %d\n", jj, j); + } + } + } + } + + typename ArrayTypes::t_neighbors_2d d_neighbors; + typename ArrayTypes::t_int_1d d_ilist; + typename ArrayTypes::t_int_1d d_numneigh; + + if (useKokkosLists) + { + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + d_numneigh = k_list->d_numneigh; + } int* ilist = list->ilist; int* numneigh = list->numneigh; @@ -1145,8 +1223,9 @@ void FixRxKokkos::computeLocalTemperature() double i_dpdThetaLocal = 0.0; double i_sumWeights = 0.0; - const int i = ilist[ii]; + //const int i = ilist[ii]; //const int i = d_ilist(ii); + const int i = (useKokkosLists) ? d_ilist(ii) : ilist[ii]; const double xtmp = d_x(i,0); const double ytmp = d_x(i,1); @@ -1154,13 +1233,15 @@ void FixRxKokkos::computeLocalTemperature() const int itype = d_type(i); int *jlist = firstneigh[i]; - const int jnum = numneigh[i]; + //const int jnum = numneigh[i]; //const int jnum = d_numneigh(i); + const int jnum = (useKokkosLists) ? d_numneigh(i) : numneigh[i]; for (int jj = 0; jj < jnum; jj++) { - const int j = (jlist[jj] & NEIGHMASK); + //const int j = (jlist[jj] & NEIGHMASK); //const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int j = (useKokkosLists) ? (d_neighbors(i,jj) & NEIGHMASK) : (jlist[jj] & NEIGHMASK); const int jtype = d_type(j); const double delx = xtmp - d_x(j,0); @@ -1232,6 +1313,18 @@ void FixRxKokkos::computeLocalTemperature() } ); + if (false) + { + static FILE *fp = NULL; + + if (fp == NULL) + fp = fopen("kokkos_temp.txt","w"); + + fprintf(fp, "nlocal= %d %d\n", nlocal, nghost); + for (int i = 0; i < nlocal; ++i) + fprintf(fp, "%d %15.9e %15.9e\n", i, d_dpdThetaLocal[i], d_sumWeights[i]); + } + // Clean up the local kokkos data. memory->destroy_kokkos(k_cutsq, h_cutsq); memory->destroy_kokkos(k_sumWeights, sumWeights); diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index d397d91499..36b05cb210 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -25,21 +25,18 @@ FixStyle(rx/kk/host,FixRxKokkos) #include "fix_rx.h" #include "pair_dpd_fdt_energy_kokkos.h" #include "kokkos_type.h" +#include "neigh_list.h" +#include "neigh_list_kokkos.h" namespace LAMMPS_NS { -template -struct TagFixRxKokkosSolver -{ - enum { setToZero = (_setToZero == true) ? 1 : 0 }; -}; - template class FixRxKokkos : public FixRX { public: FixRxKokkos(class LAMMPS *, int, char **); virtual ~FixRxKokkos(); virtual void init(); + void init_list(int, class NeighList *); void post_constructor(); virtual void setup_pre_force(int); virtual void pre_force(int); @@ -79,7 +76,7 @@ class FixRxKokkos : public FixRX { PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; - void solve_reactions(void); + void solve_reactions(const int vflag, const bool isPreForce = true); int rhs(double, const double *, double *, void *) const; int rhs_dense (double, const double *, double *, void *) const; From 4e8351d9c8cb26328b667882290742029d5bbdfe Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Tue, 7 Feb 2017 17:53:36 -0500 Subject: [PATCH 116/439] Code clean-up for FixRxKokkos. - Removed dead code and old errors. TODO: - Per-thread scratch data in kokkos. - ODE Diagnostics in kokkos. --- src/KOKKOS/fix_rx_kokkos.cpp | 166 +++-------------------------------- 1 file changed, 12 insertions(+), 154 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 1497fea6c1..b5055191c4 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -792,43 +792,7 @@ void FixRxKokkos::setup_pre_force(int vflag) if (my_restartFlag) my_restartFlag = 0; else - { -#if 1 this->solve_reactions( vflag, false ); -#else - const int nlocal = atom->nlocal; - //const int nghost = atom->nghost; - //const int *mask = atom->mask; - //const int newton_pair = force->newton_pair; - - typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); - - // Get up-to-date data. - atomKK->sync( execution_space, DVECTOR_MASK ); - - // The only net effect from fix_rx.cpp is to set dvector[nspecies:2*nspecies] - // since the reactions are set to zero for step 0. - Kokkos::parallel_for ( nlocal, - LAMMPS_LAMBDA(const int i) - { - for (int ispecies = 0; ispecies < nspecies; ispecies++) - d_dvector(ispecies+nspecies,i) = d_dvector(ispecies,i); - } - ); - - // Signal that dvector has been modified on this execution space. - atomKK->modified( execution_space, DVECTOR_MASK ); - - // Communicate the updated species data to all nodes - atomKK->sync ( Host, DVECTOR_MASK ); - - // Communicate the dvector to all nodes - comm->forward_comm_fix(this); - - // Flag that dvector was updated on the host in the comm. - atomKK->modified ( Host, DVECTOR_MASK ); -#endif - } } /* ---------------------------------------------------------------------- */ @@ -856,17 +820,13 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF const int nghost = atom->nghost; const int newton_pair = force->newton_pair; - //const bool setToZero = false; // don't set the forward rates to zero. - const bool setToZero = isPreForce == false; // Set the forward rates to zero if acting as setup_pre_force. + // Set the forward rates to zero if acting as setup_pre_force. + const bool setRatesToZero = (isPreForce == false); if (localTempFlag) { const int count = nlocal + (newton_pair ? nghost : 0); - //dpdThetaLocal = new double[count]; - //memset(dpdThetaLocal, 0, sizeof(double)*count); - //FixRx::computeLocalTemperature(); - memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); d_dpdThetaLocal = k_dpdThetaLocal.d_view; h_dpdThetaLocal = k_dpdThetaLocal.h_view; @@ -904,9 +864,6 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Set data needed in the operators. // ... - //int *mask = atom->mask; - //double *dpdTheta = atom->dpdTheta; - // Local references to the atomKK objects. typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); @@ -941,13 +898,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF CounterType counter_i; - //const double theta = (localTempFlag) ? dpdThetaLocal[i] : d_dpdTheta(i); const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); //Compute the reaction rate constants for (int irxn = 0; irxn < nreactions; irxn++) { - if (setToZero) + if (setRatesToZero) userData.kFor[irxn] = 0.0; else { @@ -1068,16 +1024,6 @@ template template void FixRxKokkos::computeLocalTemperature() { - - //int inum,jnum,itype,jtype; - //double xtmp,ytmp,ztmp,delx,dely,delz; - //double rsq; - //int *ilist,*jlist,*numneigh,**firstneigh; - - //double **x = atom->x; - //int *type = atom->type; - //double *dpdTheta = atom->dpdTheta; - typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); @@ -1086,12 +1032,8 @@ void FixRxKokkos::computeLocalTemperature() const int nlocal = atom->nlocal; const int nghost = atom->nghost; - //const int newton_pair = force->newton_pair; - printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); - - // local temperature variables - //double wij=0.0; + printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now. //pairDPDEKK->k_cutsq.template sync(); @@ -1121,8 +1063,6 @@ void FixRxKokkos::computeLocalTemperature() // Initialize the local temperature weight array int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); - //sumWeights = new double[sumWeightsCt]; - //memset(sumWeights, 0, sizeof(double)*sumWeightsCt); memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); d_sumWeights = k_sumWeights.d_view; @@ -1136,77 +1076,16 @@ void FixRxKokkos::computeLocalTemperature() } ); - const int inum = list->inum; - - bool useKokkosLists = false; - // Local list views. (This isn't working!) NeighListKokkos* k_list = static_cast*>(list); if (not(list->kokkos)) - { - //error->one(FLERR,"list is not a Kokkos list\n"); - printf("list is NOT a Kokkos list\n"); + error->one(FLERR,"list is not a Kokkos list\n"); - int* ilist = list->ilist; - int* numneigh = list->numneigh; - int** firstneigh = list->firstneigh; - printf("inum= %d ilist= %x\n", inum, ilist); - for (int ii = 0; ii < std::min(inum,10); ++ii) - { - const int i = ilist[ii]; - int *jlist = firstneigh[i]; - const int jnum = numneigh[i]; - const int j = (jlist[0] & NEIGHMASK); - printf(" ilist[%d]= %d j= %d jnum= %d\n", ii, i, j, jnum); - } - } - else - { - printf("It's a kokkos list\n"); + typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; - useKokkosLists = true; - - typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; - typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; - typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; - - static FILE *fp1 = NULL; - - //if (fp1 == NULL) - // fp1 = fopen("kokkos_list.txt","w"); - - if (fp1 != NULL) - { - const int inum = list->inum; - fprintf(fp1, "inum= %d\n", inum); - for (int ii = 0; ii < inum; ++ii) - { - const int i = d_ilist[ii]; - const int jnum = d_numneigh[i]; - fprintf(fp1, " %d %d %d\n", ii, i, jnum); - for (int jj = 0; jj < jnum; ++jj) - { - const int j = (d_neighbors(i,jj) & NEIGHMASK); - fprintf(fp1, " %d %d\n", jj, j); - } - } - } - } - - typename ArrayTypes::t_neighbors_2d d_neighbors; - typename ArrayTypes::t_int_1d d_ilist; - typename ArrayTypes::t_int_1d d_numneigh; - - if (useKokkosLists) - { - d_neighbors = k_list->d_neighbors; - d_ilist = k_list->d_ilist; - d_numneigh = k_list->d_numneigh; - } - - int* ilist = list->ilist; - int* numneigh = list->numneigh; - int** firstneigh = list->firstneigh; + const int inum = list->inum; // loop over neighbors of my atoms Kokkos::parallel_for ( inum, @@ -1223,25 +1102,18 @@ void FixRxKokkos::computeLocalTemperature() double i_dpdThetaLocal = 0.0; double i_sumWeights = 0.0; - //const int i = ilist[ii]; - //const int i = d_ilist(ii); - const int i = (useKokkosLists) ? d_ilist(ii) : ilist[ii]; + const int i = d_ilist(ii); const double xtmp = d_x(i,0); const double ytmp = d_x(i,1); const double ztmp = d_x(i,2); const int itype = d_type(i); - int *jlist = firstneigh[i]; - //const int jnum = numneigh[i]; - //const int jnum = d_numneigh(i); - const int jnum = (useKokkosLists) ? d_numneigh(i) : numneigh[i]; + const int jnum = d_numneigh(i); for (int jj = 0; jj < jnum; jj++) { - //const int j = (jlist[jj] & NEIGHMASK); - //const int j = (d_neighbors(i,jj) & NEIGHMASK); - const int j = (useKokkosLists) ? (d_neighbors(i,jj) & NEIGHMASK) : (jlist[jj] & NEIGHMASK); + const int j = (d_neighbors(i,jj) & NEIGHMASK); const int jtype = d_type(j); const double delx = xtmp - d_x(j,0); @@ -1313,23 +1185,9 @@ void FixRxKokkos::computeLocalTemperature() } ); - if (false) - { - static FILE *fp = NULL; - - if (fp == NULL) - fp = fopen("kokkos_temp.txt","w"); - - fprintf(fp, "nlocal= %d %d\n", nlocal, nghost); - for (int i = 0; i < nlocal; ++i) - fprintf(fp, "%d %15.9e %15.9e\n", i, d_dpdThetaLocal[i], d_sumWeights[i]); - } - // Clean up the local kokkos data. memory->destroy_kokkos(k_cutsq, h_cutsq); memory->destroy_kokkos(k_sumWeights, sumWeights); - - //delete [] sumWeights; } /* ---------------------------------------------------------------------- */ From 93d99ec8d0576aebebbc7658a891013326de6f6c Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Thu, 9 Feb 2017 22:38:58 -0500 Subject: [PATCH 117/439] Added ODE diagnostics to FixRxKokkos using Kokkos managed data. - Added the diagnostics performance analysis routine to FixRxKokkos using Kokkos views. TODO: - Switch to using Kokkos data for the per-iteration scratch data. How to allocate only enouch for each work-unit and not all iterations? Can the shared-memory scratch memory work for this, even for large sizes? --- src/KOKKOS/fix_rx_kokkos.cpp | 231 +++++++++++++++++++++++++++++++---- src/KOKKOS/fix_rx_kokkos.h | 13 ++ 2 files changed, 223 insertions(+), 21 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index b5055191c4..2a3fc7547a 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -879,11 +879,22 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Average DPD volume. Used in the RHS function. this->VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; - /*if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1) { - memory->create( diagnosticCounterPerODE[StepSum], nlocal, "FixRX::diagnosticCounterPerODE"); - memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); - }*/ + memory->create_kokkos (k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps, nlocal, "FixRxKokkos::diagnosticCounterPerODEnSteps"); + memory->create_kokkos (k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs, nlocal, "FixRxKokkos::diagnosticCounterPerODEnFuncs"); + + d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.d_view; + d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.d_view; + + Kokkos::parallel_for ( nlocal, + LAMMPS_LAMBDA(const int i) + { + d_diagnosticCounterPerODEnSteps(i) = 0; + d_diagnosticCounterPerODEnFuncs(i) = 0; + } + ); + } Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { @@ -930,12 +941,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF { rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); - //if (diagnosticFrequency == 1 && diagnosticCounterPerODE[StepSum] != NULL) - //if (diagnosticCounterPerODE[StepSum] != NULL) - //{ - // diagnosticCounterPerODE[StepSum][i] = counter_i.nSteps; - // diagnosticCounterPerODE[FuncSum][i] = counter_i.nFuncs; - //} + if (diagnosticFrequency == 1) + { + d_diagnosticCounterPerODEnSteps(i) = counter_i.nSteps; + d_diagnosticCounterPerODEnFuncs(i) = counter_i.nFuncs; + } } // Store the solution back in dvector. @@ -975,10 +985,7 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF atomKK->modified ( Host, DVECTOR_MASK ); if (localTempFlag) - { - //delete [] dpdThetaLocal; memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); - } TimerType timer_stop = getTimeStamp(); @@ -997,12 +1004,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF error->warning(FLERR, sbuf); } -/* // Compute and report ODE diagnostics, if requested. - if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency != 0){ + if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency != 0) + { // Update the counters. - diagnosticCounter[StepSum] += nSteps; - diagnosticCounter[FuncSum] += nFuncs; + diagnosticCounter[StepSum] += TotalCounters.nSteps; + diagnosticCounter[FuncSum] += TotalCounters.nFuncs; diagnosticCounter[TimeSum] += time_ODE; diagnosticCounter[AtomSum] += nlocal; diagnosticCounter[numDiagnosticCounters-1] ++; @@ -1011,11 +1018,193 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF ((update->ntimestep - update->firststep) % diagnosticFrequency) == 0) || (diagnosticFrequency < 0 && update->ntimestep == update->laststep) ) this->odeDiagnostics(); + } +} - for (int i = 0; i < numDiagnosticCounters; ++i) - if (diagnosticCounterPerODE[i]) - memory->destroy( diagnosticCounterPerODE[i] ); - } */ +/* ---------------------------------------------------------------------- */ + +template +void FixRxKokkos::odeDiagnostics(void) +{ + TimerType timer_start = getTimeStamp(); + + // Compute: + // 1) Average # of ODE integrator steps and RHS evaluations per atom globally. + // 2) RMS # of ... + // 3) Average # of ODE steps and RHS evaluations per MPI task. + // 4) RMS # of ODE steps and RHS evaluations per MPI task. + // 5) MAX # of ODE steps and RHS evaluations per MPI task. + // + // ... 1,2 are for ODE control diagnostics. + // ... 3-5 are for load balancing diagnostics. + // + // To do this, we'll need to + // a) Allreduce (sum) the sum of nSteps / nFuncs. Dividing by atom->natoms + // gives the avg # of steps/funcs per atom globally. + // b) Reduce (sum) to root the sum of squares of the differences. + // i) Sum_i (steps_i - avg_steps_global)^2 + // ii) Sum_i (funcs_i - avg_funcs_global)^2 + // iii) (avg_steps_local - avg_steps_global)^2 + // iv) (avg_funcs_local - avg_funcs_global)^2 + + const int numCounters = numDiagnosticCounters-1; + + // # of time-steps for averaging. + const int nTimes = this->diagnosticCounter[numDiagnosticCounters-1]; + + // # of ODE's per time-step (on average). + //const int nODEs = this->diagnosticCounter[AtomSum] / nTimes; + + // Sum up the sums from each task. + double sums[numCounters]; + double my_vals[numCounters]; + double max_per_proc[numCounters]; + double min_per_proc[numCounters]; + + // Compute counters per dpd time-step. + for (int i = 0; i < numCounters; ++i){ + my_vals[i] = this->diagnosticCounter[i] / nTimes; + //printf("my sum[%d] = %f %d\n", i, my_vals[i], comm->me); + } + + MPI_Allreduce (my_vals, sums, numCounters, MPI_DOUBLE, MPI_SUM, world); + + MPI_Reduce (my_vals, max_per_proc, numCounters, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce (my_vals, min_per_proc, numCounters, MPI_DOUBLE, MPI_MIN, 0, world); + + const double nODEs = sums[numCounters-1]; + + double avg_per_atom[numCounters], avg_per_proc[numCounters]; + + // Averages per-ODE and per-proc per time-step. + for (int i = 0; i < numCounters; ++i){ + avg_per_atom[i] = sums[i] / nODEs; + avg_per_proc[i] = sums[i] / comm->nprocs; + } + + // Sum up the differences from each task. + double sum_sq[2*numCounters]; + double my_sum_sq[2*numCounters]; + for (int i = 0; i < numCounters; ++i){ + double diff_i = my_vals[i] - avg_per_proc[i]; + my_sum_sq[i] = diff_i * diff_i; + } + + double max_per_ODE[numCounters], min_per_ODE[numCounters]; + + // Process the per-ODE RMS of the # of steps/funcs + if (diagnosticFrequency == 1) + { + h_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.h_view; + h_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.h_view; + + Kokkos::deep_copy( h_diagnosticCounterPerODEnSteps, d_diagnosticCounterPerODEnSteps ); + Kokkos::deep_copy( h_diagnosticCounterPerODEnFuncs, d_diagnosticCounterPerODEnFuncs ); + + double my_max[numCounters], my_min[numCounters]; + + const int nlocal = atom->nlocal; + HAT::t_int_1d h_mask = atomKK->k_mask.h_view; + + for (int i = 0; i < numCounters; ++i) + { + my_sum_sq[i+numCounters] = 0; + my_max[i] = 0; + my_min[i] = DBL_MAX; + } + + for (int j = 0; j < nlocal; ++j) + if (h_mask(j) & groupbit) + { + int nSteps = h_diagnosticCounterPerODEnSteps(j); + double diff_nSteps = double( nSteps ) - avg_per_atom[StepSum]; + my_sum_sq[StepSum+numCounters] += diff_nSteps*diff_nSteps; + my_max[StepSum] = std::max( my_max[StepSum], (double)nSteps ); + my_min[StepSum] = std::min( my_min[StepSum], (double)nSteps ); + + int nFuncs = h_diagnosticCounterPerODEnFuncs(j); + double diff_nFuncs = double( nFuncs ) - avg_per_atom[FuncSum]; + my_sum_sq[FuncSum+numCounters] += diff_nFuncs*diff_nFuncs; + + my_max[FuncSum] = std::max( my_max[FuncSum], (double)nFuncs ); + my_min[FuncSum] = std::min( my_min[FuncSum], (double)nFuncs ); + } + + memory->destroy_kokkos( k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps ); + memory->destroy_kokkos( k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs ); + + MPI_Reduce (my_sum_sq, sum_sq, 2*numCounters, MPI_DOUBLE, MPI_SUM, 0, world); + + MPI_Reduce (my_max, max_per_ODE, numCounters, MPI_DOUBLE, MPI_MAX, 0, world); + MPI_Reduce (my_min, min_per_ODE, numCounters, MPI_DOUBLE, MPI_MIN, 0, world); + } + else + MPI_Reduce (my_sum_sq, sum_sq, numCounters, MPI_DOUBLE, MPI_SUM, 0, world); + + TimerType timer_stop = getTimeStamp(); + double time_local = getElapsedTime( timer_start, timer_stop ); + + if (comm->me == 0){ + char smesg[128]; + +#define print_mesg(smesg) {\ + if (screen) fprintf(screen,"%s\n", smesg); \ + if (logfile) fprintf(logfile,"%s\n", smesg); } + + sprintf(smesg, "FixRX::ODE Diagnostics: # of iters |# of rhs evals| run-time (sec) | # atoms"); + print_mesg(smesg); + + sprintf(smesg, " AVG per ODE : %-12.5g | %-12.5g | %-12.5g", avg_per_atom[0], avg_per_atom[1], avg_per_atom[2]); + print_mesg(smesg); + + // only valid for single time-step! + if (diagnosticFrequency == 1){ + double rms_per_ODE[numCounters]; + for (int i = 0; i < numCounters; ++i) + rms_per_ODE[i] = sqrt( sum_sq[i+numCounters] / nODEs ); + + sprintf(smesg, " RMS per ODE : %-12.5g | %-12.5g ", rms_per_ODE[0], rms_per_ODE[1]); + print_mesg(smesg); + + sprintf(smesg, " MAX per ODE : %-12.5g | %-12.5g ", max_per_ODE[0], max_per_ODE[1]); + print_mesg(smesg); + + sprintf(smesg, " MIN per ODE : %-12.5g | %-12.5g ", min_per_ODE[0], min_per_ODE[1]); + print_mesg(smesg); + } + + sprintf(smesg, " AVG per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", avg_per_proc[StepSum], avg_per_proc[FuncSum], avg_per_proc[TimeSum], avg_per_proc[AtomSum]); + print_mesg(smesg); + + if (comm->nprocs > 1){ + double rms_per_proc[numCounters]; + for (int i = 0; i < numCounters; ++i) + rms_per_proc[i] = sqrt( sum_sq[i] / comm->nprocs ); + + sprintf(smesg, " RMS per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", rms_per_proc[0], rms_per_proc[1], rms_per_proc[2], rms_per_proc[AtomSum]); + print_mesg(smesg); + + sprintf(smesg, " MAX per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", max_per_proc[0], max_per_proc[1], max_per_proc[2], max_per_proc[AtomSum]); + print_mesg(smesg); + + sprintf(smesg, " MIN per Proc : %-12.5g | %-12.5g | %-12.5g | %-12.5g", min_per_proc[0], min_per_proc[1], min_per_proc[2], min_per_proc[AtomSum]); + print_mesg(smesg); + } + + sprintf(smesg, " AVG'd over %d time-steps", nTimes); + print_mesg(smesg); + sprintf(smesg, " AVG'ing took %g sec", time_local); + print_mesg(smesg); + +#undef print_mesg + + } + + // Reset the counters. + for (int i = 0; i < numDiagnosticCounters; ++i) + diagnosticCounter[i] = 0; + + return; } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 36b05cb210..4a11ac9fb9 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -97,6 +97,19 @@ class FixRxKokkos : public FixRX { const double hmin, const double hmax, double& h0, double y[], double rwk[], void *v_params) const; + //!< ODE Solver diagnostics. + void odeDiagnostics(void); + + //!< Special counters per-ode. + int *diagnosticCounterPerODEnSteps; + int *diagnosticCounterPerODEnFuncs; + DAT::tdual_int_1d k_diagnosticCounterPerODEnSteps; + DAT::tdual_int_1d k_diagnosticCounterPerODEnFuncs; + typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnSteps; + typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnFuncs; + typename HAT::t_int_1d h_diagnosticCounterPerODEnSteps; + typename HAT::t_int_1d h_diagnosticCounterPerODEnFuncs; + template struct KineticsType { From 4ac7a5d1f2e6132595c8999090e7b4159aa6971a Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 12 Feb 2017 21:21:11 -0500 Subject: [PATCH 118/439] Added Kokkos-like array datatype into RK4 and RHS in FixRXKokkos. - Created an Array class that provides stride access for operator[] w/o needing Kokkos views. This was designed to avoid the performance issues encountered with Views and sub-views throughout the RHS and ODE solver functions. --- src/KOKKOS/fix_rx_kokkos.cpp | 520 ++++++++++++++++++++++++++++++++++- src/KOKKOS/fix_rx_kokkos.h | 52 +++- 2 files changed, 570 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 2a3fc7547a..a6da0306bb 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -202,6 +202,373 @@ void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, /* ---------------------------------------------------------------------- */ +template + template +void FixRxKokkos::k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const +{ + double *k1 = rwork; + double *k2 = k1 + nspecies; + double *k3 = k2 + nspecies; + double *k4 = k3 + nspecies; + double *yp = k4 + nspecies; + + const int numSteps = minSteps; + + const double h = t_stop / double(numSteps); + + // Run the requested steps with h. + for (int step = 0; step < numSteps; step++) + { + // k1 + k_rhs(0.0,y,k1, userData); + + // k2 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k1[ispecies]; + + k_rhs(0.0,yp,k2, userData); + + // k3 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + 0.5*h*k2[ispecies]; + + k_rhs(0.0,yp,k3, userData); + + // k4 + for (int ispecies = 0; ispecies < nspecies; ispecies++) + yp[ispecies] = y[ispecies] + h*k3[ispecies]; + + k_rhs(0.0,yp,k4, userData); + + for (int ispecies = 0; ispecies < nspecies; ispecies++) + y[ispecies] += h*(k1[ispecies]/6.0 + k2[ispecies]/3.0 + k3[ispecies]/3.0 + k4[ispecies]/6.0); + + } // end for (int step... + +} + +/* ---------------------------------------------------------------------- */ + +// f1 = dt*f(t,x) +// f2 = dt*f(t+ c20*dt,x + c21*f1) +// f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2) +// f4 = dt*f(t+ c40*dt,x + c41*f1 + c42*f2 + c43*f3) +// f5 = dt*f(t+dt,x + c51*f1 + c52*f2 + c53*f3 + c54*f4) +// f6 = dt*f(t+ c60*dt,x + c61*f1 + c62*f2 + c63*f3 + c64*f4 + c65*f5) +// +// fifth-order runge-kutta integration +// x5 = x + b1*f1 + b3*f3 + b4*f4 + b5*f5 + b6*f6 +// fourth-order runge-kutta integration +// x = x + a1*f1 + a3*f3 + a4*f4 + a5*f5 + +template + template +void FixRxKokkos::k_rkf45_step (const int neq, const double h, double y[], double y_out[], double rwk[], UserDataType& userData) const +{ + const double c21=0.25; + const double c31=0.09375; + const double c32=0.28125; + const double c41=0.87938097405553; + const double c42=-3.2771961766045; + const double c43=3.3208921256258; + const double c51=2.0324074074074; + const double c52=-8.0; + const double c53=7.1734892787524; + const double c54=-0.20589668615984; + const double c61=-0.2962962962963; + const double c62=2.0; + const double c63=-1.3816764132554; + const double c64=0.45297270955166; + const double c65=-0.275; + const double a1=0.11574074074074; + const double a3=0.54892787524366; + const double a4=0.5353313840156; + const double a5=-0.2; + const double b1=0.11851851851852; + const double b3=0.51898635477583; + const double b4=0.50613149034201; + const double b5=-0.18; + const double b6=0.036363636363636; + + // local dependent variables (5 total) + double* f1 = &rwk[ 0]; + double* f2 = &rwk[ neq]; + double* f3 = &rwk[2*neq]; + double* f4 = &rwk[3*neq]; + double* f5 = &rwk[4*neq]; + double* f6 = &rwk[5*neq]; + + // scratch for the intermediate solution. + //double* ytmp = &rwk[6*neq]; + double* ytmp = y_out; + + // 1) + k_rhs (0.0, y, f1, userData); + + for (int k = 0; k < neq; k++){ + f1[k] *= h; + ytmp[k] = y[k] + c21 * f1[k]; + } + + // 2) + k_rhs(0.0, ytmp, f2, userData); + + for (int k = 0; k < neq; k++){ + f2[k] *= h; + ytmp[k] = y[k] + c31 * f1[k] + c32 * f2[k]; + } + + // 3) + k_rhs(0.0, ytmp, f3, userData); + + for (int k = 0; k < neq; k++) { + f3[k] *= h; + ytmp[k] = y[k] + c41 * f1[k] + c42 * f2[k] + c43 * f3[k]; + } + + // 4) + k_rhs(0.0, ytmp, f4, userData); + + for (int k = 0; k < neq; k++) { + f4[k] *= h; + ytmp[k] = y[k] + c51 * f1[k] + c52 * f2[k] + c53 * f3[k] + c54 * f4[k]; + } + + // 5) + k_rhs(0.0, ytmp, f5, userData); + + for (int k = 0; k < neq; k++) { + f5[k] *= h; + ytmp[k] = y[k] + c61*f1[k] + c62*f2[k] + c63*f3[k] + c64*f4[k] + c65*f5[k]; + } + + // 6) + k_rhs(0.0, ytmp, f6, userData); + + for (int k = 0; k < neq; k++) + { + //const double f6 = h * ydot[k]; + f6[k] *= h; + + // 5th-order solution. + const double r5 = b1*f1[k] + b3*f3[k] + b4*f4[k] + b5*f5[k] + b6*f6[k]; + + // 4th-order solution. + const double r4 = a1*f1[k] + a3*f3[k] + a4*f4[k] + a5*f5[k]; + + // Truncation error: difference between 4th and 5th-order solutions. + rwk[k] = fabs(r5 - r4); + + // Update solution. + //y_out[k] = y[k] + r5; // Local extrapolation + y_out[k] = y[k] + r4; + } + + return; +} + +template + template +int FixRxKokkos::k_rkf45_h0 + (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], UserDataType& userData) const +{ + // Set lower and upper bounds on h0, and take geometric mean as first trial value. + // Exit with this value if the bounds cross each other. + + // Adjust upper bound based on ydot ... + double hg = sqrt(hmin*hmax); + + //if (hmax < hmin) + //{ + // h0 = hg; + // return; + //} + + // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 + + double *ydot = rwk; + double *y1 = ydot + neq; + double *ydot1 = y1 + neq; + + const int max_iters = 10; + bool hnew_is_ok = false; + double hnew = hg; + int iter = 0; + + // compute ydot at t=t0 + k_rhs (t, y, ydot, userData); + + while(1) + { + // Estimate y'' with finite-difference ... + + for (int k = 0; k < neq; k++) + y1[k] = y[k] + hg * ydot[k]; + + // compute y' at t1 + k_rhs (t + hg, y1, ydot1, userData); + + // Compute WRMS norm of y'' + double yddnrm = 0.0; + for (int k = 0; k < neq; k++){ + double ydd = (ydot1[k] - ydot[k]) / hg; + double wterr = ydd / (relTol * fabs( y[k] ) + absTol); + yddnrm += wterr * wterr; + } + + yddnrm = sqrt( yddnrm / double(neq) ); + + //std::cout << "iter " << _iter << " hg " << hg << " y'' " << yddnrm << std::endl; + //std::cout << "ydot " << ydot[neq-1] << std::endl; + + // should we accept this? + if (hnew_is_ok || iter == max_iters){ + hnew = hg; + if (iter == max_iters) + fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + break; + } + + // Get the new value of h ... + hnew = (yddnrm*hmax*hmax > 2.0) ? sqrt(2.0 / yddnrm) : sqrt(hg * hmax); + + // test the stopping conditions. + double hrat = hnew / hg; + + // Accept this value ... the bias factor should bring it within range. + if ( (hrat > 0.5) && (hrat < 2.0) ) + hnew_is_ok = true; + + // If y'' is still bad after a few iterations, just accept h and give up. + if ( (iter > 1) && hrat > 2.0 ) { + hnew = hg; + hnew_is_ok = true; + } + + //printf("iter=%d, yddnrw=%e, hnew=%e, hmin=%e, hmax=%e\n", iter, yddnrm, hnew, hmin, hmax); + + hg = hnew; + iter ++; + } + + // bound and bias estimate + h0 = hnew * 0.5; + h0 = fmax(h0, hmin); + h0 = fmin(h0, hmax); + //printf("h0=%e, hmin=%e, hmax=%e\n", h0, hmin, hmax); + + return (iter + 1); +} + +template + template +void FixRxKokkos::k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const +{ + // Rounding coefficient. + const double uround = DBL_EPSILON; + + // Adaption limit (shrink or grow) + const double adaption_limit = 4.0; + + // Safety factor on the adaption. very specific but not necessary .. 0.9 is common. + const double hsafe = 0.840896415; + + // Time rounding factor. + const double tround = t_stop * uround; + + // Counters for diagnostics. + int nst = 0; // # of steps (accepted) + int nit = 0; // # of iterations total + int nfe = 0; // # of RHS evaluations + + // Min/Max step-size limits. + const double h_min = 100.0 * tround; + const double h_max = (minSteps > 0) ? t_stop / double(minSteps) : t_stop; + + // Set the initial step-size. 0 forces an internal estimate ... stable Euler step size. + double h = (minSteps > 0) ? t_stop / double(minSteps) : 0.0; + + double t = 0.0; + + if (h < h_min){ + //fprintf(stderr,"hin not implemented yet\n"); + //exit(-1); + nfe = k_rkf45_h0 (neq, t, t_stop, h_min, h_max, h, y, rwork, userData); + } + + //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); + + // Integrate until we reach the end time. + while (fabs(t - t_stop) > tround){ + double *yout = rwork; + double *eout = yout + neq; + + // Take a trial step. + k_rkf45_step (neq, h, y, yout, eout, userData); + + // Estimate the solution error. + // ... weighted 2-norm of the error. + double err2 = 0.0; + for (int k = 0; k < neq; k++){ + const double wterr = eout[k] / (relTol * fabs( y[k] ) + absTol); + err2 += wterr * wterr; + } + + double err = fmax( uround, sqrt( err2 / double(nspecies) )); + + // Accept the solution? + if (err <= 1.0 || h <= h_min){ + t += h; + nst++; + + for (int k = 0; k < neq; k++) + y[k] = yout[k]; + } + + // Adjust h for the next step. + double hfac = hsafe * sqrt( sqrt( 1.0 / err ) ); + + // Limit the adaption. + hfac = fmax( hfac, 1.0 / adaption_limit ); + hfac = fmin( hfac, adaption_limit ); + + // Apply the adaption factor... + h *= hfac; + + // Limit h. + h = fmin( h, h_max ); + h = fmax( h, h_min ); + + // Stretch h if we're within 5% ... and we didn't just fail. + if (err <= 1.0 && (t + 1.05*h) > t_stop) + h = t_stop - t; + + // And don't overshoot the end. + if (t + h > t_stop) + h = t_stop - t; + + nit++; + nfe += 6; + + if (maxIters && nit > maxIters){ + //fprintf(stderr,"atom[%d] took too many iterations in rkf45 %d %e %e\n", id, nit, t, t_stop); + counter.nFails ++; + break; + // We should set an error here so that the solution is not used! + } + + } // end while + + counter.nSteps += nst; + counter.nIters += nit; + counter.nFuncs += nfe; + + //printf("id= %d nst= %d nit= %d\n", id, nst, nit); +} +/* ---------------------------------------------------------------------- */ + // f1 = dt*f(t,x) // f2 = dt*f(t+ c20*dt,x + c21*f1) // f3 = dt*f(t+ c30*dt,x + c31*f1 + c32*f2) @@ -664,6 +1031,152 @@ int FixRxKokkos::rhs_sparse(double t, const double *y, double *dydt, /* ---------------------------------------------------------------------- */ +template + template +int FixRxKokkos::k_rhs(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const +{ + //StridedArrayType _y( const_cast( y ) ), _dydt( dydt ); + + // Use the sparse format instead. + if (useSparseKinetics) + return this->k_rhs_sparse( t, y, dydt, userData); + else + return this->k_rhs_dense ( t, y, dydt, userData); +} + +/* ---------------------------------------------------------------------- */ + +template + template +int FixRxKokkos::k_rhs_dense(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const +{ + #define rxnRateLaw (userData.rxnRateLaw) + #define kFor (userData.kFor ) + + //const double VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; + //const int nspecies = atom->nspecies_dpd; + + for(int ispecies=0; ispecies + template +int FixRxKokkos::k_rhs_sparse(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const +{ + #define kFor (userData.kFor) + #define kRev (NULL) + #define rxnRateLaw (userData.rxnRateLaw) + #define conc (dydt) + #define maxReactants (this->sparseKinetics_maxReactants) + #define maxSpecies (this->sparseKinetics_maxSpecies) + #define nuk (this->d_kineticsData.nuk) + #define nu (this->d_kineticsData.nu) + #define inu (this->d_kineticsData.inu) + #define isIntegral(idx) ( SparseKinetics_enableIntegralReactions \ + && this->d_kineticsData.isIntegral(idx) ) + + for (int k = 0; k < nspecies; ++k) + conc[k] = y[k] / VDPD; + + // Construct the reaction rate laws + for (int i = 0; i < nreactions; ++i) + { + double rxnRateLawForward; + if (isIntegral(i)){ + rxnRateLawForward = kFor[i] * powint( conc[ nuk(i,0) ], inu(i,0) ); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= powint( conc[k], inu(i,kk) ); + } + } else { + rxnRateLawForward = kFor[i] * pow( conc[ nuk(i,0) ], nu(i,0) ); + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + rxnRateLawForward *= pow( conc[k], nu(i,kk) ); + } + } + + rxnRateLaw[i] = rxnRateLawForward; + } + + // Construct the reaction rates for each species from the + // Stoichiometric matrix and ROP vector. + for (int k = 0; k < nspecies; ++k) + dydt[k] = 0.0; + + for (int i = 0; i < nreactions; ++i){ + // Reactants ... + dydt[ nuk(i,0) ] -= nu(i,0) * rxnRateLaw[i]; + for (int kk = 1; kk < maxReactants; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] -= nu(i,kk) * rxnRateLaw[i]; + } + + // Products ... + dydt[ nuk(i,maxReactants) ] += nu(i,maxReactants) * rxnRateLaw[i]; + for (int kk = maxReactants+1; kk < maxSpecies; ++kk){ + const int k = nuk(i,kk); + if (k == SparseKinetics_invalidIndex) break; + //if (k != SparseKinetics_invalidIndex) + dydt[k] += nu(i,kk) * rxnRateLaw[i]; + } + } + + // Add in the volume factor to convert to the proper units. + for (int k = 0; k < nspecies; ++k) + dydt[k] *= VDPD; + + #undef kFor + #undef kRev + #undef rxnRateLaw + #undef conc + #undef maxReactants + #undef maxSpecies + #undef nuk + #undef nu + #undef inu + #undef isIntegral + //#undef invalidIndex + + return 0; +} + +/* ---------------------------------------------------------------------- */ + /*template template KOKKOS_INLINE_FUNCTION @@ -907,6 +1420,10 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF userData.kFor = new double[nreactions]; userData.rxnRateLaw = new double[nreactions]; + UserRHSDataKokkos<1> userDataKokkos; + userDataKokkos.kFor.m_data = userData.kFor; + userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw; + CounterType counter_i; const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); @@ -935,7 +1452,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Solver the ODE system. if (odeIntegrationFlag == ODE_LAMMPS_RK4) { - rk4(t_stop, y, rwork, &userData); + //rk4(t_stop, y, rwork, &userData); + k_rk4(t_stop, y, rwork, userDataKokkos); } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) { diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 4a11ac9fb9..e36d606525 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -76,12 +76,43 @@ class FixRxKokkos : public FixRX { PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; + template + struct StridedArrayType + { + typedef T value_type; + enum { Stride = stride }; + + value_type *m_data; + + StridedArrayType() : m_data(NULL) {} + StridedArrayType(value_type *ptr) : m_data(ptr) {} + + inline value_type& operator()(const int idx) { return m_data[Stride*idx]; } + inline const value_type& operator()(const int idx) const { return m_data[Stride*idx]; } + inline value_type& operator[](const int idx) { return m_data[Stride*idx]; } + inline const value_type& operator[](const int idx) const { return m_data[Stride*idx]; } + }; + + template + struct UserRHSDataKokkos + { + StridedArrayType kFor; + StridedArrayType rxnRateLaw; + }; + void solve_reactions(const int vflag, const bool isPreForce = true); - int rhs(double, const double *, double *, void *) const; + int rhs (double, const double *, double *, void *) const; int rhs_dense (double, const double *, double *, void *) const; int rhs_sparse(double, const double *, double *, void *) const; + template + int k_rhs (double, const VectorType&, VectorType&, UserDataType& ) const; + template + int k_rhs_dense (double, const VectorType&, VectorType&, UserDataType& ) const; + template + int k_rhs_sparse(double, const VectorType&, VectorType&, UserDataType& ) const; + //!< Classic Runge-Kutta 4th-order stepper. void rk4(const double t_stop, double *y, double *rwork, void *v_params) const; @@ -97,6 +128,25 @@ class FixRxKokkos : public FixRX { const double hmin, const double hmax, double& h0, double y[], double rwk[], void *v_params) const; + //!< Classic Runge-Kutta 4th-order stepper. + template + void k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const; + + //!< Runge-Kutta-Fehlberg ODE Solver. + template + void k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const; + + //!< Runge-Kutta-Fehlberg ODE stepper function. + template + void k_rkf45_step (const int neq, const double h, double y[], double y_out[], + double rwk[], UserDataType& userData) const; + + //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. + template + int k_rkf45_h0 (const int neq, const double t, const double t_stop, + const double hmin, const double hmax, + double& h0, double y[], double rwk[], UserDataType& userData) const; + //!< ODE Solver diagnostics. void odeDiagnostics(void); From 2f32c1a9af6f8a8bb39c69f051552263dc313572 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Sun, 12 Feb 2017 22:48:02 -0500 Subject: [PATCH 119/439] Switched to using Kokkos device data for ODE scratch data. - Finished porting all scratch arrays to using the StridedArrayType template. - Created a single, large Kokkos device array and using that for all scratch data passed into the StridedArrayType objects. --- src/KOKKOS/fix_rx_kokkos.cpp | 101 ++++++++++++++++++++--------------- src/KOKKOS/fix_rx_kokkos.h | 18 +++---- 2 files changed, 67 insertions(+), 52 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index a6da0306bb..09a122a108 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -203,14 +203,14 @@ void FixRxKokkos::rk4(const double t_stop, double *y, double *rwork, /* ---------------------------------------------------------------------- */ template - template -void FixRxKokkos::k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const + template +void FixRxKokkos::k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const { - double *k1 = rwork; - double *k2 = k1 + nspecies; - double *k3 = k2 + nspecies; - double *k4 = k3 + nspecies; - double *yp = k4 + nspecies; + VectorType k1( rwork ); + VectorType k2( &k1[nspecies] ); + VectorType k3( &k2[nspecies] ); + VectorType k4( &k3[nspecies] ); + VectorType yp( &k4[nspecies] ); const int numSteps = minSteps; @@ -262,8 +262,8 @@ void FixRxKokkos::k_rk4(const double t_stop, double *y, double *rwor // x = x + a1*f1 + a3*f3 + a4*f4 + a5*f5 template - template -void FixRxKokkos::k_rkf45_step (const int neq, const double h, double y[], double y_out[], double rwk[], UserDataType& userData) const + template +void FixRxKokkos::k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, VectorType& rwk, UserDataType& userData) const { const double c21=0.25; const double c31=0.09375; @@ -291,16 +291,15 @@ void FixRxKokkos::k_rkf45_step (const int neq, const double h, doubl const double b6=0.036363636363636; // local dependent variables (5 total) - double* f1 = &rwk[ 0]; - double* f2 = &rwk[ neq]; - double* f3 = &rwk[2*neq]; - double* f4 = &rwk[3*neq]; - double* f5 = &rwk[4*neq]; - double* f6 = &rwk[5*neq]; + VectorType& f1 = rwk; + VectorType f2( &rwk[ neq] ); + VectorType f3( &rwk[2*neq] ); + VectorType f4( &rwk[3*neq] ); + VectorType f5( &rwk[4*neq] ); + VectorType f6( &rwk[5*neq] ); // scratch for the intermediate solution. - //double* ytmp = &rwk[6*neq]; - double* ytmp = y_out; + VectorType& ytmp = y_out; // 1) k_rhs (0.0, y, f1, userData); @@ -368,11 +367,11 @@ void FixRxKokkos::k_rkf45_step (const int neq, const double h, doubl } template - template + template int FixRxKokkos::k_rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, - double& h0, double y[], double rwk[], UserDataType& userData) const + double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const { // Set lower and upper bounds on h0, and take geometric mean as first trial value. // Exit with this value if the bounds cross each other. @@ -388,9 +387,9 @@ int FixRxKokkos::k_rkf45_h0 // Start iteration to find solution to ... {WRMS norm of (h0^2 y'' / 2)} = 1 - double *ydot = rwk; - double *y1 = ydot + neq; - double *ydot1 = y1 + neq; + VectorType& ydot = rwk; + VectorType y1 ( &ydot[ neq] ); + VectorType ydot1 ( &ydot[2*neq] ); const int max_iters = 10; bool hnew_is_ok = false; @@ -463,8 +462,8 @@ int FixRxKokkos::k_rkf45_h0 } template - template -void FixRxKokkos::k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const + template +void FixRxKokkos::k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const { // Rounding coefficient. const double uround = DBL_EPSILON; @@ -501,9 +500,10 @@ void FixRxKokkos::k_rkf45(const int neq, const double t_stop, double //printf("t= %e t_stop= %e h= %e\n", t, t_stop, h); // Integrate until we reach the end time. - while (fabs(t - t_stop) > tround){ - double *yout = rwork; - double *eout = yout + neq; + while (fabs(t - t_stop) > tround) + { + VectorType& yout = rwork; + VectorType eout ( &yout[neq] ); // Take a trial step. k_rkf45_step (neq, h, y, yout, eout, userData); @@ -1035,8 +1035,6 @@ template template int FixRxKokkos::k_rhs(double t, const VectorType& y, VectorType& dydt, UserDataType& userData) const { - //StridedArrayType _y( const_cast( y ) ), _dydt( dydt ); - // Use the sparse format instead. if (useSparseKinetics) return this->k_rhs_sparse( t, y, dydt, userData); @@ -1409,20 +1407,36 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF ); } + // Create scratch array space. + const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); + //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; + + typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); + Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { if (d_mask(i) & groupbit) { - double *y = new double[8*nspecies]; - double *rwork = y + nspecies; + //double *y = new double[8*nspecies]; + //double *rwork = y + nspecies; - UserRHSData userData; - userData.kFor = new double[nreactions]; - userData.rxnRateLaw = new double[nreactions]; + //StridedArrayType _y( y ); + //StridedArrayType _rwork( rwork ); - UserRHSDataKokkos<1> userDataKokkos; - userDataKokkos.kFor.m_data = userData.kFor; - userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw; + StridedArrayType y( d_scratchSpace.ptr_on_device() + scratchSpaceSize * i ); + StridedArrayType rwork( &y[nspecies] ); + + //UserRHSData userData; + //userData.kFor = new double[nreactions]; + //userData.rxnRateLaw = new double[nreactions]; + + //UserRHSDataKokkos<1> userDataKokkos; + //userDataKokkos.kFor.m_data = userData.kFor; + //userDataKokkos.rxnRateLaw.m_data = userData.rxnRateLaw; + + UserRHSDataKokkos<1> userData; + userData.kFor.m_data = &( rwork[7*nspecies] ); + userData.rxnRateLaw.m_data = &( userData.kFor[ nreactions ] ); CounterType counter_i; @@ -1452,12 +1466,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Solver the ODE system. if (odeIntegrationFlag == ODE_LAMMPS_RK4) { - //rk4(t_stop, y, rwork, &userData); - k_rk4(t_stop, y, rwork, userDataKokkos); + k_rk4(t_stop, y, rwork, userData); } else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) { - rkf45(nspecies, t_stop, y, rwork, &userData, counter_i); + k_rkf45(nspecies, t_stop, y, rwork, userData, counter_i); if (diagnosticFrequency == 1) { @@ -1477,9 +1490,9 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF d_dvector(ispecies,i) = y[ispecies]; } - delete [] y; - delete [] userData.kFor; - delete [] userData.rxnRateLaw; + //delete [] y; + //delete [] userData.kFor; + //delete [] userData.rxnRateLaw; // Update the iteration statistics counter. Is this unique for each iteration? counter += counter_i; @@ -1490,6 +1503,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF , TotalCounters // reduction value for all iterations. ); + //delete [] scratchSpace; + TimerType timer_ODE = getTimeStamp(); // Signal that dvector has been modified on this execution space. diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index e36d606525..9ac944c6a5 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -129,23 +129,23 @@ class FixRxKokkos : public FixRX { double& h0, double y[], double rwk[], void *v_params) const; //!< Classic Runge-Kutta 4th-order stepper. - template - void k_rk4(const double t_stop, double *y, double *rwork, UserDataType& userData) const; + template + void k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const; //!< Runge-Kutta-Fehlberg ODE Solver. - template - void k_rkf45(const int neq, const double t_stop, double *y, double *rwork, UserDataType& userData, CounterType& counter) const; + template + void k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const; //!< Runge-Kutta-Fehlberg ODE stepper function. - template - void k_rkf45_step (const int neq, const double h, double y[], double y_out[], - double rwk[], UserDataType& userData) const; + template + void k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, + VectorType& rwk, UserDataType& userData) const; //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. - template + template int k_rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, - double& h0, double y[], double rwk[], UserDataType& userData) const; + double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const; //!< ODE Solver diagnostics. void odeDiagnostics(void); From 4e9c8f496235016a5277a43e22f7bca5b85b4f10 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Mon, 13 Feb 2017 10:48:30 -0500 Subject: [PATCH 120/439] Update FixRXKokkos for Cuda build. Added inline and other KOKKOS macros. - Updated the function prototypes to include the necessary KOKKOS macros for __host__ and __device__ functions and inlined functions. - Changed several View definitions to match the disjoint memory spaces that only come up with Cuda builds. --- src/KOKKOS/fix_rx_kokkos.cpp | 31 +++++++++++++++++++++++++------ src/KOKKOS/fix_rx_kokkos.h | 35 +++++++++++++++++++++++++---------- 2 files changed, 50 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 09a122a108..71897157f3 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -25,13 +25,13 @@ #include "neigh_list_kokkos.h" #include "neigh_request.h" #include "error.h" -#include "math_special.h" +#include "math_special_kokkos.h" #include // DBL_EPSILON using namespace LAMMPS_NS; using namespace FixConst; -using namespace MathSpecial; +using namespace MathSpecialKokkos; #ifdef DBL_EPSILON #define MY_EPSILON (10.0*DBL_EPSILON) @@ -425,8 +425,8 @@ int FixRxKokkos::k_rkf45_h0 // should we accept this? if (hnew_is_ok || iter == max_iters){ hnew = hg; - if (iter == max_iters) - fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); + //if (iter == max_iters) + // fprintf(stderr, "ERROR_HIN_MAX_ITERS\n"); break; } @@ -1407,6 +1407,14 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF ); } + // Error flag for any failures. + DAT::tdual_int_scalar k_error_flag("pair:error_flag"); + + // Initialize and sync the device flag. + k_error_flag.h_view() = 0; + k_error_flag.template modify(); + k_error_flag.template sync(); + // Create scratch array space. const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; @@ -1483,7 +1491,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF for (int ispecies = 0; ispecies < nspecies; ispecies++) { if (y[ispecies] < -MY_EPSILON) - error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + { + //error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + k_error_flag.d_view() = 2; + // This should be an atomic update. + } else if (y[ispecies] < MY_EPSILON) y[ispecies] = 0.0; @@ -1507,6 +1519,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF TimerType timer_ODE = getTimeStamp(); + // Check the error flag for any failures. + k_error_flag.template modify(); + k_error_flag.template sync(); + if (k_error_flag.h_view() == 2) + error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + // Signal that dvector has been modified on this execution space. atomKK->modified( execution_space, DVECTOR_MASK ); @@ -1815,7 +1833,8 @@ void FixRxKokkos::computeLocalTemperature() { // Create an atomic view of sumWeights and dpdThetaLocal. Only needed // for Half/thread scenarios. - typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + //typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, DeviceType, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename DAT::t_efloat_1d::device_type, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal; AtomicViewType a_sumWeights = d_sumWeights; diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index 9ac944c6a5..c18ce6f151 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -49,6 +49,7 @@ class FixRxKokkos : public FixRX { { int nSteps, nIters, nFuncs, nFails; + KOKKOS_INLINE_FUNCTION CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; KOKKOS_INLINE_FUNCTION @@ -72,7 +73,7 @@ class FixRxKokkos : public FixRX { } }; - protected: + //protected: PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; @@ -84,13 +85,15 @@ class FixRxKokkos : public FixRX { value_type *m_data; + KOKKOS_INLINE_FUNCTION StridedArrayType() : m_data(NULL) {} + KOKKOS_INLINE_FUNCTION StridedArrayType(value_type *ptr) : m_data(ptr) {} - inline value_type& operator()(const int idx) { return m_data[Stride*idx]; } - inline const value_type& operator()(const int idx) const { return m_data[Stride*idx]; } - inline value_type& operator[](const int idx) { return m_data[Stride*idx]; } - inline const value_type& operator[](const int idx) const { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION value_type& operator()(const int idx) { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION const value_type& operator()(const int idx) const { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION value_type& operator[](const int idx) { return m_data[Stride*idx]; } + KOKKOS_INLINE_FUNCTION const value_type& operator[](const int idx) const { return m_data[Stride*idx]; } }; template @@ -100,17 +103,22 @@ class FixRxKokkos : public FixRX { StridedArrayType rxnRateLaw; }; - void solve_reactions(const int vflag, const bool isPreForce = true); + void solve_reactions(const int vflag, const bool isPreForce); int rhs (double, const double *, double *, void *) const; int rhs_dense (double, const double *, double *, void *) const; int rhs_sparse(double, const double *, double *, void *) const; template + KOKKOS_INLINE_FUNCTION int k_rhs (double, const VectorType&, VectorType&, UserDataType& ) const; + template + KOKKOS_INLINE_FUNCTION int k_rhs_dense (double, const VectorType&, VectorType&, UserDataType& ) const; + template + KOKKOS_INLINE_FUNCTION int k_rhs_sparse(double, const VectorType&, VectorType&, UserDataType& ) const; //!< Classic Runge-Kutta 4th-order stepper. @@ -130,19 +138,23 @@ class FixRxKokkos : public FixRX { //!< Classic Runge-Kutta 4th-order stepper. template + KOKKOS_INLINE_FUNCTION void k_rk4(const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData) const; //!< Runge-Kutta-Fehlberg ODE Solver. template + KOKKOS_INLINE_FUNCTION void k_rkf45(const int neq, const double t_stop, VectorType& y, VectorType& rwork, UserDataType& userData, CounterType& counter) const; //!< Runge-Kutta-Fehlberg ODE stepper function. template + KOKKOS_INLINE_FUNCTION void k_rkf45_step (const int neq, const double h, VectorType& y, VectorType& y_out, VectorType& rwk, UserDataType& userData) const; //!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver. template + KOKKOS_INLINE_FUNCTION int k_rkf45_h0 (const int neq, const double t, const double t_stop, const double hmin, const double hmax, double& h0, VectorType& y, VectorType& rwk, UserDataType& userData) const; @@ -155,8 +167,10 @@ class FixRxKokkos : public FixRX { int *diagnosticCounterPerODEnFuncs; DAT::tdual_int_1d k_diagnosticCounterPerODEnSteps; DAT::tdual_int_1d k_diagnosticCounterPerODEnFuncs; - typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnSteps; - typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnFuncs; + //typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnSteps; + //typename ArrayTypes::t_int_1d d_diagnosticCounterPerODEnFuncs; + typename DAT::t_int_1d d_diagnosticCounterPerODEnSteps; + typename DAT::t_int_1d d_diagnosticCounterPerODEnFuncs; typename HAT::t_int_1d h_diagnosticCounterPerODEnSteps; typename HAT::t_int_1d h_diagnosticCounterPerODEnFuncs; @@ -185,7 +199,8 @@ class FixRxKokkos : public FixRX { // Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks. DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights; - typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + //typename ArrayTypes::t_efloat_1d d_dpdThetaLocal, d_sumWeights; + typename DAT::t_efloat_1d d_dpdThetaLocal, d_sumWeights; typename HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights; template @@ -196,7 +211,7 @@ class FixRxKokkos : public FixRX { int pack_forward_comm(int , int *, double *, int, int *); void unpack_forward_comm(int , int , double *); - private: // replicate a few from FixRX + //private: // replicate a few from FixRX int my_restartFlag; }; From 799d55e0971331c6b54527b38ec991b2f1a08212 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Mon, 13 Feb 2017 14:24:51 -0500 Subject: [PATCH 121/439] Switched to operator()'s and Tag's for the Kokkos launch objects. - Switched from using lambda functions to operator()'s with type tags in FixRxKokkos. The lambda's were giving big problems in Cuda with the memory objects. This required that all referenced views be members of the FixRXKokkos class. - Add copymode controls to solve_reactions() to avoid the destructor freeing pointers carried forward from the copy constructor. Added the same to FixRX since its called, too. --- src/KOKKOS/fix_rx_kokkos.cpp | 316 ++++++++++++++++++++++++++++++----- src/KOKKOS/fix_rx_kokkos.h | 109 +++++++++--- src/USER-DPD/fix_rx.cpp | 3 + 3 files changed, 361 insertions(+), 67 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 71897157f3..77e948be35 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -69,13 +69,16 @@ FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) : datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; + k_error_flag = DAT::tdual_int_scalar("FixRxKokkos::k_error_flag"); + printf("Inside FixRxKokkos::FixRxKokkos\n"); } template FixRxKokkos::~FixRxKokkos() { - printf("Inside FixRxKokkos::~FixRxKokkos\n"); + printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); + if (copymode) return; } /* ---------------------------------------------------------------------- */ @@ -1315,6 +1318,95 @@ void FixRxKokkos::pre_force(int vflag) this->solve_reactions( vflag, true ); } + +/* ---------------------------------------------------------------------- */ + +template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_zeroCounterViews, const int& i) const +{ + d_diagnosticCounterPerODEnSteps(i) = 0; + d_diagnosticCounterPerODEnFuncs(i) = 0; +} + +/* ---------------------------------------------------------------------- */ + +template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystems, const int& i, CounterType& counter) const +{ + if (d_mask(i) & groupbit) + { + StridedArrayType y( d_scratchSpace.ptr_on_device() + scratchSpaceSize * i ); + StridedArrayType rwork( &y[nspecies] ); + + UserRHSDataKokkos<1> userData; + userData.kFor.m_data = &( rwork[7*nspecies] ); + userData.rxnRateLaw.m_data = &( userData.kFor[ nreactions ] ); + + CounterType counter_i; + + const double theta = (localTempFlag) ? d_dpdThetaLocal(i) : d_dpdTheta(i); + + //Compute the reaction rate constants + for (int irxn = 0; irxn < nreactions; irxn++) + { + if (ZERO_RATES) + userData.kFor[irxn] = 0.0; + else + { + userData.kFor[irxn] = d_kineticsData.Arr(irxn) * + pow(theta, d_kineticsData.nArr(irxn)) * + exp(-d_kineticsData.Ea(irxn) / boltz / theta); + } + } + + // Update ConcOld and initialize the ODE solution vector y[]. + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + const double tmp = d_dvector(ispecies, i); + d_dvector(ispecies+nspecies, i) = tmp; + y[ispecies] = tmp; + } + + // Solver the ODE system. + if (odeIntegrationFlag == ODE_LAMMPS_RK4) + { + k_rk4(t_stop, y, rwork, userData); + } + else if (odeIntegrationFlag == ODE_LAMMPS_RKF45) + { + k_rkf45(nspecies, t_stop, y, rwork, userData, counter_i); + + if (diagnosticFrequency == 1) + { + d_diagnosticCounterPerODEnSteps(i) = counter_i.nSteps; + d_diagnosticCounterPerODEnFuncs(i) = counter_i.nFuncs; + } + } + + // Store the solution back in dvector. + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + if (y[ispecies] < -MY_EPSILON) + { + //error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + k_error_flag.d_view() = 2; + // This should be an atomic update. + } + else if (y[ispecies] < MY_EPSILON) + y[ispecies] = 0.0; + + d_dvector(ispecies,i) = y[ispecies]; + } + + // Update the iteration statistics counter. Is this unique for each iteration? + counter += counter_i; + + } // if +} + /* ---------------------------------------------------------------------- */ template @@ -1322,12 +1414,15 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF { printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); + copymode = 1; + if (update_kinetics_data) create_kinetics_data(); TimerType timer_start = getTimeStamp(); - const int nlocal = atom->nlocal; + //const int nlocal = atom->nlocal; + this->nlocal = atom->nlocal; const int nghost = atom->nghost; const int newton_pair = force->newton_pair; @@ -1339,8 +1434,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF const int count = nlocal + (newton_pair ? nghost : 0); memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); - d_dpdThetaLocal = k_dpdThetaLocal.d_view; - h_dpdThetaLocal = k_dpdThetaLocal.h_view; + this->d_dpdThetaLocal = k_dpdThetaLocal.d_view; + this->h_dpdThetaLocal = k_dpdThetaLocal.h_view; const int neighflag = lmp->kokkos->neighflag; @@ -1376,16 +1471,21 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // ... // Local references to the atomKK objects. - typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); - typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); - typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + //typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + //typename ArrayTypes::t_float_2d d_dvector = atomKK->k_dvector.view(); + //typename ArrayTypes::t_int_1d d_mask = atomKK->k_mask.view(); + this->d_dpdTheta = atomKK->k_dpdTheta.view(); + this->d_dvector = atomKK->k_dvector.view(); + this->d_mask = atomKK->k_mask.view(); // Get up-to-date data. atomKK->sync( execution_space, MASK_MASK | DVECTOR_MASK | DPDTHETA_MASK ); // Set some constants outside of the parallel_for - const double boltz = force->boltz; - const double t_stop = update->dt; // DPD time-step and integration length. + //const double boltz = force->boltz; + //const double t_stop = update->dt; // DPD time-step and integration length. + this->boltz = force->boltz; + this->t_stop = update->dt; // DPD time-step and integration length. // Average DPD volume. Used in the RHS function. this->VDPD = domain->xprd * domain->yprd * domain->zprd / atom->natoms; @@ -1398,17 +1498,18 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.d_view; d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.d_view; - Kokkos::parallel_for ( nlocal, - LAMMPS_LAMBDA(const int i) - { - d_diagnosticCounterPerODEnSteps(i) = 0; - d_diagnosticCounterPerODEnFuncs(i) = 0; - } - ); + Kokkos::parallel_for ( Kokkos::RangePolicy(0,nlocal), *this); + //Kokkos::parallel_for ( nlocal, + // LAMMPS_LAMBDA(const int i) + // { + // d_diagnosticCounterPerODEnSteps(i) = 0; + // d_diagnosticCounterPerODEnFuncs(i) = 0; + // } + // ); } // Error flag for any failures. - DAT::tdual_int_scalar k_error_flag("pair:error_flag"); + //DAT::tdual_int_scalar k_error_flag("pair:error_flag"); // Initialize and sync the device flag. k_error_flag.h_view() = 0; @@ -1416,11 +1517,14 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF k_error_flag.template sync(); // Create scratch array space. - const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); + //const size_t scratchSpaceSize = (8*nspecies + 2*nreactions); + this->scratchSpaceSize = (8*nspecies + 2*nreactions); //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; - typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); + //typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); + memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace"); +#if 0 Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) { if (d_mask(i) & groupbit) @@ -1514,8 +1618,15 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF , TotalCounters // reduction value for all iterations. ); +#else + if (setRatesToZero) + Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); + else + Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); +#endif //delete [] scratchSpace; + memory->destroy_kokkos (d_scratchSpace); TimerType timer_ODE = getTimeStamp(); @@ -1570,6 +1681,8 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF (diagnosticFrequency < 0 && update->ntimestep == update->laststep) ) this->odeDiagnostics(); } + + copymode = 0; } /* ---------------------------------------------------------------------- */ @@ -1654,7 +1767,8 @@ void FixRxKokkos::odeDiagnostics(void) double my_max[numCounters], my_min[numCounters]; - const int nlocal = atom->nlocal; + //const int nlocal = atom->nlocal; + nlocal = atom->nlocal; HAT::t_int_1d h_mask = atomKK->k_mask.h_view; for (int i = 0; i < numCounters; ++i) @@ -1760,17 +1874,122 @@ void FixRxKokkos::odeDiagnostics(void) /* ---------------------------------------------------------------------- */ +template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_zeroTemperatureViews, const int& i) const +{ + d_sumWeights(i) = 0.0; + d_dpdThetaLocal(i) = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_firstPairOperator, const int& ii) const +{ + // Create an atomic view of sumWeights and dpdThetaLocal. Only needed + // for Half/thread scenarios. + typedef Kokkos::View< E_FLOAT*, typename DAT::t_efloat_1d::array_layout, typename DAT::t_efloat_1d::device_type, Kokkos::MemoryTraits< AtomicF< NEIGHFLAG >::value> > AtomicViewType; + + AtomicViewType a_dpdThetaLocal = d_dpdThetaLocal; + AtomicViewType a_sumWeights = d_sumWeights; + + // Local scalar accumulators. + double i_dpdThetaLocal = 0.0; + double i_sumWeights = 0.0; + + const int i = d_ilist(ii); + + const double xtmp = d_x(i,0); + const double ytmp = d_x(i,1); + const double ztmp = d_x(i,2); + const int itype = d_type(i); + + const int jnum = d_numneigh(i); + + for (int jj = 0; jj < jnum; jj++) + { + const int j = (d_neighbors(i,jj) & NEIGHMASK); + const int jtype = d_type(j); + + const double delx = xtmp - d_x(j,0); + const double dely = ytmp - d_x(j,1); + const double delz = ztmp - d_x(j,2); + const double rsq = delx*delx + dely*dely + delz*delz; + + const double cutsq_ij = d_cutsq(itype,jtype); + + if (rsq < cutsq_ij) + { + const double rcut = sqrt( cutsq_ij ); + double rij = sqrt(rsq); + double ratio = rij/rcut; + + double wij = 0.0; + + // Lucy's Weight Function + if (WT_FLAG == LUCY) + { + wij = (1.0+3.0*ratio) * (1.0-ratio)*(1.0-ratio)*(1.0-ratio); + i_dpdThetaLocal += wij / d_dpdTheta(j); + if (NEWTON_PAIR || j < nlocal) + a_dpdThetaLocal(j) += wij / d_dpdTheta(i); + } + + i_sumWeights += wij; + if (NEWTON_PAIR || j < nlocal) + a_sumWeights(j) += wij; + } + } + + // Update, don't assign, the array value (because another iteration may have hit it). + a_dpdThetaLocal(i) += i_dpdThetaLocal; + a_sumWeights(i) += i_sumWeights; +} + +/* ---------------------------------------------------------------------- */ + +template + template + KOKKOS_INLINE_FUNCTION +void FixRxKokkos::operator()(Tag_FixRxKokkos_2ndPairOperator, const int& i) const +{ + double wij = 0.0; + + // Lucy Weight Function + if (WT_FLAG == LUCY) + { + wij = 1.0; + d_dpdThetaLocal(i) += wij / d_dpdTheta(i); + } + d_sumWeights(i) += wij; + + // Normalized local temperature + d_dpdThetaLocal(i) = d_dpdThetaLocal(i) / d_sumWeights(i); + + if (LOCAL_TEMP_FLAG == HARMONIC) + d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); +} + +/* ---------------------------------------------------------------------- */ + template template void FixRxKokkos::computeLocalTemperature() { - typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); - typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); - typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + //typename ArrayTypes::t_x_array_randomread d_x = atomKK->k_x.view(); + //typename ArrayTypes::t_int_1d_randomread d_type = atomKK->k_type.view(); + //typename ArrayTypes::t_efloat_1d d_dpdTheta = atomKK->k_dpdTheta.view(); + d_x = atomKK->k_x.view(); + d_type = atomKK->k_type.view(); + d_dpdTheta = atomKK->k_dpdTheta.view(); atomKK->sync(execution_space, X_MASK | TYPE_MASK | DPDTHETA_MASK ); - const int nlocal = atom->nlocal; + //const int nlocal = atom->nlocal; + nlocal = atom->nlocal; const int nghost = atom->nghost; printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); @@ -1780,14 +1999,15 @@ void FixRxKokkos::computeLocalTemperature() //typename ArrayTypes::t_ffloat_2d d_cutsq = pairDPDEKK->k_cutsq.template view::tdual_ffloat_2d k_cutsq; - typename ArrayTypes::t_ffloat_2d d_cutsq; - double **h_cutsq; + //typename ArrayTypes::tdual_ffloat_2d k_cutsq; + //typename ArrayTypes::t_ffloat_2d d_cutsq; + //double **h_cutsq; { const int ntypes = atom->ntypes; - memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); + //memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); + memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq"); d_cutsq = k_cutsq.template view(); for (int i = 1; i <= ntypes; ++i) @@ -1804,30 +2024,37 @@ void FixRxKokkos::computeLocalTemperature() // Initialize the local temperature weight array int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); - memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + //memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); d_sumWeights = k_sumWeights.d_view; h_sumWeights = k_sumWeights.h_view; // Initialize the accumulator to zero ... - Kokkos::parallel_for (sumWeightsCt, - LAMMPS_LAMBDA(const int i) - { - d_sumWeights(i) = 0.0; - } - ); + //Kokkos::parallel_for (sumWeightsCt, + // LAMMPS_LAMBDA(const int i) + // { + // d_sumWeights(i) = 0.0; + // } + // ); + + Kokkos::parallel_for (Kokkos::RangePolicy(0, sumWeightsCt), *this); // Local list views. (This isn't working!) NeighListKokkos* k_list = static_cast*>(list); if (not(list->kokkos)) error->one(FLERR,"list is not a Kokkos list\n"); - typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; - typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; - typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + //typename ArrayTypes::t_neighbors_2d d_neighbors = k_list->d_neighbors; + //typename ArrayTypes::t_int_1d d_ilist = k_list->d_ilist; + //typename ArrayTypes::t_int_1d d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + d_numneigh = k_list->d_numneigh; const int inum = list->inum; // loop over neighbors of my atoms +#if 0 Kokkos::parallel_for ( inum, LAMMPS_LAMBDA(const int ii) { @@ -1892,6 +2119,9 @@ void FixRxKokkos::computeLocalTemperature() a_sumWeights(i) += i_sumWeights; } ); +#else + Kokkos::parallel_for (Kokkos::RangePolicy >(0, inum), *this); +#endif // Signal that dpdThetaLocal and sumWeights have been modified. k_dpdThetaLocal.template modify(); @@ -1905,6 +2135,7 @@ void FixRxKokkos::computeLocalTemperature() k_sumWeights. template sync(); // self-interaction for local temperature +#if 0 Kokkos::parallel_for ( nlocal, LAMMPS_LAMBDA(const int i) { @@ -1925,10 +2156,15 @@ void FixRxKokkos::computeLocalTemperature() d_dpdThetaLocal(i) = 1.0 / d_dpdThetaLocal(i); } ); +#else + Kokkos::parallel_for (Kokkos::RangePolicy >(0, nlocal), *this); +#endif // Clean up the local kokkos data. - memory->destroy_kokkos(k_cutsq, h_cutsq); - memory->destroy_kokkos(k_sumWeights, sumWeights); + //memory->destroy_kokkos(k_cutsq, h_cutsq); + memory->destroy_kokkos(k_cutsq); + //memory->destroy_kokkos(k_sumWeights, sumWeights); + memory->destroy_kokkos(k_sumWeights); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_rx_kokkos.h b/src/KOKKOS/fix_rx_kokkos.h index c18ce6f151..169a87a2f9 100644 --- a/src/KOKKOS/fix_rx_kokkos.h +++ b/src/KOKKOS/fix_rx_kokkos.h @@ -30,6 +30,47 @@ FixStyle(rx/kk/host,FixRxKokkos) namespace LAMMPS_NS { +struct Tag_FixRxKokkos_zeroTemperatureViews {}; +struct Tag_FixRxKokkos_zeroCounterViews {}; + +template +struct Tag_FixRxKokkos_firstPairOperator {}; + +template +struct Tag_FixRxKokkos_2ndPairOperator {}; + +template +struct Tag_FixRxKokkos_solveSystems {}; + +struct s_CounterType +{ + int nSteps, nIters, nFuncs, nFails; + + KOKKOS_INLINE_FUNCTION + s_CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; + + KOKKOS_INLINE_FUNCTION + s_CounterType& operator+=(const s_CounterType &rhs) + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } + + KOKKOS_INLINE_FUNCTION + volatile s_CounterType& operator+=(const volatile s_CounterType &rhs) volatile + { + nSteps += rhs.nSteps; + nIters += rhs.nIters; + nFuncs += rhs.nFuncs; + nFails += rhs.nFails; + return *this; + } +}; +typedef struct s_CounterType CounterType; + template class FixRxKokkos : public FixRX { public: @@ -41,42 +82,34 @@ class FixRxKokkos : public FixRX { virtual void setup_pre_force(int); virtual void pre_force(int); - //template - // KOKKOS_INLINE_FUNCTION - //void operator()(SolverTag, const int&) const; + // Define a value_type here for the reduction operator on CounterType. + typedef CounterType value_type; - struct CounterType - { - int nSteps, nIters, nFuncs, nFails; + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_zeroCounterViews, const int&) const; - KOKKOS_INLINE_FUNCTION - CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {}; + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_zeroTemperatureViews, const int&) const; - KOKKOS_INLINE_FUNCTION - CounterType& operator+=(const CounterType &rhs) - { - nSteps += rhs.nSteps; - nIters += rhs.nIters; - nFuncs += rhs.nFuncs; - nFails += rhs.nFails; - return *this; - } + template + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_firstPairOperator, const int&) const; - KOKKOS_INLINE_FUNCTION - volatile CounterType& operator+=(const volatile CounterType &rhs) volatile - { - nSteps += rhs.nSteps; - nIters += rhs.nIters; - nFuncs += rhs.nFuncs; - nFails += rhs.nFails; - return *this; - } - }; + template + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_2ndPairOperator, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(Tag_FixRxKokkos_solveSystems, const int&, CounterType&) const; //protected: PairDPDfdtEnergyKokkos* pairDPDEKK; double VDPD; + double boltz; + double t_stop; + template struct StridedArrayType { @@ -203,6 +236,27 @@ class FixRxKokkos : public FixRX { typename DAT::t_efloat_1d d_dpdThetaLocal, d_sumWeights; typename HAT::t_efloat_1d h_dpdThetaLocal, h_sumWeights; + typename ArrayTypes::t_x_array_randomread d_x ; + typename ArrayTypes::t_int_1d_randomread d_type ; + typename ArrayTypes::t_efloat_1d d_dpdTheta; + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + //double **h_cutsq; + + typename ArrayTypes::t_neighbors_2d d_neighbors; + typename ArrayTypes::t_int_1d d_ilist ; + typename ArrayTypes::t_int_1d d_numneigh ; + + typename ArrayTypes::t_float_2d d_dvector; + typename ArrayTypes::t_int_1d d_mask ; + + typename ArrayTypes::t_double_1d d_scratchSpace; + size_t scratchSpaceSize; + + // Error flag for any failures. + DAT::tdual_int_scalar k_error_flag; + template void computeLocalTemperature(); @@ -213,6 +267,7 @@ class FixRxKokkos : public FixRX { //private: // replicate a few from FixRX int my_restartFlag; + int nlocal; }; } diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 28321dbecf..8a8195da19 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -220,6 +220,9 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : FixRX::~FixRX() { + printf("Inside FixRX::~FixRX copymode= %d\n", copymode); + if (copymode) return; + // De-Allocate memory to prevent memory leak for (int ii = 0; ii < nreactions; ii++){ delete [] stoich[ii]; From acc5bde0fe53a2e9052ee7a27ceafb42acbea114 Mon Sep 17 00:00:00 2001 From: Christopher Stone Date: Mon, 13 Feb 2017 16:36:30 -0500 Subject: [PATCH 122/439] Removed printf's from FixRXKokkos and FixRX. - Commented out the printf's in FixRXKokkos and FixRX used for active debugging. --- src/KOKKOS/fix_rx_kokkos.cpp | 28 ++++++++++++++-------------- src/USER-DPD/fix_rx.cpp | 18 +++++++++--------- 2 files changed, 23 insertions(+), 23 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 77e948be35..08a20ac9a7 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -71,13 +71,13 @@ FixRxKokkos::FixRxKokkos(LAMMPS *lmp, int narg, char **arg) : k_error_flag = DAT::tdual_int_scalar("FixRxKokkos::k_error_flag"); - printf("Inside FixRxKokkos::FixRxKokkos\n"); + //printf("Inside FixRxKokkos::FixRxKokkos\n"); } template FixRxKokkos::~FixRxKokkos() { - printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); + //printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); if (copymode) return; } @@ -98,7 +98,7 @@ void FixRxKokkos::post_constructor() template void FixRxKokkos::init() { - printf("Inside FixRxKokkos::init\n"); + //printf("Inside FixRxKokkos::init\n"); // Call the parent's version. //FixRX::init(); @@ -153,7 +153,7 @@ void FixRxKokkos::init() template void FixRxKokkos::init_list(int, class NeighList* ptr) { - printf("Inside FixRxKokkos::init_list\n"); + //printf("Inside FixRxKokkos::init_list\n"); this->list = ptr; } @@ -1220,7 +1220,7 @@ void FixRxKokkos::operator()(SolverType, const int &i) const template void FixRxKokkos::create_kinetics_data(void) { - printf("Inside FixRxKokkos::create_kinetics_data\n"); + //printf("Inside FixRxKokkos::create_kinetics_data\n"); memory->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr"); memory->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr"); @@ -1301,7 +1301,7 @@ void FixRxKokkos::create_kinetics_data(void) template void FixRxKokkos::setup_pre_force(int vflag) { - printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag); + //printf("Inside FixRxKokkos::setup_pre_force restartFlag= %d\n", my_restartFlag); if (my_restartFlag) my_restartFlag = 0; @@ -1314,7 +1314,7 @@ void FixRxKokkos::setup_pre_force(int vflag) template void FixRxKokkos::pre_force(int vflag) { - printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); + //printf("Inside FixRxKokkos::pre_force localTempFlag= %d\n", localTempFlag); this->solve_reactions( vflag, true ); } @@ -1412,7 +1412,7 @@ void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystems void FixRxKokkos::solve_reactions(const int vflag, const bool isPreForce) { - printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); + //printf("Inside FixRxKokkos::solve_reactions localTempFlag= %d isPreForce= %s\n", localTempFlag, isPreForce ? "True" : "false"); copymode = 1; @@ -1653,11 +1653,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); - printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, - getElapsedTime(timer_start, timer_stop), - getElapsedTime(timer_start, timer_localTemperature), - getElapsedTime(timer_localTemperature, timer_ODE), - getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps); + //printf("me= %d kokkos total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + // getElapsedTime(timer_start, timer_stop), + // getElapsedTime(timer_start, timer_localTemperature), + // getElapsedTime(timer_localTemperature, timer_ODE), + // getElapsedTime(timer_ODE, timer_stop), nlocal, TotalCounters.nFuncs, TotalCounters.nSteps); // Warn the user if a failure was detected in the ODE solver. if (TotalCounters.nFails > 0){ @@ -1992,7 +1992,7 @@ void FixRxKokkos::computeLocalTemperature() nlocal = atom->nlocal; const int nghost = atom->nghost; - printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); + //printf("Inside FixRxKokkos::computeLocalTemperature: %d %d %d %d %d %d %d\n", WT_FLAG, LOCAL_TEMP_FLAG, NEWTON_PAIR, (int)lmp->kokkos->neighflag, NEIGHFLAG, nlocal, nghost); // Pull from pairDPDE. The pairDPDEKK objects are protected so recreate here for now. //pairDPDEKK->k_cutsq.template sync(); diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp index 8a8195da19..a8939e27f2 100644 --- a/src/USER-DPD/fix_rx.cpp +++ b/src/USER-DPD/fix_rx.cpp @@ -220,7 +220,7 @@ FixRX::FixRX(LAMMPS *lmp, int narg, char **arg) : FixRX::~FixRX() { - printf("Inside FixRX::~FixRX copymode= %d\n", copymode); + //printf("Inside FixRX::~FixRX copymode= %d\n", copymode); if (copymode) return; // De-Allocate memory to prevent memory leak @@ -756,8 +756,8 @@ void FixRX::pre_force(int vflag) memory->create( diagnosticCounterPerODE[FuncSum], nlocal, "FixRX::diagnosticCounterPerODE"); } - #pragma omp parallel \ - reduction(+: nSteps, nIters, nFuncs, nFails ) + //#pragma omp parallel \ + // reduction(+: nSteps, nIters, nFuncs, nFails ) { double *rwork = new double[8*nspecies]; @@ -767,7 +767,7 @@ void FixRX::pre_force(int vflag) int ode_counter[4] = { 0 }; - #pragma omp for schedule(runtime) + //#pragma omp for schedule(runtime) for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) @@ -810,11 +810,11 @@ void FixRX::pre_force(int vflag) double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); - printf("me= %d total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, - getElapsedTime(timer_start, timer_stop), - getElapsedTime(timer_start, timer_localTemperature), - getElapsedTime(timer_localTemperature, timer_ODE), - getElapsedTime(timer_ODE, timer_stop), nlocal, nFuncs, nSteps); + //printf("me= %d total= %g temp= %g ode= %g comm= %g nlocal= %d nfc= %d %d\n", comm->me, + // getElapsedTime(timer_start, timer_stop), + // getElapsedTime(timer_start, timer_localTemperature), + // getElapsedTime(timer_localTemperature, timer_ODE), + // getElapsedTime(timer_ODE, timer_stop), nlocal, nFuncs, nSteps); // Warn the user if a failure was detected in the ODE solver. if (nFails > 0){ From 0a751c59012ec2ef97d5d5313512983ef77f2c0f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 22 Feb 2017 11:52:20 -0500 Subject: [PATCH 123/439] KOKKOS: fix a compile-time error caused by merge of patch 21Feb17 Remove the unused PairHybridOverlayKokkos::modify_requests() method The patch removed the parent PairHybridOverlay::modify_requests() --- src/KOKKOS/pair_hybrid_overlay_kokkos.cpp | 35 ----------------------- src/KOKKOS/pair_hybrid_overlay_kokkos.h | 3 -- 2 files changed, 38 deletions(-) diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp index 79d9c63221..aa5d895155 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.cpp @@ -105,38 +105,3 @@ void PairHybridOverlayKokkos::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } - -/* ---------------------------------------------------------------------- - combine sub-style neigh list requests and create new ones if needed -------------------------------------------------------------------------- */ - -void PairHybridOverlayKokkos::modify_requests() -{ - int i,j; - NeighRequest *irq,*jrq; - - // loop over pair requests only - // if a previous list is same kind with same skip attributes - // then make this one a copy list of that one - // works whether both lists are no-skip or yes-skip - // will not point a list at a copy list, but at copy list's parent - - for (i = 0; i < neighbor->nrequest; i++) { - if (!neighbor->requests[i]->pair) continue; - - irq = neighbor->requests[i]; - for (j = 0; j < i; j++) { - if (!neighbor->requests[j]->pair) continue; - jrq = neighbor->requests[j]; - if (irq->same_kind(jrq) && irq->same_skip(jrq)) { - irq->copy = 1; - irq->otherlist = j; - break; - } - } - } - - // perform same operations on skip lists as pair style = hybrid - - PairHybrid::modify_requests(); -} diff --git a/src/KOKKOS/pair_hybrid_overlay_kokkos.h b/src/KOKKOS/pair_hybrid_overlay_kokkos.h index 2e4899a1f3..6bec57c453 100644 --- a/src/KOKKOS/pair_hybrid_overlay_kokkos.h +++ b/src/KOKKOS/pair_hybrid_overlay_kokkos.h @@ -29,9 +29,6 @@ class PairHybridOverlayKokkos : public PairHybridKokkos { PairHybridOverlayKokkos(class LAMMPS *); virtual ~PairHybridOverlayKokkos() {} void coeff(int, char **); - - private: - void modify_requests(); }; } From 2db66e49b444c829a27e7a874d0fba49faf0387b Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 30 Dec 2016 12:16:54 -0500 Subject: [PATCH 124/439] USER-DPD: make pair_dpd_fdt* check more generically for use of fix_shardlow Allows easier experimentation of alternative shardlow implementations. --- src/USER-DPD/pair_dpd_fdt.cpp | 2 +- src/USER-DPD/pair_dpd_fdt_energy.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index e7e9febd82..90aa4f1eaf 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -325,7 +325,7 @@ void PairDPDfdt::init_style() splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0){ + if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ splitFDT_flag = true; } } diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 9d08393b9d..ad6310a283 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -414,7 +414,7 @@ void PairDPDfdtEnergy::init_style() splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0){ + if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ splitFDT_flag = true; } From 0512e7886067fbed5d9178654ffe74b16020e258 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 30 Dec 2016 14:42:21 -0500 Subject: [PATCH 125/439] USER-DPD: new neighbor list code for SSA that gives neighbors to ghosts. This simplifies the processing of the neighbor list in fix_shardlow. NOTE: pair evaluation order changes, causing numerical differences! --- src/USER-DPD/fix_shardlow.cpp | 18 ++- src/USER-DPD/nbin_ssa.cpp | 27 ++-- src/USER-DPD/nbin_ssa.h | 2 +- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 153 ++++++++---------- src/USER-DPD/npair_half_bin_newton_ssa.h | 2 +- src/USER-DPD/npair_halffull_newton_ssa.cpp | 4 + .../nstencil_half_bin_2d_newton_ssa.cpp | 12 +- .../nstencil_half_bin_2d_newton_ssa.h | 2 +- .../nstencil_half_bin_3d_newton_ssa.cpp | 18 ++- .../nstencil_half_bin_3d_newton_ssa.h | 2 +- src/USER-DPD/nstencil_ssa.h | 2 +- 11 files changed, 129 insertions(+), 113 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index bf8959fa9f..56597697f7 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -148,6 +148,7 @@ void FixShardlow::init() int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->ghost= 1; neighbor->requests[irequest]->ssa = 1; } @@ -498,7 +499,7 @@ void FixShardlow::ssa_update_dpde( void FixShardlow::initial_integrate(int vflag) { - int i,ii,inum; + int i,ii,inum,anum; int *ilist; int nlocal = atom->nlocal; @@ -531,10 +532,12 @@ void FixShardlow::initial_integrate(int vflag) v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); inum = list->inum; + anum = inum + list->gnum; ilist = list->ilist; dtsqrt = sqrt(update->dt); + ii = 0; //Loop over all 14 directions (8 stages) for (airnum = 1; airnum <=8; airnum++){ @@ -549,15 +552,16 @@ void FixShardlow::initial_integrate(int vflag) } } - // Loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { + // process neighbors in this AIR + while (ii < anum) { i = ilist[ii]; - int start = (airnum < 2) ? 0 : list->ndxAIR_ssa[i][airnum - 2]; - int len = list->ndxAIR_ssa[i][airnum - 1] - start; + if (atom->ssaAIR[i] > airnum) break; /* done with curent AIR */ + int len = list->numneigh[i]; if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][start]), len); + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); } + ii++; } // Communicate the ghost deltas to the atom owners diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 73da5e0df3..c2d780bac6 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -33,14 +33,13 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) bins_ssa = NULL; maxhead_ssa = 0; binhead_ssa = NULL; - gbinhead_ssa = NULL; + for (int i = 0; i < 9; i++) gairhead_ssa[i] = -1; } NBinSSA::~NBinSSA() { memory->destroy(bins_ssa); memory->destroy(binhead_ssa); - memory->destroy(gbinhead_ssa); } /* ---------------------------------------------------------------------- @@ -62,8 +61,11 @@ void NBinSSA::bin_atoms() last_bin = update->ntimestep; + for (i = 0; i < 9; i++) { + gairhead_ssa[i] = -1; + } + for (i = 0; i < mbins; i++) { - gbinhead_ssa[i] = -1; binhead_ssa[i] = -1; } @@ -73,19 +75,19 @@ void NBinSSA::bin_atoms() int bitmask = group->bitmask[includegroup]; int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { - if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR + ibin = ssaAIR[i]; + if (ibin < 2) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { - ibin = coord2bin(x[i]); - bins_ssa[i] = gbinhead_ssa[ibin]; - gbinhead_ssa[ibin] = i; + bins_ssa[i] = gairhead_ssa[ibin]; + gairhead_ssa[ibin] = i; } } } else { for (i = nall-1; i >= nlocal; i--) { - if (ssaAIR[i] < 2) continue; // skip ghost atoms not in AIR - ibin = coord2bin(x[i]); - bins_ssa[i] = gbinhead_ssa[ibin]; - gbinhead_ssa[ibin] = i; + ibin = ssaAIR[i]; + if (ibin < 2) continue; // skip ghost atoms not in AIR + bins_ssa[i] = gairhead_ssa[ibin]; + gairhead_ssa[ibin] = i; } } for (i = nlocal-1; i >= 0; i--) { @@ -103,10 +105,8 @@ void NBinSSA::bin_atoms_setup(int nall) if (mbins > maxhead_ssa) { maxhead_ssa = mbins; - memory->destroy(gbinhead_ssa); memory->destroy(binhead_ssa); memory->create(binhead_ssa,maxhead_ssa,"binhead_ssa"); - memory->create(gbinhead_ssa,maxhead_ssa,"gbinhead_ssa"); } if (nall > maxbin_ssa) { @@ -125,7 +125,6 @@ bigint NBinSSA::memory_usage() if (maxbin_ssa) bytes += memory->usage(bins_ssa,maxbin_ssa); if (maxhead_ssa) { bytes += memory->usage(binhead_ssa,maxhead_ssa); - bytes += memory->usage(gbinhead_ssa,maxhead_ssa); } return bytes; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index f0699b3a7a..5a2562d305 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -32,7 +32,7 @@ class NBinSSA : public NBinStandard { int *bins_ssa; // index of next atom in each bin int maxbin_ssa; // size of bins_ssa array int *binhead_ssa; // index of 1st local atom in each bin - int *gbinhead_ssa; // index of 1st ghost atom in each bin + int gairhead_ssa[9]; // index of 1st ghost atom in each AIR int maxhead_ssa; // size of binhead_ssa and gbinhead_ssa arrays NBinSSA(class LAMMPS *); diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index fd67b66e9b..4c9dc95308 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -32,12 +32,6 @@ using namespace LAMMPS_NS; -// allocate space for static class variable -// prototype for non-class function - -static int *ssaAIRptr; -static int cmp_ssaAIR(const void *, const void *); - /* ---------------------------------------------------------------------- */ NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp) {} @@ -64,9 +58,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) tagint **special = atom->special; int **nspecial = atom->nspecial; int nlocal = atom->nlocal; - int nall = nlocal + atom->nghost; if (includegroup) nlocal = atom->nfirst; - int *ssaAIR = atom->ssaAIR; int *molindex = atom->molindex; int *molatom = atom->molatom; @@ -89,16 +81,18 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object"); int *bins_ssa = nb_ssa->bins_ssa; int *binhead_ssa = nb_ssa->binhead_ssa; - int *gbinhead_ssa = nb_ssa->gbinhead_ssa; + int *gairhead_ssa = &(nb_ssa->gairhead_ssa[0]); int inum = 0; + int gnum = 0; + int xbin,ybin,zbin,xbin2,ybin2,zbin2; + int **stencilxyz = ns_ssa->stencilxyz; ipage->reset(); // loop over owned atoms, storing half of the neighbors for (i = 0; i < nlocal; i++) { - int AIRct[8] = { 0 }; n = 0; neighptr = ipage->vget(); @@ -175,51 +169,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } } - AIRct[0] = n; - - // loop over AIR ghost atoms in all bins in "full" stencil - // Note: the non-AIR ghost atoms have already been filtered out - // That is a significant time savings because of the "full" stencil - // Note2: only non-pure locals can have ghosts as neighbors - - if (ssaAIR[i] == 1) for (k = 0; k < nstencil_full; k++) { - for (j = gbinhead_ssa[ibin+stencil[k]]; j >= 0; - j = bins_ssa[j]) { - - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) { - neighptr[n++] = j; - ++(AIRct[ssaAIR[j] - 1]); - } else if (domain->minimum_image_check(delx,dely,delz)) { - neighptr[n++] = j; - ++(AIRct[ssaAIR[j] - 1]); - } else if (which > 0) { - neighptr[n++] = j ^ (which << SBBITS); - ++(AIRct[ssaAIR[j] - 1]); - } - } else { - neighptr[n++] = j; - ++(AIRct[ssaAIR[j] - 1]); - } - } - } - } ilist[inum++] = i; firstneigh[i] = neighptr; @@ -227,34 +176,74 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); - - // sort the ghosts in the neighbor list by their ssaAIR number - - ssaAIRptr = atom->ssaAIR; - qsort(&(neighptr[AIRct[0]]), n - AIRct[0], sizeof(int), cmp_ssaAIR); - - // do a prefix sum on the counts to turn them into indexes - - list->ndxAIR_ssa[i][0] = AIRct[0]; - for (int ndx = 1; ndx < 8; ++ndx) { - list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1]; - } } list->inum = inum; + + // loop over AIR ghost atoms, storing their local neighbors + // since these are ghosts, must check if stencil bin is out of bounds + for (int airnum = 2; airnum <= 8; airnum++) { + for (i = gairhead_ssa[airnum]; i >= 0; i = bins_ssa[i]) { + n = 0; + neighptr = ipage->vget(); + + itype = type[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + if (moltemplate) { + imol = molindex[i]; + iatom = molatom[i]; + tagprev = tag[i] - iatom - 1; + } + + ibin = coord2bin(x[i],xbin,ybin,zbin); + + // loop over AIR ghost atoms in all bins in "full" stencil + // Note: the non-AIR ghost atoms have already been filtered out + for (k = 0; k < nstencil_full; k++) { + xbin2 = xbin + stencilxyz[k][0]; + ybin2 = ybin + stencilxyz[k][1]; + zbin2 = zbin + stencilxyz[k][2]; + // since we only care about ghost to local neighbors, these "bounds" could be inset + if (xbin2 < 0 || xbin2 >= mbinx || + ybin2 < 0 || ybin2 >= mbiny || + zbin2 < 0 || zbin2 >= mbinz) continue; + for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; j = bins_ssa[j]) { + + jtype = type[j]; + if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + if (rsq <= cutneighsq[itype][jtype]) { + if (molecular) { + if (!moltemplate) + which = find_special(special[i],nspecial[i],tag[j]); + else if (imol >= 0) + which = find_special(onemols[imol]->special[iatom], + onemols[imol]->nspecial[iatom], + tag[j]-tagprev); + else which = 0; + if (which == 0) neighptr[n++] = j; + else if (domain->minimum_image_check(delx,dely,delz)) + neighptr[n++] = j; + else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); + } else neighptr[n++] = j; + } + } + } + + if (n > 0) ilist[inum + (gnum++)] = i; + firstneigh[i] = neighptr; + numneigh[i] = n; + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); + } + } + list->gnum = gnum; } - -/* ---------------------------------------------------------------------- - comparison function invoked by qsort() - accesses static class member ssaAIRptr, set before call to qsort() -------------------------------------------------------------------------- */ - -static int cmp_ssaAIR(const void *iptr, const void *jptr) -{ - int i = NEIGHMASK & *((int *) iptr); - int j = NEIGHMASK & *((int *) jptr); - if (ssaAIRptr[i] < ssaAIRptr[j]) return -1; - if (ssaAIRptr[i] > ssaAIRptr[j]) return 1; - return 0; -} - diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index 13347b33b0..c9ccbc4bd9 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -15,7 +15,7 @@ NPairStyle(half/bin/newton/ssa, NPairHalfBinNewtonSSA, - NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA) + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST) #else diff --git a/src/USER-DPD/npair_halffull_newton_ssa.cpp b/src/USER-DPD/npair_halffull_newton_ssa.cpp index 2c9de3e50f..d0be1685b6 100644 --- a/src/USER-DPD/npair_halffull_newton_ssa.cpp +++ b/src/USER-DPD/npair_halffull_newton_ssa.cpp @@ -64,6 +64,10 @@ void NPairHalffullNewtonSSA::build(NeighList *list) int inum_full = list->listfull->inum; int inum = 0; + + error->one(FLERR,"NPairHalffullNewtonSSA not yet implemented for ghosts with neighbors."); + return; + ipage->reset(); // loop over parent full list diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index df379a109a..254339bffc 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -46,8 +46,12 @@ void NStencilHalfBin2dNewtonSSA::create() for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) if (j > 0 || (j == 0 && i > 0)) - if (bin_distance(i,j,0) < cutneighmaxsq) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; + } nstencil_half = pos; // record where normal half stencil ends @@ -56,8 +60,12 @@ void NStencilHalfBin2dNewtonSSA::create() for (j = -sy; j <= 0; j++) for (i = -sx; i <= sx; i++) { if (j == 0 && i > 0) continue; - if (bin_distance(i,j,0) < cutneighmaxsq) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; + } } nstencil = pos; // record where full stencil ends diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h index 30901bb3e2..1d5cc3f6b2 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.h @@ -15,7 +15,7 @@ NStencilStyle(half/bin/2d/newton/ssa, NStencilHalfBin2dNewtonSSA, - NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO) + NS_HALF | NS_BIN | NS_2D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST) #else diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 76c9931ab2..1e2c18c66a 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -47,8 +47,12 @@ void NStencilHalfBin3dNewtonSSA::create() for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) if (k > 0 || j > 0 || (j == 0 && i > 0)) - if (bin_distance(i,j,k) < cutneighmaxsq) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } nstencil_half = pos; // record where normal half stencil ends @@ -57,8 +61,12 @@ void NStencilHalfBin3dNewtonSSA::create() for (k = -sz; k < 0; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance(i,j,k) < cutneighmaxsq) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } // For k==0, make sure to skip already included bins @@ -66,8 +74,12 @@ void NStencilHalfBin3dNewtonSSA::create() for (j = -sy; j <= 0; j++) for (i = -sx; i <= sx; i++) { if (j == 0 && i > 0) continue; - if (bin_distance(i,j,k) < cutneighmaxsq) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } } nstencil = pos; // record where full stencil ends diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h index 7765b256d3..450a696e46 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.h @@ -15,7 +15,7 @@ NStencilStyle(half/bin/3d/newton/ssa, NStencilHalfBin3dNewtonSSA, - NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO) + NS_HALF | NS_BIN | NS_3D | NS_NEWTON | NS_SSA | NS_ORTHO | NS_GHOST) #else diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index 9fcd19ee26..e6dfce60f4 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -20,7 +20,7 @@ namespace LAMMPS_NS { class NStencilSSA : public NStencil { public: - NStencilSSA(class LAMMPS *lmp) : NStencil(lmp) { } + NStencilSSA(class LAMMPS *lmp) : NStencil(lmp) { xyzflag = 1; } ~NStencilSSA() {} virtual void create() = 0; From 638448676404468bda5253124d27ccf3c13a043e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 26 Jan 2017 13:12:28 -0500 Subject: [PATCH 126/439] USER-DPD: Copy inline coord2bin() functions from nbin_kokkos into nbin_ssa --- src/USER-DPD/nbin_ssa.cpp | 5 ++- src/USER-DPD/nbin_ssa.h | 72 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 76 insertions(+), 1 deletion(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index c2d780bac6..82cf6e7cac 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -61,6 +61,9 @@ void NBinSSA::bin_atoms() last_bin = update->ntimestep; + bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; + bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; + for (i = 0; i < 9; i++) { gairhead_ssa[i] = -1; } @@ -91,7 +94,7 @@ void NBinSSA::bin_atoms() } } for (i = nlocal-1; i >= 0; i--) { - ibin = coord2bin(x[i]); + ibin = coord2bin(x[i][0], x[i][1], x[i][2]); bins_ssa[i] = binhead_ssa[ibin]; binhead_ssa[ibin] = i; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 5a2562d305..c39d7c7bce 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -42,6 +42,78 @@ class NBinSSA : public NBinStandard { void bin_atoms(); bigint memory_usage(); + + inline + int coord2bin(const double & x,const double & y,const double & z) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + inline + int coord2bin(const double & x,const double & y,const double & z, int* i) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + i[0] = ix - mbinxlo; + i[1] = iy - mbinylo; + i[2] = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + private: + double bboxlo_[3],bboxhi_[3]; + }; } From ff2786c86c4c3c1e103fefeccd0bdaeee826a4d4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 26 Jan 2017 14:28:54 -0500 Subject: [PATCH 127/439] USER-DPD: Make another version of coord2bin() for nbin_ssa --- src/USER-DPD/nbin_ssa.h | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index c39d7c7bce..75766ebcd2 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -111,6 +111,42 @@ class NBinSSA : public NBinStandard { return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); } + inline + int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + ixo = ix - mbinxlo; + iyo = iy - mbinylo; + izo = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + private: double bboxlo_[3],bboxhi_[3]; From e42678ed517d8bc95f16da08329a2ae63bffe7bb Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 26 Jan 2017 16:20:12 -0500 Subject: [PATCH 128/439] USER-DPD: track & use the extent of the local atoms in the bins --- src/USER-DPD/nbin_ssa.cpp | 73 ++++++++++++++-------- src/USER-DPD/nbin_ssa.h | 16 +++-- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 49 ++++++++++----- src/neigh_list.h | 1 + 4 files changed, 93 insertions(+), 46 deletions(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 82cf6e7cac..321baf771a 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -30,22 +30,24 @@ using namespace LAMMPS_NS; NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) { maxbin_ssa = 0; - bins_ssa = NULL; - maxhead_ssa = 0; - binhead_ssa = NULL; - for (int i = 0; i < 9; i++) gairhead_ssa[i] = -1; + binlist_ssa = NULL; + binct_ssa = NULL; + for (int i = 0; i < 9; i++) { + gairhead_ssa[i] = -1; + gairct_ssa[i] = 0; + } } NBinSSA::~NBinSSA() { - memory->destroy(bins_ssa); - memory->destroy(binhead_ssa); + memory->destroy(binlist_ssa); + memory->destroy(binct_ssa); } /* ---------------------------------------------------------------------- bin owned and ghost atoms for the Shardlow Splitting Algorithm (SSA) - local atoms are in distinct bins (binhead_ssa) from the ghosts - ghost atoms are in distinct bins (gbinhead_ssa) from the locals + local atoms are in distinct bins (binhead[]) from the ghosts + ghost atoms are "binned" in gairhead_ssa[] instead ghosts which are not in an Active Interaction Region (AIR) are skipped ------------------------------------------------------------------------- */ @@ -58,6 +60,7 @@ void NBinSSA::bin_atoms() double **x = atom->x; int *mask = atom->mask; int *ssaAIR = atom->ssaAIR; + int xbin,ybin,zbin; last_bin = update->ntimestep; @@ -66,10 +69,13 @@ void NBinSSA::bin_atoms() for (i = 0; i < 9; i++) { gairhead_ssa[i] = -1; + gairct_ssa[i] = 0; } for (i = 0; i < mbins; i++) { - binhead_ssa[i] = -1; + binhead[i] = -1; + binlist_ssa[i] = -1; + binct_ssa[i] = 0; } // bin in reverse order so linked list will be in forward order @@ -81,23 +87,34 @@ void NBinSSA::bin_atoms() ibin = ssaAIR[i]; if (ibin < 2) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { - bins_ssa[i] = gairhead_ssa[ibin]; + bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; + ++(gairct_ssa[ibin]); } } } else { for (i = nall-1; i >= nlocal; i--) { ibin = ssaAIR[i]; if (ibin < 2) continue; // skip ghost atoms not in AIR - bins_ssa[i] = gairhead_ssa[ibin]; + bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; + ++(gairct_ssa[ibin]); } } for (i = nlocal-1; i >= 0; i--) { - ibin = coord2bin(x[i][0], x[i][1], x[i][2]); - bins_ssa[i] = binhead_ssa[ibin]; - binhead_ssa[ibin] = i; + ibin = coord2bin(x[i][0], x[i][1], x[i][2], xbin, ybin, zbin); + // Find the bounding box of the local atoms in the bins + if (xbin < lbinxlo) lbinxlo = xbin; + if (xbin >= lbinxhi) lbinxhi = xbin + 1; + if (ybin < lbinylo) lbinylo = ybin; + if (ybin >= lbinyhi) lbinyhi = ybin + 1; + if (zbin < lbinzlo) lbinzlo = zbin; + if (zbin >= lbinzhi) lbinzhi = zbin + 1; + bins[i] = binhead[ibin]; + binhead[ibin] = i; + ++(binct_ssa[ibin]); } + } /* ---------------------------------------------------------------------- */ @@ -106,17 +123,21 @@ void NBinSSA::bin_atoms_setup(int nall) { NBinStandard::bin_atoms_setup(nall); // Setup the parent class's data too - if (mbins > maxhead_ssa) { - maxhead_ssa = mbins; - memory->destroy(binhead_ssa); - memory->create(binhead_ssa,maxhead_ssa,"binhead_ssa"); + if (mbins > maxbin_ssa) { + maxbin_ssa = mbins; + memory->destroy(binlist_ssa); + memory->destroy(binct_ssa); + memory->create(binlist_ssa,maxbin_ssa,"binlist_ssa"); + memory->create(binct_ssa,maxbin_ssa,"binct_ssa"); } - if (nall > maxbin_ssa) { - maxbin_ssa = nall; - memory->destroy(bins_ssa); - memory->create(bins_ssa,maxbin_ssa,"bins_ssa"); - } + // Clear the local bin extent bounding box. + lbinxlo = mbinx - 1; // Safe to = stencil->sx + 1 + lbinylo = mbiny - 1; // Safe to = stencil->sy + 1 + lbinzlo = mbinz - 1; // Safe to = stencil->sz + 1 + lbinxhi = 0; // Safe to = mbinx - stencil->sx - 1 + lbinyhi = 0; // Safe to = mbiny - stencil->sy - 1 + lbinzhi = 0; // Safe to = mbinz - stencil->sz - 1 } /* ---------------------------------------------------------------------- */ @@ -125,9 +146,9 @@ bigint NBinSSA::memory_usage() { bigint bytes = NBinStandard::memory_usage(); // Count the parent's usage too - if (maxbin_ssa) bytes += memory->usage(bins_ssa,maxbin_ssa); - if (maxhead_ssa) { - bytes += memory->usage(binhead_ssa,maxhead_ssa); + if (maxbin_ssa) { + bytes += memory->usage(binlist_ssa,maxbin_ssa); + bytes += memory->usage(binct_ssa,maxbin_ssa); } return bytes; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 75766ebcd2..48694370b9 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -29,11 +29,19 @@ namespace LAMMPS_NS { class NBinSSA : public NBinStandard { public: - int *bins_ssa; // index of next atom in each bin - int maxbin_ssa; // size of bins_ssa array - int *binhead_ssa; // index of 1st local atom in each bin + int *binlist_ssa; // index in neighlist of 1st local atom in each bin + int *binct_ssa; // count of local atoms in each bin int gairhead_ssa[9]; // index of 1st ghost atom in each AIR - int maxhead_ssa; // size of binhead_ssa and gbinhead_ssa arrays + int gairct_ssa[9]; // count of ghost atoms in each AIR + int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays + + // Bounds of the local atoms in the binhead array + int lbinxlo; // lowest local bin x-dim coordinate + int lbinylo; // lowest local bin y-dim coordinate + int lbinzlo; // lowest local bin z-dim coordinate + int lbinxhi; // highest local bin x-dim coordinate + int lbinyhi; // highest local bin y-dim coordinate + int lbinzhi; // highest local bin z-dim coordinate NBinSSA(class LAMMPS *); ~NBinSSA(); diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 4c9dc95308..f0860cba4b 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -79,20 +79,32 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) NBinSSA *nb_ssa = dynamic_cast(nb); if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object"); - int *bins_ssa = nb_ssa->bins_ssa; - int *binhead_ssa = nb_ssa->binhead_ssa; + int *bins = nb_ssa->bins; + int *binhead = nb_ssa->binhead; + int *binlist_ssa = nb_ssa->binlist_ssa; + int *binct_ssa = nb_ssa->binct_ssa; int *gairhead_ssa = &(nb_ssa->gairhead_ssa[0]); int inum = 0; int gnum = 0; int xbin,ybin,zbin,xbin2,ybin2,zbin2; int **stencilxyz = ns_ssa->stencilxyz; + int lbinxlo = nb_ssa->lbinxlo; + int lbinxhi = nb_ssa->lbinxhi; + int lbinylo = nb_ssa->lbinylo; + int lbinyhi = nb_ssa->lbinyhi; + int lbinzlo = nb_ssa->lbinzlo; + int lbinzhi = nb_ssa->lbinzhi; ipage->reset(); - // loop over owned atoms, storing half of the neighbors - - for (i = 0; i < nlocal; i++) { + // loop over bins with local atoms, storing half of the neighbors + for (zbin = lbinzlo; zbin < lbinzhi; zbin++) { + for (ybin = lbinylo; ybin < lbinyhi; ybin++) { + for (xbin = lbinxlo; xbin < lbinxhi; xbin++) { + ibin = zbin*mbiny*mbinx + ybin*mbinx + xbin; + binlist_ssa[ibin] = inum; // record where ibin starts in ilist + for (i = binhead[ibin]; i >= 0; i = bins[i]) { n = 0; neighptr = ipage->vget(); @@ -109,7 +121,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over rest of local atoms in i's bin // just store them, since j is beyond i in linked list - for (j = bins_ssa[i]; j >= 0; j = bins_ssa[j]) { + for (j = bins[i]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; @@ -136,13 +148,11 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } - ibin = coord2bin(x[i]); - // loop over all local atoms in other bins in "half" stencil for (k = 0; k < nstencil_half; k++) { - for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; - j = bins_ssa[j]) { + for (j = binhead[ibin+stencil[k]]; j >= 0; + j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; @@ -177,13 +187,20 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } + // verify count of atoms in ibin + if (binct_ssa[ibin] != (inum - binlist_ssa[ibin])) + error->one(FLERR,"binct_ssa didn't agree with lenght in ilist"); + } + } + } list->inum = inum; // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds for (int airnum = 2; airnum <= 8; airnum++) { - for (i = gairhead_ssa[airnum]; i >= 0; i = bins_ssa[i]) { + list->AIRct_ssa[airnum - 1] = nb_ssa->gairct_ssa[airnum]; + for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) { n = 0; neighptr = ipage->vget(); @@ -205,11 +222,11 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) xbin2 = xbin + stencilxyz[k][0]; ybin2 = ybin + stencilxyz[k][1]; zbin2 = zbin + stencilxyz[k][2]; - // since we only care about ghost to local neighbors, these "bounds" could be inset - if (xbin2 < 0 || xbin2 >= mbinx || - ybin2 < 0 || ybin2 >= mbiny || - zbin2 < 0 || zbin2 >= mbinz) continue; - for (j = binhead_ssa[ibin+stencil[k]]; j >= 0; j = bins_ssa[j]) { + // Skip it if this bin is outside the extent of local bins + if (xbin2 < lbinxlo || xbin2 >= lbinxhi || + ybin2 < lbinylo || ybin2 >= lbinyhi || + zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; + for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; diff --git a/src/neigh_list.h b/src/neigh_list.h index 9a77a0311d..7649245e99 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -80,6 +80,7 @@ class NeighList : protected Pointers { // USER-DPD package and Shardlow Splitting Algorithm (SSA) support + int AIRct_ssa[8]; // count of how many atoms in each AIR uint16_t (*ndxAIR_ssa)[8]; // for each atom, last neighbor index of each AIR // methods From e9d46f4e7acb79d57c982f59cbcd335e96beb10e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 12:31:13 -0500 Subject: [PATCH 129/439] USER-DPD: Correct an error message typo. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index f0860cba4b..b9306ee3b1 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -189,7 +189,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } // verify count of atoms in ibin if (binct_ssa[ibin] != (inum - binlist_ssa[ibin])) - error->one(FLERR,"binct_ssa didn't agree with lenght in ilist"); + error->one(FLERR,"binct_ssa didn't agree with length in ilist"); } } } From fb279a87f5eac44e02319e4464a05fa62aa87794 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 13:24:46 -0500 Subject: [PATCH 130/439] USER-DPD: properly compute AIRct_ssa values, and use them in fix_shardlow. Eliminates last use of per-atom ssaAIR values within initial_integrate() --- src/USER-DPD/fix_shardlow.cpp | 36 ++++++++++++++-------- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 8 +++-- 2 files changed, 29 insertions(+), 15 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 56597697f7..9253d17317 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -538,24 +538,34 @@ void FixShardlow::initial_integrate(int vflag) dtsqrt = sqrt(update->dt); ii = 0; - //Loop over all 14 directions (8 stages) - for (airnum = 1; airnum <=8; airnum++){ + // process neighbors in the local AIR + while (ii < inum) { + i = ilist[ii]; + int len = list->numneigh[i]; + if (len > 0) { + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); + } + ii++; + } - if (airnum > 1) { - // Communicate the updated velocities to all nodes - comm->forward_comm_fix(this); + ii = inum; + //Loop over all 13 outward directions (7 stages) + for (airnum = 1; airnum <=7; airnum++){ + int ct = list->AIRct_ssa[airnum]; - if(useDPDE){ - // Zero out the ghosts' uCond & uMech to be used as delta accumulators - memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); - memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); - } + // Communicate the updated velocities to all nodes + comm->forward_comm_fix(this); + + if(useDPDE){ + // Zero out the ghosts' uCond & uMech to be used as delta accumulators + memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); + memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); } // process neighbors in this AIR - while (ii < anum) { + while (ct-- > 0) { i = ilist[ii]; - if (atom->ssaAIR[i] > airnum) break; /* done with curent AIR */ int len = list->numneigh[i]; if (len > 0) { if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); @@ -565,7 +575,7 @@ void FixShardlow::initial_integrate(int vflag) } // Communicate the ghost deltas to the atom owners - if (airnum > 1) comm->reverse_comm_fix(this); + comm->reverse_comm_fix(this); } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index b9306ee3b1..cc107a55c4 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -199,7 +199,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds for (int airnum = 2; airnum <= 8; airnum++) { - list->AIRct_ssa[airnum - 1] = nb_ssa->gairct_ssa[airnum]; + int locAIRct = 0; for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) { n = 0; neighptr = ipage->vget(); @@ -254,13 +254,17 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } - if (n > 0) ilist[inum + (gnum++)] = i; + if (n > 0) { + ilist[inum + (gnum++)] = i; + ++locAIRct; + } firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); } + list->AIRct_ssa[airnum - 1] = locAIRct; } list->gnum = gnum; } From 3dddeef365cfcab63e909d8388cc0f674419f6cd Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 14:02:56 -0500 Subject: [PATCH 131/439] USER-DPD: remove unneeded gairct_ssa[] & anum vars, and some > 0 guards --- src/USER-DPD/fix_shardlow.cpp | 15 +++++---------- src/USER-DPD/nbin_ssa.cpp | 4 ---- src/USER-DPD/nbin_ssa.h | 1 - src/USER-DPD/npair_half_bin_newton_ssa.cpp | 9 ++++----- 4 files changed, 9 insertions(+), 20 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 9253d17317..4fa323a9d8 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -499,7 +499,7 @@ void FixShardlow::ssa_update_dpde( void FixShardlow::initial_integrate(int vflag) { - int i,ii,inum,anum; + int i,ii,inum; int *ilist; int nlocal = atom->nlocal; @@ -532,7 +532,6 @@ void FixShardlow::initial_integrate(int vflag) v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); inum = list->inum; - anum = inum + list->gnum; ilist = list->ilist; dtsqrt = sqrt(update->dt); @@ -542,10 +541,8 @@ void FixShardlow::initial_integrate(int vflag) while (ii < inum) { i = ilist[ii]; int len = list->numneigh[i]; - if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); - } + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); ii++; } @@ -567,10 +564,8 @@ void FixShardlow::initial_integrate(int vflag) while (ct-- > 0) { i = ilist[ii]; int len = list->numneigh[i]; - if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); - } + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); ii++; } diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 321baf771a..7ea2117300 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -34,7 +34,6 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) binct_ssa = NULL; for (int i = 0; i < 9; i++) { gairhead_ssa[i] = -1; - gairct_ssa[i] = 0; } } @@ -69,7 +68,6 @@ void NBinSSA::bin_atoms() for (i = 0; i < 9; i++) { gairhead_ssa[i] = -1; - gairct_ssa[i] = 0; } for (i = 0; i < mbins; i++) { @@ -89,7 +87,6 @@ void NBinSSA::bin_atoms() if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; - ++(gairct_ssa[ibin]); } } } else { @@ -98,7 +95,6 @@ void NBinSSA::bin_atoms() if (ibin < 2) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; - ++(gairct_ssa[ibin]); } } for (i = nlocal-1; i >= 0; i--) { diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 48694370b9..4ec376200c 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -32,7 +32,6 @@ class NBinSSA : public NBinStandard { int *binlist_ssa; // index in neighlist of 1st local atom in each bin int *binct_ssa; // count of local atoms in each bin int gairhead_ssa[9]; // index of 1st ghost atom in each AIR - int gairct_ssa[9]; // count of ghost atoms in each AIR int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays // Bounds of the local atoms in the binhead array diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index cc107a55c4..ccc41d1fc4 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -180,21 +180,20 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } } - ilist[inum++] = i; + if (n > 0) { + ilist[inum++] = i; + } firstneigh[i] = neighptr; numneigh[i] = n; ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); } - // verify count of atoms in ibin - if (binct_ssa[ibin] != (inum - binlist_ssa[ibin])) - error->one(FLERR,"binct_ssa didn't agree with length in ilist"); } } } - list->inum = inum; + list->AIRct_ssa[0] = list->inum = inum; // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds From f73c9a43aba9b5ff0837360ea7c3d4925906e5f6 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 16:45:15 -0500 Subject: [PATCH 132/439] USER-DPD: remove broken code for building SSA half neighbor list from full --- src/USER-DPD/npair_halffull_newton_ssa.cpp | 136 --------------------- src/USER-DPD/npair_halffull_newton_ssa.h | 44 ------- 2 files changed, 180 deletions(-) delete mode 100644 src/USER-DPD/npair_halffull_newton_ssa.cpp delete mode 100644 src/USER-DPD/npair_halffull_newton_ssa.h diff --git a/src/USER-DPD/npair_halffull_newton_ssa.cpp b/src/USER-DPD/npair_halffull_newton_ssa.cpp deleted file mode 100644 index d0be1685b6..0000000000 --- a/src/USER-DPD/npair_halffull_newton_ssa.cpp +++ /dev/null @@ -1,136 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: - James Larentzos and Timothy I. Mattox (Engility Corporation) -------------------------------------------------------------------------- */ - -#include "npair_halffull_newton_ssa.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "atom.h" -#include "atom_vec.h" -#include "molecule.h" -#include "domain.h" -#include "my_page.h" -#include "error.h" - -using namespace LAMMPS_NS; - -// allocate space for static class variable -// prototype for non-class function - -static int *ssaAIRptr; -static int cmp_ssaAIR(const void *, const void *); - -/* ---------------------------------------------------------------------- */ - -NPairHalffullNewtonSSA::NPairHalffullNewtonSSA(LAMMPS *lmp) : NPair(lmp) {} - -/* ---------------------------------------------------------------------- - build half list from full list for use by Shardlow Spliting Algorithm - pair stored once if i,j are both owned and i < j - if j is ghost, only store if j coords are "above and to the right" of i - works if full list is a skip list -------------------------------------------------------------------------- */ - -void NPairHalffullNewtonSSA::build(NeighList *list) -{ - int i,j,ii,jj,n,jnum,joriginal; - int *neighptr,*jlist; - - int nlocal = atom->nlocal; - int *ssaAIR = atom->ssaAIR; - - int *ilist = list->ilist; - int *numneigh = list->numneigh; - int **firstneigh = list->firstneigh; - MyPage *ipage = list->ipage; - - int *ilist_full = list->listfull->ilist; - int *numneigh_full = list->listfull->numneigh; - int **firstneigh_full = list->listfull->firstneigh; - int inum_full = list->listfull->inum; - - int inum = 0; - - error->one(FLERR,"NPairHalffullNewtonSSA not yet implemented for ghosts with neighbors."); - return; - - ipage->reset(); - - // loop over parent full list - - for (ii = 0; ii < inum_full; ii++) { - int AIRct[8] = { 0 }; - n = 0; - neighptr = ipage->vget(); - - i = ilist_full[ii]; - - // loop over full neighbor list - - jlist = firstneigh_full[i]; - jnum = numneigh_full[i]; - - for (jj = 0; jj < jnum; jj++) { - joriginal = jlist[jj]; - j = joriginal & NEIGHMASK; - if (j < nlocal) { - if (i > j) continue; - ++(AIRct[0]); - } else { - if (ssaAIR[j] < 2) continue; // skip ghost atoms not in AIR - ++(AIRct[ssaAIR[j] - 1]); - } - neighptr[n++] = joriginal; - } - - ilist[inum++] = i; - firstneigh[i] = neighptr; - numneigh[i] = n; - ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); - - // sort the locals+ghosts in the neighbor list by their ssaAIR number - - ssaAIRptr = atom->ssaAIR; - qsort(&(neighptr[0]), n, sizeof(int), cmp_ssaAIR); - - // do a prefix sum on the counts to turn them into indexes - - list->ndxAIR_ssa[i][0] = AIRct[0]; - for (int ndx = 1; ndx < 8; ++ndx) { - list->ndxAIR_ssa[i][ndx] = AIRct[ndx] + list->ndxAIR_ssa[i][ndx - 1]; - } - } - - list->inum = inum; -} - -/* ---------------------------------------------------------------------- - comparison function invoked by qsort() - accesses static class member ssaAIRptr, set before call to qsort() -------------------------------------------------------------------------- */ - -static int cmp_ssaAIR(const void *iptr, const void *jptr) -{ - int i = NEIGHMASK & *((int *) iptr); - int j = NEIGHMASK & *((int *) jptr); - if (ssaAIRptr[i] < ssaAIRptr[j]) return -1; - if (ssaAIRptr[i] > ssaAIRptr[j]) return 1; - return 0; -} - diff --git a/src/USER-DPD/npair_halffull_newton_ssa.h b/src/USER-DPD/npair_halffull_newton_ssa.h deleted file mode 100644 index 03903815b1..0000000000 --- a/src/USER-DPD/npair_halffull_newton_ssa.h +++ /dev/null @@ -1,44 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef NPAIR_CLASS - -NPairStyle(halffull/newton/ssa, - NPairHalffullNewtonSSA, - NP_HALF_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_NEWTON | - NP_ORTHO | NP_TRI | NP_SSA) - -#else - -#ifndef LMP_NPAIR_HALFFULL_NEWTON_SSA_H -#define LMP_NPAIR_HALFFULL_NEWTON_SSA_H - -#include "npair.h" - -namespace LAMMPS_NS { - -class NPairHalffullNewtonSSA : public NPair { - public: - NPairHalffullNewtonSSA(class LAMMPS *); - ~NPairHalffullNewtonSSA() {} - void build(class NeighList *); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -*/ From 641bb4bb16c8f852af189ba1e71cd7b035e0c8e2 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 27 Jan 2017 16:47:19 -0500 Subject: [PATCH 133/439] USER-DPD: remove use of ssaAIR[], move coord2ssaAIR() to nbin_ssa.cpp Saves an int per atom and ghost, also simplifies and reduces code size. --- src/USER-DPD/fix_shardlow.cpp | 116 ---------------------------------- src/USER-DPD/fix_shardlow.h | 13 ---- src/USER-DPD/nbin_ssa.cpp | 40 +++++++++++- src/USER-DPD/nbin_ssa.h | 1 + 4 files changed, 38 insertions(+), 132 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 4fa323a9d8..05bf1602f9 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -109,26 +109,12 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) : if(pairDPD == NULL && pairDPDE == NULL) error->all(FLERR,"Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow"); - // Setup the ssaAIR array - atom->ssaAIR = NULL; - grow_arrays(atom->nmax); - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); - - // Setup callbacks for maintaining atom->ssaAIR[] - atom->add_callback(0); // grow (aka exchange) - atom->add_callback(1); // restart - atom->add_callback(2); // border } /* ---------------------------------------------------------------------- */ FixShardlow::~FixShardlow() { - atom->delete_callback(id, 0); - atom->delete_callback(id, 1); - atom->delete_callback(id, 2); - - memory->destroy(atom->ssaAIR); } /* ---------------------------------------------------------------------- */ @@ -137,7 +123,6 @@ int FixShardlow::setmask() { int mask = 0; mask |= INITIAL_INTEGRATE; - mask |= PRE_EXCHANGE | MIN_PRE_EXCHANGE; return mask; } @@ -161,27 +146,6 @@ void FixShardlow::init_list(int id, NeighList *ptr) /* ---------------------------------------------------------------------- */ -void FixShardlow::pre_exchange() -{ - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); -} - -/* ---------------------------------------------------------------------- */ - -void FixShardlow::setup_pre_exchange() -{ - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); -} - -/* ---------------------------------------------------------------------- */ - -void FixShardlow::min_pre_exchange() -{ - memset(atom->ssaAIR, 0, sizeof(int)*atom->nlocal); -} - -/* ---------------------------------------------------------------------- */ - void FixShardlow::setup(int vflag) { bool fixShardlow = false; @@ -659,91 +623,11 @@ void FixShardlow::unpack_reverse_comm(int n, int *list, double *buf) } } -/* ---------------------------------------------------------------------- - convert atom coords into the ssa active interaction region number -------------------------------------------------------------------------- */ - -int FixShardlow::coord2ssaAIR(double *x) -{ - int ix, iy, iz; - - ix = iy = iz = 0; - if (x[2] < domain->sublo[2]) iz = -1; - if (x[2] >= domain->subhi[2]) iz = 1; - if (x[1] < domain->sublo[1]) iy = -1; - if (x[1] >= domain->subhi[1]) iy = 1; - if (x[0] < domain->sublo[0]) ix = -1; - if (x[0] >= domain->subhi[0]) ix = 1; - - if(iz < 0){ - return -1; - } else if(iz == 0){ - if( iy<0 ) return -1; // bottom left/middle/right - if( (iy==0) && (ix<0) ) return -1; // left atoms - if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms - if( (iy==0) && (ix>0) ) return 3; // Right atoms - if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms - if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms - } else { // iz > 0 - if((ix==0) && (iy==0)) return 5; // Back atoms - if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms - if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms - if((ix!=0) && (iy!=0)) return 8; // Back corner atoms - } - - return -2; -} - /* ---------------------------------------------------------------------- */ -void FixShardlow::grow_arrays(int nmax) -{ - memory->grow(atom->ssaAIR,nmax,"fix_shardlow:ssaAIR"); -} - -void FixShardlow::copy_arrays(int i, int j, int delflag) -{ - atom->ssaAIR[j] = atom->ssaAIR[i]; -} - -void FixShardlow::set_arrays(int i) -{ - atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */ -} - -int FixShardlow::pack_border(int n, int *list, double *buf) -{ - for (int i = 0; i < n; i++) { - int j = list[i]; - if (atom->ssaAIR[j] == 0) atom->ssaAIR[j] = 1; // not purely local anymore - } - return 0; -} - -int FixShardlow::unpack_border(int n, int first, double *buf) -{ - int i,last = first + n; - for (i = first; i < last; i++) { - atom->ssaAIR[i] = coord2ssaAIR(atom->x[i]); - } - return 0; -} - -int FixShardlow::unpack_exchange(int i, double *buf) -{ - atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */ - return 0; -} - -void FixShardlow::unpack_restart(int i, int nth) -{ - atom->ssaAIR[i] = 0; /* coord2ssaAIR(x[i]) */ -} - double FixShardlow::memory_usage() { double bytes = 0.0; - bytes += memory->usage(atom->ssaAIR,atom->nmax); bytes += sizeof(double)*3*atom->nghost; // v_t0[] return bytes; } diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 2ffb96ae7c..6fd438b8f0 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -35,18 +35,6 @@ class FixShardlow : public Fix { virtual void init_list(int, class NeighList *); virtual void setup(int); virtual void initial_integrate(int); - void setup_pre_exchange(); - void pre_exchange(); - void min_pre_exchange(); - - void grow_arrays(int); - void copy_arrays(int, int, int); - void set_arrays(int); - - int pack_border(int, int *, double *); - int unpack_border(int, int, double *); - int unpack_exchange(int, double *); - void unpack_restart(int, int); double memory_usage(); @@ -63,7 +51,6 @@ class FixShardlow : public Fix { private: double dtsqrt; // = sqrt(update->dt); - int coord2ssaAIR(double *); // map atom coord to an AIR number void ssa_update_dpd(int, int *, int); // Constant Temperature void ssa_update_dpde(int, int *, int); // Constant Energy diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 7ea2117300..25a2fb3b35 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -20,6 +20,7 @@ #include "atom.h" #include "update.h" #include "group.h" +#include "domain.h" #include "memory.h" #include "error.h" @@ -58,7 +59,6 @@ void NBinSSA::bin_atoms() if (includegroup) nlocal = atom->nfirst; double **x = atom->x; int *mask = atom->mask; - int *ssaAIR = atom->ssaAIR; int xbin,ybin,zbin; last_bin = update->ntimestep; @@ -82,7 +82,7 @@ void NBinSSA::bin_atoms() int bitmask = group->bitmask[includegroup]; int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { - ibin = ssaAIR[i]; + ibin = coord2ssaAIR(x[i]); if (ibin < 2) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; @@ -91,7 +91,7 @@ void NBinSSA::bin_atoms() } } else { for (i = nall-1; i >= nlocal; i--) { - ibin = ssaAIR[i]; + ibin = coord2ssaAIR(x[i]); if (ibin < 2) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; @@ -148,3 +148,37 @@ bigint NBinSSA::memory_usage() } return bytes; } + +/* ---------------------------------------------------------------------- + convert atom coords into the ssa active interaction region number +------------------------------------------------------------------------- */ +int NBinSSA::coord2ssaAIR(const double *x) +{ + int ix, iy, iz; + + ix = iy = iz = 0; + if (x[2] < domain->sublo[2]) iz = -1; + if (x[2] >= domain->subhi[2]) iz = 1; + if (x[1] < domain->sublo[1]) iy = -1; + if (x[1] >= domain->subhi[1]) iy = 1; + if (x[0] < domain->sublo[0]) ix = -1; + if (x[0] >= domain->subhi[0]) ix = 1; + + if(iz < 0){ + return -1; + } else if(iz == 0){ + if( iy<0 ) return -1; // bottom left/middle/right + if( (iy==0) && (ix<0) ) return -1; // left atoms + if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms + if( (iy==0) && (ix>0) ) return 3; // Right atoms + if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms + if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms + } else { // iz > 0 + if((ix==0) && (iy==0)) return 5; // Back atoms + if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms + if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms + if((ix!=0) && (iy!=0)) return 8; // Back corner atoms + } + + return -2; +} diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 4ec376200c..5db5a0fa41 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -155,6 +155,7 @@ class NBinSSA : public NBinStandard { } private: + int coord2ssaAIR(const double *); // map atom coord to an AIR number double bboxlo_[3],bboxhi_[3]; }; From ce2da5068b6e77c5a508e554ab824dc54328bd21 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 30 Jan 2017 13:01:28 -0500 Subject: [PATCH 134/439] USER-DPD: renumber AIRs back to 1-7 for ghosts, and just 0 for locals. This removes the the distinction between pure and impure locals. Pure and impure locals messed up the directionality of half neighbor lists, which turns out is crucial to the approach for SSA with kokkos. --- src/USER-DPD/nbin_ssa.cpp | 22 +++++++++++----------- src/USER-DPD/nbin_ssa.h | 2 +- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 4 ++-- 3 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 25a2fb3b35..7e603af714 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -33,7 +33,7 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) maxbin_ssa = 0; binlist_ssa = NULL; binct_ssa = NULL; - for (int i = 0; i < 9; i++) { + for (int i = 0; i < 8; i++) { gairhead_ssa[i] = -1; } } @@ -66,7 +66,7 @@ void NBinSSA::bin_atoms() bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; - for (i = 0; i < 9; i++) { + for (i = 0; i < 8; i++) { gairhead_ssa[i] = -1; } @@ -83,7 +83,7 @@ void NBinSSA::bin_atoms() int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { ibin = coord2ssaAIR(x[i]); - if (ibin < 2) continue; // skip ghost atoms not in AIR + if (ibin < 1) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; @@ -92,7 +92,7 @@ void NBinSSA::bin_atoms() } else { for (i = nall-1; i >= nlocal; i--) { ibin = coord2ssaAIR(x[i]); - if (ibin < 2) continue; // skip ghost atoms not in AIR + if (ibin < 1) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; } @@ -170,14 +170,14 @@ int NBinSSA::coord2ssaAIR(const double *x) if( iy<0 ) return -1; // bottom left/middle/right if( (iy==0) && (ix<0) ) return -1; // left atoms if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms - if( (iy==0) && (ix>0) ) return 3; // Right atoms - if( (iy>0) && (ix==0) ) return 2; // Top-middle atoms - if( (iy>0) && (ix!=0) ) return 4; // Top-right and top-left atoms + if( (iy==0) && (ix>0) ) return 2; // Right atoms + if( (iy>0) && (ix==0) ) return 1; // Top-middle atoms + if( (iy>0) && (ix!=0) ) return 3; // Top-right and top-left atoms } else { // iz > 0 - if((ix==0) && (iy==0)) return 5; // Back atoms - if((ix==0) && (iy!=0)) return 6; // Top-back and bottom-back atoms - if((ix!=0) && (iy==0)) return 7; // Left-back and right-back atoms - if((ix!=0) && (iy!=0)) return 8; // Back corner atoms + if((ix==0) && (iy==0)) return 4; // Back atoms + if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms + if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms + if((ix!=0) && (iy!=0)) return 7; // Back corner atoms } return -2; diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index 5db5a0fa41..f26f8c77f0 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -31,7 +31,7 @@ class NBinSSA : public NBinStandard { int *binlist_ssa; // index in neighlist of 1st local atom in each bin int *binct_ssa; // count of local atoms in each bin - int gairhead_ssa[9]; // index of 1st ghost atom in each AIR + int gairhead_ssa[8]; // index of 1st ghost atom in each AIR int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays // Bounds of the local atoms in the binhead array diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index ccc41d1fc4..f3b7094bd8 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -197,7 +197,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds - for (int airnum = 2; airnum <= 8; airnum++) { + for (int airnum = 1; airnum <= 7; airnum++) { int locAIRct = 0; for (i = gairhead_ssa[airnum]; i >= 0; i = bins[i]) { n = 0; @@ -263,7 +263,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (ipage->status()) error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); } - list->AIRct_ssa[airnum - 1] = locAIRct; + list->AIRct_ssa[airnum] = locAIRct; } list->gnum = gnum; } From ee83b755eae4f3167fd2ab8b50bbf86cab3407ee Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 30 Jan 2017 14:32:18 -0500 Subject: [PATCH 135/439] USER-DPD: Split the SSA stencil and neighbor list into subphases. NOTE: pair evaluation order changes, causing numerical differences! This enables processing neighbors in subphase groups that enforce a geometrical seperation of pairs, allowing greater parallelism once fix_shardlow (SSA) is converted to Kokkos. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 52 +++++---- .../nstencil_half_bin_2d_newton_ssa.cpp | 60 ++++++++-- .../nstencil_half_bin_3d_newton_ssa.cpp | 110 ++++++++++++++---- src/USER-DPD/nstencil_ssa.h | 2 +- 4 files changed, 165 insertions(+), 59 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index f3b7094bd8..77b20966b0 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -74,7 +74,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) NStencilSSA *ns_ssa = dynamic_cast(ns); if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object"); - int nstencil_half = ns_ssa->nstencil_half; + int *nstencil_ssa = &(ns_ssa->nstencil_ssa[0]); int nstencil_full = ns_ssa->nstencil; NBinSSA *nb_ssa = dynamic_cast(nb); @@ -150,34 +150,38 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) // loop over all local atoms in other bins in "half" stencil - for (k = 0; k < nstencil_half; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; - j = bins[j]) { + k = 0; + for (int subphase = 0; subphase < 4; subphase++) { + for (; k < nstencil_ssa[subphase]; k++) { + for (j = binhead[ibin+stencil[k]]; j >= 0; + j = bins[j]) { - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + jtype = type[j]; + if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) - neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; + if (rsq <= cutneighsq[itype][jtype]) { + if (molecular) { + if (!moltemplate) + which = find_special(special[i],nspecial[i],tag[j]); + else if (imol >= 0) + which = find_special(onemols[imol]->special[iatom], + onemols[imol]->nspecial[iatom], + tag[j]-tagprev); + else which = 0; + if (which == 0) neighptr[n++] = j; + else if (domain->minimum_image_check(delx,dely,delz)) + neighptr[n++] = j; + else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); + } else neighptr[n++] = j; + } } } + list->ndxAIR_ssa[i][subphase] = n; // record end of this subphase } if (n > 0) { diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 254339bffc..af337a38c6 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -42,31 +42,69 @@ NStencilHalfBin2dNewtonSSA::NStencilHalfBin2dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin2dNewtonSSA::create() { int i,j,pos = 0; - + // Subphase 0: upper right front bins (red) for (j = 0; j <= sy; j++) - for (i = -sx; i <= sx; i++) - if (j > 0 || (j == 0 && i > 0)) + for (i = 0; i <= sx; i++) + if (j > 0 || i > 0) // skip the centroid if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } + nstencil_ssa[0] = pos; - nstencil_half = pos; // record where normal half stencil ends - - // include additional bins for AIR ghosts only - - for (j = -sy; j <= 0; j++) - for (i = -sx; i <= sx; i++) { - if (j == 0 && i > 0) continue; + // Subphase 1: upper left front bins (light blue) + for (j = 1; j <= sy; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - } + nstencil_ssa[1] = pos; + + // Subphase 2: lower left front bins (blue) + nstencil_ssa[2] = pos; + + // Subphase 3: lower right front bins (yellow) + nstencil_ssa[3] = pos; + + // Now include additional bins for AIR ghosts, and impure-to-pure locals + // Subphase 4: upper right back bins (pink) + nstencil_ssa[4] = pos; + + // Subphase 5: upper left back bins (light green) + nstencil_ssa[5] = pos; + + // Subphase 6: lower left back bins (purple) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; + stencil[pos++] = j*mbinx + i; + } + nstencil_ssa[6] = pos; + + // Subphase 7: lower right back bins (white) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) + if (bin_distance(i,j,0) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = 0; + stencil[pos++] = j*mbinx + i; + } + nstencil_ssa[7] = pos; + + // Also, include the centroid for the AIR ghosts. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; nstencil = pos; // record where full stencil ends } diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 1e2c18c66a..a2911a6d7b 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -42,45 +42,109 @@ NStencilHalfBin3dNewtonSSA::NStencilHalfBin3dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin3dNewtonSSA::create() { int i,j,k,pos = 0; - + // Subphase 0: upper right front bins (red) for (k = 0; k <= sz; k++) - for (j = -sy; j <= sy; j++) - for (i = -sx; i <= sx; i++) - if (k > 0 || j > 0 || (j == 0 && i > 0)) + for (j = 0; j <= sy; j++) + for (i = 0; i <= sx; i++) + if (k > 0 || j > 0 || i > 0) // skip the centroid if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } + nstencil_ssa[0] = pos; - nstencil_half = pos; // record where normal half stencil ends - - // include additional bins for AIR ghosts only - - for (k = -sz; k < 0; k++) - for (j = -sy; j <= sy; j++) - for (i = -sx; i <= sx; i++) + // Subphase 1: upper left front bins (light blue) + for (k = 0; k <= sz; k++) + for (j = 1; j <= sy; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } + nstencil_ssa[1] = pos; - // For k==0, make sure to skip already included bins + // Subphase 2: lower left front bins (blue) + for (k = 1; k <= sz; k++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[2] = pos; - k = 0; - for (j = -sy; j <= 0; j++) - for (i = -sx; i <= sx; i++) { - if (j == 0 && i > 0) continue; - if (bin_distance(i,j,k) < cutneighmaxsq) { - stencilxyz[pos][0] = i; - stencilxyz[pos][1] = j; - stencilxyz[pos][2] = k; - stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; - } - } + // Subphase 3: lower right front bins (yellow) + for (k = 1; k <= sz; k++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[3] = pos; + + // Now include additional bins for AIR ghosts, and impure-to-pure locals + // Subphase 4: upper right back bins (pink) + for (k = -sz; k < 0; k++) + for (j = 0; j <= sy; j++) + for (i = 0; i <= sx; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[4] = pos; + + // Subphase 5: upper left back bins (light green) + for (k = -sz; k < 0; k++) + for (j = 1; j <= sy; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[5] = pos; + + // Subphase 6: lower left back bins (purple) + for (k = -sz; k <= 0; k++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[6] = pos; + + // Subphase 7: lower right back bins (white) + for (k = -sz; k <= 0; k++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) + if (bin_distance(i,j,k) < cutneighmaxsq) { + stencilxyz[pos][0] = i; + stencilxyz[pos][1] = j; + stencilxyz[pos][2] = k; + stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; + } + nstencil_ssa[7] = pos; + + // Also, include the centroid for the AIR ghosts. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; nstencil = pos; // record where full stencil ends } diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index e6dfce60f4..a5e3723271 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -24,7 +24,7 @@ class NStencilSSA : public NStencil { ~NStencilSSA() {} virtual void create() = 0; - int nstencil_half; // where the half stencil ends + int nstencil_ssa[8]; // last stencil index for each subphase }; } From be166cb5bf3743b0598009570d44cfe96b327979 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 30 Jan 2017 15:03:43 -0500 Subject: [PATCH 136/439] USER-DPD: Use subphases when processing AIR zero (locals) in SSA. NOTE: pair ordering was NOT changed, but tiny differences could occur. --- src/USER-DPD/fix_shardlow.cpp | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 05bf1602f9..4220760a9b 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -504,9 +504,14 @@ void FixShardlow::initial_integrate(int vflag) // process neighbors in the local AIR while (ii < inum) { i = ilist[ii]; - int len = list->numneigh[i]; - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); + for (int subphase = 0; subphase < 4; subphase++) { + int start = (subphase > 0) ? list->ndxAIR_ssa[i][subphase - 1] : 0; + int len = list->ndxAIR_ssa[i][subphase] - start; + if (len > 0) { + if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len); + else ssa_update_dpd(i, &(list->firstneigh[i][start]), len); + } + } ii++; } From 52aaad907f356e6ab1e553512d343fcf641a547a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 12:18:27 -0500 Subject: [PATCH 137/439] USER-DPD: SSA with Kokkos: Reorder stencil subphases to make things easier. --- .../nstencil_half_bin_2d_newton_ssa.cpp | 16 ++++++------- .../nstencil_half_bin_3d_newton_ssa.cpp | 24 +++++++++---------- 2 files changed, 20 insertions(+), 20 deletions(-) diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index af337a38c6..084d5b0602 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -65,10 +65,10 @@ void NStencilHalfBin2dNewtonSSA::create() } nstencil_ssa[1] = pos; - // Subphase 2: lower left front bins (blue) + // Subphase 2: lower right front bins (yellow) nstencil_ssa[2] = pos; - // Subphase 3: lower right front bins (yellow) + // Subphase 3: lower left front bins (blue) nstencil_ssa[3] = pos; // Now include additional bins for AIR ghosts, and impure-to-pure locals @@ -78,9 +78,9 @@ void NStencilHalfBin2dNewtonSSA::create() // Subphase 5: upper left back bins (light green) nstencil_ssa[5] = pos; - // Subphase 6: lower left back bins (purple) - for (j = -sy; j <= 0; j++) - for (i = -sx; i < 0; i++) + // Subphase 6: lower right back bins (white) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -89,9 +89,9 @@ void NStencilHalfBin2dNewtonSSA::create() } nstencil_ssa[6] = pos; - // Subphase 7: lower right back bins (white) - for (j = -sy; j < 0; j++) - for (i = 0; i <= sx; i++) + // Subphase 7: lower left back bins (purple) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,0) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index a2911a6d7b..1741a1e847 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -67,10 +67,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[1] = pos; - // Subphase 2: lower left front bins (blue) + // Subphase 2: lower right front bins (yellow) for (k = 1; k <= sz; k++) - for (j = -sy; j <= 0; j++) - for (i = -sx; i < 0; i++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -79,10 +79,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[2] = pos; - // Subphase 3: lower right front bins (yellow) + // Subphase 3: lower left front bins (blue) for (k = 1; k <= sz; k++) - for (j = -sy; j < 0; j++) - for (i = 0; i <= sx; i++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -116,10 +116,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[5] = pos; - // Subphase 6: lower left back bins (purple) + // Subphase 6: lower right back bins (white) for (k = -sz; k <= 0; k++) - for (j = -sy; j <= 0; j++) - for (i = -sx; i < 0; i++) + for (j = -sy; j < 0; j++) + for (i = 0; i <= sx; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; @@ -128,10 +128,10 @@ void NStencilHalfBin3dNewtonSSA::create() } nstencil_ssa[6] = pos; - // Subphase 7: lower right back bins (white) + // Subphase 7: lower left back bins (purple) for (k = -sz; k <= 0; k++) - for (j = -sy; j < 0; j++) - for (i = 0; i <= sx; i++) + for (j = -sy; j <= 0; j++) + for (i = -sx; i < 0; i++) if (bin_distance(i,j,k) < cutneighmaxsq) { stencilxyz[pos][0] = i; stencilxyz[pos][1] = j; From 151b3f552bfdfcc915a4ed429b210342a3e1837f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 12:53:45 -0500 Subject: [PATCH 138/439] USER-DPD: Save pointer to the NPair used to create the NeighList Gives a user of NeighList access to data stored in a custom NPair --- src/neigh_list.cpp | 1 + src/neigh_list.h | 1 + src/neighbor.cpp | 2 +- 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index edc8634373..e8fd4130fc 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -79,6 +79,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) // USER-DPD package ndxAIR_ssa = NULL; + np = NULL; } /* ---------------------------------------------------------------------- */ diff --git a/src/neigh_list.h b/src/neigh_list.h index 7649245e99..ea88e9b28b 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -82,6 +82,7 @@ class NeighList : protected Pointers { int AIRct_ssa[8]; // count of how many atoms in each AIR uint16_t (*ndxAIR_ssa)[8]; // for each atom, last neighbor index of each AIR + class NPair *np; // ptr to NPair instance I depend on // methods diff --git a/src/neighbor.cpp b/src/neighbor.cpp index e0b84cc410..148dcbd7e9 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -785,7 +785,7 @@ int Neighbor::init_pair() } PairCreator pair_creator = pairclass[flag-1]; - neigh_pair[i] = pair_creator(lmp); + lists[i]->np = neigh_pair[i] = pair_creator(lmp); neigh_pair[i]->post_constructor(requests[i]); neigh_pair[i]->istyle = flag; From ab32d136b97e0f83e4a8e21e60251394623f1787 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 13:03:07 -0500 Subject: [PATCH 139/439] USER-DPD: SSA with Kokkos: make stencil's sx, sy, sz variables public --- src/nstencil.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/nstencil.h b/src/nstencil.h index 7985d23202..a4c6a4af66 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -30,6 +30,7 @@ class NStencil : protected Pointers { int *nstencil_multi; // # bins in each type-based multi stencil int **stencil_multi; // list of bin offsets in each stencil double **distsq_multi; // sq distances to bins in each stencil + int sx,sy,sz; // extent of stencil in each dim double cutoff_custom; // cutoff set by requestor @@ -64,7 +65,6 @@ class NStencil : protected Pointers { int xyzflag; // 1 if stencilxyz is allocated int maxstencil; // max size of stencil int maxstencil_multi; // max sizes of stencils - int sx,sy,sz; // extent of stencil in each dim int dimension; From 4b3197202ba2fc56f946376719bce24f1452897f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Feb 2017 13:38:49 -0500 Subject: [PATCH 140/439] USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos NOTE: pair evaluation order changes, causing numerical differences! Atom pair processing order is fully planned out in npair_half_bin_newton_ssa Makes the SSA neighbor list structure very different. Do not use by others! Each local is in ilist, numneigh, and firstneigh four times instead of once. Changes LAMMPS core code that had been previously changed for USER-DPD/SSA: Removes ssaAIR[] from class Atom as it is now unused. Removes ndxAIR_ssa[] from class NeighList as it is now unused. Increases length of ilist[], numneigh[], and firstneigh[] if SSA flag set. --- src/USER-DPD/fix_shardlow.cpp | 39 ++-- src/USER-DPD/nbin_ssa.cpp | 20 -- src/USER-DPD/nbin_ssa.h | 3 - src/USER-DPD/npair_half_bin_newton_ssa.cpp | 204 ++++++++++++++------- src/USER-DPD/npair_half_bin_newton_ssa.h | 11 +- src/atom.cpp | 2 - src/atom.h | 1 - src/neigh_list.cpp | 22 +-- src/neigh_list.h | 1 - 9 files changed, 174 insertions(+), 129 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 4220760a9b..4a7fff66cf 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -55,6 +55,7 @@ #include "pair_dpd_fdt.h" #include "pair_dpd_fdt_energy.h" #include "pair.h" +#include "npair_half_bin_newton_ssa.h" #include "citeme.h" using namespace LAMMPS_NS; @@ -500,19 +501,30 @@ void FixShardlow::initial_integrate(int vflag) dtsqrt = sqrt(update->dt); - ii = 0; + NPairHalfBinNewtonSSA *np_ssa = dynamic_cast(list->np); + if (!np_ssa) error->one(FLERR, "NPair wasn't a NPairHalfBinNewtonSSA object"); + int ssa_phaseCt = np_ssa->ssa_phaseCt; + int *ssa_phaseLen = np_ssa->ssa_phaseLen; + int **ssa_itemLoc = np_ssa->ssa_itemLoc; + int **ssa_itemLen = np_ssa->ssa_itemLen; + // process neighbors in the local AIR - while (ii < inum) { - i = ilist[ii]; - for (int subphase = 0; subphase < 4; subphase++) { - int start = (subphase > 0) ? list->ndxAIR_ssa[i][subphase - 1] : 0; - int len = list->ndxAIR_ssa[i][subphase] - start; - if (len > 0) { - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][start]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][start]), len); + for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + int workItemCt = ssa_phaseLen[workPhase]; + + for (int workItem = 0; workItem < workItemCt; ++workItem) { + int ct = ssa_itemLen[workPhase][workItem]; + ii = ssa_itemLoc[workPhase][workItem]; + + while (ct-- > 0) { + int len = list->numneigh[ii]; + if (len > 0) { + if (useDPDE) ssa_update_dpde(ilist[ii], list->firstneigh[ii], len); + else ssa_update_dpd(ilist[ii], list->firstneigh[ii], len); + } + ii++; } } - ii++; } ii = inum; @@ -531,10 +543,9 @@ void FixShardlow::initial_integrate(int vflag) // process neighbors in this AIR while (ct-- > 0) { - i = ilist[ii]; - int len = list->numneigh[i]; - if (useDPDE) ssa_update_dpde(i, &(list->firstneigh[i][0]), len); - else ssa_update_dpd(i, &(list->firstneigh[i][0]), len); + int len = list->numneigh[ii]; + if (useDPDE) ssa_update_dpde(ilist[ii], list->firstneigh[ii], len); + else ssa_update_dpd(ilist[ii], list->firstneigh[ii], len); ii++; } diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 7e603af714..4c57a8e70f 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -30,9 +30,6 @@ using namespace LAMMPS_NS; NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) { - maxbin_ssa = 0; - binlist_ssa = NULL; - binct_ssa = NULL; for (int i = 0; i < 8; i++) { gairhead_ssa[i] = -1; } @@ -40,8 +37,6 @@ NBinSSA::NBinSSA(LAMMPS *lmp) : NBinStandard(lmp) NBinSSA::~NBinSSA() { - memory->destroy(binlist_ssa); - memory->destroy(binct_ssa); } /* ---------------------------------------------------------------------- @@ -72,8 +67,6 @@ void NBinSSA::bin_atoms() for (i = 0; i < mbins; i++) { binhead[i] = -1; - binlist_ssa[i] = -1; - binct_ssa[i] = 0; } // bin in reverse order so linked list will be in forward order @@ -108,7 +101,6 @@ void NBinSSA::bin_atoms() if (zbin >= lbinzhi) lbinzhi = zbin + 1; bins[i] = binhead[ibin]; binhead[ibin] = i; - ++(binct_ssa[ibin]); } } @@ -119,14 +111,6 @@ void NBinSSA::bin_atoms_setup(int nall) { NBinStandard::bin_atoms_setup(nall); // Setup the parent class's data too - if (mbins > maxbin_ssa) { - maxbin_ssa = mbins; - memory->destroy(binlist_ssa); - memory->destroy(binct_ssa); - memory->create(binlist_ssa,maxbin_ssa,"binlist_ssa"); - memory->create(binct_ssa,maxbin_ssa,"binct_ssa"); - } - // Clear the local bin extent bounding box. lbinxlo = mbinx - 1; // Safe to = stencil->sx + 1 lbinylo = mbiny - 1; // Safe to = stencil->sy + 1 @@ -142,10 +126,6 @@ bigint NBinSSA::memory_usage() { bigint bytes = NBinStandard::memory_usage(); // Count the parent's usage too - if (maxbin_ssa) { - bytes += memory->usage(binlist_ssa,maxbin_ssa); - bytes += memory->usage(binct_ssa,maxbin_ssa); - } return bytes; } diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h index f26f8c77f0..2a0175081e 100644 --- a/src/USER-DPD/nbin_ssa.h +++ b/src/USER-DPD/nbin_ssa.h @@ -29,10 +29,7 @@ namespace LAMMPS_NS { class NBinSSA : public NBinStandard { public: - int *binlist_ssa; // index in neighlist of 1st local atom in each bin - int *binct_ssa; // count of local atoms in each bin int gairhead_ssa[8]; // index of 1st ghost atom in each AIR - int maxbin_ssa; // size of binlist_ssa and binct_ssa arrays // Bounds of the local atoms in the binhead array int lbinxlo; // lowest local bin x-dim coordinate diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 77b20966b0..2c787d6398 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -34,7 +34,27 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp) {} +NPairHalfBinNewtonSSA::NPairHalfBinNewtonSSA(LAMMPS *lmp) : NPair(lmp) +{ + ssa_maxPhaseCt = 0; + ssa_maxPhaseLen = 0; + ssa_phaseCt = 0; + ssa_phaseLen = NULL; + ssa_itemLoc = NULL; + ssa_itemLen = NULL; +} + +/* ---------------------------------------------------------------------- */ + +NPairHalfBinNewtonSSA::~NPairHalfBinNewtonSSA() +{ + ssa_maxPhaseCt = 0; + ssa_maxPhaseLen = 0; + ssa_phaseCt = 0; + memory->destroy(ssa_phaseLen); + memory->destroy(ssa_itemLoc); + memory->destroy(ssa_itemLen); +} /* ---------------------------------------------------------------------- binned neighbor list construction with full Newton's 3rd law @@ -81,8 +101,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (!nb_ssa) error->one(FLERR, "NBin wasn't a NBinSSA object"); int *bins = nb_ssa->bins; int *binhead = nb_ssa->binhead; - int *binlist_ssa = nb_ssa->binlist_ssa; - int *binct_ssa = nb_ssa->binct_ssa; int *gairhead_ssa = &(nb_ssa->gairhead_ssa[0]); int inum = 0; @@ -96,74 +114,81 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) int lbinzlo = nb_ssa->lbinzlo; int lbinzhi = nb_ssa->lbinzhi; + int sx1 = ns_ssa->sx + 1; + int sy1 = ns_ssa->sy + 1; + int sz1 = ns_ssa->sz + 1; + + ssa_phaseCt = sz1*sy1*sx1; + + xbin = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; + ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; + zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; + + int phaseLenEstimate = xbin*ybin*zbin; + + if (ssa_phaseCt > ssa_maxPhaseCt) { + ssa_maxPhaseCt = ssa_phaseCt; + ssa_maxPhaseLen = 0; + memory->destroy(ssa_phaseLen); + memory->destroy(ssa_itemLoc); + memory->destroy(ssa_itemLen); + memory->create(ssa_phaseLen,ssa_maxPhaseCt,"NPairHalfBinNewtonSSA:ssa_phaseLen"); + } + + if (phaseLenEstimate > ssa_maxPhaseLen) { + ssa_maxPhaseLen = phaseLenEstimate; + memory->destroy(ssa_itemLoc); + memory->destroy(ssa_itemLen); + memory->create(ssa_itemLoc,ssa_maxPhaseCt,ssa_maxPhaseLen,"NPairHalfBinNewtonSSA:ssa_itemLoc"); + memory->create(ssa_itemLen,ssa_maxPhaseCt,ssa_maxPhaseLen,"NPairHalfBinNewtonSSA:ssa_itemLen"); + } + ipage->reset(); + int workPhase = 0; // loop over bins with local atoms, storing half of the neighbors - for (zbin = lbinzlo; zbin < lbinzhi; zbin++) { - for (ybin = lbinylo; ybin < lbinyhi; ybin++) { - for (xbin = lbinxlo; xbin < lbinxhi; xbin++) { - ibin = zbin*mbiny*mbinx + ybin*mbinx + xbin; - binlist_ssa[ibin] = inum; // record where ibin starts in ilist - for (i = binhead[ibin]; i >= 0; i = bins[i]) { - n = 0; - neighptr = ipage->vget(); + for (int zoff = ns_ssa->sz; zoff >= 0; --zoff) { + for (int yoff = ns_ssa->sy; yoff >= 0; --yoff) { + for (int xoff = ns_ssa->sx; xoff >= 0; --xoff) { + int workItem = 0; + for (zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { + for (ybin = lbinylo + yoff - ns_ssa->sy; ybin < lbinyhi; ybin += sy1) { + for (xbin = lbinxlo + xoff - ns_ssa->sx; xbin < lbinxhi; xbin += sz1) { + if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); + ssa_itemLoc[workPhase][workItem] = inum; // record where workItem starts in ilist - itype = type[i]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - if (moltemplate) { - imol = molindex[i]; - iatom = molatom[i]; - tagprev = tag[i] - iatom - 1; - } - - // loop over rest of local atoms in i's bin - // just store them, since j is beyond i in linked list - - for (j = bins[i]; j >= 0; j = bins[j]) { - - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) - neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; - } - } - - // loop over all local atoms in other bins in "half" stencil - - k = 0; for (int subphase = 0; subphase < 4; subphase++) { - for (; k < nstencil_ssa[subphase]; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; - j = bins[j]) { + int s_ybin = ybin + ((subphase & 0x2) ? ns_ssa->sy : 0); + int s_xbin = xbin + ((subphase & 0x1) ? ns_ssa->sx : 0); + int ibin, ct; + if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; + if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; + ibin = zbin*nb_ssa->mbiny*nb_ssa->mbinx + + s_ybin*nb_ssa->mbinx + + s_xbin; + + for (i = binhead[ibin]; i >= 0; i = bins[i]) { + n = 0; + neighptr = ipage->vget(); + itype = type[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + if (moltemplate) { + imol = molindex[i]; + iatom = molatom[i]; + tagprev = tag[i] - iatom - 1; + } + // loop over rest of local atoms in i's bin if this is subphase 0 + // just store them, since j is beyond i in linked list + if (subphase == 0) for (j = bins[i]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; - if (rsq <= cutneighsq[itype][jtype]) { if (molecular) { if (!moltemplate) @@ -180,22 +205,59 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } else neighptr[n++] = j; } } - } - list->ndxAIR_ssa[i][subphase] = n; // record end of this subphase - } - if (n > 0) { - ilist[inum++] = i; + // loop over all local atoms in other bins in "subphase" of stencil + k = (subphase > 0) ? nstencil_ssa[subphase - 1] : 0; + for (; k < nstencil_ssa[subphase]; k++) { + for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { + jtype = type[j]; + if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + if (rsq <= cutneighsq[itype][jtype]) { + if (molecular) { + if (!moltemplate) + which = find_special(special[i],nspecial[i],tag[j]); + else if (imol >= 0) + which = find_special(onemols[imol]->special[iatom], + onemols[imol]->nspecial[iatom], + tag[j]-tagprev); + else which = 0; + if (which == 0) neighptr[n++] = j; + else if (domain->minimum_image_check(delx,dely,delz)) + neighptr[n++] = j; + else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); + } else neighptr[n++] = j; + } + } + } + + if (n > 0) { + firstneigh[inum] = neighptr; + numneigh[inum] = n; + ilist[inum++] = i; + } + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } } - firstneigh[i] = neighptr; - numneigh[i] = n; - ipage->vgot(n); - if (ipage->status()) - error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + // record where workItem ends in ilist + ssa_itemLen[workPhase][workItem] = inum - ssa_itemLoc[workPhase][workItem]; + if (ssa_itemLen[workPhase][workItem] > 0) workItem++; } } } + + // record where workPhase ends + ssa_phaseLen[workPhase++] = workItem; } + } + } + + if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); list->AIRct_ssa[0] = list->inum = inum; @@ -258,11 +320,11 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } if (n > 0) { + firstneigh[inum + gnum] = neighptr; + numneigh[inum + gnum] = n; ilist[inum + (gnum++)] = i; ++locAIRct; } - firstneigh[i] = neighptr; - numneigh[i] = n; ipage->vgot(n); if (ipage->status()) error->one(FLERR,"Neighbor (ghost) list overflow, boost neigh_modify one"); diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.h b/src/USER-DPD/npair_half_bin_newton_ssa.h index c9ccbc4bd9..ea292316ca 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.h +++ b/src/USER-DPD/npair_half_bin_newton_ssa.h @@ -28,9 +28,18 @@ namespace LAMMPS_NS { class NPairHalfBinNewtonSSA : public NPair { public: + // SSA Work plan data structures + int ssa_phaseCt; + int *ssa_phaseLen; + int **ssa_itemLoc; + int **ssa_itemLen; + NPairHalfBinNewtonSSA(class LAMMPS *); - ~NPairHalfBinNewtonSSA() {} + ~NPairHalfBinNewtonSSA(); void build(class NeighList *); + private: + int ssa_maxPhaseCt; + int ssa_maxPhaseLen; }; } diff --git a/src/atom.cpp b/src/atom.cpp index 0920dc3a02..de98b65470 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -99,7 +99,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) uCond = uMech = uChem = uCG = uCGnew = NULL; duChem = NULL; dpdTheta = NULL; - ssaAIR = NULL; // USER-SMD @@ -296,7 +295,6 @@ Atom::~Atom() memory->destroy(uCG); memory->destroy(uCGnew); memory->destroy(duChem); - memory->destroy(ssaAIR); memory->destroy(nspecial); memory->destroy(special); diff --git a/src/atom.h b/src/atom.h index de7cda06ac..745377cee1 100644 --- a/src/atom.h +++ b/src/atom.h @@ -93,7 +93,6 @@ class Atom : protected Pointers { double *duChem; double *dpdTheta; int nspecies_dpd; - int *ssaAIR; // Shardlow Splitting Algorithm Active Interaction Region number // molecular info diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index e8fd4130fc..6376637832 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -78,7 +78,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) // USER-DPD package - ndxAIR_ssa = NULL; + for (int i = 0; i < 8; i++) AIRct_ssa[i] = 0; np = NULL; } @@ -98,10 +98,6 @@ NeighList::~NeighList() delete [] iskip; memory->destroy(ijskip); - - if (ssa) { - memory->sfree(ndxAIR_ssa); - } } /* ---------------------------------------------------------------------- @@ -202,14 +198,16 @@ void NeighList::grow(int nlocal, int nall) if (listmiddle) listmiddle->grow(nlocal,nall); // skip if data structs are already big enough - - if (ghost) { + if (ssa) { + if ((nlocal * 3) + nall <= maxatom) return; + } else if (ghost) { if (nall <= maxatom) return; } else { if (nlocal <= maxatom) return; } - maxatom = atom->nmax; + if (ssa) maxatom = (nlocal * 3) + nall; + else maxatom = atom->nmax; memory->destroy(ilist); memory->destroy(numneigh); @@ -223,12 +221,6 @@ void NeighList::grow(int nlocal, int nall) firstdouble = (double **) memory->smalloc(maxatom*sizeof(double *), "neighlist:firstdouble"); } - - if (ssa) { - if (ndxAIR_ssa) memory->sfree(ndxAIR_ssa); - ndxAIR_ssa = (uint16_t (*)[8]) memory->smalloc(sizeof(uint16_t)*8*maxatom, - "neighlist:ndxAIR_ssa"); - } } /* ---------------------------------------------------------------------- @@ -305,7 +297,5 @@ bigint NeighList::memory_usage() } } - if (ndxAIR_ssa) bytes += sizeof(uint16_t) * 8 * maxatom; - return bytes; } diff --git a/src/neigh_list.h b/src/neigh_list.h index ea88e9b28b..bef512512c 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -81,7 +81,6 @@ class NeighList : protected Pointers { // USER-DPD package and Shardlow Splitting Algorithm (SSA) support int AIRct_ssa[8]; // count of how many atoms in each AIR - uint16_t (*ndxAIR_ssa)[8]; // for each atom, last neighbor index of each AIR class NPair *np; // ptr to NPair instance I depend on // methods From e0bafa499d55d0f273b23adf87cbaf824d5f9f11 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 15 Feb 2017 15:03:40 -0500 Subject: [PATCH 141/439] indentation fixes in npair_kokkos.cpp, plus a comment question --- src/KOKKOS/npair_kokkos.cpp | 38 ++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index f49e44c352..4f17835717 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -170,7 +170,7 @@ void NPairKokkos::build(NeighList *list_) data.special_flag[2] = special_flag[2]; data.special_flag[3] = special_flag[3]; - if(list->d_neighbors.dimension_0()d_neighbors.dimension_0()d_neighbors = typename ArrayTypes::t_neighbors_2d("neighbors", nall*1.1, list->maxneighs); list->d_numneigh = typename ArrayTypes::t_int_1d("numneigh", nall*1.1); data.neigh_list.d_neighbors = list->d_neighbors; @@ -179,10 +179,10 @@ void NPairKokkos::build(NeighList *list_) data.h_resize()=1; while(data.h_resize()) { data.h_new_maxneighs() = list->maxneighs; - data.h_resize() = 0; + data.h_resize() = 0; - Kokkos::deep_copy(data.resize, data.h_resize); - Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); + Kokkos::deep_copy(data.resize, data.h_resize); + Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); #ifdef KOKKOS_HAVE_CUDA #define BINS_PER_BLOCK 2 const int factor = atoms_per_bin<64?2:1; @@ -191,27 +191,27 @@ void NPairKokkos::build(NeighList *list_) const int factor = 1; #endif -if (GHOST) { - NPairKokkosBuildFunctorGhost f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); - Kokkos::parallel_for(nall, f); -} else { - if (newton_pair) { - NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + if (GHOST) { + NPairKokkosBuildFunctorGhost f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + Kokkos::parallel_for(nall, f); + } else { + if (newton_pair) { + NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + Kokkos::parallel_for(config, f); #else - Kokkos::parallel_for(nall, f); + Kokkos::parallel_for(nall, f); #endif - } else { - NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); + } else { + NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + Kokkos::parallel_for(config, f); #else - Kokkos::parallel_for(nall, f); + Kokkos::parallel_for(nall, f); #endif - } -} - DeviceType::fence(); + } + } + DeviceType::fence(); deep_copy(data.h_resize, data.resize); if(data.h_resize()) { From 5289ec0b39f2c6600da1c246bcb59c2a668e5b56 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 18:39:04 -0500 Subject: [PATCH 142/439] cleanup: remove unused binatomsItem() declaration in npair_kokkos.h --- src/KOKKOS/npair_kokkos.h | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 54726cb971..87fa0b8aee 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -277,9 +277,6 @@ class NeighborKokkosExecute void build_ItemCuda(typename Kokkos::TeamPolicy::member_type dev) const; #endif - KOKKOS_INLINE_FUNCTION - void binatomsItem(const int &i) const; - KOKKOS_INLINE_FUNCTION int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z) const { From c2ee3285fc79729d03e458ca2d5118699bd40c7a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 21:54:41 -0500 Subject: [PATCH 143/439] USER-DPD: change nstencil_ssa[] to eliminate a corner case Saves a conditional inside an NPairHalfBinNewtonSSA::build() inner loop --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 3 +-- .../nstencil_half_bin_2d_newton_ssa.cpp | 17 +++++++++-------- .../nstencil_half_bin_3d_newton_ssa.cpp | 17 +++++++++-------- src/USER-DPD/nstencil_ssa.h | 3 ++- 4 files changed, 21 insertions(+), 19 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 2c787d6398..8d260dd2be 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -207,8 +207,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) } // loop over all local atoms in other bins in "subphase" of stencil - k = (subphase > 0) ? nstencil_ssa[subphase - 1] : 0; - for (; k < nstencil_ssa[subphase]; k++) { + for (k = nstencil_ssa[subphase]; k < nstencil_ssa[subphase+1]; k++) { for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 084d5b0602..5df65918d3 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -42,6 +42,7 @@ NStencilHalfBin2dNewtonSSA::NStencilHalfBin2dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin2dNewtonSSA::create() { int i,j,pos = 0; + nstencil_ssa[0] = 0; // redundant info, but saves a conditional // Subphase 0: upper right front bins (red) for (j = 0; j <= sy; j++) for (i = 0; i <= sx; i++) @@ -52,8 +53,8 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[0] = pos; + nstencil_ssa[1] = pos; // Subphase 1: upper left front bins (light blue) for (j = 1; j <= sy; j++) for (i = -sx; i < 0; i++) @@ -63,21 +64,21 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[1] = pos; - // Subphase 2: lower right front bins (yellow) nstencil_ssa[2] = pos; + // Subphase 2: lower right front bins (yellow) - // Subphase 3: lower left front bins (blue) nstencil_ssa[3] = pos; + // Subphase 3: lower left front bins (blue) + nstencil_ssa[4] = pos; // record end of half stencil // Now include additional bins for AIR ghosts, and impure-to-pure locals // Subphase 4: upper right back bins (pink) - nstencil_ssa[4] = pos; + // nstencil_ssa[5] = pos; // Subphase 5: upper left back bins (light green) - nstencil_ssa[5] = pos; + // nstencil_ssa[6] = pos; // Subphase 6: lower right back bins (white) for (j = -sy; j < 0; j++) for (i = 0; i <= sx; i++) @@ -87,8 +88,8 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[6] = pos; + // nstencil_ssa[7] = pos; // Subphase 7: lower left back bins (purple) for (j = -sy; j <= 0; j++) for (i = -sx; i < 0; i++) @@ -98,7 +99,7 @@ void NStencilHalfBin2dNewtonSSA::create() stencilxyz[pos][2] = 0; stencil[pos++] = j*mbinx + i; } - nstencil_ssa[7] = pos; + // nstencil_ssa[8] = pos; // Also, include the centroid for the AIR ghosts. stencilxyz[pos][0] = 0; diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 1741a1e847..3b1c85bdc1 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -42,6 +42,7 @@ NStencilHalfBin3dNewtonSSA::NStencilHalfBin3dNewtonSSA(LAMMPS *lmp) : void NStencilHalfBin3dNewtonSSA::create() { int i,j,k,pos = 0; + nstencil_ssa[0] = 0; // redundant info, but saves a conditional // Subphase 0: upper right front bins (red) for (k = 0; k <= sz; k++) for (j = 0; j <= sy; j++) @@ -53,8 +54,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[0] = pos; + nstencil_ssa[1] = pos; // Subphase 1: upper left front bins (light blue) for (k = 0; k <= sz; k++) for (j = 1; j <= sy; j++) @@ -65,8 +66,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[1] = pos; + nstencil_ssa[2] = pos; // Subphase 2: lower right front bins (yellow) for (k = 1; k <= sz; k++) for (j = -sy; j < 0; j++) @@ -77,8 +78,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[2] = pos; + nstencil_ssa[3] = pos; // Subphase 3: lower left front bins (blue) for (k = 1; k <= sz; k++) for (j = -sy; j <= 0; j++) @@ -89,8 +90,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[3] = pos; + nstencil_ssa[4] = pos; // record end of half stencil // Now include additional bins for AIR ghosts, and impure-to-pure locals // Subphase 4: upper right back bins (pink) for (k = -sz; k < 0; k++) @@ -102,8 +103,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[4] = pos; + // nstencil_ssa[5] = pos; // Subphase 5: upper left back bins (light green) for (k = -sz; k < 0; k++) for (j = 1; j <= sy; j++) @@ -114,8 +115,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[5] = pos; + // nstencil_ssa[6] = pos; // Subphase 6: lower right back bins (white) for (k = -sz; k <= 0; k++) for (j = -sy; j < 0; j++) @@ -126,8 +127,8 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[6] = pos; + // nstencil_ssa[7] = pos; // Subphase 7: lower left back bins (purple) for (k = -sz; k <= 0; k++) for (j = -sy; j <= 0; j++) @@ -138,7 +139,7 @@ void NStencilHalfBin3dNewtonSSA::create() stencilxyz[pos][2] = k; stencil[pos++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_ssa[7] = pos; + //nstencil_ssa[8] = pos; // Also, include the centroid for the AIR ghosts. stencilxyz[pos][0] = 0; diff --git a/src/USER-DPD/nstencil_ssa.h b/src/USER-DPD/nstencil_ssa.h index a5e3723271..f6f91fefde 100644 --- a/src/USER-DPD/nstencil_ssa.h +++ b/src/USER-DPD/nstencil_ssa.h @@ -24,7 +24,8 @@ class NStencilSSA : public NStencil { ~NStencilSSA() {} virtual void create() = 0; - int nstencil_ssa[8]; // last stencil index for each subphase + // first stencil index for each subphase, with last index at end + int nstencil_ssa[5]; }; } From d1a0a3e1c369254f173845ca6c4200f956eed0f5 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 22:00:56 -0500 Subject: [PATCH 144/439] USER-DPD: first attempt at nbin_ssa_kokkos... It compiles! --- src/KOKKOS/nbin_ssa_kokkos.cpp | 233 +++++++++++++++++++++++++++++++++ src/KOKKOS/nbin_ssa_kokkos.h | 193 +++++++++++++++++++++++++++ 2 files changed, 426 insertions(+) create mode 100644 src/KOKKOS/nbin_ssa_kokkos.cpp create mode 100644 src/KOKKOS/nbin_ssa_kokkos.h diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp new file mode 100644 index 0000000000..6ed8e9f3e4 --- /dev/null +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -0,0 +1,233 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + James Larentzos (ARL) and Timothy I. Mattox (Engility Corporation) +------------------------------------------------------------------------- */ + +#include "nbin_ssa_kokkos.h" +#include "neighbor.h" +#include "atom_kokkos.h" +#include "group.h" +#include "domain.h" +#include "comm.h" +#include "update.h" +#include "error.h" +#include "atom_masks.h" + +// #include "memory.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +template +NBinSSAKokkos::NBinSSAKokkos(LAMMPS *lmp) : NBinStandard(lmp) +{ + atoms_per_bin = ghosts_per_gbin = 16; + + d_resize = typename AT::t_int_scalar("NBinSSAKokkos::d_resize"); +#ifndef KOKKOS_USE_CUDA_UVM + h_resize = Kokkos::create_mirror_view(d_resize); +#else + h_resize = d_resize; +#endif + h_resize() = 1; + + k_gbincount = DAT::tdual_int_1d("NBinSSAKokkos::gbincount",8); + gbincount = k_gbincount.view(); +} + +/* ---------------------------------------------------------------------- */ + +template +void NBinSSAKokkos::bin_atoms_setup(int nall) +{ + if (mbins > (int) k_bins.d_view.dimension_0()) { + k_bins = DAT::tdual_int_2d("NBinSSAKokkos::bins",mbins,atoms_per_bin); + bins = k_bins.view(); + + k_bincount = DAT::tdual_int_1d("NBinSSAKokkos::bincount",mbins); + bincount = k_bincount.view(); + } + + ghosts_per_gbin = atom->nghost / 7; // estimate needed size + + if (ghosts_per_gbin > (int) k_gbins.d_view.dimension_1()) { + k_gbins = DAT::tdual_int_2d("NBinSSAKokkos::gbins",8,ghosts_per_gbin); + gbins = k_gbins.view(); + } + + // Clear the local bin extent bounding box. + h_lbinxlo() = mbinx - 1; // Safe to = stencil->sx + 1 + h_lbinylo() = mbiny - 1; // Safe to = stencil->sy + 1 + h_lbinzlo() = mbinz - 1; // Safe to = stencil->sz + 1 + h_lbinxhi() = 0; // Safe to = mbinx - stencil->sx - 1 + h_lbinyhi() = 0; // Safe to = mbiny - stencil->sy - 1 + h_lbinzhi() = 0; // Safe to = mbinz - stencil->sz - 1 + deep_copy(d_lbinxlo, h_lbinxlo); + deep_copy(d_lbinylo, h_lbinylo); + deep_copy(d_lbinzlo, h_lbinzlo); + deep_copy(d_lbinxhi, h_lbinxhi); + deep_copy(d_lbinyhi, h_lbinyhi); + deep_copy(d_lbinzhi, h_lbinzhi); +} + +/* ---------------------------------------------------------------------- + bin owned and ghost atoms for the Shardlow Splitting Algorithm (SSA) + local atoms are in distinct bins (binhead[]) from the ghosts + ghost atoms are "binned" in gairhead_ssa[] instead + ghosts which are not in an Active Interaction Region (AIR) are skipped +------------------------------------------------------------------------- */ + +template +void NBinSSAKokkos::bin_atoms() +{ + last_bin = update->ntimestep; + + int i; + + // bin the ghost atoms + h_resize() = 1; + while(h_resize() > 0) { + h_resize() = 0; + deep_copy(d_resize, h_resize); + + for (int i = 0; i < 8; i++) { + k_gbincount.h_view(i) = 0; + } + k_gbincount.modify(); + k_gbincount.sync(); + DeviceType::fence(); // FIXME? + + atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); + x = atomKK->k_x.view(); + + // I don't think these two lines need to be repeated here... - TIM 20170216 + sublo_[0] = domain->sublo[0]; + sublo_[1] = domain->sublo[1]; + sublo_[2] = domain->sublo[2]; + subhi_[0] = domain->subhi[0]; + subhi_[1] = domain->subhi[1]; + subhi_[2] = domain->subhi[2]; + + NPairSSAKokkosBinGhostsFunctor f(*this); + + Kokkos::parallel_for(atom->nghost, f); + DeviceType::fence(); + + deep_copy(h_resize, d_resize); + if(h_resize()) { + k_gbincount.modify(); + k_gbincount.sync(); + for (i = 1; i < 8; i++) { + if (k_gbincount.h_view(i) > ghosts_per_gbin) { + ghosts_per_gbin = k_gbincount.h_view(i); + } + } + k_gbins = DAT::tdual_int_2d("gbins", 8, ghosts_per_gbin); + gbins = k_gbins.view(); + } + } + c_gbins = gbins; // gbins won't change until the next bin_atoms + + // bin the local atoms + h_resize() = 1; + while(h_resize() > 0) { + h_resize() = 0; + deep_copy(d_resize, h_resize); + + MemsetZeroFunctor f_zero; + f_zero.ptr = (void*) k_bincount.view().ptr_on_device(); + Kokkos::parallel_for(mbins, f_zero); + DeviceType::fence(); + + atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); + x = atomKK->k_x.view(); + + // I don't think these two lines need to be repeated here... - TIM 20170216 + bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; + bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; + + NPairSSAKokkosBinAtomsFunctor f(*this); + + Kokkos::parallel_for(atom->nlocal, f); + DeviceType::fence(); + + deep_copy(h_resize, d_resize); + if(h_resize()) { + + atoms_per_bin += 16; + k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin); + bins = k_bins.view(); + } + } + deep_copy(h_lbinxlo, d_lbinxlo); + deep_copy(h_lbinylo, d_lbinylo); + deep_copy(h_lbinzlo, d_lbinzlo); + deep_copy(h_lbinxhi, d_lbinxhi); + deep_copy(h_lbinyhi, d_lbinyhi); + deep_copy(h_lbinzhi, d_lbinzhi); + c_bins = bins; // bins won't change until the next bin_atoms +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binGhostsItem(const int &i_) const +{ + const int i = i_ + atom->nlocal; + const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); + if (iAIR > 0) { // include only ghost atoms in an AIR + const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); + if(ac < (int) gbins.dimension_1()) { + gbins(iAIR, ac) = i; + } else { + d_resize() = 1; + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binAtomsItem(const int &i) const +{ + int loc[3]; + const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + + // Find the bounding box of the local atoms in the bins + if (loc[0] < d_lbinxlo()) Kokkos::atomic_fetch_min(&d_lbinxlo(),loc[0]); + if (loc[0] >= d_lbinxhi()) Kokkos::atomic_fetch_max(&d_lbinxhi(),loc[0] + 1); + if (loc[1] < d_lbinylo()) Kokkos::atomic_fetch_min(&d_lbinylo(),loc[1]); + if (loc[1] >= d_lbinyhi()) Kokkos::atomic_fetch_max(&d_lbinyhi(),loc[1] + 1); + if (loc[2] < d_lbinzlo()) Kokkos::atomic_fetch_min(&d_lbinzlo(),loc[2]); + if (loc[2] >= d_lbinzhi()) Kokkos::atomic_fetch_max(&d_lbinzhi(),loc[2] + 1); + + const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1); + if(ac < (int) bins.dimension_1()) { + bins(ibin, ac) = i; + } else { + d_resize() = 1; + } +} + +namespace LAMMPS_NS { +template class NBinSSAKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class NBinSSAKokkos; +#endif +} diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h new file mode 100644 index 0000000000..a16cb2d0b7 --- /dev/null +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -0,0 +1,193 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef NBIN_CLASS + +NBinStyle(ssa/kk/host, + NBinSSAKokkos, + NB_SSA | NB_KOKKOS_HOST) + +NBinStyle(ssa/kk/device, + NBinSSAKokkos, + NB_SSA | NB_KOKKOS_DEVICE) + +#else + +#ifndef LMP_NBIN_SSA_KOKKOS_H +#define LMP_NBIN_SSA_KOKKOS_H + +#include "nbin_standard.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class NBinSSAKokkos : public NBinStandard { + public: + typedef ArrayTypes AT; + + NBinSSAKokkos(class LAMMPS *); + ~NBinSSAKokkos() {} + void bin_atoms_setup(int); + void bin_atoms(); + + int atoms_per_bin; + DAT::tdual_int_1d k_bincount; + DAT::tdual_int_2d k_bins; + typename AT::t_int_1d bincount; + typename AT::t_int_2d bins; + typename AT::t_int_2d_const c_bins; + + int ghosts_per_gbin; + DAT::tdual_int_1d k_gbincount; + DAT::tdual_int_2d k_gbins; + typename AT::t_int_1d gbincount; + typename AT::t_int_2d gbins; + typename AT::t_int_2d_const c_gbins; + + typename AT::t_int_scalar d_resize; + typename ArrayTypes::t_int_scalar h_resize; + typename AT::t_x_array_randomread x; + + // Bounds of the local atoms in the bins array + typename AT::t_int_scalar d_lbinxlo; // lowest local bin x-dim coordinate + typename AT::t_int_scalar d_lbinylo; // lowest local bin y-dim coordinate + typename AT::t_int_scalar d_lbinzlo; // lowest local bin z-dim coordinate + typename AT::t_int_scalar d_lbinxhi; // highest local bin x-dim coordinate + typename AT::t_int_scalar d_lbinyhi; // highest local bin y-dim coordinate + typename AT::t_int_scalar d_lbinzhi; // highest local bin z-dim coordinate + typename ArrayTypes::t_int_scalar h_lbinxlo; + typename ArrayTypes::t_int_scalar h_lbinylo; + typename ArrayTypes::t_int_scalar h_lbinzlo; + typename ArrayTypes::t_int_scalar h_lbinxhi; + typename ArrayTypes::t_int_scalar h_lbinyhi; + typename ArrayTypes::t_int_scalar h_lbinzhi; + + + KOKKOS_INLINE_FUNCTION + void binAtomsItem(const int &i) const; + + KOKKOS_INLINE_FUNCTION + void binGhostsItem(const int &i) const; + +/* ---------------------------------------------------------------------- + convert atom coords into the ssa active interaction region number +------------------------------------------------------------------------- */ + KOKKOS_INLINE_FUNCTION + int coord2ssaAIR(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z) const + { + int ix, iy, iz; + ix = iy = iz = 0; + if (z < sublo_[2]) iz = -1; + if (z >= subhi_[2]) iz = 1; + if (y < sublo_[1]) iy = -1; + if (y >= subhi_[1]) iy = 1; + if (x < sublo_[0]) ix = -1; + if (x >= subhi_[0]) ix = 1; + if(iz < 0){ + return -1; + } else if(iz == 0){ + if( iy<0 ) return -1; // bottom left/middle/right + if( (iy==0) && (ix<0) ) return -1; // left atoms + if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms + if( (iy==0) && (ix>0) ) return 2; // Right atoms + if( (iy>0) && (ix==0) ) return 1; // Top-middle atoms + if( (iy>0) && (ix!=0) ) return 3; // Top-right and top-left atoms + } else { // iz > 0 + if((ix==0) && (iy==0)) return 4; // Back atoms + if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms + if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms + if((ix!=0) && (iy!=0)) return 7; // Back corner atoms + } + return -2; + } + + KOKKOS_INLINE_FUNCTION + int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const + { + int ix,iy,iz; + + if (x >= bboxhi_[0]) + ix = static_cast ((x-bboxhi_[0])*bininvx) + nbinx; + else if (x >= bboxlo_[0]) { + ix = static_cast ((x-bboxlo_[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo_[0])*bininvx) - 1; + + if (y >= bboxhi_[1]) + iy = static_cast ((y-bboxhi_[1])*bininvy) + nbiny; + else if (y >= bboxlo_[1]) { + iy = static_cast ((y-bboxlo_[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo_[1])*bininvy) - 1; + + if (z >= bboxhi_[2]) + iz = static_cast ((z-bboxhi_[2])*bininvz) + nbinz; + else if (z >= bboxlo_[2]) { + iz = static_cast ((z-bboxlo_[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo_[2])*bininvz) - 1; + + i[0] = ix - mbinxlo; + i[1] = iy - mbinylo; + i[2] = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + private: + double bboxlo_[3],bboxhi_[3]; + double sublo_[3], subhi_[3]; +}; + +template +struct NPairSSAKokkosBinGhostsFunctor { + typedef DeviceType device_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinGhostsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinGhostsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i) const { + c.binGhostsItem(i); + } +}; + +template +struct NPairSSAKokkosBinAtomsFunctor { + typedef DeviceType device_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinAtomsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinAtomsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i) const { + c.binAtomsItem(i); + } +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ From 7feb6c2853b6f2b8f67f84bda07cd9d0ab287e8b Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 22:41:32 -0500 Subject: [PATCH 145/439] USER-DPD: fix a bug in AtomVecDPDKokkos::unpack_restart() --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 820f11c215..f46f284f14 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1668,7 +1668,7 @@ int AtomVecDPDKokkos::unpack_restart(double *buf) double **extra = atom->extra; if (atom->nextra_store) { - int size = static_cast (ubuf(buf[m++]).i) - m; + int size = static_cast (buf[0]) - m; for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; } From 37810bdc530209dc776f79bdbadf41c232919d04 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Feb 2017 23:06:53 -0500 Subject: [PATCH 146/439] USER-DPD: move centroid bin of stencil_ssa to the first slot. Eliminates a special case version of a loop just for Subphase 0. NOTE: pair evaluation order changes, causing numerical differences! This changed the order that close neighbors of ghosts are processed. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 32 +++---------------- .../nstencil_half_bin_2d_newton_ssa.cpp | 14 ++++---- .../nstencil_half_bin_3d_newton_ssa.cpp | 14 ++++---- 3 files changed, 21 insertions(+), 39 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 8d260dd2be..14095bf349 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -180,35 +180,13 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) iatom = molatom[i]; tagprev = tag[i] - iatom - 1; } - // loop over rest of local atoms in i's bin if this is subphase 0 - // just store them, since j is beyond i in linked list - if (subphase == 0) for (j = bins[i]; j >= 0; j = bins[j]) { - jtype = type[j]; - if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - if (rsq <= cutneighsq[itype][jtype]) { - if (molecular) { - if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; - if (which == 0) neighptr[n++] = j; - else if (domain->minimum_image_check(delx,dely,delz)) - neighptr[n++] = j; - else if (which > 0) neighptr[n++] = j ^ (which << SBBITS); - } else neighptr[n++] = j; - } - } - // loop over all local atoms in other bins in "subphase" of stencil + // loop over all local atoms in the current stencil "subphase" for (k = nstencil_ssa[subphase]; k < nstencil_ssa[subphase+1]; k++) { - for (j = binhead[ibin+stencil[k]]; j >= 0; j = bins[j]) { + const int jbin = ibin+stencil[k]; + if (jbin != ibin) j = binhead[jbin]; + else j = bins[i]; // same bin as i, so start just past i in the bin + for (; j >= 0; j = bins[j]) { jtype = type[j]; if (exclude && exclusion(i,j,itype,jtype,mask,molecule)) continue; delx = xtmp - x[j][0]; diff --git a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp index 5df65918d3..451381c104 100644 --- a/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_2d_newton_ssa.cpp @@ -43,6 +43,14 @@ void NStencilHalfBin2dNewtonSSA::create() { int i,j,pos = 0; nstencil_ssa[0] = 0; // redundant info, but saves a conditional + + // Include the centroid at the start. + // It will be handled as part of Subphase 0. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; + // Subphase 0: upper right front bins (red) for (j = 0; j <= sy; j++) for (i = 0; i <= sx; i++) @@ -101,11 +109,5 @@ void NStencilHalfBin2dNewtonSSA::create() } // nstencil_ssa[8] = pos; - // Also, include the centroid for the AIR ghosts. - stencilxyz[pos][0] = 0; - stencilxyz[pos][1] = 0; - stencilxyz[pos][2] = 0; - stencil[pos++] = 0; - nstencil = pos; // record where full stencil ends } diff --git a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp index 3b1c85bdc1..cdd3b8856f 100644 --- a/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp +++ b/src/USER-DPD/nstencil_half_bin_3d_newton_ssa.cpp @@ -43,6 +43,14 @@ void NStencilHalfBin3dNewtonSSA::create() { int i,j,k,pos = 0; nstencil_ssa[0] = 0; // redundant info, but saves a conditional + + // Include the centroid at the start. + // It will be handled as part of Subphase 0. + stencilxyz[pos][0] = 0; + stencilxyz[pos][1] = 0; + stencilxyz[pos][2] = 0; + stencil[pos++] = 0; + // Subphase 0: upper right front bins (red) for (k = 0; k <= sz; k++) for (j = 0; j <= sy; j++) @@ -141,11 +149,5 @@ void NStencilHalfBin3dNewtonSSA::create() } //nstencil_ssa[8] = pos; - // Also, include the centroid for the AIR ghosts. - stencilxyz[pos][0] = 0; - stencilxyz[pos][1] = 0; - stencilxyz[pos][2] = 0; - stencil[pos++] = 0; - nstencil = pos; // record where full stencil ends } From 19ffe5931529b9c49cf9bc656c2e9fa01248aa3c Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 00:32:14 -0500 Subject: [PATCH 147/439] USER-DPD: fix typo in NPairHalfBinNewtonSSA::build(): sz1 instead of sx1 Luckily, no real change, since sz1 and sx1 are normally identical. --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 14095bf349..ab439d3731 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -153,7 +153,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) int workItem = 0; for (zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (ybin = lbinylo + yoff - ns_ssa->sy; ybin < lbinyhi; ybin += sy1) { - for (xbin = lbinxlo + xoff - ns_ssa->sx; xbin < lbinxhi; xbin += sz1) { + for (xbin = lbinxlo + xoff - ns_ssa->sx; xbin < lbinxhi; xbin += sx1) { if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); ssa_itemLoc[workPhase][workItem] = inum; // record where workItem starts in ilist From 5c6e7b12c647a21d45e8d6460e53a5ff64f277d6 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 01:09:02 -0500 Subject: [PATCH 148/439] BUGFIX: fix a copy-o in build_Item_Ghost(): xbin2, etc. should be an int xbin2, ybin2, and zbin2 are temporary integer bin coordinates, not floats! --- src/KOKKOS/npair_kokkos.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index 4f17835717..c750918695 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -724,9 +724,9 @@ void NeighborKokkosExecute:: const int ybin = binxyz[1]; const int zbin = binxyz[2]; for (int k = 0; k < nstencil; k++) { - const X_FLOAT xbin2 = xbin + stencilxyz(k,0); - const X_FLOAT ybin2 = ybin + stencilxyz(k,1); - const X_FLOAT zbin2 = zbin + stencilxyz(k,2); + const int xbin2 = xbin + stencilxyz(k,0); + const int ybin2 = ybin + stencilxyz(k,1); + const int zbin2 = zbin + stencilxyz(k,2); if (xbin2 < 0 || xbin2 >= mbinx || ybin2 < 0 || ybin2 >= mbiny || zbin2 < 0 || zbin2 >= mbinz) continue; From 01d0a5c4a210617fb47b9aa85a79eeccd715fa5f Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 01:38:55 -0500 Subject: [PATCH 149/439] BUGFIX: use Kokkos::atomic_fetch_max() to avoid a race on new_maxneighs --- src/KOKKOS/npair_kokkos.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index c750918695..5bfa147def 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -422,10 +422,10 @@ void NeighborKokkosExecute:: neigh_list.d_numneigh(i) = n; - if(n >= neigh_list.maxneighs) { + if(n > neigh_list.maxneighs) { resize() = 1; - if(n >= new_maxneighs()) new_maxneighs() = n; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } neigh_list.d_ilist(i) = i; @@ -632,10 +632,10 @@ void NeighborKokkosExecute::build_ItemCuda(typename Kokkos::TeamPoli neigh_list.d_ilist(i) = i; } - if(n >= neigh_list.maxneighs) { + if(n > neigh_list.maxneighs) { resize() = 1; - if(n >= new_maxneighs()) new_maxneighs() = n; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } } } @@ -755,10 +755,10 @@ void NeighborKokkosExecute:: neigh_list.d_numneigh(i) = n; - if(n >= neigh_list.maxneighs) { + if(n > neigh_list.maxneighs) { resize() = 1; - if(n >= new_maxneighs()) new_maxneighs() = n; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } neigh_list.d_ilist(i) = i; } From 8065d967612a04ce0f6e3f8286d7c66fe1e48f0d Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 18 Feb 2017 03:14:32 -0500 Subject: [PATCH 150/439] USER-DPD: first attempt at npair_ssa_kokkos... It compiles! --- src/KOKKOS/npair_ssa_kokkos.cpp | 539 ++++++++++++++++++++++++++++++++ src/KOKKOS/npair_ssa_kokkos.h | 334 ++++++++++++++++++++ 2 files changed, 873 insertions(+) create mode 100644 src/KOKKOS/npair_ssa_kokkos.cpp create mode 100644 src/KOKKOS/npair_ssa_kokkos.h diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp new file mode 100644 index 0000000000..752fc0c938 --- /dev/null +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -0,0 +1,539 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + James Larentzos and Timothy I. Mattox (Engility Corporation) +------------------------------------------------------------------------- */ + +#include "npair_ssa_kokkos.h" +#include "neigh_list.h" +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "domain_kokkos.h" +#include "neighbor_kokkos.h" +#include "nbin_ssa_kokkos.h" +#include "nstencil_ssa.h" +#include "error.h" + +namespace LAMMPS_NS { + +/* ---------------------------------------------------------------------- */ + +template +NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27) +{ +} + +/* ---------------------------------------------------------------------- + copy needed info from Neighbor class to this build class + ------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::copy_neighbor_info() +{ + NPair::copy_neighbor_info(); + + NeighborKokkos* neighborKK = (NeighborKokkos*) neighbor; + + // general params + + k_cutneighsq = neighborKK->k_cutneighsq; + + // exclusion info + + k_ex1_type = neighborKK->k_ex1_type; + k_ex2_type = neighborKK->k_ex2_type; + k_ex_type = neighborKK->k_ex_type; + k_ex1_group = neighborKK->k_ex1_group; + k_ex2_group = neighborKK->k_ex2_group; + k_ex1_bit = neighborKK->k_ex1_bit; + k_ex2_bit = neighborKK->k_ex2_bit; + k_ex_mol_group = neighborKK->k_ex_mol_group; + k_ex_mol_bit = neighborKK->k_ex_mol_bit; +} + +/* ---------------------------------------------------------------------- + copy per-atom and per-bin vectors from NBinSSAKokkos class to this build class + ------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::copy_bin_info() +{ + NPair::copy_bin_info(); + + NBinSSAKokkos* nbKK = dynamic_cast*>(nb); + if (!nbKK) error->one(FLERR, "NBin wasn't a NBinSSAKokkos object"); + + atoms_per_bin = nbKK->atoms_per_bin; + k_bincount = nbKK->k_bincount; + k_bins = nbKK->k_bins; + + ghosts_per_gbin = nbKK->ghosts_per_gbin; + k_gbincount = nbKK->k_gbincount; + k_gbins = nbKK->k_gbins; + + lbinxlo = nbKK->d_lbinxlo(); + lbinxhi = nbKK->d_lbinxhi(); + lbinylo = nbKK->d_lbinylo(); + lbinyhi = nbKK->d_lbinyhi(); + lbinzlo = nbKK->d_lbinzlo(); + lbinzhi = nbKK->d_lbinzhi(); +} + +/* ---------------------------------------------------------------------- + copy needed info from NStencil class to this build class + ------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::copy_stencil_info() +{ + NPair::copy_stencil_info(); + + nstencil = ns->nstencil; + + int maxstencil = ns->get_maxstencil(); + + k_stencil = DAT::tdual_int_1d("NPairSSAKokkos:stencil",maxstencil); + for (int k = 0; k < maxstencil; k++) { + k_stencil.h_view(k) = ns->stencil[k]; + } + k_stencil.modify(); + k_stencil.sync(); + k_stencilxyz = DAT::tdual_int_1d_3("NPairSSAKokkos:stencilxyz",maxstencil); + for (int k = 0; k < maxstencil; k++) { + k_stencilxyz.h_view(k,0) = ns->stencilxyz[k][0]; + k_stencilxyz.h_view(k,1) = ns->stencilxyz[k][1]; + k_stencilxyz.h_view(k,2) = ns->stencilxyz[k][2]; + } + k_stencilxyz.modify(); + k_stencilxyz.sync(); + + NStencilSSA *ns_ssa = dynamic_cast(ns); + if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object"); + + k_nstencil_ssa = DAT::tdual_int_1d("NPairSSAKokkos:nstencil_ssa",8); + for (int k = 0; k < 8; ++k) { + k_nstencil_ssa.h_view(k) = ns_ssa->nstencil_ssa[k]; + } + k_nstencil_ssa.modify(); + k_nstencil_ssa.sync(); + sx1 = ns_ssa->sx + 1; + sy1 = ns_ssa->sy + 1; + sz1 = ns_ssa->sz + 1; +} + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int NPairSSAKokkosExecute::find_special(const int &i, const int &j) const +{ + const int n1 = nspecial(i,0); + const int n2 = nspecial(i,1); + const int n3 = nspecial(i,2); + + for (int k = 0; k < n3; k++) { + if (special(i,k) == tag(j)) { + if (k < n1) { + if (special_flag[1] == 0) return -1; + else if (special_flag[1] == 1) return 0; + else return 1; + } else if (k < n2) { + if (special_flag[2] == 0) return -1; + else if (special_flag[2] == 1) return 0; + else return 2; + } else { + if (special_flag[3] == 0) return -1; + else if (special_flag[3] == 1) return 0; + else return 3; + } + } + } + return 0; +}; + +/* ---------------------------------------------------------------------- */ + +template +KOKKOS_INLINE_FUNCTION +int NPairSSAKokkosExecute::exclusion(const int &i,const int &j, + const int &itype,const int &jtype) const +{ + int m; + + if (nex_type && ex_type(itype,jtype)) return 1; + + if (nex_group) { + for (m = 0; m < nex_group; m++) { + if (mask(i) & ex1_bit(m) && mask(j) & ex2_bit(m)) return 1; + if (mask(i) & ex2_bit(m) && mask(j) & ex1_bit(m)) return 1; + } + } + + if (nex_mol) { + for (m = 0; m < nex_mol; m++) + if (mask(i) & ex_mol_bit(m) && mask(j) & ex_mol_bit(m) && + molecule(i) == molecule(j)) return 1; + } + + return 0; +} + +/* ---------------------------------------------------------------------- */ + + +/* ---------------------------------------------------------------------- + binned neighbor list construction with full Newton's 3rd law + for use by Shardlow Spliting Algorithm + each owned atom i checks its own bin and other bins in Newton stencil + every pair stored exactly once by some processor +------------------------------------------------------------------------- */ + +template +void NPairSSAKokkos::build(NeighList *list_) +{ + NeighListKokkos* list = (NeighListKokkos*) list_; + const int nlocal = includegroup?atom->nfirst:atom->nlocal; + const int nl_size = (nlocal + atom->nghost) * 4; + list->grow(nl_size); // Make special larger SSA neighbor list + + ssa_phaseCt = sz1*sy1*sx1; + + int xbin = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; + int ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; + int zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; + int phaseLenEstimate = xbin*ybin*zbin; + + if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { + k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); + ssa_phaseLen = k_ssa_phaseLen.view(); + } + if ((ssa_phaseCt > (int) k_ssa_itemLoc.dimension_0()) || + (phaseLenEstimate > (int) k_ssa_itemLoc.dimension_1())) { + k_ssa_itemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLoc",ssa_phaseCt,phaseLenEstimate); + ssa_itemLoc = k_ssa_itemLoc.view(); + k_ssa_itemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLen",ssa_phaseCt,phaseLenEstimate); + ssa_itemLen = k_ssa_itemLen.view(); + } + + NPairSSAKokkosExecute + data(*list, + k_cutneighsq.view(), + k_bincount.view(), + k_bins.view(), + k_gbincount.view(), + k_gbins.view(), + lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi, + nstencil, sx1, sy1, sz1, + k_stencil.view(), + k_stencilxyz.view(), + k_nstencil_ssa.view(), + ssa_phaseCt, + k_ssa_phaseLen.view(), + k_ssa_itemLoc.view(), + k_ssa_itemLen.view(), + nlocal, + atomKK->k_x.view(), + atomKK->k_type.view(), + atomKK->k_mask.view(), + atomKK->k_molecule.view(), + atomKK->k_tag.view(), + atomKK->k_special.view(), + atomKK->k_nspecial.view(), + atomKK->molecular, + nbinx,nbiny,nbinz,mbinx,mbiny,mbinz,mbinxlo,mbinylo,mbinzlo, + bininvx,bininvy,bininvz, + exclude, nex_type, + k_ex1_type.view(), + k_ex2_type.view(), + k_ex_type.view(), + nex_group, + k_ex1_group.view(), + k_ex2_group.view(), + k_ex1_bit.view(), + k_ex2_bit.view(), + nex_mol, + k_ex_mol_group.view(), + k_ex_mol_bit.view(), + bboxhi,bboxlo, + domain->xperiodic,domain->yperiodic,domain->zperiodic, + domain->xprd_half,domain->yprd_half,domain->zprd_half); + + k_cutneighsq.sync(); + k_ex1_type.sync(); + k_ex2_type.sync(); + k_ex_type.sync(); + k_ex1_group.sync(); + k_ex2_group.sync(); + k_ex1_bit.sync(); + k_ex2_bit.sync(); + k_ex_mol_group.sync(); + k_ex_mol_bit.sync(); + k_bincount.sync(); + k_bins.sync(); + k_gbincount.sync(); + k_gbins.sync(); + atomKK->sync(Device,X_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK); + + data.special_flag[0] = special_flag[0]; + data.special_flag[1] = special_flag[1]; + data.special_flag[2] = special_flag[2]; + data.special_flag[3] = special_flag[3]; + + data.h_resize()=1; + while(data.h_resize()) { + data.h_new_maxneighs() = list->maxneighs; + data.h_resize() = 0; + + Kokkos::deep_copy(data.resize, data.h_resize); + Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); + +#ifdef NOTYET + NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); + Kokkos::parallel_for(nall, f); +#endif + data.build_locals(); + data.build_ghosts(); + + DeviceType::fence(); + deep_copy(data.h_resize, data.resize); + + if(data.h_resize()) { + deep_copy(data.h_new_maxneighs, data.new_maxneighs); + list->maxneighs = data.h_new_maxneighs() * 1.2; + list->d_neighbors = typename ArrayTypes::t_neighbors_2d("neighbors", list->d_neighbors.dimension_0(), list->maxneighs); + data.neigh_list.d_neighbors = list->d_neighbors; + data.neigh_list.maxneighs = list->maxneighs; + } + } + + k_ssa_phaseLen.modify(); + k_ssa_itemLoc.modify(); + k_ssa_itemLen.modify(); + + list->k_ilist.template modify(); +} + + +template +void NPairSSAKokkosExecute::build_locals() +{ + int n = 0; + int which = 0; + int inum = 0; + + int workPhase = 0; + // loop over bins with local atoms, storing half of the neighbors + for (int zoff = sz1 - 1; zoff >= 0; --zoff) { + for (int yoff = sy1 - 1; yoff >= 0; --yoff) { + for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + int workItem = 0; + for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { + for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { + for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { +// if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); + d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist + + for (int subphase = 0; subphase < 4; subphase++) { + int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); + int s_xbin = xbin + ((subphase & 0x1) ? sx1 - 1 : 0); + if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; + if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; + + int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; + for (int il = 0; il < c_bincount(ibin); ++il) { + const int i = c_bins(ibin, il); + n = 0; + + const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum); + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + const int itype = type(i); + + const typename ArrayTypes::t_int_1d_const_um stencil + = d_stencil; + + // loop over all local atoms in the current stencil "subphase" + for (int k = d_nstencil_ssa(subphase); k < d_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+stencil(k); + int jl; + if (jbin != ibin) jl = 0; + else jl = il + 1; // same bin as i, so start just past i in the bin + for (; jl < c_bincount(jbin); ++jl) { + const int j = c_bins(jbin, jl); + const int jtype = type(j); + if(exclude && exclusion(i,j,itype,jtype)) continue; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if(rsq <= cutneighsq(itype,jtype)) { + if (molecular) { + if (!moltemplate) + which = find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0){ + if(n 0) { + if(n 0) { + neigh_list.d_numneigh(inum) = n; + neigh_list.d_ilist(inum++) = i; + if(n > neigh_list.maxneighs) { + resize() = 1; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + } + } + } + } + // record where workItem ends in ilist + d_ssa_itemLen(workPhase,workItem) = inum - d_ssa_itemLoc(workPhase,workItem); + if (d_ssa_itemLen(workPhase,workItem) > 0) workItem++; + } + } + } + + // record where workPhase ends + d_ssa_phaseLen(workPhase++) = workItem; + } + } + } + +//FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); + + neigh_list.inum = inum; //FIXME +} + + +template +void NPairSSAKokkosExecute::build_ghosts() +{ + int n = 0; + int which = 0; + int inum = neigh_list.inum; + int gnum = 0; + neigh_list.AIRct_ssa[0] = inum; //FIXME + + // loop over AIR ghost atoms, storing their local neighbors + // since these are ghosts, must check if stencil bin is out of bounds + for (int airnum = 1; airnum <= 7; airnum++) { + int locAIRct = 0; + for (int il = 0; il < c_gbincount(airnum); ++il) { + const int i = c_gbins(airnum, il); + n = 0; + + const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum + gnum); + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + const int itype = type(i); + + const typename ArrayTypes::t_int_1d_const_um stencil + = d_stencil; + + int loc[3]; + const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + + // loop over AIR ghost atoms in all bins in "full" stencil + // Note: the non-AIR ghost atoms have already been filtered out + for (int k = 0; k < nstencil; k++) { + int xbin2 = loc[0] + d_stencilxyz(k,0); + int ybin2 = loc[1] + d_stencilxyz(k,1); + int zbin2 = loc[2] + d_stencilxyz(k,2); + // Skip it if this bin is outside the extent of local bins + if (xbin2 < lbinxlo || xbin2 >= lbinxhi || + ybin2 < lbinylo || ybin2 >= lbinyhi || + zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; + const int jbin = ibin+stencil(k); + for (int jl = 0; jl < c_bincount(jbin); ++jl) { + const int j = c_bins(jbin, jl); + const int jtype = type(j); + if(exclude && exclusion(i,j,itype,jtype)) continue; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; + if(rsq <= cutneighsq(itype,jtype)) { + if (molecular) { + if (!moltemplate) + which = find_special(i,j); + /* else if (imol >= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0){ + if(n 0) { + if(n 0) { + neigh_list.d_numneigh(inum + gnum) = n; + neigh_list.d_ilist(inum + (gnum++)) = i; + if(n > neigh_list.maxneighs) { + resize() = 1; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + } + ++locAIRct; + } + } + neigh_list.AIRct_ssa[airnum] = locAIRct; //FIXME + } + neigh_list.gnum = gnum; //FIXME +} + +} + +namespace LAMMPS_NS { +template class NPairSSAKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class NPairSSAKokkos; +#endif +} diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h new file mode 100644 index 0000000000..a656fe32ba --- /dev/null +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -0,0 +1,334 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef NPAIR_CLASS + +typedef NPairSSAKokkos NPairSSAKokkosHost; +NPairStyle(half/bin/newton/ssa/kk/host, + NPairSSAKokkosHost, + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_HOST) + +typedef NPairSSAKokkos NPairSSAKokkosDevice; +NPairStyle(half/bin/newton/ssa/kk/device, + NPairSSAKokkosDevice, + NP_HALF | NP_BIN | NP_NEWTON | NP_ORTHO | NP_SSA | NP_GHOST | NP_KOKKOS_DEVICE) + +#else + +#ifndef LMP_NPAIR_SSA_KOKKOS_H +#define LMP_NPAIR_SSA_KOKKOS_H + +#include "npair.h" +#include "neigh_list_kokkos.h" + +namespace LAMMPS_NS { + +template +class NPairSSAKokkos : public NPair { + public: + typedef ArrayTypes AT; + + // SSA Work plan data structures + int ssa_phaseCt; + DAT::tdual_int_1d k_ssa_phaseLen; + DAT::tdual_int_2d k_ssa_itemLoc; + DAT::tdual_int_2d k_ssa_itemLen; + typename AT::t_int_1d ssa_phaseLen; + typename AT::t_int_2d ssa_itemLoc; + typename AT::t_int_2d ssa_itemLen; + + NPairSSAKokkos(class LAMMPS *); + ~NPairSSAKokkos() {} + void copy_neighbor_info(); + void copy_bin_info(); + void copy_stencil_info(); + void build(class NeighList *); + private: + // data from Neighbor class + + DAT::tdual_xfloat_2d k_cutneighsq; + + // exclusion data from Neighbor class + + DAT::tdual_int_1d k_ex1_type,k_ex2_type; + DAT::tdual_int_2d k_ex_type; + DAT::tdual_int_1d k_ex1_group,k_ex2_group; + DAT::tdual_int_1d k_ex1_bit,k_ex2_bit; + DAT::tdual_int_1d k_ex_mol_group; + DAT::tdual_int_1d k_ex_mol_bit; + + // data from NBinSSA class + + int atoms_per_bin; + DAT::tdual_int_1d k_bincount; + DAT::tdual_int_2d k_bins; + int ghosts_per_gbin; + DAT::tdual_int_1d k_gbincount; + DAT::tdual_int_2d k_gbins; + int lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi; + + // data from NStencilSSA class + + int nstencil; + DAT::tdual_int_1d k_stencil; // # of J neighs for each I + DAT::tdual_int_1d_3 k_stencilxyz; + DAT::tdual_int_1d k_nstencil_ssa; + int sx1, sy1, sz1; +}; + +template +class NPairSSAKokkosExecute +{ + typedef ArrayTypes AT; + + public: + NeighListKokkos neigh_list; + + // data from Neighbor class + + const typename AT::t_xfloat_2d_randomread cutneighsq; + + // exclusion data from Neighbor class + + const int exclude; + + const int nex_type; + const typename AT::t_int_1d_const ex1_type,ex2_type; + const typename AT::t_int_2d_const ex_type; + + const int nex_group; + const typename AT::t_int_1d_const ex1_group,ex2_group; + const typename AT::t_int_1d_const ex1_bit,ex2_bit; + + const int nex_mol; + const typename AT::t_int_1d_const ex_mol_group; + const typename AT::t_int_1d_const ex_mol_bit; + + // data from NBinSSA class + + const typename AT::t_int_1d bincount; + const typename AT::t_int_1d_const c_bincount; + typename AT::t_int_2d bins; + typename AT::t_int_2d_const c_bins; + const typename AT::t_int_1d gbincount; + const typename AT::t_int_1d_const c_gbincount; + typename AT::t_int_2d gbins; + typename AT::t_int_2d_const c_gbins; + const int lbinxlo, lbinxhi, lbinylo, lbinyhi, lbinzlo, lbinzhi; + + + // data from NStencil class + + const int nstencil; + const int sx1, sy1, sz1; + typename AT::t_int_1d d_stencil; // # of J neighs for each I + typename AT::t_int_1d_3 d_stencilxyz; + typename AT::t_int_1d d_nstencil_ssa; + + // data from Atom class + + const typename AT::t_x_array_randomread x; + const typename AT::t_int_1d_const type,mask; + const typename AT::t_tagint_1d_const molecule; + const typename AT::t_tagint_1d_const tag; + const typename AT::t_tagint_2d_const special; + const typename AT::t_int_2d_const nspecial; + const int molecular; + int moltemplate; + + int special_flag[4]; + + const int nbinx,nbiny,nbinz; + const int mbinx,mbiny,mbinz; + const int mbinxlo,mbinylo,mbinzlo; + const X_FLOAT bininvx,bininvy,bininvz; + X_FLOAT bboxhi[3],bboxlo[3]; + + const int nlocal; + + typename AT::t_int_scalar resize; + typename AT::t_int_scalar new_maxneighs; + typename ArrayTypes::t_int_scalar h_resize; + typename ArrayTypes::t_int_scalar h_new_maxneighs; + + const int xperiodic, yperiodic, zperiodic; + const int xprd_half, yprd_half, zprd_half; + + // SSA Work plan data structures + int ssa_phaseCt; + typename AT::t_int_1d d_ssa_phaseLen; + typename AT::t_int_2d d_ssa_itemLoc; + typename AT::t_int_2d d_ssa_itemLen; + + NPairSSAKokkosExecute( + const NeighListKokkos &_neigh_list, + const typename AT::t_xfloat_2d_randomread &_cutneighsq, + const typename AT::t_int_1d &_bincount, + const typename AT::t_int_2d &_bins, + const typename AT::t_int_1d &_gbincount, + const typename AT::t_int_2d &_gbins, + const int _lbinxlo, const int _lbinxhi, + const int _lbinylo, const int _lbinyhi, + const int _lbinzlo, const int _lbinzhi, + const int _nstencil, const int _sx1, const int _sy1, const int _sz1, + const typename AT::t_int_1d &_d_stencil, + const typename AT::t_int_1d_3 &_d_stencilxyz, + const typename AT::t_int_1d &_d_nstencil_ssa, + const int _ssa_phaseCt, + const typename AT::t_int_1d &_d_ssa_phaseLen, + const typename AT::t_int_2d &_d_ssa_itemLoc, + const typename AT::t_int_2d &_d_ssa_itemLen, + const int _nlocal, + const typename AT::t_x_array_randomread &_x, + const typename AT::t_int_1d_const &_type, + const typename AT::t_int_1d_const &_mask, + const typename AT::t_tagint_1d_const &_molecule, + const typename AT::t_tagint_1d_const &_tag, + const typename AT::t_tagint_2d_const &_special, + const typename AT::t_int_2d_const &_nspecial, + const int &_molecular, + const int & _nbinx,const int & _nbiny,const int & _nbinz, + const int & _mbinx,const int & _mbiny,const int & _mbinz, + const int & _mbinxlo,const int & _mbinylo,const int & _mbinzlo, + const X_FLOAT &_bininvx,const X_FLOAT &_bininvy,const X_FLOAT &_bininvz, + const int & _exclude,const int & _nex_type, + const typename AT::t_int_1d_const & _ex1_type, + const typename AT::t_int_1d_const & _ex2_type, + const typename AT::t_int_2d_const & _ex_type, + const int & _nex_group, + const typename AT::t_int_1d_const & _ex1_group, + const typename AT::t_int_1d_const & _ex2_group, + const typename AT::t_int_1d_const & _ex1_bit, + const typename AT::t_int_1d_const & _ex2_bit, + const int & _nex_mol, + const typename AT::t_int_1d_const & _ex_mol_group, + const typename AT::t_int_1d_const & _ex_mol_bit, + const X_FLOAT *_bboxhi, const X_FLOAT* _bboxlo, + const int & _xperiodic, const int & _yperiodic, const int & _zperiodic, + const int & _xprd_half, const int & _yprd_half, const int & _zprd_half): + neigh_list(_neigh_list), cutneighsq(_cutneighsq), + bincount(_bincount),c_bincount(_bincount),bins(_bins),c_bins(_bins), + gbincount(_gbincount),c_gbincount(_gbincount),gbins(_gbins),c_gbins(_gbins), + lbinxlo(_lbinxlo),lbinxhi(_lbinxhi), + lbinylo(_lbinylo),lbinyhi(_lbinyhi), + lbinzlo(_lbinzlo),lbinzhi(_lbinzhi), + nstencil(_nstencil),sx1(_sx1),sy1(_sy1),sz1(_sz1), + d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),d_nstencil_ssa(_d_nstencil_ssa), + ssa_phaseCt(_ssa_phaseCt), + d_ssa_phaseLen(_d_ssa_phaseLen), + d_ssa_itemLoc(_d_ssa_itemLoc), + d_ssa_itemLen(_d_ssa_itemLen), + nlocal(_nlocal), + x(_x),type(_type),mask(_mask),molecule(_molecule), + tag(_tag),special(_special),nspecial(_nspecial),molecular(_molecular), + nbinx(_nbinx),nbiny(_nbiny),nbinz(_nbinz), + mbinx(_mbinx),mbiny(_mbiny),mbinz(_mbinz), + mbinxlo(_mbinxlo),mbinylo(_mbinylo),mbinzlo(_mbinzlo), + bininvx(_bininvx),bininvy(_bininvy),bininvz(_bininvz), + exclude(_exclude),nex_type(_nex_type), + ex1_type(_ex1_type),ex2_type(_ex2_type),ex_type(_ex_type), + nex_group(_nex_group), + ex1_group(_ex1_group),ex2_group(_ex2_group), + ex1_bit(_ex1_bit),ex2_bit(_ex2_bit),nex_mol(_nex_mol), + ex_mol_group(_ex_mol_group),ex_mol_bit(_ex_mol_bit), + xperiodic(_xperiodic),yperiodic(_yperiodic),zperiodic(_zperiodic), + xprd_half(_xprd_half),yprd_half(_yprd_half),zprd_half(_zprd_half) { + + if (molecular == 2) moltemplate = 1; + else moltemplate = 0; + + bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2]; + bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2]; + + resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize"); +#ifndef KOKKOS_USE_CUDA_UVM + h_resize = Kokkos::create_mirror_view(resize); +#else + h_resize = resize; +#endif + h_resize() = 1; + new_maxneighs = typename AT:: + t_int_scalar("NeighborKokkosFunctor::new_maxneighs"); +#ifndef KOKKOS_USE_CUDA_UVM + h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs); +#else + h_new_maxneighs = new_maxneighs; +#endif + h_new_maxneighs() = neigh_list.maxneighs; + }; + + ~NPairSSAKokkosExecute() {neigh_list.clean_copy();}; + + void build_locals(); + void build_ghosts(); + + KOKKOS_INLINE_FUNCTION + int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const + { + int ix,iy,iz; + + if (x >= bboxhi[0]) + ix = static_cast ((x-bboxhi[0])*bininvx) + nbinx; + else if (x >= bboxlo[0]) { + ix = static_cast ((x-bboxlo[0])*bininvx); + ix = MIN(ix,nbinx-1); + } else + ix = static_cast ((x-bboxlo[0])*bininvx) - 1; + + if (y >= bboxhi[1]) + iy = static_cast ((y-bboxhi[1])*bininvy) + nbiny; + else if (y >= bboxlo[1]) { + iy = static_cast ((y-bboxlo[1])*bininvy); + iy = MIN(iy,nbiny-1); + } else + iy = static_cast ((y-bboxlo[1])*bininvy) - 1; + + if (z >= bboxhi[2]) + iz = static_cast ((z-bboxhi[2])*bininvz) + nbinz; + else if (z >= bboxlo[2]) { + iz = static_cast ((z-bboxlo[2])*bininvz); + iz = MIN(iz,nbinz-1); + } else + iz = static_cast ((z-bboxlo[2])*bininvz) - 1; + + i[0] = ix - mbinxlo; + i[1] = iy - mbinylo; + i[2] = iz - mbinzlo; + + return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo); + } + + KOKKOS_INLINE_FUNCTION + int exclusion(const int &i,const int &j, const int &itype,const int &jtype) const; + + KOKKOS_INLINE_FUNCTION + int find_special(const int &i, const int &j) const; + + KOKKOS_INLINE_FUNCTION + int minimum_image_check(double dx, double dy, double dz) const { + if (xperiodic && fabs(dx) > xprd_half) return 1; + if (yperiodic && fabs(dy) > yprd_half) return 1; + if (zperiodic && fabs(dz) > zprd_half) return 1; + return 0; + } + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ From b27cc8f474e1a1284d242d209e5fa3ba0e77c5f7 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 20 Feb 2017 14:09:11 -0500 Subject: [PATCH 151/439] USER-DPD: use LAMBDA instead of functor for ghost binning in nbin_ssa_kokkos --- src/KOKKOS/nbin_ssa_kokkos.cpp | 32 +++++++++++--------------------- src/KOKKOS/nbin_ssa_kokkos.h | 18 ------------------ 2 files changed, 11 insertions(+), 39 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 6ed8e9f3e4..32a77119de 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -122,9 +122,17 @@ void NBinSSAKokkos::bin_atoms() subhi_[1] = domain->subhi[1]; subhi_[2] = domain->subhi[2]; - NPairSSAKokkosBinGhostsFunctor f(*this); - - Kokkos::parallel_for(atom->nghost, f); + Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { + const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); + if (iAIR > 0) { // include only ghost atoms in an AIR + const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); + if(ac < (int) gbins.dimension_1()) { + gbins(iAIR, ac) = i; + } else { + d_resize() = 1; + } + } + }); DeviceType::fence(); deep_copy(h_resize, d_resize); @@ -184,24 +192,6 @@ void NBinSSAKokkos::bin_atoms() /* ---------------------------------------------------------------------- */ -template -KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::binGhostsItem(const int &i_) const -{ - const int i = i_ + atom->nlocal; - const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); - if (iAIR > 0) { // include only ghost atoms in an AIR - const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); - if(ac < (int) gbins.dimension_1()) { - gbins(iAIR, ac) = i; - } else { - d_resize() = 1; - } - } -} - -/* ---------------------------------------------------------------------- */ - template KOKKOS_INLINE_FUNCTION void NBinSSAKokkos::binAtomsItem(const int &i) const diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index a16cb2d0b7..488c1034f5 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -77,9 +77,6 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binAtomsItem(const int &i) const; - KOKKOS_INLINE_FUNCTION - void binGhostsItem(const int &i) const; - /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number ------------------------------------------------------------------------- */ @@ -153,21 +150,6 @@ class NBinSSAKokkos : public NBinStandard { double sublo_[3], subhi_[3]; }; -template -struct NPairSSAKokkosBinGhostsFunctor { - typedef DeviceType device_type; - - const NBinSSAKokkos c; - - NPairSSAKokkosBinGhostsFunctor(const NBinSSAKokkos &_c): - c(_c) {}; - ~NPairSSAKokkosBinGhostsFunctor() {} - KOKKOS_INLINE_FUNCTION - void operator() (const int & i) const { - c.binGhostsItem(i); - } -}; - template struct NPairSSAKokkosBinAtomsFunctor { typedef DeviceType device_type; From 1db62a57b5ddbd579f1040d977ee659b2c377f89 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:17:49 -0500 Subject: [PATCH 152/439] USER-DPD: pair_dpd_fdt_energy_kokkos: enable STACKPARAMS specialization --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 117 ++++++++++++++-------- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 24 ++--- 2 files changed, 89 insertions(+), 52 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 84a489bcc3..aaf638fac3 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -49,7 +49,6 @@ PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : execution_space = ExecutionSpaceFromDevice::space; datamask_read = EMPTY_MASK; datamask_modify = EMPTY_MASK; - STACKPARAMS = 0; } /* ---------------------------------------------------------------------- */ @@ -171,21 +170,41 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (splitFDT_flag) { if (!a0_is_zero) { - if (neighflag == HALF) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } - } else if (neighflag == HALFTHREAD) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } } @@ -209,21 +228,41 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) // loop over neighbors of my atoms - if (neighflag == HALF) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } - } else if (neighflag == HALFTHREAD) { - if (newton_pair) { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); - } else { - if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); - else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } @@ -270,9 +309,9 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyZero, con } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii, EV_FLOAT& ev) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii, EV_FLOAT& ev) const { // The f array is atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; @@ -346,17 +385,17 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSplit, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairDPDfdtEnergyComputeSplit(), ii, ev); + this->template operator()(TagPairDPDfdtEnergyComputeSplit(), ii, ev); } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii, EV_FLOAT& ev) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii, EV_FLOAT& ev) const { // These array are atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; @@ -503,11 +542,11 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo } template -template +template KOKKOS_INLINE_FUNCTION -void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii) const { +void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNoSplit, const int &ii) const { EV_FLOAT ev; - this->template operator()(TagPairDPDfdtEnergyComputeNoSplit(), ii, ev); + this->template operator()(TagPairDPDfdtEnergyComputeNoSplit(), ii, ev); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 7d1749eb94..9689712273 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -32,10 +32,10 @@ namespace LAMMPS_NS { struct TagPairDPDfdtEnergyZero{}; -template +template struct TagPairDPDfdtEnergyComputeSplit{}; -template +template struct TagPairDPDfdtEnergyComputeNoSplit{}; template @@ -54,21 +54,21 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { KOKKOS_INLINE_FUNCTION void operator()(TagPairDPDfdtEnergyZero, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeSplit, const int&, EV_FLOAT&) const; + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeSplit, const int&) const; + void operator()(TagPairDPDfdtEnergyComputeSplit, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&, EV_FLOAT&) const; + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&) const; + void operator()(TagPairDPDfdtEnergyComputeNoSplit, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -92,7 +92,6 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { protected: int eflag,vflag; int nlocal,neighflag; - int STACKPARAMS; double dtinvsqrt; double boltz,ftm2v; double special_lj[4]; @@ -102,11 +101,10 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { Kokkos::DualView k_params; typename Kokkos::DualView::t_dev_const_um params; - // hardwired to space for 15 atom types + // hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types params_dpd m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; - F_FLOAT m_cut[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; typename ArrayTypes::t_x_array_randomread x; typename ArrayTypes::t_x_array c_x; typename ArrayTypes::t_v_array_randomread v; From aecafecaa2f89f6db8c90ec5af0db429e736b82e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:21:26 -0500 Subject: [PATCH 153/439] USER-DPD: fix missing host prefixes in AtomVecDPDKokkos::pack_comm --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index f46f284f14..18f63599e4 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -563,10 +563,10 @@ int AtomVecDPDKokkos::pack_comm(int n, int *list, double *buf, buf[m++] = h_x(j,0); buf[m++] = h_x(j,1); buf[m++] = h_x(j,2); - buf[m++] = dpdTheta[j]; - buf[m++] = uCond[j]; - buf[m++] = uMech[j]; - buf[m++] = uChem[j]; + buf[m++] = h_dpdTheta[j]; + buf[m++] = h_uCond[j]; + buf[m++] = h_uMech[j]; + buf[m++] = h_uChem[j]; } } else { if (domain->triclinic == 0) { From 2f04e87d0794c66e9fbe0073690e64f7353cfcec Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:24:18 -0500 Subject: [PATCH 154/439] USER-DPD: make PairDPDfdtEnergyKokkos's rand_pool public so it can be reused --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 9689712273..deb264c37e 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -89,6 +89,15 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { DAT::tdual_efloat_1d k_duCond,k_duMech; + Kokkos::Random_XorShift64_Pool rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + + // RandPoolWrap rand_pool; + // typedef RandWrap rand_type; + + typename ArrayTypes::tdual_ffloat_2d k_cutsq; + typename ArrayTypes::t_ffloat_2d d_cutsq; + protected: int eflag,vflag; int nlocal,neighflag; @@ -125,15 +134,6 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { typename AT::t_int_1d_randomread d_ilist; typename AT::t_int_1d_randomread d_numneigh; - typename ArrayTypes::tdual_ffloat_2d k_cutsq; - typename ArrayTypes::t_ffloat_2d d_cutsq; - - /**/Kokkos::Random_XorShift64_Pool rand_pool; - typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type;/**/ - - /**RandPoolWrap rand_pool; - typedef RandWrap rand_type;/**/ - friend void pair_virial_fdotr_compute(PairDPDfdtEnergyKokkos*); }; From a341a6bca927e84a9fc947e402459466ceded503 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:27:27 -0500 Subject: [PATCH 155/439] USER-DPD: make locals & ghosts use similar SSA work plan data structure Kokkos SSA won't use AIRct_ssa[], but still used for non-Kokkos for now. --- src/KOKKOS/npair_ssa_kokkos.cpp | 31 +++++++++++++++++++++++++------ src/KOKKOS/npair_ssa_kokkos.h | 20 ++++++++++++++++++++ 2 files changed, 45 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 752fc0c938..c70fd0087e 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -31,7 +31,7 @@ namespace LAMMPS_NS { /* ---------------------------------------------------------------------- */ template -NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27) +NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27), ssa_gphaseCt(7) { } @@ -214,6 +214,7 @@ void NPairSSAKokkos::build(NeighList *list_) int ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; int zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; int phaseLenEstimate = xbin*ybin*zbin; + int gphaseLenEstimate = 1; //FIXME make this 4 eventually if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); @@ -227,6 +228,18 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_itemLen = k_ssa_itemLen.view(); } + if (ssa_gphaseCt > (int) k_ssa_gphaseLen.dimension_0()) { + k_ssa_gphaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_gphaseLen",ssa_gphaseCt); + ssa_gphaseLen = k_ssa_gphaseLen.view(); + } + if ((ssa_gphaseCt > (int) k_ssa_gitemLoc.dimension_0()) || + (gphaseLenEstimate > (int) k_ssa_gitemLoc.dimension_1())) { + k_ssa_gitemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLoc",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLoc = k_ssa_gitemLoc.view(); + k_ssa_gitemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLen",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLen = k_ssa_gitemLen.view(); + } + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -243,6 +256,10 @@ void NPairSSAKokkos::build(NeighList *list_) k_ssa_phaseLen.view(), k_ssa_itemLoc.view(), k_ssa_itemLen.view(), + ssa_gphaseCt, + k_ssa_gphaseLen.view(), + k_ssa_gitemLoc.view(), + k_ssa_gitemLen.view(), nlocal, atomKK->k_x.view(), atomKK->k_type.view(), @@ -444,12 +461,13 @@ void NPairSSAKokkosExecute::build_ghosts() int which = 0; int inum = neigh_list.inum; int gnum = 0; - neigh_list.AIRct_ssa[0] = inum; //FIXME // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds - for (int airnum = 1; airnum <= 7; airnum++) { - int locAIRct = 0; + for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { + int airnum = workPhase + 1; + int workItem = 0; //FIXME for now, there is only 1 workItem for each ghost AIR + d_ssa_gitemLoc(workPhase, workItem) = inum + gnum; // record where workItem starts in ilist for (int il = 0; il < c_gbincount(airnum); ++il) { const int i = c_gbins(airnum, il); n = 0; @@ -521,10 +539,11 @@ void NPairSSAKokkosExecute::build_ghosts() resize() = 1; if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); } - ++locAIRct; } } - neigh_list.AIRct_ssa[airnum] = locAIRct; //FIXME + // record where workItem ends in ilist + d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); + if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } neigh_list.gnum = gnum; //FIXME } diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index a656fe32ba..e38d648984 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -47,6 +47,14 @@ class NPairSSAKokkos : public NPair { typename AT::t_int_2d ssa_itemLoc; typename AT::t_int_2d ssa_itemLen; + const int ssa_gphaseCt; + DAT::tdual_int_1d k_ssa_gphaseLen; + DAT::tdual_int_2d k_ssa_gitemLoc; + DAT::tdual_int_2d k_ssa_gitemLen; + typename AT::t_int_1d ssa_gphaseLen; + typename AT::t_int_2d ssa_gitemLoc; + typename AT::t_int_2d ssa_gitemLen; + NPairSSAKokkos(class LAMMPS *); ~NPairSSAKokkos() {} void copy_neighbor_info(); @@ -169,6 +177,10 @@ class NPairSSAKokkosExecute typename AT::t_int_1d d_ssa_phaseLen; typename AT::t_int_2d d_ssa_itemLoc; typename AT::t_int_2d d_ssa_itemLen; + int ssa_gphaseCt; + typename AT::t_int_1d d_ssa_gphaseLen; + typename AT::t_int_2d d_ssa_gitemLoc; + typename AT::t_int_2d d_ssa_gitemLen; NPairSSAKokkosExecute( const NeighListKokkos &_neigh_list, @@ -188,6 +200,10 @@ class NPairSSAKokkosExecute const typename AT::t_int_1d &_d_ssa_phaseLen, const typename AT::t_int_2d &_d_ssa_itemLoc, const typename AT::t_int_2d &_d_ssa_itemLen, + const int _ssa_gphaseCt, + const typename AT::t_int_1d &_d_ssa_gphaseLen, + const typename AT::t_int_2d &_d_ssa_gitemLoc, + const typename AT::t_int_2d &_d_ssa_gitemLen, const int _nlocal, const typename AT::t_x_array_randomread &_x, const typename AT::t_int_1d_const &_type, @@ -228,6 +244,10 @@ class NPairSSAKokkosExecute d_ssa_phaseLen(_d_ssa_phaseLen), d_ssa_itemLoc(_d_ssa_itemLoc), d_ssa_itemLen(_d_ssa_itemLen), + ssa_gphaseCt(_ssa_gphaseCt), + d_ssa_gphaseLen(_d_ssa_gphaseLen), + d_ssa_gitemLoc(_d_ssa_gitemLoc), + d_ssa_gitemLen(_d_ssa_gitemLen), nlocal(_nlocal), x(_x),type(_type),mask(_mask),molecule(_molecule), tag(_tag),special(_special),nspecial(_nspecial),molecular(_molecular), From f7a48719adba859eede3808e69556f1e33e4dbf0 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 13:35:48 -0500 Subject: [PATCH 156/439] USER-DPD: first attempt at fix_shardlow_kokkos... It compiles! --- src/KOKKOS/fix_shardlow_kokkos.cpp | 718 +++++++++++++++++++++++++++++ src/KOKKOS/fix_shardlow_kokkos.h | 154 +++++++ 2 files changed, 872 insertions(+) create mode 100644 src/KOKKOS/fix_shardlow_kokkos.cpp create mode 100644 src/KOKKOS/fix_shardlow_kokkos.h diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp new file mode 100644 index 0000000000..7b2810bb4c --- /dev/null +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -0,0 +1,718 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + James Larentzos (U.S. Army Research Laboratory) + and Timothy I. Mattox (Engility Corporation) + + Martin Lisal (Institute of Chemical Process Fundamentals + of the Czech Academy of Sciences and J. E. Purkinje University) + + John Brennan, Joshua Moore and William Mattson (Army Research Lab) + + Please cite the related publications: + J. P. Larentzos, J. K. Brennan, J. D. Moore, M. Lisal, W. D. Mattson, + "Parallel implementation of isothermal and isoenergetic Dissipative + Particle Dynamics using Shardlow-like splitting algorithms", + Computer Physics Communications, 2014, 185, pp 1987--1998. + + M. Lisal, J. K. Brennan, J. Bonet Avalos, "Dissipative particle dynamics + at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using + Shardlow-like splitting algorithms", Journal of Chemical Physics, 2011, + 135, 204105. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "fix_shardlow_kokkos.h" +#include "atom.h" +#include "atom_masks.h" +#include "atom_kokkos.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "error.h" +#include +#include "atom_vec.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list_kokkos.h" +#include "neigh_request.h" +#include "random_mars.h" +#include "memory.h" +#include "domain.h" +#include "modify.h" +// #include "pair_dpd_fdt.h" +#include "pair_dpd_fdt_energy_kokkos.h" +#include "pair.h" +#include "npair_ssa_kokkos.h" +#include "citeme.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +#define EPSILON 1.0e-10 +#define EPSILON_SQUARED ((EPSILON) * (EPSILON)) + + +/* ---------------------------------------------------------------------- */ + +template +FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) +{ + kokkosable = 1; +// atomKK = (AtomKokkos *) atom; +// execution_space = ExecutionSpaceFromDevice::space; + +// datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK; +// datamask_modify = Q_MASK | X_MASK; + + if (narg != 3) error->all(FLERR,"Illegal fix shardlow command"); + +// k_pairDPD = NULL; + k_pairDPDE = NULL; +// k_pairDPD = (PairDPDfdtKokkos *) force->pair_match("dpd/fdt",1); + k_pairDPDE = (PairDPDfdtEnergyKokkos *) force->pair_match("dpd/fdt/energy/kk",1); + +// if(k_pairDPDE){ + comm_forward = 3; + comm_reverse = 5; + p_rand_pool = &(k_pairDPDE->rand_pool); +// } else { +// comm_forward = 3; +// comm_reverse = 3; +// p_rand_pool = &(k_pairDPD->rand_pool); +// } + + + if(/* k_pairDPD == NULL &&*/ k_pairDPDE == NULL) + error->all(FLERR,"Must use pair_style "/*"dpd/fdt/kk or "*/"dpd/fdt/energy/kk with fix shardlow/kk"); + +} + +/* ---------------------------------------------------------------------- */ + +template +FixShardlowKokkos::~FixShardlowKokkos() +{ + ghostmax = 0; +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShardlowKokkos::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE | PRE_NEIGHBOR; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::init() +{ + FixShardlow::init(); + + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + +// neighbor->requests[irequest]->pair = 0; +// neighbor->requests[irequest]->fix = 1; +// neighbor->requests[irequest]->ghost= 1; +// neighbor->requests[irequest]->ssa = 1; + + int ntypes = atom->ntypes; + k_params = Kokkos::DualView + ("FixShardlowKokkos::params",ntypes+1,ntypes+1); + params = k_params.template view(); +//FIXME either create cutsq and fill it in, or just point to pairDPD's... +// memory->destroy(cutsq); //FIXME +// memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"FixShardlowKokkos:cutsq"); + d_cutsq = k_pairDPDE->k_cutsq.template view(); //FIXME + + const double boltz2 = 2.0*force->boltz; + for (int i = 1; i <= ntypes; i++) { + for (int j = i; j <= ntypes; j++) { + F_FLOAT cutone = k_pairDPDE->cut[i][j]; +// k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone; //FIXME + if (cutone > EPSILON) k_params.h_view(i,j).cutinv = 1.0/cutone; + else k_params.h_view(i,j).cutinv = FLT_MAX; + k_params.h_view(i,j).halfsigma = 0.5*k_pairDPDE->sigma[i][j]; + k_params.h_view(i,j).kappa = k_pairDPDE->kappa[i][j]; + k_params.h_view(i,j).alpha = sqrt(boltz2*k_pairDPDE->kappa[i][j]); + + k_params.h_view(j,i) = k_params.h_view(i,j); + + if(ik_cutsq.h_view(i,j); + } + } + } + + // k_cutsq.template modify(); + k_params.template modify(); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::init_list(int id, NeighList *ptr) +{ + k_list = static_cast*>(ptr); +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::pre_neighbor() +{ + // NOTE: this logic is specific to orthogonal boxes, not triclinic + + // Enforce the constraint that ghosts must be contained in the nearest sub-domains + double bbx = domain->subhi[0] - domain->sublo[0]; + double bby = domain->subhi[1] - domain->sublo[1]; + double bbz = domain->subhi[2] - domain->sublo[2]; + + double rcut = 2.0*neighbor->cutneighmax; + + if (domain->triclinic) + error->all(FLERR,"Fix shardlow does not yet support triclinic geometries"); + + if(rcut >= bbx || rcut >= bby || rcut>= bbz ) + { + char fmt[] = {"Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either reduce the number of processors requested, or change the cutoff/skin: rcut= %e bbx= %e bby= %e bbz= %e\n"}; + char *msg = (char *) malloc(sizeof(fmt) + 4*15); + sprintf(msg, fmt, rcut, bbx, bby, bbz); + error->one(FLERR, msg); + } + + nlocal = atomKK->nlocal; + nghost = atomKK->nghost; + + // Allocate memory for h_v_t0 to hold the initial velocities for the ghosts + if (nghost > ghostmax) { + ghostmax = nghost; + k_v_t0 = DAT::tdual_v_array("FixShardlowKokkos:v_t0", ghostmax); + // d_v_t0 = k_v_t0.template view(); + h_v_t0 = k_v_t0.h_view; + } + + // Setup views of relevant data + x = atomKK->k_x.template view(); + v = atomKK->k_v.template view(); + h_v = atomKK->k_v.h_view; + uCond = atomKK->k_uCond.template view(); + h_uCond = atomKK->k_uCond.h_view; + uMech = atomKK->k_uMech.template view(); + h_uMech = atomKK->k_uMech.h_view; + type = atomKK->k_type.view(); + if (atomKK->rmass) { + massPerI = true; + masses = atomKK->k_rmass.view(); + } else { + massPerI = false; + masses = atomKK->k_mass.view(); + } +// if(k_pairDPDE){ + dpdTheta = atomKK->k_dpdTheta.view(); + +//} else { +//} +} + +template +void FixShardlowKokkos::setup_pre_neighbor() +{ + pre_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +#ifdef NOTNOW +/* ---------------------------------------------------------------------- + Perform the stochastic integration and Shardlow update for constant temperature + Allow for both per-type and per-atom mass + + NOTE: only implemented for orthogonal boxes, not triclinic +------------------------------------------------------------------------- */ +template +template +void FixShardlowKokkos::ssa_update_dpd( + int start_ii, int count +) +{ + rand_type rand_gen = p_rand_pool->get_state(); + + const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j + const double boltz_inv = 1.0/force->boltz; + const double ftm2v = force->ftm2v; + const double dt = update->dt; + int ct = count; + int ii = start_ii; + + while (ct-- > 0) { + const int i = d_ilist(ii); + const int jlen = d_numneigh(ii); + + const double xtmp = x(i, 0); + const double ytmp = x(i, 1); + const double ztmp = x(i, 2); + + // load velocity for i from memory + double vxi = v(i, 0); + double vyi = v(i, 1); + double vzi = v(i, 2); + + const int itype = type(i); + + const double mass_i = masses(massPerI ? i : itype); + const double massinv_i = 1.0 / mass_i; + + // Loop over Directional Neighbors only + for (int jj = 0; jj < jlen; jj++) { + const int j = d_neighbors(ii,jj) & NEIGHMASK; + int jtype = type[j]; + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + + // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test + if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + && (rsq >= EPSILON_SQUARED)) { + double r = sqrt(rsq); + double rinv = 1.0/r; + double delx_rinv = delx*rinv; + double dely_rinv = dely*rinv; + double delz_rinv = delz*rinv; + + double wr = 1.0 - r*(STACKPARAMS?m_params[itype][jtype].cutinv:params(itype,jtype).cutinv); + double wdt = wr*wr*dt; + + double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; + double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; + + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); + + const double mass_j = masses(massPerI ? j : jtype); + double massinv_j = 1.0 / mass_j; + + double gammaFactor = halfgamma_ij*wdt*ftm2v; + double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor); + + double vxj = v(j, 0); + double vyj = v(j, 1); + double vzj = v(j, 2); + + // Compute the initial velocity difference between atom i and atom j + double delvx = vxi - vxj; + double delvy = vyi - vyj; + double delvz = vzi - vzj; + double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz); + + // Compute momentum change between t and t+dt + double factorA = sigmaRand - gammaFactor*dot_rinv; + + // Update the velocity on i + vxi += delx_rinv*factorA*massinv_i; + vyi += dely_rinv*factorA*massinv_i; + vzi += delz_rinv*factorA*massinv_i; + + // Update the velocity on j + vxj -= delx_rinv*factorA*massinv_j; + vyj -= dely_rinv*factorA*massinv_j; + vzj -= delz_rinv*factorA*massinv_j; + + //ii. Compute the new velocity diff + delvx = vxi - vxj; + delvy = vyi - vyj; + delvz = vzi - vzj; + dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz; + + // Compute the new momentum change between t and t+dt + double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor; + + // Update the velocity on i + vxi += delx_rinv*factorB*massinv_i; + vyi += dely_rinv*factorB*massinv_i; + vzi += delz_rinv*factorB*massinv_i; + + // Update the velocity on j + vxj -= delx_rinv*factorB*massinv_j; + vyj -= dely_rinv*factorB*massinv_j; + vzj -= delz_rinv*factorB*massinv_j; + + // Store updated velocity for j + v(j, 0) = vxj; + v(j, 1) = vyj; + v(j, 2) = vzj; + } + } + // store updated velocity for i + v(i, 0) = vxi; + v(i, 1) = vyi; + v(i, 2) = vzi; + } + + p_rand_pool->free_state(rand_gen); +} +#endif + +/* ---------------------------------------------------------------------- + Perform the stochastic integration and Shardlow update for constant energy + Allow for both per-type and per-atom mass + + NOTE: only implemented for orthogonal boxes, not triclinic +------------------------------------------------------------------------- */ +template +template +void FixShardlowKokkos::ssa_update_dpde( + int start_ii, int count +) +{ + rand_type rand_gen = p_rand_pool->get_state(); + + const double boltz_inv = 1.0/force->boltz; + const double ftm2v = force->ftm2v; + const double dt = update->dt; + int ct = count; + int ii = start_ii; + + while (ct-- > 0) { + const int i = d_ilist(ii); + const int jlen = d_numneigh(ii); + + const double xtmp = x(i, 0); + const double ytmp = x(i, 1); + const double ztmp = x(i, 2); + + // load velocity for i from memory + double vxi = v(i, 0); + double vyi = v(i, 1); + double vzi = v(i, 2); + + double uMech_i = uMech(i); + double uCond_i = uCond(i); + const int itype = type(i); + + const double theta_i_inv = 1.0/dpdTheta(i); + const double mass_i = masses(massPerI ? i : itype); + const double massinv_i = 1.0 / mass_i; + const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v; + + // Loop over Directional Neighbors only + for (int jj = 0; jj < jlen; jj++) { + const int j = d_neighbors(ii,jj) & NEIGHMASK; + const int jtype = type(j); + + const X_FLOAT delx = xtmp - x(j, 0); + const X_FLOAT dely = ytmp - x(j, 1); + const X_FLOAT delz = ztmp - x(j, 2); + const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; + + // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test + if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + && (rsq >= EPSILON_SQUARED)) { + double r = sqrt(rsq); + double rinv = 1.0/r; + double delx_rinv = delx*rinv; + double dely_rinv = dely*rinv; + double delz_rinv = delz*rinv; + + double wr = 1.0 - r*(STACKPARAMS?m_params[itype][jtype].cutinv:params(itype,jtype).cutinv); + double wdt = wr*wr*dt; + + // Compute the current temperature + double theta_j_inv = 1.0/dpdTheta(j); + double theta_ij_inv = 0.5*(theta_i_inv + theta_j_inv); + + double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; + double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; + + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); + + const double mass_j = masses(massPerI ? j : jtype); + double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; + double massinv_j = 1.0 / mass_j; + + // Compute uCond + double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; + double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; + double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); + + del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; + uCond[j] -= del_uCond; + uCond_i += del_uCond; + + double gammaFactor = halfgamma_ij*wdt*ftm2v; + double inv_1p_mu_gammaFactor = 1.0/(1.0 + (massinv_i + massinv_j)*gammaFactor); + + double vxj = v(j, 0); + double vyj = v(j, 1); + double vzj = v(j, 2); + double dot4 = vxj*vxj + vyj*vyj + vzj*vzj; + double dot3 = vxi*vxi + vyi*vyi + vzi*vzi; + + // Compute the initial velocity difference between atom i and atom j + double delvx = vxi - vxj; + double delvy = vyi - vyj; + double delvz = vzi - vzj; + double dot_rinv = (delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz); + + // Compute momentum change between t and t+dt + double factorA = sigmaRand - gammaFactor*dot_rinv; + + // Update the velocity on i + vxi += delx_rinv*factorA*massinv_i; + vyi += dely_rinv*factorA*massinv_i; + vzi += delz_rinv*factorA*massinv_i; + + // Update the velocity on j + vxj -= delx_rinv*factorA*massinv_j; + vyj -= dely_rinv*factorA*massinv_j; + vzj -= delz_rinv*factorA*massinv_j; + + //ii. Compute the new velocity diff + delvx = vxi - vxj; + delvy = vyi - vyj; + delvz = vzi - vzj; + dot_rinv = delx_rinv*delvx + dely_rinv*delvy + delz_rinv*delvz; + + // Compute the new momentum change between t and t+dt + double factorB = (sigmaRand - gammaFactor*dot_rinv)*inv_1p_mu_gammaFactor; + + // Update the velocity on i + vxi += delx_rinv*factorB*massinv_i; + vyi += dely_rinv*factorB*massinv_i; + vzi += delz_rinv*factorB*massinv_i; + double partial_uMech = (vxi*vxi + vyi*vyi + vzi*vzi - dot3)*massinv_j; + + // Update the velocity on j + vxj -= delx_rinv*factorB*massinv_j; + vyj -= dely_rinv*factorB*massinv_j; + vzj -= delz_rinv*factorB*massinv_j; + partial_uMech += (vxj*vxj + vyj*vyj + vzj*vzj - dot4)*massinv_i; + + // Store updated velocity for j + v(j, 0) = vxj; + v(j, 1) = vyj; + v(j, 2) = vzj; + + // Compute uMech + double del_uMech = partial_uMech*mass_ij_div_neg4_ftm2v; + uMech_i += del_uMech; + uMech(j) += del_uMech; + } + } + // store updated velocity for i + v(i, 0) = vxi; + v(i, 1) = vyi; + v(i, 2) = vzi; + // store updated uMech and uCond for i + uMech(i) = uMech_i; + uCond(i) = uCond_i; + ii++; + } + + p_rand_pool->free_state(rand_gen); +} + + +template +void FixShardlowKokkos::initial_integrate(int vflag) +{ + d_numneigh = k_list->d_numneigh; + d_neighbors = k_list->d_neighbors; + d_ilist = k_list->d_ilist; + + k_list->clean_copy(); + //cleanup_copy(); + copymode = 1; + + dtsqrt = sqrt(update->dt); + + NPairSSAKokkos *np_ssa = dynamic_cast*>(list->np); + if (!np_ssa) error->one(FLERR, "NPair wasn't a NPairSSAKokkos object"); + ssa_phaseCt = np_ssa->ssa_phaseCt; + ssa_phaseLen = np_ssa->ssa_phaseLen; + ssa_itemLoc = np_ssa->ssa_itemLoc; + ssa_itemLen = np_ssa->ssa_itemLen; + ssa_gphaseCt = np_ssa->ssa_gphaseCt; + ssa_gphaseLen = np_ssa->ssa_gphaseLen; + ssa_gitemLoc = np_ssa->ssa_gitemLoc; + ssa_gitemLen = np_ssa->ssa_gitemLen; + + // process neighbors in the local AIR + for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + int workItemCt = ssa_phaseLen[workPhase]; + + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_itemLen(workPhase, workItem); + int ii = ssa_itemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } else { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_itemLen(workPhase, workItem); + int ii = ssa_itemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } + } + + //Loop over all 13 outward directions (7 stages) + for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { + // int airnum = workPhase + 1; + int workItemCt = ssa_gphaseLen[workPhase]; + + // Communicate the updated velocities to all nodes + comm->forward_comm_fix(this); + + if(k_pairDPDE){ + // Zero out the ghosts' uCond & uMech to be used as delta accumulators +// memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); +// memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); + + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), KOKKOS_LAMBDA (const int i) { + uCond(i) = 0.0; + uMech(i) = 0.0; + }); + DeviceType::fence(); + } + + // process neighbors in this AIR + if(atom->ntypes > MAX_TYPES_STACKPARAMS) { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_gitemLen(workPhase, workItem); + int ii = ssa_gitemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } else { + Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + int ct = ssa_gitemLen(workPhase, workItem); + int ii = ssa_gitemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct); + }); + } + + // Communicate the ghost deltas to the atom owners + comm->reverse_comm_fix(this); + + } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back + +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShardlowKokkos::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) +{ + int ii,jj,m; + + m = 0; + for (ii = 0; ii < n; ii++) { + jj = list[ii]; + buf[m++] = h_v(jj, 0); + buf[m++] = h_v(jj, 1); + buf[m++] = h_v(jj, 2); + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::unpack_forward_comm(int n, int first, double *buf) +{ + int ii,m,last; + + m = 0; + last = first + n ; + for (ii = first; ii < last; ii++) { + h_v_t0(ii - nlocal, 0) = h_v(ii, 0) = buf[m++]; + h_v_t0(ii - nlocal, 1) = h_v(ii, 1) = buf[m++]; + h_v_t0(ii - nlocal, 2) = h_v(ii, 2) = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +template +int FixShardlowKokkos::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = h_v(i, 0) - h_v_t0(i - nlocal, 0); + buf[m++] = h_v(i, 1) - h_v_t0(i - nlocal, 1); + buf[m++] = h_v(i, 2) - h_v_t0(i - nlocal, 2); + if(k_pairDPDE){ + buf[m++] = h_uCond(i); // for ghosts, this is an accumulated delta + buf[m++] = h_uMech(i); // for ghosts, this is an accumulated delta + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +template +void FixShardlowKokkos::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + + h_v(j, 0) += buf[m++]; + h_v(j, 1) += buf[m++]; + h_v(j, 2) += buf[m++]; + if(k_pairDPDE){ + h_uCond(j) += buf[m++]; // add in the accumulated delta + h_uMech(j) += buf[m++]; // add in the accumulated delta + } + } +} + +/* ---------------------------------------------------------------------- */ + +template +double FixShardlowKokkos::memory_usage() +{ + double bytes = 0.0; + bytes += sizeof(double)*3*ghostmax; // v_t0[] + return bytes; +} + +namespace LAMMPS_NS { +template class FixShardlowKokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixShardlowKokkos; +#endif +} diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h new file mode 100644 index 0000000000..08d9034fdf --- /dev/null +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -0,0 +1,154 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(shardlow/kk,FixShardlowKokkos) +FixStyle(shardlow/kk/device,FixShardlowKokkos) +FixStyle(shardlow/kk/host,FixShardlowKokkos) + +#else + +#ifndef LMP_FIX_SHARDLOW_KOKKOS_H +#define LMP_FIX_SHARDLOW_KOKKOS_H + +#include "float.h" +#include "fix_shardlow.h" +#include "kokkos_type.h" +#include "neigh_list_kokkos.h" +#include "pair_dpd_fdt_energy_kokkos.h" + +namespace LAMMPS_NS { + +template +class FixShardlowKokkos : public FixShardlow { + public: + typedef ArrayTypes AT; + NeighListKokkos *k_list; // The SSA specific neighbor list + + FixShardlowKokkos(class LAMMPS *, int, char **); + ~FixShardlowKokkos(); + int setmask(); + virtual void init(); + virtual void init_list(int, class NeighList *); + virtual void initial_integrate(int); + void setup_pre_neighbor(); + void pre_neighbor(); + + double memory_usage(); + + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + int pack_forward_comm(int , int *, double *, int, int *); + void unpack_forward_comm(int , int , double *); + + struct params_ssa { + KOKKOS_INLINE_FUNCTION + params_ssa(){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;}; + KOKKOS_INLINE_FUNCTION + params_ssa(int i){cutinv=FLT_MAX;halfsigma=0;kappa=0;alpha=0;}; + F_FLOAT cutinv,halfsigma,kappa,alpha; + }; + + protected: +// class PairDPDfdt *pairDPD; + PairDPDfdtEnergyKokkos *k_pairDPDE; + Kokkos::Random_XorShift64_Pool *p_rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + + Kokkos::DualView k_params; + typename Kokkos::DualView::t_dev_const_um params; + // hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types + params_ssa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + + F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; + typename ArrayTypes::t_ffloat_2d d_cutsq; + + typename DAT::tdual_v_array k_v_t0; + // typename AT::t_v_array d_v_t0; v_t0 only used in comm routines (on host) + typename HAT::t_v_array h_v_t0; + + typename AT::t_x_array x; + typename AT::t_v_array v; + typename HAT::t_v_array h_v; + typename AT::t_efloat_1d uCond, uMech; + typename HAT::t_efloat_1d h_uCond, h_uMech; + typename AT::t_int_1d type; + bool massPerI; + typename AT::t_float_1d_randomread masses; + typename AT::t_efloat_1d dpdTheta; + + double dtsqrt; // = sqrt(update->dt); + int ghostmax; + int nlocal, nghost; + + typename AT::t_neighbors_2d d_neighbors; + typename AT::t_int_1d_randomread d_ilist, d_numneigh; + + int ssa_phaseCt; + typename AT::t_int_1d ssa_phaseLen; + typename AT::t_int_2d ssa_itemLoc, ssa_itemLen; + + int ssa_gphaseCt; + typename AT::t_int_1d ssa_gphaseLen; + typename AT::t_int_2d ssa_gitemLoc, ssa_gitemLen; + + +// template +// void ssa_update_dpd(int, int); // Constant Temperature + template + void ssa_update_dpde(int, int); // Constant Energy + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Must use dpd/fdt pair_style with fix shardlow + +Self-explanatory. + +E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow + +E: A deterministic integrator must be specified after fix shardlow in input +file (e.g. fix nve or fix nph). + +Self-explanatory. + +E: Cannot use constant temperature integration routines with DPD + +Self-explanatory. Must use deterministic integrators such as nve or nph + +E: Fix shardlow does not yet support triclinic geometries + +Self-explanatory. + +E: Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either +reduce the number of processors requested, or change the cutoff/skin + +The Shardlow splitting algorithm requires the size of the sub-domain lengths +to be are larger than twice the cutoff+skin. Generally, the domain decomposition +is dependant on the number of processors requested. + +*/ From 71379487abc7062a698e960c68a97766829bffdf Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 17:35:58 -0500 Subject: [PATCH 157/439] USER-DPD: variety of fixes for new SSA Kokkos code. Still not functional. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + src/KOKKOS/nbin_ssa_kokkos.cpp | 18 ++++++++++++++++++ src/KOKKOS/npair_ssa_kokkos.cpp | 10 ++++++++-- 3 files changed, 27 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 7b2810bb4c..a01cc36c3e 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -179,6 +179,7 @@ void FixShardlowKokkos::init() template void FixShardlowKokkos::init_list(int id, NeighList *ptr) { + FixShardlow::init_list(id, ptr); k_list = static_cast*>(ptr); } diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 32a77119de..ebd07752b0 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -38,10 +38,28 @@ NBinSSAKokkos::NBinSSAKokkos(LAMMPS *lmp) : NBinStandard(lmp) atoms_per_bin = ghosts_per_gbin = 16; d_resize = typename AT::t_int_scalar("NBinSSAKokkos::d_resize"); + d_lbinxlo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinxlo"); + d_lbinylo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinylo"); + d_lbinzlo = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinzlo"); + d_lbinxhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinxhi"); + d_lbinyhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinyhi"); + d_lbinzhi = typename AT::t_int_scalar("NBinSSAKokkos::d_lbinzhi"); #ifndef KOKKOS_USE_CUDA_UVM h_resize = Kokkos::create_mirror_view(d_resize); + h_lbinxlo = Kokkos::create_mirror_view(d_lbinxlo); + h_lbinylo = Kokkos::create_mirror_view(d_lbinylo); + h_lbinzlo = Kokkos::create_mirror_view(d_lbinzlo); + h_lbinxhi = Kokkos::create_mirror_view(d_lbinxhi); + h_lbinyhi = Kokkos::create_mirror_view(d_lbinyhi); + h_lbinzhi = Kokkos::create_mirror_view(d_lbinzhi); #else h_resize = d_resize; + h_lbinxlo = d_lbinxlo; + h_lbinylo = d_lbinylo; + h_lbinzlo = d_lbinzlo; + h_lbinxhi = d_lbinxhi; + h_lbinyhi = d_lbinyhi; + h_lbinzhi = d_lbinzhi; #endif h_resize() = 1; diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index c70fd0087e..f94d51197a 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -338,6 +338,12 @@ void NPairSSAKokkos::build(NeighList *list_) k_ssa_phaseLen.modify(); k_ssa_itemLoc.modify(); k_ssa_itemLen.modify(); + k_ssa_gphaseLen.modify(); + k_ssa_gitemLoc.modify(); + k_ssa_gitemLen.modify(); + + list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for + list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something list->k_ilist.template modify(); } @@ -450,7 +456,7 @@ void NPairSSAKokkosExecute::build_locals() //FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); - neigh_list.inum = inum; //FIXME + neigh_list.inum = inum; } @@ -545,7 +551,7 @@ void NPairSSAKokkosExecute::build_ghosts() d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } - neigh_list.gnum = gnum; //FIXME + neigh_list.gnum = gnum; } } From c56e0692b9141d1f4442b61f95a7e47d998a44dc Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 17:38:46 -0500 Subject: [PATCH 158/439] USER-DPD Kokkos: enable install of SSA Kokkos code --- src/KOKKOS/Install.sh | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index ea70ae4ca1..dda1ba011b 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -103,6 +103,8 @@ action fix_reaxc_species_kokkos.cpp fix_reaxc_species.cpp action fix_reaxc_species_kokkos.h fix_reaxc_species.h action fix_setforce_kokkos.cpp action fix_setforce_kokkos.h +action fix_shardlow_kokkos.cpp fix_shardlow.cpp +action fix_shardlow_kokkos.h fix_shardlow.h action fix_momentum_kokkos.cpp action fix_momentum_kokkos.h action fix_wall_reflect_kokkos.cpp @@ -134,8 +136,12 @@ action npair_copy_kokkos.cpp action npair_copy_kokkos.h action npair_kokkos.cpp action npair_kokkos.h +action npair_ssa_kokkos.cpp npair_half_bin_newton_ssa.cpp +action npair_ssa_kokkos.h npair_half_bin_newton_ssa.h action nbin_kokkos.cpp action nbin_kokkos.h +action nbin_ssa_kokkos.cpp nbin_ssa.cpp +action nbin_ssa_kokkos.h nbin_ssa.h action math_special_kokkos.cpp action math_special_kokkos.h action pair_buck_coul_cut_kokkos.cpp From 6ea290a69963a9e6619c51e81f004906194870fe Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 17:41:57 -0500 Subject: [PATCH 159/439] DEBUG: make FixShardlowKokkos have it's own rand_pool, plus debug code. ssa_update_dpde() hangs on first use of rand_gen.normal() Switching to not using a pointer to PairDPDfdtEnergyKokkos's rand_pool had no noticble effect. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 37 ++++++++++++++++++++---------- src/KOKKOS/fix_shardlow_kokkos.h | 5 ++-- 2 files changed, 28 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index a01cc36c3e..fe05db6d33 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -71,7 +71,7 @@ using namespace FixConst; template FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : - FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(comm->me) { kokkosable = 1; // atomKK = (AtomKokkos *) atom; @@ -85,12 +85,12 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // k_pairDPD = NULL; k_pairDPDE = NULL; // k_pairDPD = (PairDPDfdtKokkos *) force->pair_match("dpd/fdt",1); - k_pairDPDE = (PairDPDfdtEnergyKokkos *) force->pair_match("dpd/fdt/energy/kk",1); + k_pairDPDE = dynamic_cast *>(force->pair_match("dpd/fdt/energy",0)); // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; - p_rand_pool = &(k_pairDPDE->rand_pool); +// p_rand_pool = &(k_pairDPDE->rand_pool); // } else { // comm_forward = 3; // comm_reverse = 3; @@ -263,7 +263,8 @@ void FixShardlowKokkos::ssa_update_dpd( int start_ii, int count ) { - rand_type rand_gen = p_rand_pool->get_state(); + rand_type rand_gen = rand_pool.get_state(); +// rand_type rand_gen = p_rand_pool->get_state(); const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -377,7 +378,8 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } - p_rand_pool->free_state(rand_gen); +// p_rand_pool->free_state(rand_gen); + rand_pool.free_state(rand_gen); } #endif @@ -390,10 +392,13 @@ void FixShardlowKokkos::ssa_update_dpd( template template void FixShardlowKokkos::ssa_update_dpde( - int start_ii, int count + int start_ii, int count, int id ) { - rand_type rand_gen = p_rand_pool->get_state(); + rand_type rand_gen = rand_pool.get_state(); +// rand_type rand_gen = p_rand_pool->get_state(); + +//fprintf(stderr, "ssa_update_dpde(%d,%d,%d)\n", start_ii, count, id); const double boltz_inv = 1.0/force->boltz; const double ftm2v = force->ftm2v; @@ -401,6 +406,11 @@ void FixShardlowKokkos::ssa_update_dpde( int ct = count; int ii = start_ii; +// double randnum1 = rand_gen.normal(); +//fprintf(stderr, "randnum1 = %g\n", randnum1); +// double randnum2 = rand_gen.normal(); +//fprintf(stderr, "randnum2 = %g\n", randnum2); + while (ct-- > 0) { const int i = d_ilist(ii); const int jlen = d_numneigh(ii); @@ -453,6 +463,7 @@ void FixShardlowKokkos::ssa_update_dpde( double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); +// double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * randnum1;//rand_gen.normal(); const double mass_j = masses(massPerI ? j : jtype); double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; @@ -462,6 +473,7 @@ void FixShardlowKokkos::ssa_update_dpde( double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); +// double del_uCond = alpha_ij*wr*dtsqrt * randnum2;//rand_gen.normal(); del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; uCond[j] -= del_uCond; @@ -537,7 +549,8 @@ void FixShardlowKokkos::ssa_update_dpde( ii++; } - p_rand_pool->free_state(rand_gen); + rand_pool.free_state(rand_gen); +// p_rand_pool->free_state(rand_gen); } @@ -573,13 +586,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } else { Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } } @@ -609,13 +622,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } else { Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct); + ssa_update_dpde(ii, ct, workItem); }); } diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 08d9034fdf..b4267226e6 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -63,7 +63,8 @@ class FixShardlowKokkos : public FixShardlow { protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; - Kokkos::Random_XorShift64_Pool *p_rand_pool; + Kokkos::Random_XorShift64_Pool rand_pool; +// Kokkos::Random_XorShift64_Pool *p_rand_pool; typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; Kokkos::DualView k_params; @@ -108,7 +109,7 @@ class FixShardlowKokkos : public FixShardlow { // template // void ssa_update_dpd(int, int); // Constant Temperature template - void ssa_update_dpde(int, int); // Constant Energy + void ssa_update_dpde(int, int, int); // Constant Energy }; From c2e3a76225f421bee13b7256b8be8f1730049214 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 19:07:55 -0500 Subject: [PATCH 160/439] USER-DPD Kokkos: rand seed can't be zero, so add some salt. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index fe05db6d33..65bb7033bb 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -71,7 +71,7 @@ using namespace FixConst; template FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : - FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(comm->me) + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(1234567 + comm->me) { kokkosable = 1; // atomKK = (AtomKokkos *) atom; From b053c367ea1edd00138e68f673a8928dd9d42151 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 19:09:07 -0500 Subject: [PATCH 161/439] USER-DPD Kokkos: remove extranious debugging code --- src/KOKKOS/fix_shardlow_kokkos.cpp | 15 --------------- 1 file changed, 15 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 65bb7033bb..1ec1455b23 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -90,11 +90,9 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; -// p_rand_pool = &(k_pairDPDE->rand_pool); // } else { // comm_forward = 3; // comm_reverse = 3; -// p_rand_pool = &(k_pairDPD->rand_pool); // } @@ -264,7 +262,6 @@ void FixShardlowKokkos::ssa_update_dpd( ) { rand_type rand_gen = rand_pool.get_state(); -// rand_type rand_gen = p_rand_pool->get_state(); const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -378,7 +375,6 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } -// p_rand_pool->free_state(rand_gen); rand_pool.free_state(rand_gen); } #endif @@ -396,9 +392,6 @@ void FixShardlowKokkos::ssa_update_dpde( ) { rand_type rand_gen = rand_pool.get_state(); -// rand_type rand_gen = p_rand_pool->get_state(); - -//fprintf(stderr, "ssa_update_dpde(%d,%d,%d)\n", start_ii, count, id); const double boltz_inv = 1.0/force->boltz; const double ftm2v = force->ftm2v; @@ -406,11 +399,6 @@ void FixShardlowKokkos::ssa_update_dpde( int ct = count; int ii = start_ii; -// double randnum1 = rand_gen.normal(); -//fprintf(stderr, "randnum1 = %g\n", randnum1); -// double randnum2 = rand_gen.normal(); -//fprintf(stderr, "randnum2 = %g\n", randnum2); - while (ct-- > 0) { const int i = d_ilist(ii); const int jlen = d_numneigh(ii); @@ -463,7 +451,6 @@ void FixShardlowKokkos::ssa_update_dpde( double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); -// double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * randnum1;//rand_gen.normal(); const double mass_j = masses(massPerI ? j : jtype); double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; @@ -473,7 +460,6 @@ void FixShardlowKokkos::ssa_update_dpde( double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); -// double del_uCond = alpha_ij*wr*dtsqrt * randnum2;//rand_gen.normal(); del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; uCond[j] -= del_uCond; @@ -550,7 +536,6 @@ void FixShardlowKokkos::ssa_update_dpde( } rand_pool.free_state(rand_gen); -// p_rand_pool->free_state(rand_gen); } From 21619b29768553bfcf9d31347c00904973e155d4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 22:16:33 -0500 Subject: [PATCH 162/439] USER-DPD Kokkos: correct the setup of the ghost SSA workplan --- src/KOKKOS/npair_ssa_kokkos.cpp | 130 ++++++++++++++++---------------- 1 file changed, 67 insertions(+), 63 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index f94d51197a..7eea57d492 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -472,84 +472,88 @@ void NPairSSAKokkosExecute::build_ghosts() // since these are ghosts, must check if stencil bin is out of bounds for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int airnum = workPhase + 1; - int workItem = 0; //FIXME for now, there is only 1 workItem for each ghost AIR - d_ssa_gitemLoc(workPhase, workItem) = inum + gnum; // record where workItem starts in ilist - for (int il = 0; il < c_gbincount(airnum); ++il) { - const int i = c_gbins(airnum, il); - n = 0; + //FIXME for now, there is only 1 workItem for each ghost AIR + int workItem; + for (workItem = 0; workItem < 1; ++workItem) { + d_ssa_gitemLoc(workPhase, workItem) = inum + gnum; // record where workItem starts in ilist + for (int il = 0; il < c_gbincount(airnum); ++il) { + const int i = c_gbins(airnum, il); + n = 0; - const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum + gnum); - const X_FLOAT xtmp = x(i, 0); - const X_FLOAT ytmp = x(i, 1); - const X_FLOAT ztmp = x(i, 2); - const int itype = type(i); + const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum + gnum); + const X_FLOAT xtmp = x(i, 0); + const X_FLOAT ytmp = x(i, 1); + const X_FLOAT ztmp = x(i, 2); + const int itype = type(i); - const typename ArrayTypes::t_int_1d_const_um stencil - = d_stencil; + const typename ArrayTypes::t_int_1d_const_um stencil + = d_stencil; - int loc[3]; - const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + int loc[3]; + const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); - // loop over AIR ghost atoms in all bins in "full" stencil - // Note: the non-AIR ghost atoms have already been filtered out - for (int k = 0; k < nstencil; k++) { - int xbin2 = loc[0] + d_stencilxyz(k,0); - int ybin2 = loc[1] + d_stencilxyz(k,1); - int zbin2 = loc[2] + d_stencilxyz(k,2); - // Skip it if this bin is outside the extent of local bins - if (xbin2 < lbinxlo || xbin2 >= lbinxhi || - ybin2 < lbinylo || ybin2 >= lbinyhi || - zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; - const int jbin = ibin+stencil(k); - for (int jl = 0; jl < c_bincount(jbin); ++jl) { - const int j = c_bins(jbin, jl); - const int jtype = type(j); - if(exclude && exclusion(i,j,itype,jtype)) continue; + // loop over AIR ghost atoms in all bins in "full" stencil + // Note: the non-AIR ghost atoms have already been filtered out + for (int k = 0; k < nstencil; k++) { + int xbin2 = loc[0] + d_stencilxyz(k,0); + int ybin2 = loc[1] + d_stencilxyz(k,1); + int zbin2 = loc[2] + d_stencilxyz(k,2); + // Skip it if this bin is outside the extent of local bins + if (xbin2 < lbinxlo || xbin2 >= lbinxhi || + ybin2 < lbinylo || ybin2 >= lbinyhi || + zbin2 < lbinzlo || zbin2 >= lbinzhi) continue; + const int jbin = ibin+stencil(k); + for (int jl = 0; jl < c_bincount(jbin); ++jl) { + const int j = c_bins(jbin, jl); + const int jtype = type(j); + if(exclude && exclusion(i,j,itype,jtype)) continue; - const X_FLOAT delx = xtmp - x(j, 0); - const X_FLOAT dely = ytmp - x(j, 1); - const X_FLOAT delz = ztmp - x(j, 2); - const X_FLOAT rsq = delx*delx + dely*dely + delz*delz; - if(rsq <= cutneighsq(itype,jtype)) { - if (molecular) { - if (!moltemplate) - which = find_special(i,j); - /* else if (imol >= 0) */ - /* which = find_special(onemols[imol]->special[iatom], */ - /* onemols[imol]->nspecial[iatom], */ - /* tag[j]-tagprev); */ - /* else which = 0; */ - if (which == 0){ - if(n= 0) */ + /* which = find_special(onemols[imol]->special[iatom], */ + /* onemols[imol]->nspecial[iatom], */ + /* tag[j]-tagprev); */ + /* else which = 0; */ + if (which == 0){ + if(n 0) { + if(n 0) { - if(n 0) { - neigh_list.d_numneigh(inum + gnum) = n; - neigh_list.d_ilist(inum + (gnum++)) = i; - if(n > neigh_list.maxneighs) { - resize() = 1; - if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + if (n > 0) { + neigh_list.d_numneigh(inum + gnum) = n; + neigh_list.d_ilist(inum + (gnum++)) = i; + if(n > neigh_list.maxneighs) { + resize() = 1; + if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); + } } } + // record where workItem ends in ilist + d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); + // if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } - // record where workItem ends in ilist - d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); - if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; + d_ssa_gphaseLen(workPhase) = workItem; } neigh_list.gnum = gnum; } From fd1523c7561e98d61b02c55f74939f5dda97cfe5 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 22:19:53 -0500 Subject: [PATCH 163/439] USER-DPD Kokkos: add missing () in STACKPARAMS check in ssa_update_* --- src/KOKKOS/fix_shardlow_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 1ec1455b23..79e40dee98 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -299,7 +299,7 @@ void FixShardlowKokkos::ssa_update_dpd( const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test - if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { double r = sqrt(rsq); double rinv = 1.0/r; @@ -432,7 +432,7 @@ void FixShardlowKokkos::ssa_update_dpde( const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test - if ((rsq < STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype)) + if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { double r = sqrt(rsq); double rinv = 1.0/r; From e4500859a3e2388a2b3275ae1491f28589781e00 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 24 Feb 2017 22:24:29 -0500 Subject: [PATCH 164/439] USER-DPD: add "#ifdef DEBUG_PAIR_CT" debugging code to fix_shardlow* --- src/KOKKOS/fix_shardlow_kokkos.cpp | 61 ++++++++++++++++++++++++++++++ src/KOKKOS/fix_shardlow_kokkos.h | 7 ++++ src/USER-DPD/fix_shardlow.cpp | 53 ++++++++++++++++++++++++++ src/USER-DPD/fix_shardlow.h | 5 +++ 4 files changed, 126 insertions(+) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 79e40dee98..1459819430 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -99,6 +99,17 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a if(/* k_pairDPD == NULL &&*/ k_pairDPDE == NULL) error->all(FLERR,"Must use pair_style "/*"dpd/fdt/kk or "*/"dpd/fdt/energy/kk with fix shardlow/kk"); +#ifdef DEBUG_PAIR_CT + d_counters = typename AT::t_int_2d("FixShardlowKokkos::d_counters", 2, 3); + d_hist = typename AT::t_int_1d("FixShardlowKokkos::d_hist", 32); +#ifndef KOKKOS_USE_CUDA_UVM + h_counters = Kokkos::create_mirror_view(d_counters); + h_hist = Kokkos::create_mirror_view(d_hist); +#else + h_counters = d_counters; + h_hist = d_hist; +#endif +#endif } /* ---------------------------------------------------------------------- */ @@ -297,10 +308,24 @@ void FixShardlowKokkos::ssa_update_dpd( const X_FLOAT dely = ytmp - x(j, 1); const X_FLOAT delz = ztmp - x(j, 2); const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0))); + else Kokkos::atomic_increment(&(d_counters(0, 1))); + Kokkos::atomic_increment(&(d_counters(0, 2))); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + Kokkos::atomic_increment(&(d_hist(rsqi))); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0))); + else Kokkos::atomic_increment(&(d_counters(1, 1))); + Kokkos::atomic_increment(&(d_counters(1, 2))); +#endif double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -430,10 +455,25 @@ void FixShardlowKokkos::ssa_update_dpde( const X_FLOAT dely = ytmp - x(j, 1); const X_FLOAT delz = ztmp - x(j, 2); const F_FLOAT rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(0, 0))); + else Kokkos::atomic_increment(&(d_counters(0, 1))); + Kokkos::atomic_increment(&(d_counters(0, 2))); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + Kokkos::atomic_increment(&(d_hist(rsqi))); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < (STACKPARAMS?m_cutsq[itype][jtype]:d_cutsq(itype,jtype))) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) Kokkos::atomic_increment(&(d_counters(1, 0))); + else Kokkos::atomic_increment(&(d_counters(1, 1))); + Kokkos::atomic_increment(&(d_counters(1, 2))); +#endif + double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -563,6 +603,15 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; +#ifdef DEBUG_PAIR_CT + for (int i = 0; i < 2; ++i) + for (int j = 0; j < 3; ++j) + h_counters(i,j) = 0; + for (int i = 0; i < 32; ++i) h_hist[i] = 0; + deep_copy(d_counters, h_counters); + deep_copy(d_hist, h_hist); +#endif + // process neighbors in the local AIR for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { int workItemCt = ssa_phaseLen[workPhase]; @@ -622,6 +671,18 @@ void FixShardlowKokkos::initial_integrate(int vflag) } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back +#ifdef DEBUG_PAIR_CT +deep_copy(h_counters, d_counters); +deep_copy(h_hist, d_hist); +for (int i = 0; i < 32; ++i) fprintf(stdout, "%8d", h_hist[i]); +fprintf(stdout, "\n%6d %6d,%6d %6d: " + ,h_counters(0, 2) + ,h_counters(1, 2) + ,h_counters(0, 1) + ,h_counters(1, 1) +); +#endif + } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index b4267226e6..ddd4f5b1ba 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -60,6 +60,13 @@ class FixShardlowKokkos : public FixShardlow { F_FLOAT cutinv,halfsigma,kappa,alpha; }; +#ifdef DEBUG_PAIR_CT + typename AT::t_int_2d d_counters; + typename HAT::t_int_2d h_counters; + typename AT::t_int_1d d_hist; + typename HAT::t_int_1d h_hist; +#endif + protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 4a7fff66cf..5132d937ea 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -211,6 +211,10 @@ void FixShardlow::ssa_update_dpd( const double mass_i = (rmass) ? rmass[i] : mass[itype]; const double massinv_i = 1.0 / mass_i; +#ifdef DEBUG_PAIR_CT + const int nlocal = atom->nlocal; +#endif + // Loop over Directional Neighbors only for (int jj = 0; jj < jlen; jj++) { int j = jlist[jj] & NEIGHMASK; @@ -220,9 +224,23 @@ void FixShardlow::ssa_update_dpd( double dely = ytmp - x[j][1]; double delz = ztmp - x[j][2]; double rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[0][0]); + else ++(counters[0][1]); + ++(counters[0][2]); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + ++(hist[rsqi]); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[1][0]); + else ++(counters[1][1]); + ++(counters[1][2]); +#endif double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -350,6 +368,10 @@ void FixShardlow::ssa_update_dpde( const double massinv_i = 1.0 / mass_i; const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v; +#ifdef DEBUG_PAIR_CT + const int nlocal = atom->nlocal; +#endif + // Loop over Directional Neighbors only for (int jj = 0; jj < jlen; jj++) { int j = jlist[jj] & NEIGHMASK; @@ -359,9 +381,23 @@ void FixShardlow::ssa_update_dpde( double dely = ytmp - x[j][1]; double delz = ztmp - x[j][2]; double rsq = delx*delx + dely*dely + delz*delz; +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[0][0]); + else ++(counters[0][1]); + ++(counters[0][2]); + int rsqi = rsq / 8; + if (rsqi < 0) rsqi = 0; + else if (rsqi > 31) rsqi = 31; + ++(hist[rsqi]); +#endif // NOTE: r can be 0.0 in DPD systems, so do EPSILON_SQUARED test if ((rsq < cut2_i[jtype]) && (rsq >= EPSILON_SQUARED)) { +#ifdef DEBUG_PAIR_CT + if ((i < nlocal) && (j < nlocal)) ++(counters[1][0]); + else ++(counters[1][1]); + ++(counters[1][2]); +#endif double r = sqrt(rsq); double rinv = 1.0/r; double delx_rinv = delx*rinv; @@ -493,6 +529,13 @@ void FixShardlow::initial_integrate(int vflag) error->one(FLERR, msg); } +#ifdef DEBUG_PAIR_CT + for (int i = 0; i < 2; ++i) + for (int j = 0; j < 3; ++j) + counters[i][j] = 0; + for (int i = 0; i < 32; ++i) hist[i] = 0; +#endif + // Allocate memory for v_t0 to hold the initial velocities for the ghosts v_t0 = (double (*)[3]) memory->smalloc(sizeof(double)*3*nghost, "FixShardlow:v_t0"); @@ -554,6 +597,16 @@ void FixShardlow::initial_integrate(int vflag) } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back +#ifdef DEBUG_PAIR_CT +for (int i = 0; i < 32; ++i) fprintf(stdout, "%8d", hist[i]); +fprintf(stdout, "\n%6d %6d,%6d %6d: " + ,counters[0][2] + ,counters[1][2] + ,counters[0][1] + ,counters[1][1] +); +#endif + memory->sfree(v_t0); v_t0 = NULL; } diff --git a/src/USER-DPD/fix_shardlow.h b/src/USER-DPD/fix_shardlow.h index 6fd438b8f0..e87ae3c9cf 100644 --- a/src/USER-DPD/fix_shardlow.h +++ b/src/USER-DPD/fix_shardlow.h @@ -38,6 +38,11 @@ class FixShardlow : public Fix { double memory_usage(); +#ifdef DEBUG_PAIR_CT + int counters[2][3]; + int hist[32]; +#endif + protected: int pack_reverse_comm(int, int, double *); void unpack_reverse_comm(int, int *, double *); From 35ee24cfad501b694ceba49b7104100101d0a5cb Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 14:50:58 -0500 Subject: [PATCH 165/439] use RandWrap in pair_dpd_fdt_energy_kokkos and fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 25 ++++++++++++++++++----- src/KOKKOS/fix_shardlow_kokkos.h | 8 ++++++-- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 6 +++--- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 8 ++++---- 4 files changed, 33 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 1459819430..e82991bcba 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -71,7 +71,7 @@ using namespace FixConst; template FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **arg) : - FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0), rand_pool(1234567 + comm->me) + FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) { kokkosable = 1; // atomKK = (AtomKokkos *) atom; @@ -90,6 +90,7 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; + p_rand_pool = &(k_pairDPDE->rand_pool); // } else { // comm_forward = 3; // comm_reverse = 3; @@ -272,7 +273,7 @@ void FixShardlowKokkos::ssa_update_dpd( int start_ii, int count ) { - rand_type rand_gen = rand_pool.get_state(); + rand_type rand_gen = p_rand_pool->get_state(); const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -400,7 +401,7 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } - rand_pool.free_state(rand_gen); + p_rand_pool->free_state(rand_gen); } #endif @@ -416,7 +417,11 @@ void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id ) { - rand_type rand_gen = rand_pool.get_state(); +#ifdef USE_RAND_MARS + class RanMars *pRNG = k_pairDPDE->random; +#else + rand_type rand_gen = p_rand_pool->get_state(); +#endif const double boltz_inv = 1.0/force->boltz; const double ftm2v = force->ftm2v; @@ -490,7 +495,11 @@ void FixShardlowKokkos::ssa_update_dpde( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; +#ifdef USE_RAND_MARS + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); +#else double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); +#endif const double mass_j = masses(massPerI ? j : jtype); double mass_ij_div_neg4_ftm2v = mass_j*mass_i_div_neg4_ftm2v; @@ -499,7 +508,11 @@ void FixShardlowKokkos::ssa_update_dpde( // Compute uCond double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; +#ifdef USE_RAND_MARS + double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian(); +#else double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); +#endif del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; uCond[j] -= del_uCond; @@ -575,7 +588,9 @@ void FixShardlowKokkos::ssa_update_dpde( ii++; } - rand_pool.free_state(rand_gen); +#ifndef USE_RAND_MARS + p_rand_pool->free_state(rand_gen); +#endif } diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index ddd4f5b1ba..f71ca1ce11 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -70,9 +70,13 @@ class FixShardlowKokkos : public FixShardlow { protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; - Kokkos::Random_XorShift64_Pool rand_pool; // Kokkos::Random_XorShift64_Pool *p_rand_pool; - typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + +// Kokkos::Random_XorShift64_Pool rand_pool; +// typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + + RandPoolWrap *p_rand_pool; + typedef RandWrap rand_type; Kokkos::DualView k_params; typename Kokkos::DualView PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : - PairDPDfdtEnergy(lmp),rand_pool(seed + comm->me /** , lmp/**/) + PairDPDfdtEnergy(lmp),rand_pool(12345 /* not actually used, seed + comm->me */, lmp) { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -68,7 +68,7 @@ PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() memory->destroy_kokkos(k_cutsq,cutsq); - /** rand_pool.destroy();/**/ + rand_pool.destroy(); } /* ---------------------------------------------------------------------- @@ -101,7 +101,7 @@ void PairDPDfdtEnergyKokkos::init_style() error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); } - /** rand_pool.init(random,seed);/**/ + rand_pool.init(random,seed); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index deb264c37e..e065d71d3e 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -89,11 +89,11 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { DAT::tdual_efloat_1d k_duCond,k_duMech; - Kokkos::Random_XorShift64_Pool rand_pool; - typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; + // Kokkos::Random_XorShift64_Pool rand_pool; + // typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - // RandPoolWrap rand_pool; - // typedef RandWrap rand_type; + RandPoolWrap rand_pool; + typedef RandWrap rand_type; typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; From e4b544f934bd816a31759b654f3c26c9ecf36ebd Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 17:53:45 -0500 Subject: [PATCH 166/439] Make pair_dpd_fdt_energy's random seed public so fix_shardlow can use it. --- src/USER-DPD/pair_dpd_fdt_energy.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index f8303d4854..dce39f83f0 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -46,11 +46,11 @@ class PairDPDfdtEnergy : public Pair { double **sigma,**kappa; double *duCond,*duMech; + int seed; class RanMars *random; protected: double cut_global; - int seed; bool splitFDT_flag; bool a0_is_zero; From 3eba3e5a1b756e4a125e0f88201a2c54399e42ce Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 17:57:13 -0500 Subject: [PATCH 167/439] USER-DPD Kokkos: for deterministic results, serialize bin_atoms() for now. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index ebd07752b0..98ec638be9 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -140,7 +140,7 @@ void NBinSSAKokkos::bin_atoms() subhi_[1] = domain->subhi[1]; subhi_[2] = domain->subhi[2]; - Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); if (iAIR > 0) { // include only ghost atoms in an AIR const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); @@ -188,7 +188,7 @@ void NBinSSAKokkos::bin_atoms() NPairSSAKokkosBinAtomsFunctor f(*this); - Kokkos::parallel_for(atom->nlocal, f); + Kokkos::parallel_for(Kokkos::RangePolicy(0, atom->nlocal), f); DeviceType::fence(); deep_copy(h_resize, d_resize); From a5507b291d3d78d93136053d530f8be51d57728c Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Feb 2017 18:00:20 -0500 Subject: [PATCH 168/439] USER-DPD Kokkos: give each workItem index a unique instance of RanMars Makes fix_shardlow_kokkos deterministic across runs and thread count. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 27 ++++++++++++++++++++++++++- src/KOKKOS/fix_shardlow_kokkos.h | 6 ++++-- 2 files changed, 30 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index e82991bcba..a5e02f3dd8 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -90,7 +90,12 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; +#ifdef USE_RAND_MARS + maxRNG = 0; + pp_random = NULL; +#else p_rand_pool = &(k_pairDPDE->rand_pool); +#endif // } else { // comm_forward = 3; // comm_reverse = 3; @@ -119,6 +124,11 @@ template FixShardlowKokkos::~FixShardlowKokkos() { ghostmax = 0; + if (pp_random) { + for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; + delete[] pp_random; + pp_random = NULL; + } } /* ---------------------------------------------------------------------- */ @@ -418,7 +428,7 @@ void FixShardlowKokkos::ssa_update_dpde( ) { #ifdef USE_RAND_MARS - class RanMars *pRNG = k_pairDPDE->random; + class RanMars *pRNG = pp_random[id]; #else rand_type rand_gen = p_rand_pool->get_state(); #endif @@ -618,6 +628,21 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; + int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); + if (maxWorkItemCt > maxRNG) { + if (pp_random) { + for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; + delete[] pp_random; + pp_random = NULL; + } + maxRNG = maxWorkItemCt; + pp_random = new RanMars*[maxRNG]; + for (int i = 1; i < maxRNG; ++i) { + pp_random[i] = new RanMars(lmp, k_pairDPDE->seed + comm->me + comm->nprocs*i); + } + pp_random[0] = k_pairDPDE->random; + } + #ifdef DEBUG_PAIR_CT for (int i = 0; i < 2; ++i) for (int j = 0; j < 3; ++j) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index f71ca1ce11..95e8add64a 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -75,8 +75,10 @@ class FixShardlowKokkos : public FixShardlow { // Kokkos::Random_XorShift64_Pool rand_pool; // typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - RandPoolWrap *p_rand_pool; - typedef RandWrap rand_type; +// RandPoolWrap *p_rand_pool; +// typedef RandWrap rand_type; + int maxRNG; + class RanMars **pp_random; Kokkos::DualView k_params; typename Kokkos::DualView Date: Tue, 28 Feb 2017 12:49:11 -0500 Subject: [PATCH 169/439] USER-DPD Kokkos: Add "#ifdef DPD_USE_RAN_MARS" toggle Also, initialize the rand_pool with a seed in init_style() --- src/KOKKOS/fix_shardlow_kokkos.cpp | 14 ++++++++----- src/KOKKOS/fix_shardlow_kokkos.h | 11 +++++------ src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 13 +++++++++++- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 24 +++++++++++++++++++---- 4 files changed, 46 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index a5e02f3dd8..9bac6250da 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -90,7 +90,7 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS maxRNG = 0; pp_random = NULL; #else @@ -124,11 +124,13 @@ template FixShardlowKokkos::~FixShardlowKokkos() { ghostmax = 0; +#ifdef DPD_USE_RAN_MARS if (pp_random) { for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; delete[] pp_random; pp_random = NULL; } +#endif } /* ---------------------------------------------------------------------- */ @@ -427,7 +429,7 @@ void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id ) { -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS class RanMars *pRNG = pp_random[id]; #else rand_type rand_gen = p_rand_pool->get_state(); @@ -505,7 +507,7 @@ void FixShardlowKokkos::ssa_update_dpde( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); #else double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); @@ -518,7 +520,7 @@ void FixShardlowKokkos::ssa_update_dpde( // Compute uCond double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; -#ifdef USE_RAND_MARS +#ifdef DPD_USE_RAN_MARS double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian(); #else double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); @@ -598,7 +600,7 @@ void FixShardlowKokkos::ssa_update_dpde( ii++; } -#ifndef USE_RAND_MARS +#ifndef DPD_USE_RAN_MARS p_rand_pool->free_state(rand_gen); #endif } @@ -628,6 +630,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; +#ifdef DPD_USE_RAN_MARS int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); if (maxWorkItemCt > maxRNG) { if (pp_random) { @@ -642,6 +645,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) } pp_random[0] = k_pairDPDE->random; } +#endif #ifdef DEBUG_PAIR_CT for (int i = 0; i < 2; ++i) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 95e8add64a..011c16dc60 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -70,15 +70,14 @@ class FixShardlowKokkos : public FixShardlow { protected: // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; -// Kokkos::Random_XorShift64_Pool *p_rand_pool; -// Kokkos::Random_XorShift64_Pool rand_pool; -// typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - -// RandPoolWrap *p_rand_pool; -// typedef RandWrap rand_type; +#ifdef DPD_USE_RAN_MARS int maxRNG; class RanMars **pp_random; +#else + Kokkos::Random_XorShift64_Pool *p_rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; +#endif Kokkos::DualView k_params; typename Kokkos::DualView PairDPDfdtEnergyKokkos::PairDPDfdtEnergyKokkos(LAMMPS *lmp) : - PairDPDfdtEnergy(lmp),rand_pool(12345 /* not actually used, seed + comm->me */, lmp) + PairDPDfdtEnergy(lmp), +#ifdef DPD_USE_RAN_MARS + rand_pool(0 /* unused */, lmp) +#else + rand_pool() +#endif { atomKK = (AtomKokkos *) atom; execution_space = ExecutionSpaceFromDevice::space; @@ -68,7 +73,9 @@ PairDPDfdtEnergyKokkos::~PairDPDfdtEnergyKokkos() memory->destroy_kokkos(k_cutsq,cutsq); +#ifdef DPD_USE_RAN_MARS rand_pool.destroy(); +#endif } /* ---------------------------------------------------------------------- @@ -101,7 +108,11 @@ void PairDPDfdtEnergyKokkos::init_style() error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); } +#ifdef DPD_USE_RAN_MARS rand_pool.init(random,seed); +#else + rand_pool.init(seed + comm->me,DeviceType::max_hardware_threads()); +#endif } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index e065d71d3e..a32539242a 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,11 +22,25 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H + +#ifndef ALLOW_NON_DETERMINISTIC_DPD +#ifdef KOKKOS_HAVE_CUDA +//FIXME print some warning +#endif +#ifndef DPD_USE_RAN_MARS +#define DPD_USE_RAN_MARS +#endif +#endif + + #include "pair_dpd_fdt_energy.h" #include "pair_kokkos.h" #include "kokkos_type.h" -#include "Kokkos_Random.hpp" +#ifdef DPD_USE_RAN_MARS #include "rand_pool_wrap_kokkos.h" +#else +#include "Kokkos_Random.hpp" +#endif namespace LAMMPS_NS { @@ -89,11 +103,13 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { DAT::tdual_efloat_1d k_duCond,k_duMech; - // Kokkos::Random_XorShift64_Pool rand_pool; - // typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; - +#ifdef DPD_USE_RAN_MARS RandPoolWrap rand_pool; typedef RandWrap rand_type; +#else + Kokkos::Random_XorShift64_Pool rand_pool; + typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; +#endif typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; From b26a434a502d953b3b7fd2772a4bbc5a5091f468 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 28 Feb 2017 12:53:56 -0500 Subject: [PATCH 170/439] USER-DPD Kokkos: Add "#ifdef ALLOW_NON_DETERMINISTIC_SSA" toggle SSA atom binning algorithm was adjusted to do as much work in parallel while preserving deterministic behavior. The final step is done serially to preserve deterministic behavior. An alternative would be to sort the contents of the bins so that they are always in the same order. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 189 +++++++++++++++++++-------------- src/KOKKOS/nbin_ssa_kokkos.h | 65 ++++++++++++ 2 files changed, 172 insertions(+), 82 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 98ec638be9..53f3f2fc80 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -115,89 +115,31 @@ void NBinSSAKokkos::bin_atoms() last_bin = update->ntimestep; int i; + int nlocal = atom->nlocal; + int nghost = atom->nghost; + int nall = nlocal + nghost; - // bin the ghost atoms - h_resize() = 1; - while(h_resize() > 0) { - h_resize() = 0; - deep_copy(d_resize, h_resize); + atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); + x = atomKK->k_x.view(); - for (int i = 0; i < 8; i++) { - k_gbincount.h_view(i) = 0; - } - k_gbincount.modify(); - k_gbincount.sync(); - DeviceType::fence(); // FIXME? + sublo_[0] = domain->sublo[0]; + sublo_[1] = domain->sublo[1]; + sublo_[2] = domain->sublo[2]; + subhi_[0] = domain->subhi[0]; + subhi_[1] = domain->subhi[1]; + subhi_[2] = domain->subhi[2]; - atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); - x = atomKK->k_x.view(); + bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; + bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; - // I don't think these two lines need to be repeated here... - TIM 20170216 - sublo_[0] = domain->sublo[0]; - sublo_[1] = domain->sublo[1]; - sublo_[2] = domain->sublo[2]; - subhi_[0] = domain->subhi[0]; - subhi_[1] = domain->subhi[1]; - subhi_[2] = domain->subhi[2]; + k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",nall); + binID = k_binID.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(atom->nlocal,atom->nlocal+atom->nghost), KOKKOS_LAMBDA (const int i) { - const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); - if (iAIR > 0) { // include only ghost atoms in an AIR - const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); - if(ac < (int) gbins.dimension_1()) { - gbins(iAIR, ac) = i; - } else { - d_resize() = 1; - } - } - }); - DeviceType::fence(); - - deep_copy(h_resize, d_resize); - if(h_resize()) { - k_gbincount.modify(); - k_gbincount.sync(); - for (i = 1; i < 8; i++) { - if (k_gbincount.h_view(i) > ghosts_per_gbin) { - ghosts_per_gbin = k_gbincount.h_view(i); - } - } - k_gbins = DAT::tdual_int_2d("gbins", 8, ghosts_per_gbin); - gbins = k_gbins.view(); - } - } - c_gbins = gbins; // gbins won't change until the next bin_atoms - - // bin the local atoms - h_resize() = 1; - while(h_resize() > 0) { - h_resize() = 0; - deep_copy(d_resize, h_resize); - - MemsetZeroFunctor f_zero; - f_zero.ptr = (void*) k_bincount.view().ptr_on_device(); - Kokkos::parallel_for(mbins, f_zero); - DeviceType::fence(); - - atomKK->sync(ExecutionSpaceFromDevice::space,X_MASK); - x = atomKK->k_x.view(); - - // I don't think these two lines need to be repeated here... - TIM 20170216 - bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2]; - bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2]; - - NPairSSAKokkosBinAtomsFunctor f(*this); - - Kokkos::parallel_for(Kokkos::RangePolicy(0, atom->nlocal), f); - DeviceType::fence(); - - deep_copy(h_resize, d_resize); - if(h_resize()) { - - atoms_per_bin += 16; - k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin); - bins = k_bins.view(); - } + // find each local atom's binID + { + atoms_per_bin = 0; + NPairSSAKokkosBinIDAtomsFunctor f(*this); + Kokkos::parallel_reduce(nlocal, f, atoms_per_bin); } deep_copy(h_lbinxlo, d_lbinxlo); deep_copy(h_lbinylo, d_lbinylo); @@ -205,7 +147,72 @@ void NBinSSAKokkos::bin_atoms() deep_copy(h_lbinxhi, d_lbinxhi); deep_copy(h_lbinyhi, d_lbinyhi); deep_copy(h_lbinzhi, d_lbinzhi); + + // find each ghost's binID (AIR number) + { + for (int i = 0; i < 8; i++) k_gbincount.h_view(i) = 0; + k_gbincount.modify(); + k_gbincount.sync(); + DeviceType::fence(); // FIXME? + ghosts_per_gbin = 0; + NPairSSAKokkosBinIDGhostsFunctor f(*this); + Kokkos::parallel_reduce(Kokkos::RangePolicy(nlocal,nall), f, ghosts_per_gbin); + } + + // actually bin the ghost atoms + { + if(ghosts_per_gbin > (int) gbins.dimension_1()) { + k_gbins = DAT::tdual_int_2d("gbins", 8, ghosts_per_gbin); + gbins = k_gbins.view(); + } + for (int i = 0; i < 8; i++) k_gbincount.h_view(i) = 0; + k_gbincount.modify(); + k_gbincount.sync(); + DeviceType::fence(); // FIXME? + + Kokkos::parallel_for( +#ifdef ALLOW_NON_DETERMINISTIC_SSA + Kokkos::RangePolicy(nlocal,nall) +#else + Kokkos::RangePolicy(nlocal,nall) +#endif + , KOKKOS_LAMBDA (const int i) { + const int iAIR = binID(i); + if (iAIR > 0) { // include only ghost atoms in an AIR + const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); + gbins(iAIR, ac) = i; + } + }); + DeviceType::fence(); + } + c_gbins = gbins; // gbins won't change until the next bin_atoms + + // actually bin the local atoms + { + if ((mbins > (int) bins.dimension_0()) || + (atoms_per_bin > (int) bins.dimension_1())) { + k_bins = DAT::tdual_int_2d("bins", mbins, atoms_per_bin); + bins = k_bins.view(); + } + MemsetZeroFunctor f_zero; + f_zero.ptr = (void*) k_bincount.view().ptr_on_device(); + Kokkos::parallel_for(mbins, f_zero); + DeviceType::fence(); + + NPairSSAKokkosBinAtomsFunctor f(*this); +#ifdef ALLOW_NON_DETERMINISTIC_SSA + Kokkos::parallel_for(nlocal, f); +#else + Kokkos::parallel_for(Kokkos::RangePolicy(0, nlocal), f); +#endif + DeviceType::fence(); + + } c_bins = bins; // bins won't change until the next bin_atoms + +//now dispose of the k_binID array + k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",0); + binID = k_binID.view(); } /* ---------------------------------------------------------------------- */ @@ -213,9 +220,19 @@ void NBinSSAKokkos::bin_atoms() template KOKKOS_INLINE_FUNCTION void NBinSSAKokkos::binAtomsItem(const int &i) const +{ + const int ibin = binID(i); + const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1); + bins(ibin, ac) = i; +} + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binIDAtomsItem(const int &i, int &update) const { int loc[3]; const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); + binID(i) = ibin; // Find the bounding box of the local atoms in the bins if (loc[0] < d_lbinxlo()) Kokkos::atomic_fetch_min(&d_lbinxlo(),loc[0]); @@ -226,10 +243,18 @@ void NBinSSAKokkos::binAtomsItem(const int &i) const if (loc[2] >= d_lbinzhi()) Kokkos::atomic_fetch_max(&d_lbinzhi(),loc[2] + 1); const int ac = Kokkos::atomic_fetch_add(&(bincount[ibin]), (int)1); - if(ac < (int) bins.dimension_1()) { - bins(ibin, ac) = i; - } else { - d_resize() = 1; + if (update <= ac) update = ac + 1; +} + +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::binIDGhostsItem(const int &i, int &update) const +{ + const int iAIR = coord2ssaAIR(x(i, 0), x(i, 1), x(i, 2)); + binID(i) = iAIR; + if (iAIR > 0) { // include only ghost atoms in an AIR + const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); + if (update <= ac) update = ac + 1; } } diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 488c1034f5..69f05c9304 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -41,6 +41,11 @@ class NBinSSAKokkos : public NBinStandard { void bin_atoms_setup(int); void bin_atoms(); + // temporary array to hold the binID for each atom + DAT::tdual_int_1d k_binID; + typename AT::t_int_1d binID; + typename AT::t_int_1d_const c_binID; + int atoms_per_bin; DAT::tdual_int_1d k_bincount; DAT::tdual_int_2d k_bins; @@ -77,6 +82,12 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binAtomsItem(const int &i) const; + KOKKOS_INLINE_FUNCTION + void binIDAtomsItem(const int &i, int &update) const; + + KOKKOS_INLINE_FUNCTION + void binIDGhostsItem(const int &i, int &update) const; + /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number ------------------------------------------------------------------------- */ @@ -165,6 +176,60 @@ struct NPairSSAKokkosBinAtomsFunctor { } }; +template +struct NPairSSAKokkosBinIDAtomsFunctor { + typedef DeviceType device_type; + typedef int value_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinIDAtomsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinIDAtomsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i, value_type& update) const { + c.binIDAtomsItem(i, update); + } + + KOKKOS_INLINE_FUNCTION + void join (volatile value_type& dst, + const volatile value_type& src) const { + if (dst < src) dst = src; + } + + KOKKOS_INLINE_FUNCTION + void init (value_type& dst) const { + dst = INT_MIN; + } +}; + +template +struct NPairSSAKokkosBinIDGhostsFunctor { + typedef DeviceType device_type; + typedef int value_type; + + const NBinSSAKokkos c; + + NPairSSAKokkosBinIDGhostsFunctor(const NBinSSAKokkos &_c): + c(_c) {}; + ~NPairSSAKokkosBinIDGhostsFunctor() {} + KOKKOS_INLINE_FUNCTION + void operator() (const int & i, value_type& update) const { + c.binIDGhostsItem(i, update); + } + + KOKKOS_INLINE_FUNCTION + void join (volatile value_type& dst, + const volatile value_type& src) const { + if (dst < src) dst = src; + } + + KOKKOS_INLINE_FUNCTION + void init (value_type& dst) const { + dst = INT_MIN; + } +}; + } #endif From 0982331c71fbb9d9420e26c47dfad1a0392fd028 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 09:49:24 -0500 Subject: [PATCH 171/439] USER-DPD Kokkos: replicate 7a593c2f bugfix to pair_table_rx_kokkos.cpp --- src/KOKKOS/pair_table_rx_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 58108c9308..2a1ee2c0b1 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -984,7 +984,7 @@ void PairTableRXKokkos::coeff(int narg, char **arg) nspecies = atom->nspecies_dpd; if(nspecies==0) error->all(FLERR,"There are no rx species specified."); int n; - n = strlen(arg[3]) + 1; + n = strlen(arg[4]) + 1; site1 = new char[n]; strcpy(site1,arg[4]); @@ -995,7 +995,7 @@ void PairTableRXKokkos::coeff(int narg, char **arg) if (ispecies == nspecies && strcmp(site1,"1fluid") != 0) error->all(FLERR,"Site1 name not recognized in pair coefficients"); - n = strlen(arg[4]) + 1; + n = strlen(arg[5]) + 1; site2 = new char[n]; strcpy(site2,arg[5]); From 6e26358ec3eade9bb35f4dc1ad48b5374cec417d Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 11:46:26 -0500 Subject: [PATCH 172/439] lib kokkos bugfix: on a CUDA host, the random state wasn't preserved. Random_XorShift*_Pool::free_state() has two purposes: 1) update the state value kept in the pool 2) unlock the state For a CUDA host thread, ONLY skip step 2, not both. --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index d376173bf1..2fb6b553c2 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -1204,8 +1204,8 @@ Random_XorShift64 Random_XorShift64_Pool::get_state( template<> KOKKOS_INLINE_FUNCTION void Random_XorShift64_Pool::free_state(const Random_XorShift64 &state) const { -#ifdef __CUDA_ARCH__ state_(state.state_idx_) = state.state_; +#ifdef __CUDA_ARCH__ locks_(state.state_idx_) = 0; return; #endif @@ -1240,9 +1240,9 @@ Random_XorShift1024 Random_XorShift1024_Pool::get_st template<> KOKKOS_INLINE_FUNCTION void Random_XorShift1024_Pool::free_state(const Random_XorShift1024 &state) const { -#ifdef __CUDA_ARCH__ for(int i=0; i<16; i++) state_(state.state_idx_,i) = state.state_[i]; +#ifdef __CUDA_ARCH__ locks_(state.state_idx_) = 0; return; #endif From 641bf72f2030f78d1ecfbbedc60704f4215d9662 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 11:52:33 -0500 Subject: [PATCH 173/439] lib kokkos: Enable deterministic use of Random_XorShift*_Pool. Add support for lock-free and deterministic use of Random_XorShift*_Pool by giving state_idx selection and lock responsibility up to the application. Done by an overload of get_state() to take sate_idx as an argument that the appplication guarantees is concurrently unique and within the range of num_states that the application passed to init(). In other words, this allows the RNG state to be associated with some application specific index, rather than a runtime arbitrary thread ID, and thus the application can control which work is performed using which RNG in a deterministic manner, regardless of which thread performs the work. --- lib/kokkos/algorithms/src/Kokkos_Random.hpp | 12 ++++++++++++ 1 file changed, 12 insertions(+) diff --git a/lib/kokkos/algorithms/src/Kokkos_Random.hpp b/lib/kokkos/algorithms/src/Kokkos_Random.hpp index 2fb6b553c2..a0d666183c 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Random.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Random.hpp @@ -752,6 +752,12 @@ namespace Kokkos { return Random_XorShift64(state_(i),i); } + // NOTE: state_idx MUST be unique and less than num_states + KOKKOS_INLINE_FUNCTION + Random_XorShift64 get_state(const int state_idx) const { + return Random_XorShift64(state_(state_idx),state_idx); + } + KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift64& state) const { state_(state.state_idx_) = state.state_; @@ -1006,6 +1012,12 @@ namespace Kokkos { return Random_XorShift1024(state_,p_(i),i); }; + // NOTE: state_idx MUST be unique and less than num_states + KOKKOS_INLINE_FUNCTION + Random_XorShift1024 get_state(const int state_idx) const { + return Random_XorShift1024(state_,p_(state_idx),state_idx); + } + KOKKOS_INLINE_FUNCTION void free_state(const Random_XorShift1024& state) const { for(int i = 0; i<16; i++) From 268e855a151360861f7b6059414356af1323e997 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 14:14:29 -0500 Subject: [PATCH 174/439] USER-DPD Kokkos: bugfix for the rare case were the SSA ghost processing has more parallelism than for the locals. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 9bac6250da..8b6432e2dc 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -50,7 +50,6 @@ #include "neighbor.h" #include "neigh_list_kokkos.h" #include "neigh_request.h" -#include "random_mars.h" #include "memory.h" #include "domain.h" #include "modify.h" @@ -632,6 +631,9 @@ void FixShardlowKokkos::initial_integrate(int vflag) #ifdef DPD_USE_RAN_MARS int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); + if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) { + maxWorkItemCt = (int) ssa_gitemLoc.dimension_1(); + } if (maxWorkItemCt > maxRNG) { if (pp_random) { for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; From ed089c34cfda77885d235ade1a285d30109ce157 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 14:18:14 -0500 Subject: [PATCH 175/439] USER-DPD Kokkos: Now use the deterministic Random_XorShift64() for SSA --- src/KOKKOS/fix_shardlow_kokkos.cpp | 49 ++++++++++++++--------- src/KOKKOS/fix_shardlow_kokkos.h | 7 +++- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 1 - src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 17 ++++---- 4 files changed, 44 insertions(+), 30 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 8b6432e2dc..996f37257d 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -89,11 +89,9 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a // if(k_pairDPDE){ comm_forward = 3; comm_reverse = 5; -#ifdef DPD_USE_RAN_MARS maxRNG = 0; +#ifdef DPD_USE_RAN_MARS pp_random = NULL; -#else - p_rand_pool = &(k_pairDPDE->rand_pool); #endif // } else { // comm_forward = 3; @@ -281,10 +279,14 @@ void FixShardlowKokkos::setup_pre_neighbor() template template void FixShardlowKokkos::ssa_update_dpd( - int start_ii, int count + int start_ii, int count, int id ) { - rand_type rand_gen = p_rand_pool->get_state(); +#ifdef DPD_USE_RAN_MARS + class RanMars *pRNG = pp_random[id]; +#else + rand_type rand_gen = rand_pool.get_state(id); +#endif const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j const double boltz_inv = 1.0/force->boltz; @@ -350,7 +352,12 @@ void FixShardlowKokkos::ssa_update_dpd( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; - double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * +#ifdef DPD_USE_RAN_MARS + pRNG->gaussian(); +#else + rand_gen.normal(); +#endif const double mass_j = masses(massPerI ? j : jtype); double massinv_j = 1.0 / mass_j; @@ -412,7 +419,9 @@ void FixShardlowKokkos::ssa_update_dpd( v(i, 2) = vzi; } - p_rand_pool->free_state(rand_gen); +#ifndef DPD_USE_RAN_MARS + rand_pool.free_state(rand_gen); +#endif } #endif @@ -431,7 +440,7 @@ void FixShardlowKokkos::ssa_update_dpde( #ifdef DPD_USE_RAN_MARS class RanMars *pRNG = pp_random[id]; #else - rand_type rand_gen = p_rand_pool->get_state(); + rand_type rand_gen = rand_pool.get_state(id); #endif const double boltz_inv = 1.0/force->boltz; @@ -506,10 +515,11 @@ void FixShardlowKokkos::ssa_update_dpde( double halfsigma_ij = STACKPARAMS?m_params[itype][jtype].halfsigma:params(itype,jtype).halfsigma; double halfgamma_ij = halfsigma_ij*halfsigma_ij*boltz_inv*theta_ij_inv; + double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * #ifdef DPD_USE_RAN_MARS - double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * pRNG->gaussian(); + pRNG->gaussian(); #else - double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * rand_gen.normal(); + rand_gen.normal(); #endif const double mass_j = masses(massPerI ? j : jtype); @@ -519,10 +529,11 @@ void FixShardlowKokkos::ssa_update_dpde( // Compute uCond double kappa_ij = STACKPARAMS?m_params[itype][jtype].kappa:params(itype,jtype).kappa; double alpha_ij = STACKPARAMS?m_params[itype][jtype].alpha:params(itype,jtype).alpha; + double del_uCond = alpha_ij*wr*dtsqrt * #ifdef DPD_USE_RAN_MARS - double del_uCond = alpha_ij*wr*dtsqrt * pRNG->gaussian(); + pRNG->gaussian(); #else - double del_uCond = alpha_ij*wr*dtsqrt * rand_gen.normal(); + rand_gen.normal(); #endif del_uCond += kappa_ij*(theta_i_inv - theta_j_inv)*wdt; @@ -600,7 +611,7 @@ void FixShardlowKokkos::ssa_update_dpde( } #ifndef DPD_USE_RAN_MARS - p_rand_pool->free_state(rand_gen); + rand_pool.free_state(rand_gen); #endif } @@ -629,25 +640,27 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; -#ifdef DPD_USE_RAN_MARS int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) { maxWorkItemCt = (int) ssa_gitemLoc.dimension_1(); } if (maxWorkItemCt > maxRNG) { +#ifdef DPD_USE_RAN_MARS if (pp_random) { for (int i = 1; i < maxRNG; ++i) delete pp_random[i]; delete[] pp_random; pp_random = NULL; } - maxRNG = maxWorkItemCt; - pp_random = new RanMars*[maxRNG]; - for (int i = 1; i < maxRNG; ++i) { + pp_random = new RanMars*[maxWorkItemCt]; + for (int i = 1; i < maxWorkItemCt; ++i) { pp_random[i] = new RanMars(lmp, k_pairDPDE->seed + comm->me + comm->nprocs*i); } pp_random[0] = k_pairDPDE->random; - } +#else + rand_pool.init(k_pairDPDE->seed + comm->me, maxWorkItemCt); #endif + maxRNG = maxWorkItemCt; + } #ifdef DEBUG_PAIR_CT for (int i = 0; i < 2; ++i) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 011c16dc60..c4711f5b8b 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -71,11 +71,14 @@ class FixShardlowKokkos : public FixShardlow { // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; -#ifdef DPD_USE_RAN_MARS int maxRNG; +#ifdef DPD_USE_RAN_MARS class RanMars **pp_random; +#elif defined(DPD_USE_Random_XorShift1024) + Kokkos::Random_XorShift1024_Pool rand_pool; + typedef typename Kokkos::Random_XorShift1024_Pool::generator_type rand_type; #else - Kokkos::Random_XorShift64_Pool *p_rand_pool; + Kokkos::Random_XorShift64_Pool rand_pool; typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; #endif diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index e534f97391..ba61185a57 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -28,7 +28,6 @@ #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" -#include "random_mars.h" #include "memory.h" #include "modify.h" #include "pair_dpd_fdt_energy_kokkos.h" diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index a32539242a..74fe5a63b8 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,16 +22,12 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H +//#define DPD_USE_RAN_MARS +#define DPD_USE_Random_XorShift64 -#ifndef ALLOW_NON_DETERMINISTIC_DPD -#ifdef KOKKOS_HAVE_CUDA -//FIXME print some warning +#if !defined(DPD_USE_RAN_MARS) && !defined(DPD_USE_Random_XorShift64) && !defined(Random_XorShift1024) +#define DPD_USE_Random_XorShift64 #endif -#ifndef DPD_USE_RAN_MARS -#define DPD_USE_RAN_MARS -#endif -#endif - #include "pair_dpd_fdt_energy.h" #include "pair_kokkos.h" @@ -106,9 +102,12 @@ class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy { #ifdef DPD_USE_RAN_MARS RandPoolWrap rand_pool; typedef RandWrap rand_type; -#else +#elif defined(DPD_USE_Random_XorShift64) Kokkos::Random_XorShift64_Pool rand_pool; typedef typename Kokkos::Random_XorShift64_Pool::generator_type rand_type; +#elif defined(DPD_USE_Random_XorShift1024) + Kokkos::Random_XorShift1024_Pool rand_pool; + typedef typename Kokkos::Random_XorShift1024_Pool::generator_type rand_type; #endif typename ArrayTypes::tdual_ffloat_2d k_cutsq; From 8210b25fb848c15484a2dd4dd46af2c933e28bd1 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Wed, 1 Mar 2017 15:34:24 -0500 Subject: [PATCH 176/439] USER-DPD Kokkos: replicate 9a560b90 bugfix to atom_vec_dpd_kokkos.cpp --- src/KOKKOS/atom_vec_dpd_kokkos.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp index 820f11c215..146ae8f7dd 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp +++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp @@ -1048,8 +1048,6 @@ int AtomVecDPDKokkos::pack_comm_hybrid(int n, int *list, double *buf) buf[m++] = h_uCond[j]; buf[m++] = h_uMech[j]; buf[m++] = h_uChem[j]; - buf[m++] = h_uCG[j]; - buf[m++] = h_uCGnew[j]; } return m; } @@ -1245,8 +1243,6 @@ int AtomVecDPDKokkos::unpack_comm_hybrid(int n, int first, double *buf) h_uCond(i) = buf[m++]; h_uMech(i) = buf[m++]; h_uChem(i) = buf[m++]; - h_uCG(i) = buf[m++]; - h_uCGnew(i) = buf[m++]; } modified(Host,DPDTHETA_MASK | UCOND_MASK | From d95fbf3a5e4afb3aaef5d9d931893a06dd609d94 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 2 Mar 2017 15:01:41 -0500 Subject: [PATCH 177/439] USER-DPD Kokkos: use Random_XorShift64() by default, but allow overrides --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.h | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h index 74fe5a63b8..fcf4b33a7a 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.h @@ -22,9 +22,6 @@ PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos) #ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H #define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H -//#define DPD_USE_RAN_MARS -#define DPD_USE_Random_XorShift64 - #if !defined(DPD_USE_RAN_MARS) && !defined(DPD_USE_Random_XorShift64) && !defined(Random_XorShift1024) #define DPD_USE_Random_XorShift64 #endif From 27d2e9bf56f04fbb598443b84fb1c8f18f53a9aa Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 2 Mar 2017 15:03:33 -0500 Subject: [PATCH 178/439] USER-DPD: add npair_halffull_newton_ssa to Purge.list With the new SSA neighbor list, half from full can't work, and will break compiles if the old files are in the src directory --- src/Purge.list | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/Purge.list b/src/Purge.list index 554c5df824..772961bbdf 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -16,6 +16,9 @@ style_region.h style_neigh_bin.h style_neigh_pair.h style_neigh_stencil.h +# deleted on 01 Mar 2017 +npair_halffull_newton_ssa.cpp +npair_halffull_newton_ssa.h # deleted on ## XXX 2016 accelerator_intel.h neigh_bond.cpp From 3820c5881d5c8af44baa45c12771a7971fb668ca Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 2 Mar 2017 14:02:49 -0700 Subject: [PATCH 179/439] Adding fix_wall_lj93_kokkos --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/fix_wall_lj93_kokkos.cpp | 104 ++++++++++++++++++++++++++++ src/KOKKOS/fix_wall_lj93_kokkos.h | 83 ++++++++++++++++++++++ src/fix_wall.cpp | 2 + src/fix_wall_lj93.h | 4 +- 5 files changed, 193 insertions(+), 2 deletions(-) create mode 100644 src/KOKKOS/fix_wall_lj93_kokkos.cpp create mode 100644 src/KOKKOS/fix_wall_lj93_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index ea70ae4ca1..10245631ab 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -105,6 +105,8 @@ action fix_setforce_kokkos.cpp action fix_setforce_kokkos.h action fix_momentum_kokkos.cpp action fix_momentum_kokkos.h +action fix_wall_lj93_kokkos.cpp +action fix_wall_lj93_kokkos.h action fix_wall_reflect_kokkos.cpp action fix_wall_reflect_kokkos.h action fix_dpd_energy_kokkos.cpp fix_dpd_energy.cpp diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.cpp b/src/KOKKOS/fix_wall_lj93_kokkos.cpp new file mode 100644 index 0000000000..38c7347e97 --- /dev/null +++ b/src/KOKKOS/fix_wall_lj93_kokkos.cpp @@ -0,0 +1,104 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "fix_wall_lj93_kokkos.h" +#include "atom_kokkos.h" +#include "error.h" +#include "atom_masks.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +template +FixWallLJ93Kokkos::FixWallLJ93Kokkos(LAMMPS *lmp, int narg, char **arg) : + FixWallLJ93(lmp, narg, arg) +{ + kokkosable = 1; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; +} + +/* ---------------------------------------------------------------------- + interaction of all particles in group with a wall + m = index of wall coeffs + which = xlo,xhi,ylo,yhi,zlo,zhi + error if any particle is on or behind wall +------------------------------------------------------------------------- */ + +template +void FixWallLJ93Kokkos::wall_particle(int m_in, int which, double coord_in) +{ + m = m_in; + coord = coord_in; + + atomKK->sync(execution_space, X_MASK|F_MASK|MASK_MASK); + x = atomKK->k_x.view(); + f = atomKK->k_f.view(); + mask = atomKK->k_mask.view(); + DAT::tdual_int_scalar k_oneflag = DAT::tdual_int_scalar("fix:oneflag"); + d_oneflag = k_oneflag.view(); + + int nlocal = atom->nlocal; + + dim = which / 2; + side = which % 2; + if (side == 0) side = -1; + + copymode = 1; + FixWallLJ93KokkosFunctor wp_functor(this); + Kokkos::parallel_reduce(nlocal,wp_functor,ewall); + DeviceType::fence(); + copymode = 0; + + atomKK->modified(execution_space, F_MASK); + + k_oneflag.template modify(); + k_oneflag.template sync(); + if (k_oneflag.h_view()) error->one(FLERR,"Particle on or inside fix wall surface"); +} + +template +KOKKOS_INLINE_FUNCTION +void FixWallLJ93Kokkos::wall_particle_item(int i, value_type ewall) const { + if (mask(i) & groupbit) { + double delta; + if (side < 0) delta = x(i,dim) - coord; + else delta = coord - x(i,dim); + if (delta >= cutoff[m]) return; + if (delta <= 0.0) { + d_oneflag() = 1; + return; + } + double rinv = 1.0/delta; + double r2inv = rinv*rinv; + double r4inv = r2inv*r2inv; + double r10inv = r4inv*r4inv*r2inv; + double fwall = side * (coeff1[m]*r10inv - coeff2[m]*r4inv); + f(i,dim) -= fwall; + ewall[0] += coeff3[m]*r4inv*r4inv*rinv - + coeff4[m]*r2inv*rinv - offset[m]; + ewall[m+1] += fwall; + } +} + +namespace LAMMPS_NS { +template class FixWallLJ93Kokkos; +#ifdef KOKKOS_HAVE_CUDA +template class FixWallLJ93Kokkos; +#endif +} diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h new file mode 100644 index 0000000000..3cb0a2d44c --- /dev/null +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -0,0 +1,83 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(wall/lj93/kk,FixWallLJ93Kokkos) +FixStyle(wall/lj93/kk/device,FixWallLJ93Kokkos) +FixStyle(wall/lj93/kk/host,FixWallLJ93Kokkos) + +#else + +#ifndef LMP_FIX_WALL_LJ93_KOKKOS_H +#define LMP_FIX_WALL_LJ93_KOKKOS_H + +#include "fix_wall_lj93.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +template +class FixWallLJ93Kokkos : public FixWallLJ93 { + public: + typedef DeviceType device_type; + typedef ArrayTypes AT; + typedef double value_type[]; + + FixWallLJ93Kokkos(class LAMMPS *, int, char **); + void wall_particle(int, int, double); + + int m; + + KOKKOS_INLINE_FUNCTION + void wall_particle_item(int, value_type) const; + + private: + int dim,side; + double coord; + + typename AT::t_x_array x; + typename AT::t_f_array f; + typename AT::t_int_1d mask; + typename AT::t_int_scalar d_oneflag; +}; + +template +struct FixWallLJ93KokkosFunctor { + typedef DeviceType device_type ; + typedef double value_type[]; + const int value_count; + + FixWallLJ93Kokkos c; + FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr): + c(*c_ptr), + value_count(c.m) {} + KOKKOS_INLINE_FUNCTION + void operator()(const int i, value_type ewall) const { + c.wall_particle_item(i,ewall); + } +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Particle on or inside fix wall surface + +Particles must be "exterior" to the wall in order for energy/force to +be calculated. + +*/ diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp index 503b87f4a7..8b569cafc6 100644 --- a/src/fix_wall.cpp +++ b/src/fix_wall.cpp @@ -201,6 +201,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) : FixWall::~FixWall() { + if (copymode) return; + for (int m = 0; m < nwall; m++) { delete [] xstr[m]; delete [] estr[m]; diff --git a/src/fix_wall_lj93.h b/src/fix_wall_lj93.h index 40337a5176..3763a02910 100644 --- a/src/fix_wall_lj93.h +++ b/src/fix_wall_lj93.h @@ -28,9 +28,9 @@ class FixWallLJ93 : public FixWall { public: FixWallLJ93(class LAMMPS *, int, char **); void precompute(int); - void wall_particle(int, int, double); + virtual void wall_particle(int, int, double); - private: + protected: double coeff1[6],coeff2[6],coeff3[6],coeff4[6],offset[6]; }; From 7e78921c96a5f822dd5c8942bc1fb204a3c747f3 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 10:12:44 -0500 Subject: [PATCH 180/439] USER-DPD Kokkos: propagate 763a00e8 bugfix to pair_multi_lucy_rx_kokkos.cpp --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 30b49a8e8d..d087546619 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -538,15 +538,15 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca rho_i_contrib += factor; if (NEWTON_PAIR || j < nlocal) a_rho[j] += factor; - } else if (rsq < d_cutsq(itype,jtype)) { - const double rcut = sqrt(d_cutsq(itype,jtype)); - const double tmpFactor = 1.0-sqrt(rsq)/rcut; - const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; - const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; - rho_i_contrib += factor; - if (NEWTON_PAIR || j < nlocal) - a_rho[j] += factor; } + } else if (rsq < d_cutsq(itype,jtype)) { + const double rcut = sqrt(d_cutsq(itype,jtype)); + const double tmpFactor = 1.0-sqrt(rsq)/rcut; + const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; + const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; + rho_i_contrib += factor; + if (NEWTON_PAIR || j < nlocal) + a_rho[j] += factor; } } From a7e855096215b5204b39bc7e54b080095909d6c4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 10:38:45 -0500 Subject: [PATCH 181/439] USER-DPD Kokkos: turn one_type optimization into a template specialization --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 28 +++++++++++++++++------- src/KOKKOS/pair_multi_lucy_rx_kokkos.h | 7 +++--- 2 files changed, 23 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index d087546619..11dbfabf3a 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -454,7 +454,7 @@ void PairMultiLucyRXKokkos::computeLocalDensity() const double pi = MathConst::MY_PI; const bool newton_pair = force->newton_pair; - one_type = (atom->ntypes == 1); + const bool one_type = (atom->ntypes == 1); // Special cut-off values for when there's only one type. cutsq_type11 = cutsq[1][1]; @@ -471,14 +471,26 @@ void PairMultiLucyRXKokkos::computeLocalDensity() if (neighflag == HALF) { if (newton_pair) - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } else if (neighflag == HALFTHREAD) { if (newton_pair) - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); else - Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } atomKK->modified(execution_space,DPDRHO_MASK); @@ -498,9 +510,9 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXZero, const } template -template +template KOKKOS_INLINE_FUNCTION -void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { +void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLocalDensity, const int &ii) const { // The rho array is atomic for Half/Thread neighbor style @@ -528,7 +540,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double delz = ztmp - x(j,2); const double rsq = delx*delx + dely*dely + delz*delz; - if (one_type) { + if (ONE_TYPE) { if (rsq < cutsq_type11) { const double rcut = rcut_type11; const double r_over_rcut = sqrt(rsq) / rcut; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h index 1e84e3efd8..8556319531 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h @@ -39,7 +39,7 @@ struct TagPairMultiLucyRXCompute{}; struct TagPairMultiLucyRXZero{}; -template +template struct TagPairMultiLucyRXComputeLocalDensity{}; template @@ -88,9 +88,9 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { KOKKOS_INLINE_FUNCTION void operator()(TagPairMultiLucyRXZero, const int&) const; - template + template KOKKOS_INLINE_FUNCTION - void operator()(TagPairMultiLucyRXComputeLocalDensity, const int&) const; + void operator()(TagPairMultiLucyRXComputeLocalDensity, const int&) const; template KOKKOS_INLINE_FUNCTION @@ -103,7 +103,6 @@ class PairMultiLucyRXKokkos : public PairMultiLucyRX { int neighflag; int eflag,vflag; - bool one_type; double cutsq_type11; double rcut_type11; double factor_type11; From c468727db0927c45c25a43d0285265ed01a5a765 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 3 Mar 2017 10:49:15 -0700 Subject: [PATCH 182/439] Fixing issue in fix_wall_lj93_kokkos --- src/KOKKOS/fix_wall_lj93_kokkos.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fix_wall_lj93_kokkos.h b/src/KOKKOS/fix_wall_lj93_kokkos.h index 3cb0a2d44c..64f3c59a62 100644 --- a/src/KOKKOS/fix_wall_lj93_kokkos.h +++ b/src/KOKKOS/fix_wall_lj93_kokkos.h @@ -61,7 +61,7 @@ struct FixWallLJ93KokkosFunctor { FixWallLJ93Kokkos c; FixWallLJ93KokkosFunctor(FixWallLJ93Kokkos* c_ptr): c(*c_ptr), - value_count(c.m) {} + value_count(c_ptr->m+1) {} KOKKOS_INLINE_FUNCTION void operator()(const int i, value_type ewall) const { c.wall_particle_item(i,ewall); From 0651ea7f69c33ed026199928476297f9a485e00b Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 12:50:13 -0500 Subject: [PATCH 183/439] USER-DPD Kokkos: work around CUDA not having max_hardware_threads() --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 36 +++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index ba61185a57..99a364eb86 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -114,6 +114,42 @@ void PairDPDfdtEnergyKokkos::init_style() #endif } +#if defined(KOKKOS_ENABLE_CUDA) && defined(__CUDACC__) +// CUDA specialization of init_style to properly call rand_pool.init() +template<> +void PairDPDfdtEnergyKokkos::init_style() +{ + PairDPDfdtEnergy::init_style(); + + // irequest = neigh request made by parent class + + neighflag = lmp->kokkos->neighflag; + int irequest = neighbor->nrequest - 1; + + neighbor->requests[irequest]-> + kokkos_host = Kokkos::Impl::is_same::value && + !Kokkos::Impl::is_same::value; + neighbor->requests[irequest]-> + kokkos_device = Kokkos::Impl::is_same::value; + + if (neighflag == FULL) { + neighbor->requests[irequest]->full = 1; + neighbor->requests[irequest]->half = 0; + } else if (neighflag == HALF || neighflag == HALFTHREAD) { + neighbor->requests[irequest]->full = 0; + neighbor->requests[irequest]->half = 1; + } else { + error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + } + +#ifdef DPD_USE_RAN_MARS + rand_pool.init(random,seed); +#else + rand_pool.init(seed + comm->me,4*32768 /*fake max_hardware_threads()*/); +#endif +} +#endif + /* ---------------------------------------------------------------------- */ template From 635c448b61bd0279c567ee4426fff6c6ee1ef88d Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 14:57:35 -0500 Subject: [PATCH 184/439] USER-DPD: sort bins for deterministic SSA instead of using Kokkos::Serial --- src/KOKKOS/nbin_ssa_kokkos.cpp | 85 +++++++++++++++++++++++++++++----- src/KOKKOS/nbin_ssa_kokkos.h | 6 +++ 2 files changed, 79 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 53f3f2fc80..afe016c3f7 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -114,7 +114,6 @@ void NBinSSAKokkos::bin_atoms() { last_bin = update->ntimestep; - int i; int nlocal = atom->nlocal; int nghost = atom->nghost; int nall = nlocal + nghost; @@ -170,19 +169,17 @@ void NBinSSAKokkos::bin_atoms() k_gbincount.sync(); DeviceType::fence(); // FIXME? - Kokkos::parallel_for( -#ifdef ALLOW_NON_DETERMINISTIC_SSA - Kokkos::RangePolicy(nlocal,nall) -#else - Kokkos::RangePolicy(nlocal,nall) -#endif - , KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), + KOKKOS_LAMBDA (const int i) { const int iAIR = binID(i); if (iAIR > 0) { // include only ghost atoms in an AIR const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); gbins(iAIR, ac) = i; } }); +#ifndef ALLOW_NON_DETERMINISTIC_DPD + Kokkos::parallel_for(Kokkos::RangePolicy(1,8), KOKKOS_LAMBDA (const int i) { sortGhostBin(i); }); +#endif DeviceType::fence(); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -200,13 +197,11 @@ void NBinSSAKokkos::bin_atoms() DeviceType::fence(); NPairSSAKokkosBinAtomsFunctor f(*this); -#ifdef ALLOW_NON_DETERMINISTIC_SSA Kokkos::parallel_for(nlocal, f); -#else - Kokkos::parallel_for(Kokkos::RangePolicy(0, nlocal), f); +#ifndef ALLOW_NON_DETERMINISTIC_DPD + Kokkos::parallel_for(mbins, KOKKOS_LAMBDA (const int i) { sortAtomBin(i); }); #endif DeviceType::fence(); - } c_bins = bins; // bins won't change until the next bin_atoms @@ -258,6 +253,72 @@ void NBinSSAKokkos::binIDGhostsItem(const int &i, int &update) const } } +// An implementation of heapsort without recursion +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::sortAtomBin(const int &ibin) const +{ + int n = bincount(ibin); + int i = n/2; + int t; + + do { /* Loops until bin is sorted */ + if (i > 0) { /* First stage - Sorting the heap */ + i--; /* Save its index to i */ + t = bins(ibin, i); /* Save parent value to t */ + } else { /* Second stage - Extracting elements in-place */ + if ((--n) <= 0) return; /* When the heap is empty, we are done */ + t = bins(ibin, n); /* Save last value (it will be overwritten) */ + bins(ibin, n) = bins(ibin, 0); /* Save largest value at the end of the bin */ + } + int parent = i; /* We will start pushing down t from parent */ + int child = i*2 + 1; /* parent's left child */ + /* Sift operation - pushing the value of t down the heap */ + while (child < n) { + /* Choose the largest child */ + if ((child + 1 < n) && (bins(ibin, child + 1) > bins(ibin, child))) ++child; + if (bins(ibin, child) <= t) break; /* t's place is found */ + bins(ibin, parent) = bins(ibin, child); /* Move the largest child up */ + parent = child; /* Move parent pointer to this child */ + child = parent*2+1; /* Find the next child */ + } + bins(ibin, parent) = t; /* We save t in the heap */ + } while(1); +} + +// An implementation of heapsort without recursion +template +KOKKOS_INLINE_FUNCTION +void NBinSSAKokkos::sortGhostBin(const int &ibin) const +{ + int n = gbincount(ibin); + int i = n/2; + int t; + + do { /* Loops until bin is sorted */ + if (i > 0) { /* First stage - Sorting the heap */ + i--; /* Save its index to i */ + t = gbins(ibin, i); /* Save parent value to t */ + } else { /* Second stage - Extracting elements in-place */ + if (--n <= 0) return; /* When the heap is empty, we are done */ + t = gbins(ibin, n); /* Save last value (it will be overwritten) */ + gbins(ibin, n) = gbins(ibin, 0); /* Save largest value at the end of the bin */ + } + int parent = i; /* We will start pushing down t from parent */ + int child = i*2 + 1; /* parent's left child */ + /* Sift operation - pushing the value of t down the heap */ + while (child < n) { + /* Choose the largest child */ + if ((child + 1 < n) && (gbins(ibin, child + 1) > gbins(ibin, child))) ++child; + if (gbins(ibin, child) <= t) break; /* t's place is found */ + gbins(ibin, parent) = gbins(ibin, child); /* Move the largest child up */ + parent = child; /* Move parent pointer to this child */ + child = parent*2+1; /* Find the next child */ + } + gbins(ibin, parent) = t; /* We save t in the heap */ + } while(1); +} + namespace LAMMPS_NS { template class NBinSSAKokkos; #ifdef KOKKOS_HAVE_CUDA diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index 69f05c9304..add400c573 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -88,6 +88,12 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binIDGhostsItem(const int &i, int &update) const; + KOKKOS_INLINE_FUNCTION + void sortAtomBin(const int &ibin) const; + + KOKKOS_INLINE_FUNCTION + void sortGhostBin(const int &ibin) const; + /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number ------------------------------------------------------------------------- */ From b35895ca128b375595d3da401a88f842b8ad63bf Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 3 Mar 2017 15:21:09 -0500 Subject: [PATCH 185/439] USER-DPD Kokkos: Remove the SSA's ALLOW_NON_DETERMINISTIC_DPD option. There was no measurable performance benefit to turning it on. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index afe016c3f7..0f4a3b8d4f 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -177,9 +177,7 @@ void NBinSSAKokkos::bin_atoms() gbins(iAIR, ac) = i; } }); -#ifndef ALLOW_NON_DETERMINISTIC_DPD Kokkos::parallel_for(Kokkos::RangePolicy(1,8), KOKKOS_LAMBDA (const int i) { sortGhostBin(i); }); -#endif DeviceType::fence(); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -198,9 +196,7 @@ void NBinSSAKokkos::bin_atoms() NPairSSAKokkosBinAtomsFunctor f(*this); Kokkos::parallel_for(nlocal, f); -#ifndef ALLOW_NON_DETERMINISTIC_DPD Kokkos::parallel_for(mbins, KOKKOS_LAMBDA (const int i) { sortAtomBin(i); }); -#endif DeviceType::fence(); } c_bins = bins; // bins won't change until the next bin_atoms From c2c22fc2ede651fe5b9da1f7c45a4c05ab543951 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 10:57:19 -0700 Subject: [PATCH 186/439] add missing KOKKOS_INLINE_FUNCTION to fix_shardlow --- src/KOKKOS/Install.sh | 4 ++-- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + src/KOKKOS/fix_shardlow_kokkos.h | 1 + 3 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 68bd8d2ea8..5707a4e53c 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -touch ../accelerator_kokkos.h -touch ../memory.h +#touch ../accelerator_kokkos.h +#touch ../memory.h # list of files with optional dependcies diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 996f37257d..0dfbce5033 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -433,6 +433,7 @@ void FixShardlowKokkos::ssa_update_dpd( ------------------------------------------------------------------------- */ template template +KOKKOS_INLINE_FUNCTION void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id ) diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index c4711f5b8b..4dc47709e1 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -124,6 +124,7 @@ class FixShardlowKokkos : public FixShardlow { // template // void ssa_update_dpd(int, int); // Constant Temperature template + KOKKOS_INLINE_FUNCTION void ssa_update_dpde(int, int, int); // Constant Energy }; From 3e8cfb8247fdf7bb19ac21edfd971b3188f4881c Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 11:04:47 -0700 Subject: [PATCH 187/439] The wonders of git commit -a --- src/KOKKOS/Install.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 5707a4e53c..68bd8d2ea8 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -28,8 +28,8 @@ action () { # force rebuild of files with LMP_KOKKOS switch -#touch ../accelerator_kokkos.h -#touch ../memory.h +touch ../accelerator_kokkos.h +touch ../memory.h # list of files with optional dependcies From 4a6f27935d26567203c595fdf8214c89f4e94643 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 14:58:40 -0700 Subject: [PATCH 188/439] fix lambda syntax for CUDA KOKKOS_LAMBDA doesn't quite work on CUDA, you have to use LAMMPS_LAMBDA. Also, if you do use LAMMPS_LAMBDA, you need to run on the default device type, i.e. no using lambdas to run on OpenMP when LAMMPS has been compiled for CUDA. --- src/KOKKOS/fix_shardlow_kokkos.cpp | 10 +++++----- src/KOKKOS/nbin_ssa_kokkos.cpp | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 0dfbce5033..bf026552fa 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -677,13 +677,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) int workItemCt = ssa_phaseLen[workPhase]; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); }); } else { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_itemLen(workPhase, workItem); int ii = ssa_itemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); @@ -704,7 +704,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) // memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); // memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) { uCond(i) = 0.0; uMech(i) = 0.0; }); @@ -713,13 +713,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) // process neighbors in this AIR if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); }); } else { - Kokkos::parallel_for(workItemCt, KOKKOS_LAMBDA (const int workItem ) { + Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { int ct = ssa_gitemLen(workPhase, workItem); int ii = ssa_gitemLoc(workPhase, workItem); ssa_update_dpde(ii, ct, workItem); diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 0f4a3b8d4f..b0e2d5be88 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -155,7 +155,7 @@ void NBinSSAKokkos::bin_atoms() DeviceType::fence(); // FIXME? ghosts_per_gbin = 0; NPairSSAKokkosBinIDGhostsFunctor f(*this); - Kokkos::parallel_reduce(Kokkos::RangePolicy(nlocal,nall), f, ghosts_per_gbin); + Kokkos::parallel_reduce(Kokkos::RangePolicy(nlocal,nall), f, ghosts_per_gbin); } // actually bin the ghost atoms @@ -169,15 +169,15 @@ void NBinSSAKokkos::bin_atoms() k_gbincount.sync(); DeviceType::fence(); // FIXME? - Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), - KOKKOS_LAMBDA (const int i) { + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), + LAMMPS_LAMBDA (const int i) { const int iAIR = binID(i); if (iAIR > 0) { // include only ghost atoms in an AIR const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); gbins(iAIR, ac) = i; } }); - Kokkos::parallel_for(Kokkos::RangePolicy(1,8), KOKKOS_LAMBDA (const int i) { sortGhostBin(i); }); + Kokkos::parallel_for(Kokkos::RangePolicy(1,8), LAMMPS_LAMBDA (const int i) { sortGhostBin(i); }); DeviceType::fence(); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -196,7 +196,7 @@ void NBinSSAKokkos::bin_atoms() NPairSSAKokkosBinAtomsFunctor f(*this); Kokkos::parallel_for(nlocal, f); - Kokkos::parallel_for(mbins, KOKKOS_LAMBDA (const int i) { sortAtomBin(i); }); + Kokkos::parallel_for(mbins, LAMMPS_LAMBDA (const int i) { sortAtomBin(i); }); DeviceType::fence(); } c_bins = bins; // bins won't change until the next bin_atoms From a7d1b571be0ae8969911cba9cf4b4d5a9b879948 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:07:07 -0700 Subject: [PATCH 189/439] don't capture "this" in lambdas CUDA lambdas can't capture the calling object very well. make local shallow copies of variables needed. --- src/KOKKOS/nbin_ssa_kokkos.cpp | 21 +++++++++++++++------ src/KOKKOS/nbin_ssa_kokkos.h | 7 +++++-- 2 files changed, 20 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index b0e2d5be88..8c991cc0c2 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -169,16 +169,22 @@ void NBinSSAKokkos::bin_atoms() k_gbincount.sync(); DeviceType::fence(); // FIXME? + auto binID_ = binID; + auto gbincount_ = gbincount; + auto gbins_ = gbins; + Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nall), LAMMPS_LAMBDA (const int i) { - const int iAIR = binID(i); + const int iAIR = binID_(i); if (iAIR > 0) { // include only ghost atoms in an AIR - const int ac = Kokkos::atomic_fetch_add(&gbincount[iAIR], (int)1); - gbins(iAIR, ac) = i; + const int ac = Kokkos::atomic_fetch_add(&gbincount_[iAIR], (int)1); + gbins_(iAIR, ac) = i; } }); - Kokkos::parallel_for(Kokkos::RangePolicy(1,8), LAMMPS_LAMBDA (const int i) { sortGhostBin(i); }); - DeviceType::fence(); + Kokkos::parallel_for(Kokkos::RangePolicy(1,8), + LAMMPS_LAMBDA (const int i) { + sortGhostBin(gbincount_, gbins_, i); + }); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -285,7 +291,10 @@ void NBinSSAKokkos::sortAtomBin(const int &ibin) const // An implementation of heapsort without recursion template KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::sortGhostBin(const int &ibin) const +void NBinSSAKokkos::sortGhostBin( + typename AT::t_int_1d gbincount, + typename AT::t_int_2d gbins, + const int &ibin) { int n = gbincount(ibin); int i = n/2; diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index add400c573..ca1f81953f 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -91,8 +91,11 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void sortAtomBin(const int &ibin) const; - KOKKOS_INLINE_FUNCTION - void sortGhostBin(const int &ibin) const; + static KOKKOS_INLINE_FUNCTION + void sortGhostBin( + typename AT::t_int_1d gbincount, + typename AT::t_int_2d gbins, + const int &ibin); /* ---------------------------------------------------------------------- convert atom coords into the ssa active interaction region number From 3e3a24da48d41227f5bfc12f3337a0a39ce7e948 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:28:25 -0700 Subject: [PATCH 190/439] consolidate sorting functions two sort functions with different names but identical functionality. making them the same function until we descide to use a different algorithm for atoms and ghosts --- src/KOKKOS/nbin_ssa_kokkos.cpp | 48 ++++++++-------------------------- src/KOKKOS/nbin_ssa_kokkos.h | 5 +--- 2 files changed, 12 insertions(+), 41 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 8c991cc0c2..1fcbbed601 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -183,7 +183,7 @@ void NBinSSAKokkos::bin_atoms() }); Kokkos::parallel_for(Kokkos::RangePolicy(1,8), LAMMPS_LAMBDA (const int i) { - sortGhostBin(gbincount_, gbins_, i); + sortBin(gbincount_, gbins_, i); }); } c_gbins = gbins; // gbins won't change until the next bin_atoms @@ -200,9 +200,16 @@ void NBinSSAKokkos::bin_atoms() Kokkos::parallel_for(mbins, f_zero); DeviceType::fence(); + auto bincount_ = bincount; + auto bins_ = bins; + NPairSSAKokkosBinAtomsFunctor f(*this); Kokkos::parallel_for(nlocal, f); - Kokkos::parallel_for(mbins, LAMMPS_LAMBDA (const int i) { sortAtomBin(i); }); + + Kokkos::parallel_for(mbins, + LAMMPS_LAMBDA (const int i) { + sortBin(bincount_, bins_, i); + }); DeviceType::fence(); } c_bins = bins; // bins won't change until the next bin_atoms @@ -258,40 +265,7 @@ void NBinSSAKokkos::binIDGhostsItem(const int &i, int &update) const // An implementation of heapsort without recursion template KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::sortAtomBin(const int &ibin) const -{ - int n = bincount(ibin); - int i = n/2; - int t; - - do { /* Loops until bin is sorted */ - if (i > 0) { /* First stage - Sorting the heap */ - i--; /* Save its index to i */ - t = bins(ibin, i); /* Save parent value to t */ - } else { /* Second stage - Extracting elements in-place */ - if ((--n) <= 0) return; /* When the heap is empty, we are done */ - t = bins(ibin, n); /* Save last value (it will be overwritten) */ - bins(ibin, n) = bins(ibin, 0); /* Save largest value at the end of the bin */ - } - int parent = i; /* We will start pushing down t from parent */ - int child = i*2 + 1; /* parent's left child */ - /* Sift operation - pushing the value of t down the heap */ - while (child < n) { - /* Choose the largest child */ - if ((child + 1 < n) && (bins(ibin, child + 1) > bins(ibin, child))) ++child; - if (bins(ibin, child) <= t) break; /* t's place is found */ - bins(ibin, parent) = bins(ibin, child); /* Move the largest child up */ - parent = child; /* Move parent pointer to this child */ - child = parent*2+1; /* Find the next child */ - } - bins(ibin, parent) = t; /* We save t in the heap */ - } while(1); -} - -// An implementation of heapsort without recursion -template -KOKKOS_INLINE_FUNCTION -void NBinSSAKokkos::sortGhostBin( +void NBinSSAKokkos::sortBin( typename AT::t_int_1d gbincount, typename AT::t_int_2d gbins, const int &ibin) @@ -305,7 +279,7 @@ void NBinSSAKokkos::sortGhostBin( i--; /* Save its index to i */ t = gbins(ibin, i); /* Save parent value to t */ } else { /* Second stage - Extracting elements in-place */ - if (--n <= 0) return; /* When the heap is empty, we are done */ + if ((--n) <= 0) return; /* When the heap is empty, we are done */ t = gbins(ibin, n); /* Save last value (it will be overwritten) */ gbins(ibin, n) = gbins(ibin, 0); /* Save largest value at the end of the bin */ } diff --git a/src/KOKKOS/nbin_ssa_kokkos.h b/src/KOKKOS/nbin_ssa_kokkos.h index ca1f81953f..cc98859913 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.h +++ b/src/KOKKOS/nbin_ssa_kokkos.h @@ -88,11 +88,8 @@ class NBinSSAKokkos : public NBinStandard { KOKKOS_INLINE_FUNCTION void binIDGhostsItem(const int &i, int &update) const; - KOKKOS_INLINE_FUNCTION - void sortAtomBin(const int &ibin) const; - static KOKKOS_INLINE_FUNCTION - void sortGhostBin( + void sortBin( typename AT::t_int_1d gbincount, typename AT::t_int_2d gbins, const int &ibin); From 527a573026d14fc068f0e44e8b676d98cd1816d6 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:42:26 -0700 Subject: [PATCH 191/439] don't use device views to measure dimensions --- src/KOKKOS/nbin_ssa_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 1fcbbed601..6c9e3a3446 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -72,7 +72,7 @@ NBinSSAKokkos::NBinSSAKokkos(LAMMPS *lmp) : NBinStandard(lmp) template void NBinSSAKokkos::bin_atoms_setup(int nall) { - if (mbins > (int) k_bins.d_view.dimension_0()) { + if (mbins > (int) k_bins.h_view.dimension_0()) { k_bins = DAT::tdual_int_2d("NBinSSAKokkos::bins",mbins,atoms_per_bin); bins = k_bins.view(); @@ -82,7 +82,7 @@ void NBinSSAKokkos::bin_atoms_setup(int nall) ghosts_per_gbin = atom->nghost / 7; // estimate needed size - if (ghosts_per_gbin > (int) k_gbins.d_view.dimension_1()) { + if (ghosts_per_gbin > (int) k_gbins.h_view.dimension_1()) { k_gbins = DAT::tdual_int_2d("NBinSSAKokkos::gbins",8,ghosts_per_gbin); gbins = k_gbins.view(); } From b8c72c7bdb547c75c3fc4077353b8f15e4b7b240 Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Mon, 6 Mar 2017 15:51:09 -0700 Subject: [PATCH 192/439] don't query device variables from the host --- src/KOKKOS/npair_ssa_kokkos.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 7eea57d492..a9b59bfc96 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -83,12 +83,12 @@ void NPairSSAKokkos::copy_bin_info() k_gbincount = nbKK->k_gbincount; k_gbins = nbKK->k_gbins; - lbinxlo = nbKK->d_lbinxlo(); - lbinxhi = nbKK->d_lbinxhi(); - lbinylo = nbKK->d_lbinylo(); - lbinyhi = nbKK->d_lbinyhi(); - lbinzlo = nbKK->d_lbinzlo(); - lbinzhi = nbKK->d_lbinzhi(); + lbinxlo = nbKK->h_lbinxlo(); + lbinxhi = nbKK->h_lbinxhi(); + lbinylo = nbKK->h_lbinylo(); + lbinyhi = nbKK->h_lbinyhi(); + lbinzlo = nbKK->h_lbinzlo(); + lbinzhi = nbKK->h_lbinzhi(); } /* ---------------------------------------------------------------------- From d01f09dce237dabe50e22d78881380676db3451a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 7 Mar 2017 15:23:17 -0500 Subject: [PATCH 193/439] Turn off use of OpenMP in MPIIO/dump_custom_mpiio.cpp if Kokkos is in use. The convert_string_omp() method breaks when Kokkos is also using OpenMP. --- src/MPIIO/dump_custom_mpiio.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp index 6e48bfa146..0b282b77ef 100644 --- a/src/MPIIO/dump_custom_mpiio.cpp +++ b/src/MPIIO/dump_custom_mpiio.cpp @@ -542,8 +542,8 @@ void DumpCustomMPIIO::write_string(int n, double *mybuf) #if defined(_OPENMP) int nthreads = omp_get_max_threads(); - if (nthreads > 1) - nsme = convert_string_omp(n,mybuf); + if ((nthreads > 1) && !(lmp->kokkos)) + nsme = convert_string_omp(n,mybuf); // not (yet) compatible with Kokkos else nsme = convert_string(n,mybuf); #else From fc23f9cfe897f383db0fa48ce28ea7a2dceb34e8 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 8 Mar 2017 13:07:52 -0700 Subject: [PATCH 194/439] Disable allocation of per-atom arrays in ev_setup for USER-DPD Kokkos styles --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 2 +- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_hybrid_kokkos.cpp | 2 +- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 2 +- src/KOKKOS/pair_table_rx_kokkos.cpp | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index 99a364eb86..bd0f08efa6 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -161,7 +161,7 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 962dcfd031..4b0748721c 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -127,7 +127,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 337b56c6ce..629eee156a 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -77,7 +77,7 @@ void PairHybridKokkos::compute(int eflag, int vflag) if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 11dbfabf3a..4379cc4001 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -147,7 +147,7 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in vflag = vflag_in; if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; // reallocate per-atom arrays if necessary diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 2a1ee2c0b1..cbb1096712 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -627,7 +627,7 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) if (neighflag == FULL) no_virial_fdotr_compute = 1; - if (eflag || vflag) ev_setup(eflag,vflag); + if (eflag || vflag) ev_setup(eflag,vflag,0); else evflag = vflag_fdotr = 0; if (eflag_atom) { From 35e1cf1d6e006b4c4508c9eb34caa8563a0418e3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 8 Mar 2017 20:02:02 -0700 Subject: [PATCH 195/439] Fixing issue with ev_setup in pair_hybrid_kokkos --- src/KOKKOS/pair_hybrid_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp index 629eee156a..337b56c6ce 100644 --- a/src/KOKKOS/pair_hybrid_kokkos.cpp +++ b/src/KOKKOS/pair_hybrid_kokkos.cpp @@ -77,7 +77,7 @@ void PairHybridKokkos::compute(int eflag, int vflag) if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; - if (eflag || vflag) ev_setup(eflag,vflag,0); + if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = eflag_global = vflag_global = eflag_atom = vflag_atom = 0; From 6f71275db30fcea912d9fb37fb13ab0608cc9d1b Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 9 Mar 2017 15:35:07 -0700 Subject: [PATCH 196/439] Add Kokkos version of atom_vec_hybrid_kokkos, without CUDA support --- src/KOKKOS/Install.sh | 2 + src/KOKKOS/atom_kokkos.cpp | 1 + src/KOKKOS/atom_kokkos.h | 1 + src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 1191 +++++++++++++++++++++++++ src/KOKKOS/atom_vec_hybrid_kokkos.h | 161 ++++ 5 files changed, 1356 insertions(+) create mode 100644 src/KOKKOS/atom_vec_hybrid_kokkos.cpp create mode 100644 src/KOKKOS/atom_vec_hybrid_kokkos.h diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index 68bd8d2ea8..9c11e9321b 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -53,6 +53,8 @@ action atom_vec_dpd_kokkos.cpp atom_vec_dpd.cpp action atom_vec_dpd_kokkos.h atom_vec_dpd.h action atom_vec_full_kokkos.cpp atom_vec_full.cpp action atom_vec_full_kokkos.h atom_vec_full.h +action atom_vec_hybrid_kokkos.cpp +action atom_vec_hybrid_kokkos.h action atom_vec_kokkos.cpp action atom_vec_kokkos.h action atom_vec_molecular_kokkos.cpp atom_vec_molecular.cpp diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp index 97b76ba67c..31b33dbdc9 100644 --- a/src/KOKKOS/atom_kokkos.cpp +++ b/src/KOKKOS/atom_kokkos.cpp @@ -49,6 +49,7 @@ AtomKokkos::~AtomKokkos() memory->destroy_kokkos(k_radius, radius); memory->destroy_kokkos(k_rmass, rmass); memory->destroy_kokkos(k_omega, omega); + memory->destroy_kokkos(k_angmom, angmom); memory->destroy_kokkos(k_torque, torque); memory->destroy_kokkos(k_nspecial, nspecial); diff --git a/src/KOKKOS/atom_kokkos.h b/src/KOKKOS/atom_kokkos.h index cf454bcd0c..2245023189 100644 --- a/src/KOKKOS/atom_kokkos.h +++ b/src/KOKKOS/atom_kokkos.h @@ -34,6 +34,7 @@ class AtomKokkos : public Atom { DAT::tdual_float_1d k_radius; DAT::tdual_float_1d k_rmass; DAT::tdual_v_array k_omega; + DAT::tdual_v_array k_angmom; DAT::tdual_f_array k_torque; DAT::tdual_tagint_1d k_molecule; DAT::tdual_int_2d k_nspecial; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp new file mode 100644 index 0000000000..0c9d261be5 --- /dev/null +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -0,0 +1,1191 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "atom_vec_kokkos.h" +#include "atom_vec_hybrid_kokkos.h" +#include "atom_kokkos.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecHybridKokkos::AtomVecHybridKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AtomVecHybridKokkos::~AtomVecHybridKokkos() +{ + for (int k = 0; k < nstyles; k++) delete styles[k]; + delete [] styles; + for (int k = 0; k < nstyles; k++) delete [] keywords[k]; + delete [] keywords; +} + +/* ---------------------------------------------------------------------- + process sub-style args +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::process_args(int narg, char **arg) +{ + // build list of all known atom styles + + build_styles(); + + // allocate list of sub-styles as big as possibly needed if no extra args + + styles = new AtomVec*[narg]; + keywords = new char*[narg]; + + // allocate each sub-style + // call process_args() with set of args that are not atom style names + // use known_style() to determine which args these are + + int i,jarg,dummy; + + int iarg = 0; + nstyles = 0; + while (iarg < narg) { + if (strcmp(arg[iarg],"hybrid") == 0) + error->all(FLERR,"Atom style hybrid cannot have hybrid as an argument"); + for (i = 0; i < nstyles; i++) + if (strcmp(arg[iarg],keywords[i]) == 0) + error->all(FLERR,"Atom style hybrid cannot use same atom style twice"); + styles[nstyles] = atom->new_avec(arg[iarg],1,dummy); + keywords[nstyles] = new char[strlen(arg[iarg])+1]; + strcpy(keywords[nstyles],arg[iarg]); + jarg = iarg + 1; + while (jarg < narg && !known_style(arg[jarg])) jarg++; + styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]); + iarg = jarg; + nstyles++; + } + + // free allstyles created by build_styles() + + for (int i = 0; i < nallstyles; i++) delete [] allstyles[i]; + delete [] allstyles; + + // hybrid settings are MAX or MIN of sub-style settings + // hybrid sizes are minimal values plus extra values for each sub-style + + molecular = 0; + comm_x_only = comm_f_only = 1; + + size_forward = 3; + size_reverse = 3; + size_border = 6; + size_data_atom = 5; + size_data_vel = 4; + xcol_data = 3; + + for (int k = 0; k < nstyles; k++) { + if ((styles[k]->molecular == 1 && molecular == 2) || + (styles[k]->molecular == 2 && molecular == 1)) + error->all(FLERR,"Cannot mix molecular and molecule template " + "atom styles"); + molecular = MAX(molecular,styles[k]->molecular); + + bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow); + angles_allow = MAX(angles_allow,styles[k]->angles_allow); + dihedrals_allow = MAX(dihedrals_allow,styles[k]->dihedrals_allow); + impropers_allow = MAX(impropers_allow,styles[k]->impropers_allow); + mass_type = MAX(mass_type,styles[k]->mass_type); + dipole_type = MAX(dipole_type,styles[k]->dipole_type); + forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag); + + if (styles[k]->molecular == 2) onemols = styles[k]->onemols; + + comm_x_only = MIN(comm_x_only,styles[k]->comm_x_only); + comm_f_only = MIN(comm_f_only,styles[k]->comm_f_only); + size_forward += styles[k]->size_forward - 3; + size_reverse += styles[k]->size_reverse - 3; + size_border += styles[k]->size_border - 6; + size_data_atom += styles[k]->size_data_atom - 5; + size_data_vel += styles[k]->size_data_vel - 4; + } + + size_velocity = 3; + if (atom->omega_flag) size_velocity += 3; + if (atom->angmom_flag) size_velocity += 3; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::init() +{ + AtomVec::init(); + for (int k = 0; k < nstyles; k++) styles[k]->init(); + +#ifdef KOKKOS_HAVE_CUDA + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support CUDA"); +#endif +} + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + // sub-styles perform all reallocation + // turn off nextra_grow so hybrid can do that once below + + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + for (int k = 0; k < nstyles; k++) styles[k]->grow(nmax); + atom->nextra_grow = tmp; + + // insure hybrid local ptrs and sub-style ptrs are up to date + // for sub-styles, do this in case + // multiple sub-style reallocs of same array occurred + + grow_reset(); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::grow_reset() +{ + tag = atomKK->tag; + d_tag = atomKK->k_tag.d_view; + h_tag = atomKK->k_tag.h_view; + + type = atomKK->type; + d_type = atomKK->k_type.d_view; + h_type = atomKK->k_type.h_view; + + mask = atomKK->mask; + d_mask = atomKK->k_mask.d_view; + h_mask = atomKK->k_mask.h_view; + + image = atomKK->image; + d_image = atomKK->k_image.d_view; + h_image = atomKK->k_image.h_view; + + x = atomKK->x; + d_x = atomKK->k_x.d_view; + h_x = atomKK->k_x.h_view; + + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + + f = atomKK->f; + d_f = atomKK->k_f.d_view; + h_f = atomKK->k_f.h_view; + + v = atomKK->v; + d_v = atomKK->k_v.d_view; + h_v = atomKK->k_v.h_view; + + omega = atomKK->omega; + d_omega = atomKK->k_omega.d_view; + h_omega = atomKK->k_omega.h_view; + + angmom = atomKK->angmom; + d_angmom = atomKK->k_angmom.d_view; + h_angmom = atomKK->k_angmom.h_view; + + for (int k = 0; k < nstyles; k++) styles[k]->grow_reset(); +} + +/* ---------------------------------------------------------------------- + copy atom I info to atom J for all sub-styles +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::copy(int i, int j, int delflag) +{ + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + for (int k = 0; k < nstyles; k++) styles[k]->copy(i,j,delflag); + atom->nextra_grow = tmp; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::clear_bonus() +{ + for (int k = 0; k < nstyles; k++) styles[k]->clear_bonus(); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::force_clear(int n, size_t nbytes) +{ + for (int k = 0; k < nstyles; k++) + if (styles[k]->forceclearflag) styles[k]->force_clear(n,nbytes); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +void AtomVecHybridKokkos::unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +void AtomVecHybridKokkos::unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} +int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space) +{ + error->all(FLERR,"AtomVecHybridKokkos doesn't yet support threaded comm"); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_comm_hybrid(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz,dvx,dvy,dvz; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + if (h_mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_comm_hybrid(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf) +{ + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf) +{ + int i,k,m,last; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + if (omega_flag) { + h_omega(i,0) = buf[m++]; + h_omega(i,1) = buf[m++]; + h_omega(i,2) = buf[m++]; + } + if (angmom_flag) { + h_angmom(i,0) = buf[m++]; + h_angmom(i,1) = buf[m++]; + h_angmom(i,2) = buf[m++]; + } + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf) +{ + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = h_f(i,0); + buf[m++] = h_f(i,1); + buf[m++] = h_f(i,2); + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_reverse_hybrid(n,first,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,k,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + h_f(j,0) += buf[m++]; + h_f(j,1) += buf[m++]; + h_f(j,2) += buf[m++]; + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_reverse_hybrid(n,list,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_border_hybrid(n,list,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,k,m; + double dx,dy,dz,dvx,dvy,dvz; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0); + buf[m++] = h_x(j,1); + buf[m++] = h_x(j,2); + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = h_x(j,0) + dx; + buf[m++] = h_x(j,1) + dy; + buf[m++] = h_x(j,2) + dz; + buf[m++] = ubuf(h_tag[j]).d; + buf[m++] = ubuf(h_type[j]).d; + buf[m++] = ubuf(h_mask[j]).d; + if (h_mask[i] & deform_groupbit) { + buf[m++] = h_v(j,0) + dvx; + buf[m++] = h_v(j,1) + dvy; + buf[m++] = h_v(j,2) + dvz; + } else { + buf[m++] = h_v(j,0); + buf[m++] = h_v(j,1); + buf[m++] = h_v(j,2); + } + if (omega_flag) { + buf[m++] = h_omega(j,0); + buf[m++] = h_omega(j,1); + buf[m++] = h_omega(j,2); + } + if (angmom_flag) { + buf[m++] = h_angmom(j,0); + buf[m++] = h_angmom(j,1); + buf[m++] = h_angmom(j,2); + } + } + } + } + + // pack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_border_hybrid(n,list,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf) +{ + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag[i] = (tagint) ubuf(buf[m++]).i; + h_type[i] = (int) ubuf(buf[m++]).i; + h_mask[i] = (int) ubuf(buf[m++]).i; + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_border_hybrid(n,first,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf) +{ + int i,k,m,last; + int omega_flag = atom->omega_flag; + int angmom_flag = atom->angmom_flag; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + h_x(i,0) = buf[m++]; + h_x(i,1) = buf[m++]; + h_x(i,2) = buf[m++]; + h_tag[i] = (tagint) ubuf(buf[m++]).i; + h_type[i] = (int) ubuf(buf[m++]).i; + h_mask[i] = (int) ubuf(buf[m++]).i; + h_v(i,0) = buf[m++]; + h_v(i,1) = buf[m++]; + h_v(i,2) = buf[m++]; + if (omega_flag) { + h_omega(i,0) = buf[m++]; + h_omega(i,1) = buf[m++]; + h_omega(i,2) = buf[m++]; + } + if (angmom_flag) { + h_angmom(i,0) = buf[m++]; + h_angmom(i,1) = buf[m++]; + h_angmom(i,2) = buf[m++]; + } + } + + // unpack sub-style contributions as contiguous chunks + + for (k = 0; k < nstyles; k++) + m += styles[k]->unpack_border_hybrid(n,first,&buf[m]); + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); +} + +/* ---------------------------------------------------------------------- + pack data for atom I for sending to another proc + pack each sub-style one after the other +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_exchange(int i, double *buf) +{ + int k,m; + + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + + m = 0; + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_exchange(i,&buf[m]); + + atom->nextra_grow = tmp; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for single atom received from another proc + unpack each sub-style one after the other + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::unpack_exchange(double *buf) +{ + int k,m; + + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int tmp = atom->nextra_grow; + atom->nextra_grow = 0; + + m = 0; + for (k = 0; k < nstyles; k++) { + m += styles[k]->unpack_exchange(&buf[m]); + atom->nlocal--; + } + + atom->nextra_grow = tmp; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::size_restart() +{ + int tmp = atom->nextra_restart; + atom->nextra_restart = 0; + + int n = 0; + for (int k = 0; k < nstyles; k++) + n += styles[k]->size_restart(); + + atom->nextra_restart = tmp; + + int nlocal = atom->nlocal; + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (int i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + pack each sub-style one after the other +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::pack_restart(int i, double *buf) +{ + int tmp = atom->nextra_restart; + atom->nextra_restart = 0; + + int m = 0; + for (int k = 0; k < nstyles; k++) + m += styles[k]->pack_restart(i,&buf[m]); + + atom->nextra_restart = tmp; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities + unpack each sub-style one after the other + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int tmp = atom->nextra_store; + atom->nextra_store = 0; + + int m = 0; + for (int k = 0; k < nstyles; k++) { + m += styles[k]->unpack_restart(&buf[m]); + atom->nlocal--; + } + atom->nextra_store = tmp; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + create each sub-style one after the other + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::create_atom(int itype, double *coord) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + for (int k = 0; k < nstyles; k++) { + styles[k]->create_atom(itype,coord); + atom->nlocal--; + } + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + grow() occurs here so arrays for all sub-styles are grown +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + h_tag[nlocal] = ATOTAGINT(values[0]); + h_type[nlocal] = atoi(values[1]); + if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom h_type in Atoms section of data file"); + + h_x(nlocal,0) = coord[0]; + h_x(nlocal,1) = coord[1]; + h_x(nlocal,2) = coord[2]; + + h_image[nlocal] = imagetmp; + h_mask[nlocal] = 1; + + h_v(nlocal,0) = 0.0; + h_v(nlocal,1) = 0.0; + h_v(nlocal,2) = 0.0; + if (atom->omega_flag) { + h_omega(nlocal,0) = 0.0; + h_omega(nlocal,1) = 0.0; + h_omega(nlocal,2) = 0.0; + } + if (atom->angmom_flag) { + h_angmom(nlocal,0) = 0.0; + h_angmom(nlocal,1) = 0.0; + h_angmom(nlocal,2) = 0.0; + } + + // each sub-style parses sub-style specific values + + int m = 5; + for (int k = 0; k < nstyles; k++) + m += styles[k]->data_atom_hybrid(nlocal,&values[m]); + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Velocities section of data file +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::data_vel(int m, char **values) +{ + h_v(m,0) = atof(values[0]); + h_v(m,1) = atof(values[1]); + h_v(m,2) = atof(values[2]); + + // each sub-style parses sub-style specific values + + int n = 3; + for (int k = 0; k < nstyles; k++) + n += styles[k]->data_vel_hybrid(m,&values[n]); +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::pack_data(double **buf) +{ + int k,m; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag[i]).d; + buf[i][1] = ubuf(h_type[i]).d; + buf[i][2] = h_x(i,0); + buf[i][3] = h_x(i,1); + buf[i][4] = h_x(i,2); + + m = 5; + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_data_hybrid(i,&buf[i][m]); + + buf[i][m] = ubuf((h_image[i] & IMGMASK) - IMGMAX).d; + buf[i][m+1] = ubuf((h_image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][m+2] = ubuf((h_image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 h_image flags +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::write_data(FILE *fp, int n, double **buf) +{ + int k,m; + + for (int i = 0; i < n; i++) { + fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4]); + + m = 5; + for (k = 0; k < nstyles; k++) + m += styles[k]->write_data_hybrid(fp,&buf[i][m]); + + fprintf(fp," %d %d %d\n", + (int) ubuf(buf[i][m]).i,(int) ubuf(buf[i][m+1]).i, + (int) ubuf(buf[i][m+2]).i); + } +} + +/* ---------------------------------------------------------------------- + pack velocity info for data file +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::pack_vel(double **buf) +{ + int k,m; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(h_tag[i]).d; + buf[i][1] = h_v(i,0); + buf[i][2] = h_v(i,1); + buf[i][3] = h_v(i,2); + + m = 4; + for (k = 0; k < nstyles; k++) + m += styles[k]->pack_vel_hybrid(i,&buf[i][m]); + } +} + +/* ---------------------------------------------------------------------- + write velocity info to data file +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::write_vel(FILE *fp, int n, double **buf) +{ + int k,m; + + for (int i = 0; i < n; i++) { + fprintf(fp,TAGINT_FORMAT " %g %g %g", + (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]); + + m = 4; + for (k = 0; k < nstyles; k++) + m += styles[k]->write_vel_hybrid(fp,&buf[i][m]); + + fprintf(fp,"\n"); + } +} + +/* ---------------------------------------------------------------------- + assign an index to named atom property and return index + returned value encodes which sub-style and index returned by sub-style + return -1 if name is unknown to any sub-styles +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::property_atom(char *name) +{ + for (int k = 0; k < nstyles; k++) { + int index = styles[k]->property_atom(name); + if (index >= 0) return index*nstyles + k; + } + return -1; +} + +/* ---------------------------------------------------------------------- + pack per-atom data into buf for ComputePropertyAtom + index maps to data specific to this atom style +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::pack_property_atom(int multiindex, double *buf, + int nvalues, int groupbit) +{ + int k = multiindex % nstyles; + int index = multiindex/nstyles; + styles[k]->pack_property_atom(index,buf,nvalues,groupbit); +} + +/* ---------------------------------------------------------------------- + allstyles = list of all atom styles in this LAMMPS executable +------------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::build_styles() +{ + nallstyles = 0; +#define ATOM_CLASS +#define AtomStyle(key,Class) nallstyles++; +#include "style_atom.h" +#undef AtomStyle +#undef ATOM_CLASS + + allstyles = new char*[nallstyles]; + + int n; + nallstyles = 0; +#define ATOM_CLASS +#define AtomStyle(key,Class) \ + n = strlen(#key) + 1; \ + allstyles[nallstyles] = new char[n]; \ + strcpy(allstyles[nallstyles],#key); \ + nallstyles++; +#include "style_atom.h" +#undef AtomStyle +#undef ATOM_CLASS +} + +/* ---------------------------------------------------------------------- + allstyles = list of all known atom styles +------------------------------------------------------------------------- */ + +int AtomVecHybridKokkos::known_style(char *str) +{ + for (int i = 0; i < nallstyles; i++) + if (strcmp(str,allstyles[i]) == 0) return 1; + return 0; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecHybridKokkos::memory_usage() +{ + bigint bytes = 0; + for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage(); + return bytes; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::sync(ExecutionSpace space, unsigned int h_mask) +{ + for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync(space,h_mask); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::sync_overlapping_device(ExecutionSpace space, unsigned int h_mask) +{ + for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->sync_overlapping_device(space,h_mask); +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecHybridKokkos::modified(ExecutionSpace space, unsigned int h_mask) +{ + for (int k = 0; k < nstyles; k++) ((AtomVecKokkos*) styles[k])->modified(space,h_mask); +} diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h new file mode 100644 index 0000000000..802314bfa6 --- /dev/null +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -0,0 +1,161 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(hybrid/kk,AtomVecHybridKokkos) + +#else + +#ifndef LMP_ATOM_VEC_HYBRID_KOKKOS_H +#define LMP_ATOM_VEC_HYBRID_KOKKOS_H + +#include +#include "atom_vec.h" +#include "kokkos_type.h" + +namespace LAMMPS_NS { + +class AtomVecHybridKokkos : public AtomVecKokkos { + public: + int nstyles; + class AtomVec **styles; + char **keywords; + + AtomVecHybridKokkos(class LAMMPS *); + ~AtomVecHybridKokkos(); + void process_args(int, char **); + void init(); + void grow(int); + void grow_reset(); + void copy(int, int, int); + void clear_bonus(); + void force_clear(int, size_t); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + int data_atom_hybrid(int, char **) {return 0;} + void data_vel(int, char **); + void pack_data(double **); + void write_data(FILE *, int, double **); + void pack_vel(double **); + void write_vel(FILE *, int, double **); + int property_atom(char *); + void pack_property_atom(int, double *, int, int); + bigint memory_usage(); + + int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, + const int & iswap, + const DAT::tdual_xfloat_2d &buf, + const int &pbc_flag, const int pbc[]); + void unpack_comm_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf); + int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, + const int & iswap, const int nfirst, + const int &pbc_flag, const int pbc[]); + int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, + DAT::tdual_xfloat_2d buf,int iswap, + int pbc_flag, int *pbc, ExecutionSpace space); + void unpack_border_kokkos(const int &n, const int &nfirst, + const DAT::tdual_xfloat_2d &buf, + ExecutionSpace space); + int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, + DAT::tdual_int_1d k_sendlist, + DAT::tdual_int_1d k_copylist, + ExecutionSpace space, int dim, + X_FLOAT lo, X_FLOAT hi); + int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, + int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, + ExecutionSpace space); + + void sync(ExecutionSpace space, unsigned int mask); + void modified(ExecutionSpace space, unsigned int mask); + void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + + private: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; + double **omega,**angmom; + + DAT::t_tagint_1d d_tag; + DAT::t_int_1d d_type, d_mask; + HAT::t_tagint_1d h_tag; + HAT::t_int_1d h_type, h_mask; + + DAT::t_imageint_1d d_image; + HAT::t_imageint_1d h_image; + + DAT::t_x_array d_x; + DAT::t_v_array d_v; + DAT::t_f_array d_f; + HAT::t_x_array h_x; + HAT::t_v_array h_v; + HAT::t_f_array h_f; + + DAT::t_v_array d_omega, d_angmom; + HAT::t_v_array h_omega, h_angmom; + + DAT::tdual_int_1d k_count; + + int nallstyles; + char **allstyles; + + void build_styles(); + int known_style(char *); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Atom style hybrid cannot have hybrid as an argument + +Self-explanatory. + +E: Atom style hybrid cannot use same atom style twice + +Self-explanatory. + +E: Cannot mix molecular and molecule template atom styles + +Self-explanatory. + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ From d6f6c6faf1ecd6b25b1297b2f546632f3864fa45 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 12 Mar 2017 16:05:28 -0400 Subject: [PATCH 197/439] USER-DPD: Make newton-off warning in pair_dpd_fdt* be more selective. If using fix_shardlow, the pair_dpd_fdt* styles are okay with newton off, because the stocastic forces are thus only done in fix_shardlow. --- src/USER-DPD/pair_dpd_fdt.cpp | 11 +++++------ src/USER-DPD/pair_dpd_fdt_energy.cpp | 11 +++++------ 2 files changed, 10 insertions(+), 12 deletions(-) diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 90aa4f1eaf..987755db8a 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -316,18 +316,17 @@ void PairDPDfdt::init_style() if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd/fdt requires ghost atoms store velocity"); - // if newton off, forces between atoms ij will be double computed - // using different random numbers - - if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, - "Pair dpd/fdt requires newton pair on"); - splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) if (strncmp(modify->fix[i]->style,"shardlow", 8) == 0){ splitFDT_flag = true; } + + // if newton off, forces between atoms ij will be double computed + // using different random numbers if splitFDT_flag is false + if (!splitFDT_flag && (force->newton_pair == 0) && (comm->me == 0)) error->warning(FLERR, + "Pair dpd/fdt requires newton pair on if not also using fix shardlow"); } /* ---------------------------------------------------------------------- diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index ad6310a283..bf86f95b5f 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -405,12 +405,6 @@ void PairDPDfdtEnergy::init_style() if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); - // if newton off, forces between atoms ij will be double computed - // using different random numbers - - if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, - "Pair dpd/fdt/energy requires newton pair on"); - splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); for (int i = 0; i < modify->nfix; i++) @@ -418,6 +412,11 @@ void PairDPDfdtEnergy::init_style() splitFDT_flag = true; } + // if newton off, forces between atoms ij will be double computed + // using different random numbers if splitFDT_flag is false + if (!splitFDT_flag && (force->newton_pair == 0) && (comm->me == 0)) error->warning(FLERR, + "Pair dpd/fdt/energy requires newton pair on if not also using fix shardlow"); + bool eos_flag = false; for (int i = 0; i < modify->nfix; i++) if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; From e908b8dbea0284460ea070cd98862dc4abd5d4c1 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 12 Mar 2017 16:20:09 -0400 Subject: [PATCH 198/439] USER-DPD Kokkos: correct some error messages --- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 4 ++-- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp index bd0f08efa6..1c63b9af95 100644 --- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp +++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp @@ -104,7 +104,7 @@ void PairDPDfdtEnergyKokkos::init_style() neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); } #ifdef DPD_USE_RAN_MARS @@ -139,7 +139,7 @@ void PairDPDfdtEnergyKokkos::init_style() neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk"); } #ifdef DPD_USE_RAN_MARS diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 4b0748721c..e22a4bff22 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -112,7 +112,7 @@ void PairExp6rxKokkos::init_style() neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; } else { - error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk"); + error->all(FLERR,"Cannot use chosen neighbor list style with exp6/rx/kk"); } } @@ -1242,4 +1242,4 @@ template class PairExp6rxKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairExp6rxKokkos; #endif -} \ No newline at end of file +} From b1b377cb594738d35b31ba33ea2d125e78483ee3 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 12 Mar 2017 17:48:51 -0400 Subject: [PATCH 199/439] USER-DPD: fix_shardlow's neighbor request needs "newton on" override. Even if other stuff is doing newton off, SSA must have it turned on. --- src/USER-DPD/fix_shardlow.cpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index 5132d937ea..2b7ef9314b 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -132,10 +132,11 @@ int FixShardlow::setmask() void FixShardlow::init() { int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->pair = 0; - neighbor->requests[irequest]->fix = 1; - neighbor->requests[irequest]->ghost= 1; - neighbor->requests[irequest]->ssa = 1; + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->fix = 1; + neighbor->requests[irequest]->ghost = 1; + neighbor->requests[irequest]->ssa = 1; + neighbor->requests[irequest]->newton = 1; // SSA requires newton on } /* ---------------------------------------------------------------------- */ From d5eceebf3283cd460a4230672c582b952bef36f0 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 13 Mar 2017 01:56:00 -0400 Subject: [PATCH 200/439] USER-DPD Kokkos: add support for full neighbor lists. Note: "newton on" still required if using non-kokkos pair styles or fixes. Non-kokkos pairs/fixes don't expect their half lists with newton off, which happens if newton is turned off globally by kokkos via commandline. Note2: Regardless, fix_shardlow* will still use half lists and newton on. --- src/KOKKOS/fix_rx_kokkos.cpp | 9 +++-- src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp | 44 +++++++++++++++++++---- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 16 ++++++--- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 27 +++++++++++--- src/KOKKOS/pair_table_rx_kokkos.cpp | 16 +++++++++ 5 files changed, 96 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index 08a20ac9a7..ac81e5c2a7 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1450,6 +1450,11 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF computeLocalTemperature<_wtflag, _localTempFlag, true , HALFTHREAD> (); \ else \ computeLocalTemperature<_wtflag, _localTempFlag, false, HALFTHREAD> (); \ + else if (neighflag == FULL) \ + if (newton_pair) \ + computeLocalTemperature<_wtflag, _localTempFlag, true , FULL> (); \ + else \ + computeLocalTemperature<_wtflag, _localTempFlag, false, FULL> (); \ } // Are there is no other options than wtFlag = (0)LUCY and localTempFlag = NONE : HARMONIC? @@ -1934,12 +1939,12 @@ void FixRxKokkos::operator()(Tag_FixRxKokkos_firstPairOperator::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } else { if (neighflag == HALF) { @@ -251,6 +259,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } } @@ -291,6 +307,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } else { if (neighflag == HALF) { @@ -309,6 +333,14 @@ void PairDPDfdtEnergyKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } } @@ -405,7 +437,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp fx_i += delx*fpair; fy_i += dely*fpair; fz_i += delz*fpair; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_f(j,0) -= delx*fpair; a_f(j,1) -= dely*fpair; a_f(j,2) -= delz*fpair; @@ -418,7 +450,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeSp evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; if (EVFLAG) - ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); @@ -522,7 +554,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo fx_i += delx*fpair; fy_i += dely*fpair; fz_i += delz*fpair; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_f(j,0) -= delx*fpair; a_f(j,1) -= dely*fpair; a_f(j,2) -= delz*fpair; @@ -548,7 +580,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo uTmp *= 0.5; a_duMech[i] += uTmp; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_duMech[j] += uTmp; } @@ -562,7 +594,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo uTmp += randPair; a_duCond[i] += uTmp; - if (NEWTON_PAIR || j < nlocal) { + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { a_duCond[j] -= uTmp; } @@ -573,7 +605,7 @@ void PairDPDfdtEnergyKokkos::operator()(TagPairDPDfdtEnergyComputeNo evdwl = 0.5*a0_ij*cut_ij * wd; evdwl *= factor_dpd; if (EVFLAG) - ev.evdwl += ((NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index e22a4bff22..abc158d72c 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -221,6 +221,14 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } k_error_flag.template modify(); @@ -509,7 +517,7 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxCompute::operator()(TagPairExp6rxComputetemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); } diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 4379cc4001..ef30fdc6f6 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -216,6 +216,14 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } } if (evflag) atomKK->modified(execution_space,F_MASK | ENERGY_MASK | VIRIAL_MASK | UCG_MASK | UCGNEW_MASK); @@ -378,7 +386,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute @@ -491,6 +499,17 @@ void PairMultiLucyRXKokkos::computeLocalDensity() Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else if (neighflag == FULL) { + if (newton_pair) + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + if (one_type) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); } atomKK->modified(execution_space,DPDRHO_MASK); @@ -548,7 +567,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = factor_type11*(1.0 + 1.5*r_over_rcut)*tmpFactor4; rho_i_contrib += factor; - if (NEWTON_PAIR || j < nlocal) + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) a_rho[j] += factor; } } else if (rsq < d_cutsq(itype,jtype)) { @@ -557,7 +576,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; rho_i_contrib += factor; - if (NEWTON_PAIR || j < nlocal) + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) a_rho[j] += factor; } } diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index cbb1096712..e3d416f293 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -693,6 +693,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else if (neighflag == FULL) { + compute_all_items( + newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } else { if (neighflag == HALFTHREAD) { @@ -711,6 +719,14 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else if (neighflag == FULL) { + compute_all_items( + newton_pair, ev, nlocal, + l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); } } From 4b4bc7dc3bd11d52e6ad49e99749f80405d7dbbb Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 13 Mar 2017 03:03:27 -0400 Subject: [PATCH 201/439] USER-DPD: specialize PairTableRXKokkos's compute_all_items() on NEWTON_PAIR No noticable performance change, but it does eliminate a deep conditional. --- src/KOKKOS/pair_table_rx_kokkos.cpp | 110 +++++++++++++++++----------- 1 file changed, 69 insertions(+), 41 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index e3d416f293..e93ea53fa4 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -514,9 +514,8 @@ compute_item( return ev; } -template +template static void compute_all_items( - int newton_pair, EV_FLOAT& ev, int nlocal, int inum, @@ -560,42 +559,23 @@ static void compute_all_items( if (eflag || vflag) { Kokkos::parallel_reduce(inum, LAMMPS_LAMBDA(int i, EV_FLOAT& energy_virial) { - if (newton_pair) { energy_virial += - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } else { - energy_virial += - compute_item( - i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, - mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, eflag, eflag_atom, - vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } }, ev); } else { Kokkos::parallel_for(inum, LAMMPS_LAMBDA(int i) { - if (newton_pair) { - compute_item( + compute_item( i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } else { - compute_item( - i, nlocal, d_ilist, d_neighbors, d_numneigh, x, type, - mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, - special_lj, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, - d_table_const, eflag, eflag_atom, - vflag, vflag_global, vflag_atom, v_vatom, v_eatom); - } }); } } @@ -678,55 +658,103 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) EV_FLOAT ev; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { if (neighflag == HALFTHREAD) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == HALF) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == FULL) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } } else { if (neighflag == HALFTHREAD) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == HALF) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } else if (neighflag == FULL) { - compute_all_items( - newton_pair, ev, nlocal, - l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + if (newton_pair) { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, d_table_const, eflag, eflag_atom, vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } else { + compute_all_items( + ev, nlocal, l->inum, l->d_ilist, l->d_neighbors, l->d_numneigh, + x, type, mixWtSite1old, mixWtSite2old, mixWtSite1, mixWtSite2, + special_lj_local, m_cutsq, d_cutsq, f, uCG, uCGnew, isite1, isite2, + d_table_const, eflag, eflag_atom, + vflag, vflag_global, vflag_atom, d_vatom, d_eatom); + } } } From d2cbfef13bac634b99459f3f4f78465ed03e712d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 13 Mar 2017 09:01:35 -0600 Subject: [PATCH 202/439] Add CUDA support to atom_vec_hybrid_kokkos --- src/KOKKOS/atom_vec_hybrid_kokkos.cpp | 37 +++++++++++++++++++++++---- src/KOKKOS/atom_vec_hybrid_kokkos.h | 2 +- 2 files changed, 33 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp index 0c9d261be5..e5e361e70a 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp @@ -13,7 +13,6 @@ #include #include -#include "atom_vec_kokkos.h" #include "atom_vec_hybrid_kokkos.h" #include "atom_kokkos.h" #include "domain.h" @@ -21,6 +20,7 @@ #include "fix.h" #include "memory.h" #include "error.h" +#include "atom_masks.h" using namespace LAMMPS_NS; @@ -132,10 +132,6 @@ void AtomVecHybridKokkos::init() { AtomVec::init(); for (int k = 0; k < nstyles; k++) styles[k]->init(); - -#ifdef KOKKOS_HAVE_CUDA - error->all(FLERR,"AtomVecHybridKokkos doesn't yet support CUDA"); -#endif } /* ---------------------------------------------------------------------- @@ -303,6 +299,8 @@ int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK); + int i,j,k,m; double dx,dy,dz; @@ -345,6 +343,8 @@ int AtomVecHybridKokkos::pack_comm(int n, int *list, double *buf, int AtomVecHybridKokkos::pack_comm_vel(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + int i,j,k,m; double dx,dy,dz,dvx,dvy,dvz; int omega_flag = atom->omega_flag; @@ -455,6 +455,8 @@ void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf) h_x(i,2) = buf[m++]; } + modified(Host,X_MASK); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -490,6 +492,8 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf) } } + modified(Host,X_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -500,6 +504,8 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf) int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf) { + sync(Host,F_MASK); + int i,k,m,last; m = 0; @@ -532,6 +538,8 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf) h_f(j,2) += buf[m++]; } + modified(Host,F_MASK); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -543,6 +551,8 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int *list, double *buf) int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + int i,j,k,m; double dx,dy,dz; @@ -595,6 +605,7 @@ int AtomVecHybridKokkos::pack_border(int n, int *list, double *buf, int AtomVecHybridKokkos::pack_border_vel(int n, int *list, double *buf, int pbc_flag, int *pbc) { + sync(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); int i,j,k,m; double dx,dy,dz,dvx,dvy,dvz; int omega_flag = atom->omega_flag; @@ -722,6 +733,8 @@ void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf) h_mask[i] = (int) ubuf(buf[m++]).i; } + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -766,6 +779,8 @@ void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf) } } + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + // unpack sub-style contributions as contiguous chunks for (k = 0; k < nstyles; k++) @@ -946,6 +961,8 @@ void AtomVecHybridKokkos::create_atom(int itype, double *coord) void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **values) { + sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + int nlocal = atom->nlocal; if (nlocal == nmax) grow(0); @@ -975,6 +992,8 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val h_angmom(nlocal,2) = 0.0; } + modified(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/); + // each sub-style parses sub-style specific values int m = 5; @@ -990,10 +1009,14 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp, char **val void AtomVecHybridKokkos::data_vel(int m, char **values) { + sync(Host,V_MASK); + h_v(m,0) = atof(values[0]); h_v(m,1) = atof(values[1]); h_v(m,2) = atof(values[2]); + modified(Host,V_MASK); + // each sub-style parses sub-style specific values int n = 3; @@ -1007,6 +1030,8 @@ void AtomVecHybridKokkos::data_vel(int m, char **values) void AtomVecHybridKokkos::pack_data(double **buf) { + sync(Host,TAG_MASK|TYPE_MASK|X_MASK); + int k,m; int nlocal = atom->nlocal; @@ -1056,6 +1081,8 @@ void AtomVecHybridKokkos::write_data(FILE *fp, int n, double **buf) void AtomVecHybridKokkos::pack_vel(double **buf) { + sync(Host,V_MASK); + int k,m; int nlocal = atom->nlocal; diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index 802314bfa6..fcf48f6c74 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -21,7 +21,7 @@ AtomStyle(hybrid/kk,AtomVecHybridKokkos) #define LMP_ATOM_VEC_HYBRID_KOKKOS_H #include -#include "atom_vec.h" +#include "atom_vec_kokkos.h" #include "kokkos_type.h" namespace LAMMPS_NS { From 5925460a275fe4cf588e86eab45242351f5e86cf Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 14 Mar 2017 14:27:23 -0500 Subject: [PATCH 203/439] Improve the performance of read_data of gzip'ed files using taskset. Normally, the gzip process would be pinned to the same core as the MPI rank 0 process, which makes the pipe stay in one core's cache, but forces the two process to fight for that core, slowing things down. --- src/read_data.cpp | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/src/read_data.cpp b/src/read_data.cpp index d6a33d6e9d..3e180b7aeb 100644 --- a/src/read_data.cpp +++ b/src/read_data.cpp @@ -50,7 +50,7 @@ using namespace LAMMPS_NS; #define MAXLINE 256 #define LB_FACTOR 1.1 -#define CHUNK 1024 +#define CHUNK 4096 #define DELTA 4 // must be 2 or larger #define MAXBODY 32 // max # of lines in one body @@ -1856,8 +1856,12 @@ void ReadData::open(char *file) if (!compressed) fp = fopen(file,"r"); else { #ifdef LAMMPS_GZIP - char gunzip[128]; - sprintf(gunzip,"gzip -c -d %s",file); + char gunzip[2048]; + // Use taskset to force the gzip process to NOT run on the 0th "CPU", which should + // keep it from thrashing with the MPI rank zero process (the one reading the pipe). + // This is Linux specific, and the 1023 upper range might also be system specific. + // Use of something like hwloc would be more portable... but more complicated. + sprintf(gunzip,"taskset -c 1-1023 gzip -c -d %s",file); #ifdef _WIN32 fp = _popen(gunzip,"rb"); From f4a08ba4fcaed73f5bc9660266a75ddc868c9c3d Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Wed, 15 Mar 2017 09:25:16 -0600 Subject: [PATCH 204/439] pass Views by reference for pair_table_rx_kokkos this greatly speeds up pair_table_rx_kokkos, and should put it on par with pair_table_rx in the Serial case --- src/KOKKOS/neigh_list_kokkos.h | 4 +-- src/KOKKOS/pair_table_rx_kokkos.cpp | 44 ++++++++++++++--------------- 2 files changed, 24 insertions(+), 24 deletions(-) diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index b43e1106f2..cece97197d 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -89,8 +89,8 @@ public: KOKKOS_INLINE_FUNCTION static AtomNeighborsConst static_neighbors_const(int i, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_int_1d_const d_numneigh) { + typename ArrayTypes::t_neighbors_2d_const const& d_neighbors, + typename ArrayTypes::t_int_1d_const const& d_numneigh) { return AtomNeighborsConst(&d_neighbors(i,0),d_numneigh(i), &d_neighbors(i,1)-&d_neighbors(i,0)); } diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index e93ea53fa4..044f303bf5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -193,7 +193,7 @@ KOKKOS_INLINE_FUNCTION static F_FLOAT compute_fpair(F_FLOAT rsq, int itype, int jtype, - typename PairTableRXKokkos::TableDeviceConst d_table_const + typename PairTableRXKokkos::TableDeviceConst const& d_table_const ) { Pair::union_int_float_t rsq_lookup; double fpair; @@ -228,7 +228,7 @@ static F_FLOAT compute_evdwl( F_FLOAT rsq, int itype, int jtype, - typename PairTableRXKokkos::TableDeviceConst d_table_const + typename PairTableRXKokkos::TableDeviceConst const& d_table_const ) { double evdwl; Pair::union_int_float_t rsq_lookup; @@ -274,11 +274,11 @@ ev_tally( Kokkos::View::t_virial_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_vatom, + Kokkos::MemoryTraits::value> > const& v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_eatom) + Kokkos::MemoryTraits::value> > const& v_eatom) { if (eflag) { if (eflag_atom) { @@ -374,32 +374,32 @@ static EV_FLOAT compute_item( int ii, int nlocal, - typename ArrayTypes::t_int_1d_const d_ilist, - typename ArrayTypes::t_neighbors_2d_const d_neighbors, - typename ArrayTypes::t_int_1d_const d_numneigh, - typename ArrayTypes::t_x_array_randomread x, - typename ArrayTypes::t_int_1d_randomread type, - Kokkos::View mixWtSite1old, - Kokkos::View mixWtSite2old, - Kokkos::View mixWtSite1, - Kokkos::View mixWtSite2, - Few special_lj, - Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, - typename ArrayTypes::t_ffloat_2d d_cutsq, + typename ArrayTypes::t_int_1d_const const& d_ilist, + typename ArrayTypes::t_neighbors_2d_const const& d_neighbors, + typename ArrayTypes::t_int_1d_const const& d_numneigh, + typename ArrayTypes::t_x_array_randomread const& x, + typename ArrayTypes::t_int_1d_randomread const& type, + Kokkos::View const& mixWtSite1old, + Kokkos::View const& mixWtSite2old, + Kokkos::View const& mixWtSite1, + Kokkos::View const& mixWtSite2, + Few const& special_lj, + Few, MAX_TYPES_STACKPARAMS+1> const& m_cutsq, + typename ArrayTypes::t_ffloat_2d const& d_cutsq, Kokkos::View::t_f_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > f, + Kokkos::MemoryTraits::value> > const& f, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > uCG, + Kokkos::MemoryTraits::value> > const& uCG, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > uCGnew, + Kokkos::MemoryTraits::value> > const& uCGnew, int isite1, int isite2, - typename PairTableRXKokkos::TableDeviceConst d_table_const, + typename PairTableRXKokkos::TableDeviceConst const& d_table_const, int eflag, int eflag_atom, int vflag, @@ -408,11 +408,11 @@ compute_item( Kokkos::View::t_virial_array::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_vatom, + Kokkos::MemoryTraits::value> > const& v_vatom, Kokkos::View::t_efloat_1d::array_layout, DeviceType, - Kokkos::MemoryTraits::value> > v_eatom) { + Kokkos::MemoryTraits::value> > const& v_eatom) { EV_FLOAT ev; auto i = d_ilist(ii); auto xtmp = x(i,0); From 7ebed717de983c351208b8e2080b37fbf761d522 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 15 Mar 2017 16:05:51 -0600 Subject: [PATCH 205/439] Adding gb_test --- src/KOKKOS/kokkos.cpp | 10 +- src/KOKKOS/kokkos.h | 1 + src/KOKKOS/pair_exp6_rx_kokkos.cpp | 425 +++++++++++++++++++++++++++++ src/KOKKOS/pair_exp6_rx_kokkos.h | 27 ++ 4 files changed, 462 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index b8be74ac1e..a000ad5550 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -34,6 +34,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) lmp->kokkos = this; auto_sync = 1; + gb_test = 0; int me = 0; MPI_Comm_rank(world,&me); @@ -156,6 +157,7 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag = FULL; neighflag_qeq = FULL; neighflag_qeq_set = 0; + gb_test = 0; int newtonflag = 0; double binsize = 0.0; exchange_comm_classic = forward_comm_classic = 0; @@ -197,6 +199,12 @@ void KokkosLMP::accelerator(int narg, char **arg) else if (strcmp(arg[iarg+1],"on") == 0) newtonflag = 1; else error->all(FLERR,"Illegal package kokkos command"); iarg += 2; + } else if (strcmp(arg[iarg],"gb/test") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); + if (strcmp(arg[iarg+1],"off") == 0) gb_test = 0; + else if (strcmp(arg[iarg+1],"on") == 0) gb_test = 1; + else error->all(FLERR,"Illegal package kokkos command"); + iarg += 2; } else if (strcmp(arg[iarg],"comm") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (strcmp(arg[iarg+1],"no") == 0) { @@ -293,4 +301,4 @@ void KokkosLMP::my_signal_handler(int sig) if (sig == SIGSEGV) { kill(getpid(),SIGABRT); } -} \ No newline at end of file +} diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h index 8e28b38cbf..3784d806bf 100644 --- a/src/KOKKOS/kokkos.h +++ b/src/KOKKOS/kokkos.h @@ -32,6 +32,7 @@ class KokkosLMP : protected Pointers { int num_threads,ngpu; int numa; int auto_sync; + int gb_test; KokkosLMP(class LAMMPS *, int, char **); ~KokkosLMP(); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index abc158d72c..8cf235964c 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -205,6 +205,8 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) EV_FLOAT ev; + if (!lmp->kokkos->gb_test) { + if (neighflag == HALF) { if (newton_pair) { if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); @@ -231,6 +233,48 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) } } + } else { // No atomics + + num_threads = lmp->kokkos->num_threads; + int nmax = f.dimension_1(); + if (nmax > t_f.dimension_1()) { + t_f = t_f_array_thread("pair_exp6_rx:t_f",num_threads,nmax); + t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",num_threads,nmax); + t_uCGnew = t_efloat_1d_thread("pair_exp6_rx:t_UCGnew",num_threads,nmax); + } + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this); + + if (neighflag == HALF) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == HALFTHREAD) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } else if (neighflag == FULL) { + if (newton_pair) { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } else { + if (evflag) Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev); + else Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this); + } + } + + Kokkos::parallel_for(Kokkos::RangePolicy(0,nmax),*this); + + } + k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view()) @@ -636,6 +680,387 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputetemplate operator()(TagPairExp6rxCompute(), ii, ev); } +// Experimental thread-safety using duplicated data instead of atomics + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { + + int tid = 0; +#ifndef KOKKOS_HAVE_CUDA + tid = DeviceType::hardware_thread_id(); +#endif + + int i,jj,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,evdwlOld,fpair; + double rsq,r2inv,r6inv,forceExp6,factor_lj; + double rCut,rCutInv,rCut2inv,rCut6inv,rCutExp,urc,durc; + double rm2ij,rm6ij; + double r,rexp; + + double alphaOld12_ij, rmOld12_ij, epsilonOld12_ij; + double alphaOld21_ij, rmOld21_ij, epsilonOld21_ij; + double alpha12_ij, rm12_ij, epsilon12_ij; + double alpha21_ij, rm21_ij, epsilon21_ij; + double rminv, buck1, buck2; + double epsilonOld1_i,alphaOld1_i,rmOld1_i; + double epsilonOld1_j,alphaOld1_j,rmOld1_j; + double epsilonOld2_i,alphaOld2_i,rmOld2_i; + double epsilonOld2_j,alphaOld2_j,rmOld2_j; + double epsilon1_i,alpha1_i,rm1_i; + double epsilon1_j,alpha1_j,rm1_j; + double epsilon2_i,alpha2_i,rm2_i; + double epsilon2_j,alpha2_j,rm2_j; + double evdwlOldEXP6_12, evdwlOldEXP6_21, fpairOldEXP6_12, fpairOldEXP6_21; + double evdwlEXP6_12, evdwlEXP6_21; + double mixWtSite1old_i, mixWtSite1old_j; + double mixWtSite2old_i, mixWtSite2old_j; + double mixWtSite1_i, mixWtSite1_j; + double mixWtSite2_i, mixWtSite2_j; + + const int nRep = 12; + const double shift = 1.05; + double rin1, aRep, uin1, win1, uin1rep, rin1exp, rin6, rin6inv; + + evdwlOld = 0.0; + evdwl = 0.0; + + i = d_ilist[ii]; + xtmp = x(i,0); + ytmp = x(i,1); + ztmp = x(i,2); + itype = type[i]; + jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + double uCG_i = 0.0; + double uCGnew_i = 0.0; + + { + epsilon1_i = PairExp6ParamData.epsilon1[i]; + alpha1_i = PairExp6ParamData.alpha1[i]; + rm1_i = PairExp6ParamData.rm1[i]; + mixWtSite1_i = PairExp6ParamData.mixWtSite1[i]; + epsilon2_i = PairExp6ParamData.epsilon2[i]; + alpha2_i = PairExp6ParamData.alpha2[i]; + rm2_i = PairExp6ParamData.rm2[i]; + mixWtSite2_i = PairExp6ParamData.mixWtSite2[i]; + epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; + alphaOld1_i = PairExp6ParamData.alphaOld1[i]; + rmOld1_i = PairExp6ParamData.rmOld1[i]; + mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i]; + epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; + alphaOld2_i = PairExp6ParamData.alphaOld2[i]; + rmOld2_i = PairExp6ParamData.rmOld2[i]; + mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; + } + + for (jj = 0; jj < jnum; jj++) { + int j = d_neighbors(i,jj); + factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x(j,0); + dely = ytmp - x(j,1); + delz = ztmp - x(j,2); + + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < d_cutsq(itype,jtype)) { // optimize + r2inv = 1.0/rsq; + r6inv = r2inv*r2inv*r2inv; + + r = sqrt(rsq); + rCut2inv = 1.0/d_cutsq(itype,jtype); + rCut6inv = rCut2inv*rCut2inv*rCut2inv; + rCut = sqrt(d_cutsq(itype,jtype)); + rCutInv = 1.0/rCut; + + // + // A. Compute the exp-6 potential + // + + // A1. Get alpha, epsilon and rm for particle j + + { + epsilon1_j = PairExp6ParamData.epsilon1[j]; + alpha1_j = PairExp6ParamData.alpha1[j]; + rm1_j = PairExp6ParamData.rm1[j]; + mixWtSite1_j = PairExp6ParamData.mixWtSite1[j]; + epsilon2_j = PairExp6ParamData.epsilon2[j]; + alpha2_j = PairExp6ParamData.alpha2[j]; + rm2_j = PairExp6ParamData.rm2[j]; + mixWtSite2_j = PairExp6ParamData.mixWtSite2[j]; + epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; + alphaOld1_j = PairExp6ParamData.alphaOld1[j]; + rmOld1_j = PairExp6ParamData.rmOld1[j]; + mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j]; + epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; + alphaOld2_j = PairExp6ParamData.alphaOld2[j]; + rmOld2_j = PairExp6ParamData.rmOld2[j]; + mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; + } + + // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair + alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); + rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j); + epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j); + alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j); + rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j); + epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j); + + alpha12_ij = sqrt(alpha1_i*alpha2_j); + rm12_ij = 0.5*(rm1_i + rm2_j); + epsilon12_ij = sqrt(epsilon1_i*epsilon2_j); + alpha21_ij = sqrt(alpha2_i*alpha1_j); + rm21_ij = 0.5*(rm2_i + rm1_j); + epsilon21_ij = sqrt(epsilon2_i*epsilon1_j); + + evdwlOldEXP6_12 = 0.0; + evdwlOldEXP6_21 = 0.0; + evdwlEXP6_12 = 0.0; + evdwlEXP6_21 = 0.0; + fpairOldEXP6_12 = 0.0; + fpairOldEXP6_21 = 0.0; + + if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){ + if(alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0) + k_error_flag.d_view() = 1; + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld12_ij; + buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0); + rexp = expValue(alphaOld12_ij*(1.0-r*rminv)); + rm2ij = rmOld12_ij*rmOld12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld12_ij; + urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij); + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld21_ij; + buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0); + buck2 = 6.0*alphaOld21_ij; + rexp = expValue(alphaOld21_ij*(1.0-r*rminv)); + rm2ij = rmOld21_ij*rmOld21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld21_ij; + urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + forceExp6 = double(nRep)*aRep/powint(r,nRep); + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + if (isite1 == isite2) + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12; + else + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21; + + evdwlOld *= factor_lj; + + uCG_i += 0.5*evdwlOld; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + t_uCG(tid,j) += 0.5*evdwlOld; + } + + if(rm12_ij!=0.0 && rm21_ij!=0.0){ + if(alpha21_ij == 6.0 || alpha12_ij == 6.0) + k_error_flag.d_view() = 1; + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rm12_ij; + buck1 = epsilon12_ij / (alpha12_ij - 6.0); + buck2 = 6.0*alpha12_ij; + rexp = expValue(alpha12_ij*(1.0-r*rminv)); + rm2ij = rm12_ij*rm12_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm12_ij*func_rin(alpha12_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_12 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + rminv = 1.0/rm21_ij; + buck1 = epsilon21_ij / (alpha21_ij - 6.0); + buck2 = 6.0*alpha21_ij; + rexp = expValue(alpha21_ij*(1.0-r*rminv)); + rm2ij = rm21_ij*rm21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm21_ij*func_rin(alpha21_ij); + + if(r < rin1){ + rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + rin6inv = 1.0/rin6; + + rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv)); + + uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + aRep = win1*powint(rin1,nRep)/nRep; + + uin1rep = aRep/powint(rin1,nRep); + + evdwlEXP6_21 = uin1 - uin1rep + aRep/powint(r,nRep); + } else { + evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + } + + // + // Apply Mixing Rule to get the overall force for the CG pair + // + if (isite1 == isite2) fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { + t_f(tid,j,0) -= delx*fpair; + t_f(tid,j,1) -= dely*fpair; + t_f(tid,j,2) -= delz*fpair; + } + + if (isite1 == isite2) evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; + evdwl *= factor_lj; + + uCGnew_i += 0.5*evdwl; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + t_uCGnew(tid,j) += 0.5*evdwl; + evdwl = evdwlOld; + if (EVFLAG) + ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz); + } + } + + t_f(tid,i,0) += fx_i; + t_f(tid,i,1) += fy_i; + t_f(tid,i,2) += fz_i; + t_uCG(tid,i) += uCG_i; + t_uCGnew(tid,i) += uCGnew_i; +} + +template +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii) const { + EV_FLOAT ev; + this->template operator()(TagPairExp6rxComputeNoAtomics(), ii, ev); +} + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxCollapseDupViews, const int &i) const { + for (int n = 0; n < num_threads; n++) { + f(i,0) += t_f(n,i,0); + f(i,1) += t_f(n,i,1); + f(i,2) += t_f(n,i,2); + uCG(i) += t_uCG(n,i); + uCGnew(i) += t_uCGnew(n,i); + } +} + +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxZeroDupViews, const int &i) const { + for (int n = 0; n < num_threads; n++) { + t_f(n,i,0) = 0.0; + t_f(n,i,1) = 0.0; + t_f(n,i,2) = 0.0; + t_uCG(n,i) = 0.0; + t_uCGnew(n,i) = 0.0; + } +} + + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 488c9d0039..8754a73c96 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -57,6 +57,12 @@ struct TagPairExp6rxgetMixingWeights{}; template struct TagPairExp6rxCompute{}; +template +struct TagPairExp6rxComputeNoAtomics{}; + +struct TagPairExp6rxCollapseDupViews{}; +struct TagPairExp6rxZeroDupViews{}; + template class PairExp6rxKokkos : public PairExp6rx { public: @@ -81,6 +87,20 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxCompute, const int&) const; + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxComputeNoAtomics, const int&, EV_FLOAT&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxComputeNoAtomics, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxCollapseDupViews, const int&) const; + + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxZeroDupViews, const int&) const; + template KOKKOS_INLINE_FUNCTION void ev_tally(EV_FLOAT &ev, const int &i, const int &j, @@ -94,6 +114,7 @@ class PairExp6rxKokkos : public PairExp6rx { int eflag,vflag; int nlocal,newton_pair,neighflag; double special_lj[4]; + int num_threads; typename AT::t_x_array_randomread x; typename AT::t_f_array f; @@ -101,6 +122,12 @@ class PairExp6rxKokkos : public PairExp6rx { typename AT::t_efloat_1d uCG, uCGnew; typename AT::t_float_2d dvector; + typedef Kokkos::View t_f_array_thread; + typedef Kokkos::View t_efloat_1d_thread; + + t_f_array_thread t_f; + t_efloat_1d_thread t_uCG, t_uCGnew; + DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; DAT::t_efloat_1d d_eatom; From acdb932c4ec56b2ce56a71280dab5c17b39f2c03 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 16 Mar 2017 09:28:27 -0600 Subject: [PATCH 206/439] Fixing index issue in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 8cf235964c..577d5261a3 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -236,7 +236,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) } else { // No atomics num_threads = lmp->kokkos->num_threads; - int nmax = f.dimension_1(); + int nmax = f.dimension_0(); if (nmax > t_f.dimension_1()) { t_f = t_f_array_thread("pair_exp6_rx:t_f",num_threads,nmax); t_uCG = t_efloat_1d_thread("pair_exp6_rx:t_uCG",num_threads,nmax); From f5b7361ef6b6dbeedb2ad2181a44db64943001bb Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Thu, 16 Mar 2017 21:31:30 -0400 Subject: [PATCH 207/439] Non-kokkos candidate of PairExp6rxKokkos::getMixingWeights to improve vectorization on the KNL. - Moved the particle loop inside a replica of getMixingWeights, getMixingWeightsVect, and refactored to improve vectorization. - Added OMP SIMD and OMP threading directly inside that function but will replace with kokkos parallel_for and parallel_reduce methods later. --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 473 ++++++++++++++++++++++++++++- src/KOKKOS/pair_exp6_rx_kokkos.h | 3 + 2 files changed, 475 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index abc158d72c..df663c9df9 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -53,6 +53,22 @@ using namespace MathSpecialKokkos; #define exp6PotentialType (1) #define isExp6PotentialType(_type) ( (_type) == exp6PotentialType ) +namespace /* anonymous */ +{ + +//typedef double TimerType; +//TimerType getTimeStamp(void) { return MPI_Wtime(); } +//double getElapsedTime( const TimerType &t0, const TimerType &t1) { return t1-t0; } + +typedef struct timespec TimerType; +TimerType getTimeStamp(void) { TimerType tick; clock_gettime( CLOCK_MONOTONIC, &tick); return tick; } +double getElapsedTime( const TimerType &t0, const TimerType &t1) +{ + return (t1.tv_sec - t0.tv_sec) + 1e-9*(t1.tv_nsec - t0.tv_nsec); +} + +} // end namespace + /* ---------------------------------------------------------------------- */ template @@ -121,6 +137,8 @@ void PairExp6rxKokkos::init_style() template void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { + TimerType t_start = getTimeStamp(); + copymode = 1; eflag = eflag_in; @@ -165,6 +183,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) // and ghost atoms. Make the parameter data persistent // and exchange like any other atom property later. + TimerType t_mix_start = getTimeStamp(); { const int np_total = nlocal + atom->nghost; @@ -185,8 +204,77 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + //Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); + + //typename AT::t_float_1d epsilon1 ("epsilon1" ,np_total); + //typename AT::t_float_1d alpha1 ("alpha1" ,np_total); + //typename AT::t_float_1d rm1 ("rm1" ,np_total); + //typename AT::t_float_1d mixWtSite1 ("mixWtSite1" ,np_total); + //typename AT::t_float_1d epsilon2 ("epsilon2" ,np_total); + //typename AT::t_float_1d alpha2 ("alpha2" ,np_total); + //typename AT::t_float_1d rm2 ("rm2" ,np_total); + //typename AT::t_float_1d mixWtSite2 ("mixWtSite2" ,np_total); + //typename AT::t_float_1d epsilonOld1 ("epsilonOld1" ,np_total); + //typename AT::t_float_1d alphaOld1 ("alphaOld1" ,np_total); + //typename AT::t_float_1d rmOld1 ("rmOld1" ,np_total); + //typename AT::t_float_1d mixWtSite1old("mixWtSite1old",np_total); + //typename AT::t_float_1d epsilonOld2 ("epsilonOld2" ,np_total); + //typename AT::t_float_1d alphaOld2 ("alphaOld2" ,np_total); + //typename AT::t_float_1d rmOld2 ("rmOld2" ,np_total); + //typename AT::t_float_1d mixWtSite2old("mixWtSite2old",np_total); + + int errorFlag = 0; + getMixingWeightsVect (np_total, errorFlag, PairExp6ParamData.epsilon1, + PairExp6ParamData.alpha1, + PairExp6ParamData.rm1, + PairExp6ParamData.mixWtSite1, + PairExp6ParamData.epsilon2, + PairExp6ParamData.alpha2, + PairExp6ParamData.rm2, + PairExp6ParamData.mixWtSite2, + PairExp6ParamData.epsilonOld1, + PairExp6ParamData.alphaOld1, + PairExp6ParamData.rmOld1, + PairExp6ParamData.mixWtSite1old, + PairExp6ParamData.epsilonOld2, + PairExp6ParamData.alphaOld2, + PairExp6ParamData.rmOld2, + PairExp6ParamData.mixWtSite2old); + if (errorFlag == 1) + error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); + else if (errorFlag == 2) + error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); + + //#define _test_var(var) { \ + // double ref2 = 0, err2 = 0; \ + // for (int id = 0; id < np_total; ++id) \ + // { \ + // double ref = PairExp6ParamData. var [id]; \ + // double diff = ref - var[id]; \ + // ref2 += ref*ref; \ + // err2 += diff*diff; \ + // } \ + // if (ref2 < 1e-20) ref2 = 1.0; \ + // if (sqrt(err2)/sqrt(ref2) > 1e-12) \ + // printf("%s: %e %e %e\n", # var, sqrt(ref2), sqrt(err2), sqrt(err2)/sqrt(ref2)); \ + //} + //_test_var( epsilon1); + //_test_var( alpha1); + //_test_var( rm1); + //_test_var( epsilon2); + //_test_var( alpha2); + //_test_var( rm2); + //_test_var( mixWtSite2); + //_test_var( epsilonOld1); + //_test_var( alphaOld1); + //_test_var( rmOld1); + //_test_var( mixWtSite1old); + //_test_var( epsilonOld2); + //_test_var( alphaOld2); + //_test_var( rmOld2); + //_test_var( mixWtSite2old); } + TimerType t_mix_stop = getTimeStamp(); k_error_flag.template modify(); k_error_flag.template sync(); @@ -259,6 +347,9 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) } copymode = 0; + + TimerType t_stop = getTimeStamp(); + printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template @@ -917,6 +1008,7 @@ void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,doub nMoleculesOld2 = dvector(ispecies+nspecies,id); nMolecules2 = dvector(ispecies,id); fractionOld2 = dvector(ispecies+nspecies,id)/nTotalold; + fraction2 = nMolecules2/nTotal; } // If Site1 or Site2 matches is a fluid, then compute the paramters @@ -1072,6 +1164,385 @@ void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,doub } } +#ifdef _OPENMP +void partition_range( const int begin, const int end, int &thread_begin, int &thread_end, const int chunkSize = 1) +{ + int threadId = omp_get_thread_num(); + int nThreads = omp_get_num_threads(); + + const int len = end - begin; + const int nBlocks = (len + (chunkSize - 1)) / chunkSize; + const int nBlocksPerThread = nBlocks / nThreads; + const int nRemaining = nBlocks - nBlocksPerThread * nThreads; + int block_lo, block_hi; + if (threadId < nRemaining) + { + block_lo = threadId * nBlocksPerThread + threadId; + block_hi = block_lo + nBlocksPerThread + 1; + } + else + { + block_lo = threadId * nBlocksPerThread + nRemaining; + block_hi = block_lo + nBlocksPerThread; + } + + thread_begin = std::min(begin + block_lo * chunkSize, end); + thread_end = std::min(begin + block_hi * chunkSize, end); + //printf("tid: %d %d %d %d %d\n", threadId, block_lo, block_hi, thread_begin, thread_end); +} +#endif + +/* ---------------------------------------------------------------------- */ + +template + template +void PairExp6rxKokkos::getMixingWeightsVect(const int np_total, int errorFlag, + ArrayT &epsilon1, ArrayT &alpha1, ArrayT &rm1, ArrayT &mixWtSite1, ArrayT &epsilon2, ArrayT &alpha2, ArrayT &rm2, ArrayT &mixWtSite2, ArrayT &epsilon1_old, ArrayT &alpha1_old, ArrayT &rm1_old, ArrayT &mixWtSite1old, ArrayT &epsilon2_old, ArrayT &alpha2_old, ArrayT &rm2_old, ArrayT &mixWtSite2old) const +{ + ArrayT epsilon("PairExp6ParamData.epsilon", np_total); + ArrayT rm3("PairExp6ParamData.rm3", np_total); + ArrayT alpha("PairExp6ParamData.alpha", np_total); + ArrayT xMolei("PairExp6ParamData.xMolei", np_total); + + ArrayT epsilon_old("PairExp6ParamData.epsilon_old", np_total); + ArrayT rm3_old("PairExp6ParamData.rm3_old", np_total); + ArrayT alpha_old("PairExp6ParamData.alpha_old", np_total); + ArrayT xMolei_old("PairExp6ParamData.xMolei_old", np_total); + + ArrayT fractionOFA("PairExp6ParamData.fractionOFA", np_total); + ArrayT fraction1("PairExp6ParamData.fraction1", np_total); + ArrayT fraction2("PairExp6ParamData.fraction2", np_total); + ArrayT nMoleculesOFA("PairExp6ParamData.nMoleculesOFA", np_total); + ArrayT nMolecules1("PairExp6ParamData.nMolecules1", np_total); + ArrayT nMolecules2("PairExp6ParamData.nMolecules2", np_total); + ArrayT nTotal("PairExp6ParamData.nTotal", np_total); + + ArrayT fractionOFAold("PairExp6ParamData.fractionOFAold", np_total); + ArrayT fractionOld1("PairExp6ParamData.fractionOld1", np_total); + ArrayT fractionOld2("PairExp6ParamData.fractionOld2", np_total); + ArrayT nMoleculesOFAold("PairExp6ParamData.nMoleculesOFAold", np_total); + ArrayT nMoleculesOld1("PairExp6ParamData.nMoleculesOld1", np_total); + ArrayT nMoleculesOld2("PairExp6ParamData.nMoleculesOld2", np_total); + ArrayT nTotalold("PairExp6ParamData.nTotalold", np_total); + + int errorFlag1 = 0, errorFlag2 = 0; + +#ifdef _OPENMP + #pragma omp parallel reduction(+: errorFlag1, errorFlag2) +#endif + { + int idx_begin = 0, idx_end = np_total; +#ifdef _OPENMP + partition_range( 0, np_total, idx_begin, idx_end, 16 ); +#endif + + // Zero out all of the terms first. + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm3[id] = 0.0; + epsilon[id] = 0.0; + alpha[id] = 0.0; + epsilon_old[id] = 0.0; + rm3_old[id] = 0.0; + alpha_old[id] = 0.0; + fractionOFA[id] = 0.0; + fractionOFAold[id] = 0.0; + nMoleculesOFA[id] = 0.0; + nMoleculesOFAold[id] = 0.0; + nTotal[id] = 0.0; + nTotalold[id] = 0.0; + } + + // Compute the total number of molecules in the old and new CG particle as well as the total number of molecules in the fluid portion of the old and new CG particle + for (int ispecies = 0; ispecies < nspecies; ispecies++) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + nTotal[id] += dvector(ispecies,id); + nTotalold[id] += dvector(ispecies+nspecies,id); + } + + const int iparam = d_mol2param[ispecies]; + + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + nMoleculesOFAold[id] += dvector(ispecies+nspecies,id); + nMoleculesOFA[id] += dvector(ispecies,id); + } + } + } + + // Make a reduction. + #pragma omp simd reduction(+:errorFlag1) + for (int id = idx_begin; id < idx_end; ++id) + { + if ( nTotal[id] < MY_EPSILON || nTotalold[id] < MY_EPSILON ) + errorFlag1 = 1; + + // Compute the mole fraction of molecules within the fluid portion of the particle (One Fluid Approximation) + fractionOFAold[id] = nMoleculesOFAold[id] / nTotalold[id]; + fractionOFA[id] = nMoleculesOFA[id] / nTotal[id]; + } + + for (int ispecies = 0; ispecies < nspecies; ispecies++) { + const int iparam = d_mol2param[ispecies]; + if (iparam < 0 || d_params[iparam].potentialType != exp6PotentialType ) continue; + + // If Site1 matches a pure species, then grab the parameters + if (isite1 == d_params[iparam].ispecies) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm1_old[id] = d_params[iparam].rm; + rm1[id] = d_params[iparam].rm; + epsilon1_old[id] = d_params[iparam].epsilon; + epsilon1[id] = d_params[iparam].epsilon; + alpha1_old[id] = d_params[iparam].alpha; + alpha1[id] = d_params[iparam].alpha; + + // Compute the mole fraction of Site1 + nMoleculesOld1[id] = dvector(ispecies+nspecies,id); + nMolecules1[id] = dvector(ispecies,id); + fractionOld1[id] = nMoleculesOld1[id]/nTotalold[id]; + fraction1[id] = nMolecules1[id]/nTotal[id]; + } + } + + // If Site2 matches a pure species, then grab the parameters + if (isite2 == d_params[iparam].ispecies) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm2_old[id] = d_params[iparam].rm; + rm2[id] = d_params[iparam].rm; + epsilon2_old[id] = d_params[iparam].epsilon; + epsilon2[id] = d_params[iparam].epsilon; + alpha2_old[id] = d_params[iparam].alpha; + alpha2[id] = d_params[iparam].alpha; + + // Compute the mole fraction of Site2 + nMoleculesOld2[id] = dvector(ispecies+nspecies,id); + nMolecules2[id] = dvector(ispecies,id); + fractionOld2[id] = nMoleculesOld2[id]/nTotalold[id]; + fraction2[id] = nMolecules2[id]/nTotal[id]; + } + } + + // If Site1 or Site2 matches is a fluid, then compute the paramters + if (isOneFluidApprox(isite1) || isOneFluidApprox(isite2)) { + if (isite1 == d_params[iparam].ispecies || isite2 == d_params[iparam].ispecies) continue; + + const double rmi = d_params[iparam].rm; + const double epsiloni = d_params[iparam].epsilon; + const double alphai = d_params[iparam].alpha; + + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + if(nMoleculesOFA[id] 0.0){ + rm3_old[id] += xMolei_old[id]*xMolej_old*rm3ij; + epsilon_old[id] += xMolei_old[id]*xMolej_old*rm3ij*epsilonij; + alpha_old[id] += xMolei_old[id]*xMolej_old*rm3ij*epsilonij*alphaij; + } + if(fractionOFA[id] > 0.0){ + rm3[id] += xMolei[id]*xMolej*rm3ij; + epsilon[id] += xMolei[id]*xMolej*rm3ij*epsilonij; + alpha[id] += xMolei[id]*xMolej*rm3ij*epsilonij*alphaij; + } + } + } + } + } + + if (isOneFluidApprox(isite1)) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm1[id] = cbrt(rm3[id]); + if(rm1[id] < MY_EPSILON) { + rm1[id] = 0.0; + epsilon1[id] = 0.0; + alpha1[id] = 0.0; + } else { + epsilon1[id] = epsilon[id] / rm3[id]; + alpha1[id] = alpha[id] / epsilon1[id] / rm3[id]; + } + nMolecules1[id] = 1.0-(nTotal[id]-nMoleculesOFA[id]); + fraction1[id] = fractionOFA[id]; + + rm1_old[id] = cbrt(rm3_old[id]); + if(rm1_old[id] < MY_EPSILON) { + rm1_old[id] = 0.0; + epsilon1_old[id] = 0.0; + alpha1_old[id] = 0.0; + } else { + epsilon1_old[id] = epsilon_old[id] / rm3_old[id]; + alpha1_old[id] = alpha_old[id] / epsilon1_old[id] / rm3_old[id]; + } + nMoleculesOld1[id] = 1.0-(nTotalold[id]-nMoleculesOFAold[id]); + fractionOld1[id] = fractionOFAold[id]; + } + + if(scalingFlag == EXPONENT) { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + exponentScaling(nMoleculesOFA[id],epsilon1[id],rm1[id]); + exponentScaling(nMoleculesOFAold[id],epsilon1_old[id],rm1_old[id]); + } + } + else if(scalingFlag == POLYNOMIAL){ + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + polynomialScaling(nMoleculesOFA[id],alpha1[id],epsilon1[id],rm1[id]); + polynomialScaling(nMoleculesOFAold[id],alpha1_old[id],epsilon1_old[id],rm1_old[id]); + } + } + } + + if (isOneFluidApprox(isite2)) + { + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + rm2[id] = cbrt(rm3[id]); + if(rm2[id] < MY_EPSILON) { + rm2[id] = 0.0; + epsilon2[id] = 0.0; + alpha2[id] = 0.0; + } else { + epsilon2[id] = epsilon[id] / rm3[id]; + alpha2[id] = alpha[id] / epsilon2[id] / rm3[id]; + } + nMolecules2[id] = 1.0-(nTotal[id]-nMoleculesOFA[id]); + fraction2[id] = fractionOFA[id]; + + rm2_old[id] = cbrt(rm3_old[id]); + if(rm2_old[id] < MY_EPSILON) { + rm2_old[id] = 0.0; + epsilon2_old[id] = 0.0; + alpha2_old[id] = 0.0; + } else { + epsilon2_old[id] = epsilon_old[id] / rm3_old[id]; + alpha2_old[id] = alpha_old[id] / epsilon2_old[id] / rm3_old[id]; + } + nMoleculesOld2[id] = 1.0-(nTotalold[id]-nMoleculesOFAold[id]); + fractionOld2[id] = fractionOFAold[id]; + } + + if(scalingFlag == EXPONENT){ + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + exponentScaling(nMoleculesOFA[id],epsilon2[id],rm2[id]); + exponentScaling(nMoleculesOFAold[id],epsilon2_old[id],rm2_old[id]); + } + } + else if(scalingFlag == POLYNOMIAL){ + #pragma ivdep + for (int id = idx_begin; id < idx_end; ++id) + { + polynomialScaling(nMoleculesOFA[id],alpha2[id],epsilon2[id],rm2[id]); + polynomialScaling(nMoleculesOFAold[id],alpha2_old[id],epsilon2_old[id],rm2_old[id]); + } + } + } + + // Check that no fractions are less than zero + #pragma omp simd reduction(+:errorFlag2) + for (int id = idx_begin; id < idx_end; ++id) + { + if(fraction1[id] < 0.0 || nMolecules1[id] < 0.0){ + if(fraction1[id] < -MY_EPSILON || nMolecules1[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMolecules1[id] = 0.0; + fraction1[id] = 0.0; + } + if(fraction2[id] < 0.0 || nMolecules2[id] < 0.0){ + if(fraction2[id] < -MY_EPSILON || nMolecules2[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMolecules2[id] = 0.0; + fraction2[id] = 0.0; + } + if(fractionOld1[id] < 0.0 || nMoleculesOld1[id] < 0.0){ + if(fractionOld1[id] < -MY_EPSILON || nMoleculesOld1[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMoleculesOld1[id] = 0.0; + fractionOld1[id] = 0.0; + } + if(fractionOld2[id] < 0.0 || nMoleculesOld2[id] < 0.0){ + if(fractionOld2[id] < -MY_EPSILON || nMoleculesOld2[id] < -MY_EPSILON){ + errorFlag2 = 2; + } + nMoleculesOld2[id] = 0.0; + fractionOld2[id] = 0.0; + } + + if(fractionalWeighting){ + mixWtSite1old[id] = fractionOld1[id]; + mixWtSite1[id] = fraction1[id]; + mixWtSite2old[id] = fractionOld2[id]; + mixWtSite2[id] = fraction2[id]; + } else { + mixWtSite1old[id] = nMoleculesOld1[id]; + mixWtSite1[id] = nMolecules1[id]; + mixWtSite2old[id] = nMoleculesOld2[id]; + mixWtSite2[id] = nMolecules2[id]; + } + } + + } // end parallel region + + if (errorFlag1 > 0) + errorFlag = 1; + + if (errorFlag2 > 0) + errorFlag = 2; +} + /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 488c9d0039..55b29f559b 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -133,6 +133,9 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const; + template + void getMixingWeightsVect(const int, int, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &) const; + KOKKOS_INLINE_FUNCTION void exponentScaling(double, double &, double &) const; From ec192a95cb1465184f29f9f6bae06da9815411dc Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Thu, 16 Mar 2017 22:28:19 -0400 Subject: [PATCH 208/439] Cleaned up the non-kokkos part of KOKKOS/pair_exp6_rx_kokkos.cpp --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 78 +++++++----------------------- 1 file changed, 17 insertions(+), 61 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index df663c9df9..d1481e6a44 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -187,42 +187,26 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { const int np_total = nlocal + atom->nghost; - PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); - PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); - PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); + PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); + PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); + PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); - PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); - PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); - PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); + PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); + PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); + PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); - PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); - PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); - PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); + PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); + PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); + PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); - PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); - PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); - PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); + PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); + PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); + PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - //Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); - - //typename AT::t_float_1d epsilon1 ("epsilon1" ,np_total); - //typename AT::t_float_1d alpha1 ("alpha1" ,np_total); - //typename AT::t_float_1d rm1 ("rm1" ,np_total); - //typename AT::t_float_1d mixWtSite1 ("mixWtSite1" ,np_total); - //typename AT::t_float_1d epsilon2 ("epsilon2" ,np_total); - //typename AT::t_float_1d alpha2 ("alpha2" ,np_total); - //typename AT::t_float_1d rm2 ("rm2" ,np_total); - //typename AT::t_float_1d mixWtSite2 ("mixWtSite2" ,np_total); - //typename AT::t_float_1d epsilonOld1 ("epsilonOld1" ,np_total); - //typename AT::t_float_1d alphaOld1 ("alphaOld1" ,np_total); - //typename AT::t_float_1d rmOld1 ("rmOld1" ,np_total); - //typename AT::t_float_1d mixWtSite1old("mixWtSite1old",np_total); - //typename AT::t_float_1d epsilonOld2 ("epsilonOld2" ,np_total); - //typename AT::t_float_1d alphaOld2 ("alphaOld2" ,np_total); - //typename AT::t_float_1d rmOld2 ("rmOld2" ,np_total); - //typename AT::t_float_1d mixWtSite2old("mixWtSite2old",np_total); - +#ifdef KOKKOS_HAVE_CUDA + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); +#else int errorFlag = 0; getMixingWeightsVect (np_total, errorFlag, PairExp6ParamData.epsilon1, PairExp6ParamData.alpha1, @@ -244,35 +228,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) error->all(FLERR,"The number of molecules in CG particle is less than 10*DBL_EPSILON."); else if (errorFlag == 2) error->all(FLERR,"Computed fraction less than -10*DBL_EPSILON"); - - //#define _test_var(var) { \ - // double ref2 = 0, err2 = 0; \ - // for (int id = 0; id < np_total; ++id) \ - // { \ - // double ref = PairExp6ParamData. var [id]; \ - // double diff = ref - var[id]; \ - // ref2 += ref*ref; \ - // err2 += diff*diff; \ - // } \ - // if (ref2 < 1e-20) ref2 = 1.0; \ - // if (sqrt(err2)/sqrt(ref2) > 1e-12) \ - // printf("%s: %e %e %e\n", # var, sqrt(ref2), sqrt(err2), sqrt(err2)/sqrt(ref2)); \ - //} - //_test_var( epsilon1); - //_test_var( alpha1); - //_test_var( rm1); - //_test_var( epsilon2); - //_test_var( alpha2); - //_test_var( rm2); - //_test_var( mixWtSite2); - //_test_var( epsilonOld1); - //_test_var( alphaOld1); - //_test_var( rmOld1); - //_test_var( mixWtSite1old); - //_test_var( epsilonOld2); - //_test_var( alphaOld2); - //_test_var( rmOld2); - //_test_var( mixWtSite2old); +#endif } TimerType t_mix_stop = getTimeStamp(); @@ -349,7 +305,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) copymode = 0; TimerType t_stop = getTimeStamp(); - printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); + //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template From 64fdb1f528bcaacc8c6a7ad1ea1b4824533af838 Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Fri, 17 Mar 2017 15:52:40 -0400 Subject: [PATCH 209/439] Kokkos/pair_exp6_rx_kokkos optimized for SIMD on the inner j-loop. --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 518 ++++++++++++++++++++++++++++- src/KOKKOS/pair_exp6_rx_kokkos.h | 4 + 2 files changed, 521 insertions(+), 1 deletion(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 64a91c9e65..85d919091f 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -349,7 +349,7 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) copymode = 0; TimerType t_stop = getTimeStamp(); - //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); + printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template @@ -378,6 +378,14 @@ template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { + { + if (isite1 == isite2) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); + return; + } + // These arrays are atomic for Half/Thread neighbor style Kokkos::View::value> > a_f = f; Kokkos::View::value> > a_uCG = uCG; @@ -734,6 +742,14 @@ template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { + { + if (isite1 == isite2) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); + return; + } + int tid = 0; #ifndef KOKKOS_HAVE_CUDA tid = DeviceType::hardware_thread_id(); @@ -1075,6 +1091,506 @@ void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics + KOKKOS_INLINE_FUNCTION +double __powint(const double& x, const int) +{ + static_assert(n == 12, "__powint<> only supports specific integer powers."); + + if (n == 12) + { + // Do x^12 here ... x^12 = (x^3)^4 + double x3 = x*x*x; + return x3*x3*x3*x3; + } +} + +template + template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& ev) const +{ + // These arrays are atomic for Half/Thread neighbor style + Kokkos::View::value> > a_f = f; + Kokkos::View::value> > a_uCG = uCG; + Kokkos::View::value> > a_uCGnew = uCGnew; + + int tid = 0; +#ifndef KOKKOS_HAVE_CUDA + tid = DeviceType::hardware_thread_id(); +#endif + + const int nRep = 12; + const double shift = 1.05; + + const int i = d_ilist[ii]; + const double xtmp = x(i,0); + const double ytmp = x(i,1); + const double ztmp = x(i,2); + const int itype = type[i]; + const int jnum = d_numneigh[i]; + + double fx_i = 0.0; + double fy_i = 0.0; + double fz_i = 0.0; + double uCG_i = 0.0; + double uCGnew_i = 0.0; + + // Constant values for this atom. + const double epsilon1_i = PairExp6ParamData.epsilon1[i]; + const double alpha1_i = PairExp6ParamData.alpha1[i]; + const double rm1_i = PairExp6ParamData.rm1[i]; + const double mixWtSite1_i = PairExp6ParamData.mixWtSite1[i]; + const double epsilon2_i = PairExp6ParamData.epsilon2[i]; + const double alpha2_i = PairExp6ParamData.alpha2[i]; + const double rm2_i = PairExp6ParamData.rm2[i]; + const double mixWtSite2_i = PairExp6ParamData.mixWtSite2[i]; + const double epsilonOld1_i = PairExp6ParamData.epsilonOld1[i]; + const double alphaOld1_i = PairExp6ParamData.alphaOld1[i]; + const double rmOld1_i = PairExp6ParamData.rmOld1[i]; + const double mixWtSite1old_i = PairExp6ParamData.mixWtSite1old[i]; + const double epsilonOld2_i = PairExp6ParamData.epsilonOld2[i]; + const double alphaOld2_i = PairExp6ParamData.alphaOld2[i]; + const double rmOld2_i = PairExp6ParamData.rmOld2[i]; + const double mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; + + // Do error testing locally. + bool hasError = false; + + // Process this many neighbors concurrently -- if possible. + const int batchSize = 8; + + int neigh_j[batchSize]; + double evdwlOld_j[batchSize]; + double uCGnew_j[batchSize]; + double fpair_j[batchSize]; + double delx_j[batchSize]; + double dely_j[batchSize]; + double delz_j[batchSize]; + double cutsq_j[batchSize]; + //double j_epsilon1[batchSize] ; + //double j_alpha1[batchSize] ; + //double j_rm1[batchSize] ; + //double j_mixWtSite1[batchSize] ; + //double j_epsilon2[batchSize] ; + //double j_alpha2[batchSize] ; + //double j_rm2[batchSize] ; + //double j_mixWtSite2[batchSize] ; + //double j_epsilonOld1[batchSize] ; + //double j_alphaOld1[batchSize] ; + //double j_rmOld1[batchSize] ; + //double j_mixWtSite1old[batchSize] ; + //double j_epsilonOld2[batchSize] ; + //double j_alphaOld2[batchSize] ; + //double j_rmOld2[batchSize] ; + //double j_mixWtSite2old[batchSize] ; + + for (int jptr = 0; jptr < jnum; ) + { + // The core computation here is very expensive so let's only bother with + // those that pass rsq < cutsq. + + for (int j = 0; j < batchSize; ++j) + { + evdwlOld_j[j] = 0.0; + uCGnew_j[j] = 0.0; + fpair_j[j] = 0.0; + //delx_j[j] = 0.0; + //dely_j[j] = 0.0; + //delz_j[j] = 0.0; + //cutsq_j[j] = 0.0; + } + + int niters = 0; + + for (; (jptr < jnum) && (niters < batchSize); ++jptr) + { + const int j = d_neighbors(i,jptr) & NEIGHMASK; + + const double delx = xtmp - x(j,0); + const double dely = ytmp - x(j,1); + const double delz = ztmp - x(j,2); + + const double rsq = delx*delx + dely*dely + delz*delz; + const int jtype = type[j]; + + if (rsq < d_cutsq(itype,jtype)) + { + delx_j [niters] = delx; + dely_j [niters] = dely; + delz_j [niters] = delz; + cutsq_j[niters] = d_cutsq(itype,jtype); + + neigh_j[niters] = d_neighbors(i,jptr); + + //j_epsilon1[niters] = PairExp6ParamData.epsilon1[j]; + //j_alpha1[niters] = PairExp6ParamData.alpha1[j]; + //j_rm1[niters] = PairExp6ParamData.rm1[j]; + //j_mixWtSite1[niters] = PairExp6ParamData.mixWtSite1[j]; + //j_epsilon2[niters] = PairExp6ParamData.epsilon2[j]; + //j_alpha2[niters] = PairExp6ParamData.alpha2[j]; + //j_rm2[niters] = PairExp6ParamData.rm2[j]; + //j_mixWtSite2[niters] = PairExp6ParamData.mixWtSite2[j]; + //j_epsilonOld1[niters] = PairExp6ParamData.epsilonOld1[j]; + //j_alphaOld1[niters] = PairExp6ParamData.alphaOld1[j]; + //j_rmOld1[niters] = PairExp6ParamData.rmOld1[j]; + //j_mixWtSite1old[niters] = PairExp6ParamData.mixWtSite1old[j]; + //j_epsilonOld2[niters] = PairExp6ParamData.epsilonOld2[j]; + //j_alphaOld2[niters] = PairExp6ParamData.alphaOld2[j]; + //j_rmOld2[niters] = PairExp6ParamData.rmOld2[j]; + //j_mixWtSite2old[niters] = PairExp6ParamData.mixWtSite2old[j]; + + ++niters; + } + } + + // reduction here. + #pragma simd reduction(+: fx_i, fy_i, fz_i, uCG_i, uCGnew_i) reduction(|: hasError) + for (int jlane = 0; jlane < niters; jlane++) + { + int j = neigh_j[jlane]; + const double factor_lj = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + const double delx = delx_j[jlane]; + const double dely = dely_j[jlane]; + const double delz = delz_j[jlane]; + + const double rsq = delx*delx + dely*dely + delz*delz; + // const int jtype = type[j]; + + // if (rsq < d_cutsq(itype,jtype)) // optimize + { + const double r2inv = 1.0/rsq; + const double r6inv = r2inv*r2inv*r2inv; + + const double r = sqrt(rsq); + const double rCut2inv = 1.0/ cutsq_j[jlane]; + const double rCut6inv = rCut2inv*rCut2inv*rCut2inv; + const double rCut = sqrt( cutsq_j[jlane] ); + const double rCutInv = 1.0/rCut; + + // + // A. Compute the exp-6 potential + // + + // A1. Get alpha, epsilon and rm for particle j + + const double epsilon1_j = PairExp6ParamData.epsilon1[j]; + const double alpha1_j = PairExp6ParamData.alpha1[j]; + const double rm1_j = PairExp6ParamData.rm1[j]; + const double mixWtSite1_j = PairExp6ParamData.mixWtSite1[j]; + const double epsilon2_j = PairExp6ParamData.epsilon2[j]; + const double alpha2_j = PairExp6ParamData.alpha2[j]; + const double rm2_j = PairExp6ParamData.rm2[j]; + const double mixWtSite2_j = PairExp6ParamData.mixWtSite2[j]; + const double epsilonOld1_j = PairExp6ParamData.epsilonOld1[j]; + const double alphaOld1_j = PairExp6ParamData.alphaOld1[j]; + const double rmOld1_j = PairExp6ParamData.rmOld1[j]; + const double mixWtSite1old_j = PairExp6ParamData.mixWtSite1old[j]; + const double epsilonOld2_j = PairExp6ParamData.epsilonOld2[j]; + const double alphaOld2_j = PairExp6ParamData.alphaOld2[j]; + const double rmOld2_j = PairExp6ParamData.rmOld2[j]; + const double mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; + //const double epsilon1_j = j_epsilon1[jlane]; + //const double alpha1_j = j_alpha1[jlane]; + //const double rm1_j = j_rm1[jlane]; + //const double mixWtSite1_j = j_mixWtSite1[jlane]; + //const double epsilon2_j = j_epsilon2[jlane]; + //const double alpha2_j = j_alpha2[jlane]; + //const double rm2_j = j_rm2[jlane]; + //const double mixWtSite2_j = j_mixWtSite2[jlane]; + //const double epsilonOld1_j = j_epsilonOld1[jlane]; + //const double alphaOld1_j = j_alphaOld1[jlane]; + //const double rmOld1_j = j_rmOld1[jlane]; + //const double mixWtSite1old_j = j_mixWtSite1old[jlane]; + //const double epsilonOld2_j = j_epsilonOld2[jlane]; + //const double alphaOld2_j = j_alphaOld2[jlane]; + //const double rmOld2_j = j_rmOld2[jlane]; + //const double mixWtSite2old_j = j_mixWtSite2old[jlane]; + + // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair + const double alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); + const double rmOld12_ij = 0.5*(rmOld1_i + rmOld2_j); + const double epsilonOld12_ij = sqrt(epsilonOld1_i*epsilonOld2_j); + const double alphaOld21_ij = sqrt(alphaOld2_i*alphaOld1_j); + const double rmOld21_ij = 0.5*(rmOld2_i + rmOld1_j); + const double epsilonOld21_ij = sqrt(epsilonOld2_i*epsilonOld1_j); + + const double alpha12_ij = sqrt(alpha1_i*alpha2_j); + const double rm12_ij = 0.5*(rm1_i + rm2_j); + const double epsilon12_ij = sqrt(epsilon1_i*epsilon2_j); + const double alpha21_ij = sqrt(alpha2_i*alpha1_j); + const double rm21_ij = 0.5*(rm2_i + rm1_j); + const double epsilon21_ij = sqrt(epsilon2_i*epsilon1_j); + + double evdwlOldEXP6_12 = 0.0; + double evdwlOldEXP6_21 = 0.0; + double evdwlEXP6_12 = 0.0; + double evdwlEXP6_21 = 0.0; + double fpairOldEXP6_12 = 0.0; + double fpairOldEXP6_21 = 0.0; + + if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0) + { + hasError |= (alphaOld21_ij == 6.0 || alphaOld12_ij == 6.0); + + // A3. Compute some convenient quantities for evaluating the force + double rminv = 1.0/rmOld12_ij; + double buck1 = epsilonOld12_ij / (alphaOld12_ij - 6.0); + double rexp = expValue(alphaOld12_ij*(1.0-r*rminv)); + double rm2ij = rmOld12_ij*rmOld12_ij; + double rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + double rCutExp = expValue(alphaOld12_ij*(1.0-rCut*rminv)); + double buck2 = 6.0*alphaOld12_ij; + double urc = buck1*(6.0*rCutExp - alphaOld12_ij*rm6ij*rCut6inv); + double durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + double rin1 = shift*rmOld12_ij*func_rin(alphaOld12_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alphaOld12_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alphaOld12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + const double forceExp6 = double(nRep)*aRep/__powint<12>(r,nRep); + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + const double forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_12 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_12 = buck1*(6.0*rexp - alphaOld12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + // A3. Compute some convenient quantities for evaluating the force + rminv = 1.0/rmOld21_ij; + buck1 = epsilonOld21_ij / (alphaOld21_ij - 6.0); + buck2 = 6.0*alphaOld21_ij; + rexp = expValue(alphaOld21_ij*(1.0-r*rminv)); + rm2ij = rmOld21_ij*rmOld21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alphaOld21_ij*(1.0-rCut*rminv)); + buck2 = 6.0*alphaOld21_ij; + urc = buck1*(6.0*rCutExp - alphaOld21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp* rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rmOld21_ij*func_rin(alphaOld21_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alphaOld21_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alphaOld21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + const double forceExp6 = double(nRep)*aRep/__powint<12>(r,nRep); + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + const double forceExp6 = buck1*buck2*(r*rexp*rminv - rm6ij*r6inv) + r*durc; + fpairOldEXP6_21 = factor_lj*forceExp6*r2inv; + + evdwlOldEXP6_21 = buck1*(6.0*rexp - alphaOld21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + double evdwlOld; + if (Site1EqSite2) + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12; + else + evdwlOld = sqrt(mixWtSite1old_i*mixWtSite2old_j)*evdwlOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*evdwlOldEXP6_21; + + evdwlOld *= factor_lj; + + uCG_i += 0.5*evdwlOld; + + evdwlOld_j[jlane] = evdwlOld; + } + + if(rm12_ij!=0.0 && rm21_ij!=0.0) + { + hasError |= (alpha21_ij == 6.0 || alpha12_ij == 6.0); + + // A3. Compute some convenient quantities for evaluating the force + double rminv = 1.0/rm12_ij; + double buck1 = epsilon12_ij / (alpha12_ij - 6.0); + double buck2 = 6.0*alpha12_ij; + double rexp = expValue(alpha12_ij*(1.0-r*rminv)); + double rm2ij = rm12_ij*rm12_ij; + double rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + double rCutExp = expValue(alpha12_ij*(1.0-rCut*rminv)); + double urc = buck1*(6.0*rCutExp - alpha12_ij*rm6ij*rCut6inv); + double durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + double rin1 = shift*rm12_ij*func_rin(alpha12_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alpha12_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alpha12_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + evdwlEXP6_12 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + evdwlEXP6_12 = buck1*(6.0*rexp - alpha12_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + + rminv = 1.0/rm21_ij; + buck1 = epsilon21_ij / (alpha21_ij - 6.0); + buck2 = 6.0*alpha21_ij; + rexp = expValue(alpha21_ij*(1.0-r*rminv)); + rm2ij = rm21_ij*rm21_ij; + rm6ij = rm2ij*rm2ij*rm2ij; + + // Compute the shifted potential + rCutExp = expValue(alpha21_ij*(1.0-rCut*rminv)); + urc = buck1*(6.0*rCutExp - alpha21_ij*rm6ij*rCut6inv); + durc = -buck1*buck2*(rCutExp*rminv - rCutInv*rm6ij*rCut6inv); + rin1 = shift*rm21_ij*func_rin(alpha21_ij); + + if(r < rin1){ + const double rin6 = rin1*rin1*rin1*rin1*rin1*rin1; + const double rin6inv = 1.0/rin6; + + const double rin1exp = expValue(alpha21_ij*(1.0-rin1*rminv)); + + const double uin1 = buck1*(6.0*rin1exp - alpha21_ij*rm6ij*rin6inv) - urc - durc*(rin1-rCut); + + const double win1 = buck1*buck2*(rin1*rin1exp*rminv - rm6ij*rin6inv) + rin1*durc; + + const double aRep = win1*__powint<12>(rin1,nRep)/nRep; + + const double uin1rep = aRep/__powint<12>(rin1,nRep); + + evdwlEXP6_21 = uin1 - uin1rep + aRep/__powint<12>(r,nRep); + } else { + evdwlEXP6_21 = buck1*(6.0*rexp - alpha21_ij*rm6ij*r6inv) - urc - durc*(r-rCut); + } + } + + // + // Apply Mixing Rule to get the overall force for the CG pair + // + double fpair; + if (Site1EqSite2) + fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12; + else + fpair = sqrt(mixWtSite1old_i*mixWtSite2old_j)*fpairOldEXP6_12 + sqrt(mixWtSite2old_i*mixWtSite1old_j)*fpairOldEXP6_21; + + double evdwl; + if (Site1EqSite2) + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12; + else + evdwl = sqrt(mixWtSite1_i*mixWtSite2_j)*evdwlEXP6_12 + sqrt(mixWtSite2_i*mixWtSite1_j)*evdwlEXP6_21; + + evdwl *= factor_lj; + + fpair_j[jlane] = fpair; + + fx_i += delx*fpair; + fy_i += dely*fpair; + fz_i += delz*fpair; + + uCGnew_i += 0.5*evdwl; + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)) + uCGnew_j[jlane] = 0.5*evdwl; + + } // if rsq < cutsq + + } // end jlane loop. + + for (int jlane = 0; jlane < niters; jlane++) + { + const int j = neigh_j[jlane] & NEIGHMASK; + + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + if (UseAtomics) + a_uCG(j) += 0.5*evdwlOld_j[jlane]; + else + t_uCG(tid,j) += 0.5*evdwlOld_j[jlane]; + + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) + if (UseAtomics) + a_uCGnew(j) += uCGnew_j[jlane]; + else + t_uCGnew(tid,j) += uCGnew_j[jlane]; + + if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) { + if (UseAtomics) + { + a_f(j,0) -= delx_j[jlane]*fpair_j[jlane]; + a_f(j,1) -= dely_j[jlane]*fpair_j[jlane]; + a_f(j,2) -= delz_j[jlane]*fpair_j[jlane]; + } + else + { + t_f(tid,j,0) -= delx_j[jlane]*fpair_j[jlane]; + t_f(tid,j,1) -= dely_j[jlane]*fpair_j[jlane]; + t_f(tid,j,2) -= delz_j[jlane]*fpair_j[jlane]; + } + } + + double evdwl = evdwlOld_j[jlane]; + if (EVFLAG) + ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR||(jtemplate ev_tally(ev,i,j,evdwl,fpair_j[jlane],delx_j[jlane],dely_j[jlane],delz_j[jlane]); + } + } + + if (hasError) + k_error_flag.d_view() = 1; + + if (UseAtomics) + { + a_f(i,0) += fx_i; + a_f(i,1) += fy_i; + a_f(i,2) += fz_i; + a_uCG(i) += uCG_i; + a_uCGnew(i) += uCGnew_i; + } + else + { + t_f(tid,i,0) += fx_i; + t_f(tid,i,1) += fy_i; + t_f(tid,i,2) += fz_i; + t_uCG(tid,i) += uCG_i; + t_uCGnew(tid,i) += uCGnew_i; + } +} + template template KOKKOS_INLINE_FUNCTION diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index ebbc26ea20..6899e5ff62 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -91,6 +91,10 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxComputeNoAtomics, const int&, EV_FLOAT&) const; + template + KOKKOS_INLINE_FUNCTION + void vectorized_operator(const int&, EV_FLOAT&) const; + template KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxComputeNoAtomics, const int&) const; From 75670244bb5d30c407e8fc3635f06cf9b08ba817 Mon Sep 17 00:00:00 2001 From: "Christopher P. Stone" Date: Fri, 17 Mar 2017 17:02:47 -0400 Subject: [PATCH 210/439] Added ONE-TYPE template capability to vectorized_operator and cleaned up timers. --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 98 +++++++++++------------------- src/KOKKOS/pair_exp6_rx_kokkos.h | 2 +- 2 files changed, 37 insertions(+), 63 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 85d919091f..5c74cba8c7 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -348,8 +348,8 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) copymode = 0; - TimerType t_stop = getTimeStamp(); - printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); + //TimerType t_stop = getTimeStamp(); + //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } template @@ -379,10 +379,17 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { { + const bool one_type = (atom->ntypes == 1); if (isite1 == isite2) - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); else - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); return; } @@ -743,10 +750,17 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { { + const bool one_type = (atom->ntypes == 1); if (isite1 == isite2) - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); else - this->vectorized_operator(ii, ev); + if (one_type) + this->vectorized_operator(ii, ev); + else + this->vectorized_operator(ii, ev); return; } @@ -1109,7 +1123,7 @@ double __powint(const double& x, const int) } template - template + template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& ev) const { @@ -1157,6 +1171,12 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double rmOld2_i = PairExp6ParamData.rmOld2[i]; const double mixWtSite2old_i = PairExp6ParamData.mixWtSite2old[i]; + const double cutsq_type11 = d_cutsq(1,1); + const double rCut2inv_type11 = 1.0/ cutsq_type11; + const double rCut6inv_type11 = rCut2inv_type11*rCut2inv_type11*rCut2inv_type11; + const double rCut_type11 = sqrt( cutsq_type11 ); + const double rCutInv_type11 = 1.0/rCut_type11; + // Do error testing locally. bool hasError = false; @@ -1171,22 +1191,6 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& double dely_j[batchSize]; double delz_j[batchSize]; double cutsq_j[batchSize]; - //double j_epsilon1[batchSize] ; - //double j_alpha1[batchSize] ; - //double j_rm1[batchSize] ; - //double j_mixWtSite1[batchSize] ; - //double j_epsilon2[batchSize] ; - //double j_alpha2[batchSize] ; - //double j_rm2[batchSize] ; - //double j_mixWtSite2[batchSize] ; - //double j_epsilonOld1[batchSize] ; - //double j_alphaOld1[batchSize] ; - //double j_rmOld1[batchSize] ; - //double j_mixWtSite1old[batchSize] ; - //double j_epsilonOld2[batchSize] ; - //double j_alphaOld2[batchSize] ; - //double j_rmOld2[batchSize] ; - //double j_mixWtSite2old[batchSize] ; for (int jptr = 0; jptr < jnum; ) { @@ -1217,32 +1221,18 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double rsq = delx*delx + dely*dely + delz*delz; const int jtype = type[j]; - if (rsq < d_cutsq(itype,jtype)) + const double cutsq_ij = (OneType) ? cutsq_type11 : d_cutsq(itype,jtype); + + if (rsq < cutsq_ij) { delx_j [niters] = delx; dely_j [niters] = dely; delz_j [niters] = delz; - cutsq_j[niters] = d_cutsq(itype,jtype); + if (OneType == false) + cutsq_j[niters] = cutsq_ij; neigh_j[niters] = d_neighbors(i,jptr); - //j_epsilon1[niters] = PairExp6ParamData.epsilon1[j]; - //j_alpha1[niters] = PairExp6ParamData.alpha1[j]; - //j_rm1[niters] = PairExp6ParamData.rm1[j]; - //j_mixWtSite1[niters] = PairExp6ParamData.mixWtSite1[j]; - //j_epsilon2[niters] = PairExp6ParamData.epsilon2[j]; - //j_alpha2[niters] = PairExp6ParamData.alpha2[j]; - //j_rm2[niters] = PairExp6ParamData.rm2[j]; - //j_mixWtSite2[niters] = PairExp6ParamData.mixWtSite2[j]; - //j_epsilonOld1[niters] = PairExp6ParamData.epsilonOld1[j]; - //j_alphaOld1[niters] = PairExp6ParamData.alphaOld1[j]; - //j_rmOld1[niters] = PairExp6ParamData.rmOld1[j]; - //j_mixWtSite1old[niters] = PairExp6ParamData.mixWtSite1old[j]; - //j_epsilonOld2[niters] = PairExp6ParamData.epsilonOld2[j]; - //j_alphaOld2[niters] = PairExp6ParamData.alphaOld2[j]; - //j_rmOld2[niters] = PairExp6ParamData.rmOld2[j]; - //j_mixWtSite2old[niters] = PairExp6ParamData.mixWtSite2old[j]; - ++niters; } } @@ -1268,10 +1258,10 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double r6inv = r2inv*r2inv*r2inv; const double r = sqrt(rsq); - const double rCut2inv = 1.0/ cutsq_j[jlane]; - const double rCut6inv = rCut2inv*rCut2inv*rCut2inv; - const double rCut = sqrt( cutsq_j[jlane] ); - const double rCutInv = 1.0/rCut; + const double rCut2inv = (OneType) ? rCut2inv_type11 : (1.0/ cutsq_j[jlane]); + const double rCut6inv = (OneType) ? rCut6inv_type11 : (rCut2inv*rCut2inv*rCut2inv); + const double rCut = (OneType) ? rCut_type11 : (sqrt( cutsq_j[jlane] )); + const double rCutInv = (OneType) ? rCutInv_type11 : (1.0/rCut); // // A. Compute the exp-6 potential @@ -1295,22 +1285,6 @@ void PairExp6rxKokkos::vectorized_operator(const int &ii, EV_FLOAT& const double alphaOld2_j = PairExp6ParamData.alphaOld2[j]; const double rmOld2_j = PairExp6ParamData.rmOld2[j]; const double mixWtSite2old_j = PairExp6ParamData.mixWtSite2old[j]; - //const double epsilon1_j = j_epsilon1[jlane]; - //const double alpha1_j = j_alpha1[jlane]; - //const double rm1_j = j_rm1[jlane]; - //const double mixWtSite1_j = j_mixWtSite1[jlane]; - //const double epsilon2_j = j_epsilon2[jlane]; - //const double alpha2_j = j_alpha2[jlane]; - //const double rm2_j = j_rm2[jlane]; - //const double mixWtSite2_j = j_mixWtSite2[jlane]; - //const double epsilonOld1_j = j_epsilonOld1[jlane]; - //const double alphaOld1_j = j_alphaOld1[jlane]; - //const double rmOld1_j = j_rmOld1[jlane]; - //const double mixWtSite1old_j = j_mixWtSite1old[jlane]; - //const double epsilonOld2_j = j_epsilonOld2[jlane]; - //const double alphaOld2_j = j_alphaOld2[jlane]; - //const double rmOld2_j = j_rmOld2[jlane]; - //const double mixWtSite2old_j = j_mixWtSite2old[jlane]; // A2. Apply Lorentz-Berthelot mixing rules for the i-j pair const double alphaOld12_ij = sqrt(alphaOld1_i*alphaOld2_j); diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 6899e5ff62..9f38732c32 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -91,7 +91,7 @@ class PairExp6rxKokkos : public PairExp6rx { KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxComputeNoAtomics, const int&, EV_FLOAT&) const; - template + template KOKKOS_INLINE_FUNCTION void vectorized_operator(const int&, EV_FLOAT&) const; From 0cd3f0cd63f2305d2408bea36a18302ee11d9326 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Mar 2017 19:11:39 -0400 Subject: [PATCH 211/439] USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved. Only locals have valid special[] arrays, so when finding neighbors of ghosts, we have to swap the arguments to find_special(). --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 21 ++++++++++----------- 1 file changed, 10 insertions(+), 11 deletions(-) diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index ab439d3731..a6479d4c4f 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -250,11 +250,6 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; - if (moltemplate) { - imol = molindex[i]; - iatom = molatom[i]; - tagprev = tag[i] - iatom - 1; - } ibin = coord2bin(x[i],xbin,ybin,zbin); @@ -281,12 +276,16 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) if (rsq <= cutneighsq[itype][jtype]) { if (molecular) { if (!moltemplate) - which = find_special(special[i],nspecial[i],tag[j]); - else if (imol >= 0) - which = find_special(onemols[imol]->special[iatom], - onemols[imol]->nspecial[iatom], - tag[j]-tagprev); - else which = 0; + which = find_special(special[j],nspecial[j],tag[i]); + else { + int jmol = molindex[j]; + if (jmol >= 0) { + int jatom = molatom[j]; + which = find_special(onemols[jmol]->special[jatom], + onemols[jmol]->nspecial[jatom], + tag[i] - (tag[j] - jatom - 1)); + } else which = 0; + } if (which == 0) neighptr[n++] = j; else if (domain->minimum_image_check(delx,dely,delz)) neighptr[n++] = j; From fff43a4604a29de23f23f066027b5f8e41cd33f4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Fri, 17 Mar 2017 19:33:04 -0400 Subject: [PATCH 212/439] USER-DPD Kokkos: bugfix for npair_ssa_kokkos.cpp corresponding to 0cd3f0cd --- src/KOKKOS/npair_ssa_kokkos.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index a9b59bfc96..7b5a569051 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -515,11 +515,11 @@ void NPairSSAKokkosExecute::build_ghosts() if(rsq <= cutneighsq(itype,jtype)) { if (molecular) { if (!moltemplate) - which = find_special(i,j); - /* else if (imol >= 0) */ - /* which = find_special(onemols[imol]->special[iatom], */ - /* onemols[imol]->nspecial[iatom], */ - /* tag[j]-tagprev); */ + which = find_special(j,i); + /* else if (jmol >= 0) */ + /* which = find_special(onemols[jmol]->special[jatom], */ + /* onemols[jmol]->nspecial[jatom], */ + /* tag[i]-jtagprev); */ /* else which = 0; */ if (which == 0){ if(n Date: Sun, 19 Mar 2017 21:12:52 -0400 Subject: [PATCH 213/439] USER-DPD Kokkos: bugfix, add a misisng line of code in pair_exp6_rx_kokkos.cpp --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index abc158d72c..23fb4f59e5 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -917,6 +917,7 @@ void PairExp6rxKokkos::getMixingWeights(int id,double &epsilon1,doub nMoleculesOld2 = dvector(ispecies+nspecies,id); nMolecules2 = dvector(ispecies,id); fractionOld2 = dvector(ispecies+nspecies,id)/nTotalold; + fraction2 = nMolecules2/nTotal; } // If Site1 or Site2 matches is a fluid, then compute the paramters From 3c91f9734dbb97f293718b0c3f5e5d5d98accc38 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Tue, 21 Mar 2017 17:12:09 -0400 Subject: [PATCH 214/439] make RK solver check in fix_rx_kokkos.cpp be as lenient as in fix_rx.cpp NOTE: the (y < -MY_EPSILON) test was too strict, but don't know by how much This needs to be revisited before merging back to LAMMPS master. --- src/KOKKOS/fix_rx_kokkos.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index ac81e5c2a7..d994b2c5d1 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -1389,9 +1389,9 @@ void FixRxKokkos::operator()(Tag_FixRxKokkos_solveSystemsone(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + //error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10"); k_error_flag.d_view() = 2; // This should be an atomic update. } @@ -1599,9 +1599,9 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF // Store the solution back in dvector. for (int ispecies = 0; ispecies < nspecies; ispecies++) { - if (y[ispecies] < -MY_EPSILON) + if (y[ispecies] < -1.0e-10) { - //error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + //error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10"); k_error_flag.d_view() = 2; // This should be an atomic update. } @@ -1639,7 +1639,7 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF k_error_flag.template modify(); k_error_flag.template sync(); if (k_error_flag.h_view() == 2) - error->one(FLERR,"Computed concentration in RK solver is < -10*DBL_EPSILON"); + error->one(FLERR,"Computed concentration in RK solver is < -1.0e-10"); // Signal that dvector has been modified on this execution space. atomKK->modified( execution_space, DVECTOR_MASK ); From b418b46a03acf427c5d9eb015d1ea202557caed8 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 26 Mar 2017 23:07:48 -0400 Subject: [PATCH 215/439] USER-DPD: bugfix for an array that changed length in the non-kokkos version. --- src/KOKKOS/npair_ssa_kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 7b5a569051..699c2d3269 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -122,8 +122,8 @@ void NPairSSAKokkos::copy_stencil_info() NStencilSSA *ns_ssa = dynamic_cast(ns); if (!ns_ssa) error->one(FLERR, "NStencil wasn't a NStencilSSA object"); - k_nstencil_ssa = DAT::tdual_int_1d("NPairSSAKokkos:nstencil_ssa",8); - for (int k = 0; k < 8; ++k) { + k_nstencil_ssa = DAT::tdual_int_1d("NPairSSAKokkos:nstencil_ssa",5); + for (int k = 0; k < 5; ++k) { k_nstencil_ssa.h_view(k) = ns_ssa->nstencil_ssa[k]; } k_nstencil_ssa.modify(); From 5f0823172c4a2f76f6385e011e90876a08e7390c Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 06:35:19 -0400 Subject: [PATCH 216/439] Make read_restart properly size the atom_vec_* data when reading via mpiio --- src/read_restart.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 6a950353ef..92d21a7062 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -208,6 +208,7 @@ void ReadRestart::command(int narg, char **arg) mpiio->read((headerOffset+assignedChunkOffset),assignedChunkSize,buf); mpiio->close(); + if (assignedChunkSize > atom->nmax) avec->grow(assignedChunkSize); m = 0; while (m < assignedChunkSize) m += avec->unpack_restart(&buf[m]); } From 28784a4ce2de90728365717a768c5d0f5b17772a Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 08:38:40 -0500 Subject: [PATCH 217/439] Now with the correct math, make read_restart properly size the atom_vec_* data --- src/read_restart.cpp | 19 +++++++++++++++++-- 1 file changed, 17 insertions(+), 2 deletions(-) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 92d21a7062..f29a603ef6 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -207,8 +207,23 @@ void ReadRestart::command(int narg, char **arg) memory->create(buf,assignedChunkSize,"read_restart:buf"); mpiio->read((headerOffset+assignedChunkOffset),assignedChunkSize,buf); mpiio->close(); - - if (assignedChunkSize > atom->nmax) avec->grow(assignedChunkSize); + if (!nextra) { // We can actually calculate number of atoms from assignedChunkSize + atom->nlocal = 1; // temporarily claim there is one atom... + int perAtomSize = avec->size_restart(); // ...so we can get its size + atom->nlocal = 0; // restore nlocal to zero atoms + int atomCt = (int) (assignedChunkSize / perAtomSize); +#ifdef DEBUG_ME_NOTNOW +fprintf(stdout, "ReadRestart::command %04d: pAS %d, aCt %d, nmax %d, chunckSize %12.0f, %12.0f\n" + ,me + ,perAtomSize + ,atomCt + ,atom->nmax + ,(double) assignedChunkSize + ,((double) perAtomSize) * atomCt +); +#endif + if (atomCt > atom->nmax) avec->grow(atomCt); + } m = 0; while (m < assignedChunkSize) m += avec->unpack_restart(&buf[m]); } From 0463923e330b070e578a38f7a2a0eda2b033c8c4 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 10:41:32 -0500 Subject: [PATCH 218/439] USER-DPD Kokkos: tighten up the SSA data allocation to what is needed. A future version was planned to use more space for a ghost work queue. --- src/KOKKOS/npair_ssa_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 699c2d3269..59470189bc 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -205,7 +205,7 @@ void NPairSSAKokkos::build(NeighList *list_) { NeighListKokkos* list = (NeighListKokkos*) list_; const int nlocal = includegroup?atom->nfirst:atom->nlocal; - const int nl_size = (nlocal + atom->nghost) * 4; + const int nl_size = (nlocal * 4) + atom->nghost; list->grow(nl_size); // Make special larger SSA neighbor list ssa_phaseCt = sz1*sy1*sx1; From 661bd37e15bcb83266dbd28b294889fe0ece9554 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Mon, 27 Mar 2017 14:53:48 -0500 Subject: [PATCH 219/439] Make read_restart evenly divide the work of reading when using mpiio. Currently only affects restart files written without any per-atom fix data. --- src/read_restart.cpp | 90 +++++++++++++++++++++++++++++++++----------- 1 file changed, 69 insertions(+), 21 deletions(-) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index f29a603ef6..331a5d6cda 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -212,7 +212,8 @@ void ReadRestart::command(int narg, char **arg) int perAtomSize = avec->size_restart(); // ...so we can get its size atom->nlocal = 0; // restore nlocal to zero atoms int atomCt = (int) (assignedChunkSize / perAtomSize); -#ifdef DEBUG_ME_NOTNOW +//#define DEBUG_PRE_GROW +#ifdef DEBUG_PRE_GROW fprintf(stdout, "ReadRestart::command %04d: pAS %d, aCt %d, nmax %d, chunckSize %12.0f, %12.0f\n" ,me ,perAtomSize @@ -1026,6 +1027,7 @@ void ReadRestart::file_layout() // if the number of ranks that did the writing is different if (me == 0) { + int ndx; int *all_written_send_sizes; memory->create(all_written_send_sizes,nprocs_file, "write_restart:all_written_send_sizes"); @@ -1035,30 +1037,76 @@ void ReadRestart::file_layout() fread(all_written_send_sizes,sizeof(int),nprocs_file,fp); - int init_chunk_number = nprocs_file/nprocs; - int num_extra_chunks = nprocs_file - (nprocs*init_chunk_number); + if ((nprocs != nprocs_file) && !(atom->nextra_store)) { + // nprocs differ, but atom sizes are fixed length, yeah! + atom->nlocal = 1; // temporarily claim there is one atom... + int perAtomSize = atom->avec->size_restart(); // ...so we can get its size + atom->nlocal = 0; // restore nlocal to zero atoms - for (int i = 0; i < nprocs; i++) { - if (i < num_extra_chunks) - nproc_chunk_number[i] = init_chunk_number+1; - else - nproc_chunk_number[i] = init_chunk_number; - } + bigint total_size = 0; + for (int i = 0; i < nprocs_file; ++i) { + total_size += all_written_send_sizes[i]; + } + bigint total_ct = total_size / perAtomSize; - int all_written_send_sizes_index = 0; - bigint current_offset = 0; - for (int i=0;inatoms + ,(double) base_ct + ,(double) leftover_ct + ,nprocs + ,nprocs_file + ,(total_size == (total_ct * perAtomSize)) ? ' ' : 'E' + ,(total_ct == (base_ct * nprocs + leftover_ct)) ? ' ' : 'F' +); +#endif + } else { // Bummer, we have to read in based on how it was written + int init_chunk_number = nprocs_file/nprocs; + int num_extra_chunks = nprocs_file - (nprocs*init_chunk_number); + + for (int i = 0; i < nprocs; i++) { + if (i < num_extra_chunks) + nproc_chunk_number[i] = init_chunk_number+1; + else + nproc_chunk_number[i] = init_chunk_number; } + int all_written_send_sizes_index = 0; + bigint current_offset = 0; + for (int i=0;idestroy(all_written_send_sizes); memory->destroy(nproc_chunk_number); From 20ae05055dbb04054f0c1c6a0b4cda3260d7fbad Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 28 Mar 2017 11:38:26 -0600 Subject: [PATCH 220/439] fix memory leak via NeighListKokkos::clean_copy() There were several clean_copy() calls in pair styles *outside device code*. They seem to have been left over from an abandoned effort to copy the Kokkos neighbor list as a member of the pair style, instead of copying out the individual views needed. These leftover clean_copy() calls were setting pointers to NULL that had not been freed, leading to large memory leaks. I've removed the clean_copy() function entirely, and replaced it with the copymode flag system used in many other Kokkos objects. The copymode flag is only set to one in functors that hold copies of the neighbor list. --- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 -- src/KOKKOS/fix_shardlow_kokkos.cpp | 2 -- src/KOKKOS/neigh_list_kokkos.cpp | 19 ++++++------------- src/KOKKOS/neigh_list_kokkos.h | 7 +------ src/KOKKOS/npair_kokkos.h | 2 +- src/KOKKOS/npair_ssa_kokkos.h | 2 +- src/KOKKOS/pair_coul_dsf_kokkos.cpp | 3 --- src/KOKKOS/pair_coul_wolf_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_fs_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_kokkos.cpp | 5 +---- src/KOKKOS/pair_kokkos.h | 4 ++-- src/KOKKOS/pair_reax_c_kokkos.cpp | 3 --- src/KOKKOS/pair_sw_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 1 - src/neigh_list.cpp | 2 ++ src/neigh_list.h | 3 ++- 19 files changed, 16 insertions(+), 51 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 3b8d5a85ea..fbc6e0a298 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -217,8 +217,6 @@ void FixQEqReaxKokkos::pre_force(int vflag) d_ilist = k_list->d_ilist; inum = list->inum; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; int teamsize = TEAMSIZE; diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index bf026552fa..676df07b61 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -624,8 +624,6 @@ void FixShardlowKokkos::initial_integrate(int vflag) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; dtsqrt = sqrt(update->dt); diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index b1b4e4467a..caf2dfee56 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -22,21 +22,14 @@ enum{NSQ,BIN,MULTI}; /* ---------------------------------------------------------------------- */ template -void NeighListKokkos::clean_copy() +NeighListKokkos::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp) { - ilist = NULL; - numneigh = NULL; - firstneigh = NULL; - firstdouble = NULL; - dnum = 0; - iskip = NULL; - ijskip = NULL; - - ipage = NULL; - dpage = NULL; - + _stride = 1; + maxneighs = 16; + kokkos = 1; maxatoms = 0; -} + execution_space = ExecutionSpaceFromDevice::space; +}; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index cece97197d..1c433f321c 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -68,18 +68,13 @@ class NeighListKokkos: public NeighList { public: int maxneighs; - void clean_copy(); void grow(int nmax); typename ArrayTypes::t_neighbors_2d d_neighbors; typename DAT::tdual_int_1d k_ilist; // local indices of I atoms typename ArrayTypes::t_int_1d d_ilist; typename ArrayTypes::t_int_1d d_numneigh; // # of J neighs for each I - NeighListKokkos(class LAMMPS *lmp): - NeighList(lmp) {_stride = 1; maxneighs = 16; kokkos = 1; maxatoms = 0; - execution_space = ExecutionSpaceFromDevice::space; - }; - ~NeighListKokkos() {numneigh = NULL; ilist = NULL;}; + NeighListKokkos(class LAMMPS *lmp); KOKKOS_INLINE_FUNCTION AtomNeighbors get_neighbors(const int &i) const { diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index b31ef2ebbf..ab094e68eb 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -265,7 +265,7 @@ class NeighborKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NeighborKokkosExecute() {neigh_list.clean_copy();}; + ~NeighborKokkosExecute() {neigh_list.copymode = 1;}; template KOKKOS_FUNCTION diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index e38d648984..96efd7404b 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -287,7 +287,7 @@ class NPairSSAKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NPairSSAKokkosExecute() {neigh_list.clean_copy();}; + ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; void build_locals(); void build_ghosts(); diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index f2063bdc08..e6f5407f2d 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -120,9 +120,6 @@ void PairCoulDSFKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 8049ba0031..75177e2d81 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -121,9 +121,6 @@ void PairCoulWolfKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 45c320bc51..acf9b27963 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index b9fa82740a..a31263dfcd 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index e4128de722..006c9582c5 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -117,9 +117,6 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density @@ -870,4 +867,4 @@ template class PairEAMKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairEAMKokkos; #endif -} \ No newline at end of file +} diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 1e01b3df15..b0614a934b 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -87,7 +87,7 @@ struct PairComputeFunctor { vatom(c.d_vatom),list(*list_ptr) {}; // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; @@ -344,7 +344,7 @@ struct PairComputeFunctor { PairComputeFunctor(PairStyle* c_ptr, NeighListKokkos* list_ptr): c(*c_ptr),list(*list_ptr) {}; - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; diff --git a/src/KOKKOS/pair_reax_c_kokkos.cpp b/src/KOKKOS/pair_reax_c_kokkos.cpp index acf9c754cd..87915dce3e 100644 --- a/src/KOKKOS/pair_reax_c_kokkos.cpp +++ b/src/KOKKOS/pair_reax_c_kokkos.cpp @@ -709,8 +709,6 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - if (eflag_global) { for (int i = 0; i < 14; i++) pvector[i] = 0.0; @@ -4012,7 +4010,6 @@ void PairReaxCKokkos::FindBond(int &numbonds) const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); d_ilist = k_list->d_ilist; - k_list->clean_copy(); numbonds = 0; PairReaxCKokkosFindBondFunctor find_bond_functor(this); diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index a8950a0c79..e5c947cc8e 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -115,7 +115,6 @@ void PairSWKokkos::compute(int eflag_in, int vflag_in) d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 75280c8f7c..833c815ad9 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index d16a7fc4d7..d77ba2f141 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffMODKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index e9bae49fb7..040d8c5230 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -214,7 +214,6 @@ void PairTersoffZBLKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 6376637832..dde544a69f 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -48,6 +48,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) ghost = 0; ssa = 0; copy = 0; + copymode = 0; dnum = 0; // ptrs @@ -86,6 +87,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) NeighList::~NeighList() { + if (copymode) return; if (!copy) { memory->destroy(ilist); memory->destroy(numneigh); diff --git a/src/neigh_list.h b/src/neigh_list.h index bef512512c..4010a68857 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -34,7 +34,8 @@ class NeighList : protected Pointers { int occasional; // 0 if build every reneighbor, 1 if not int ghost; // 1 if list stores neighbors of ghosts int ssa; // 1 if list stores Shardlow data - int copy; // 1 if this list copied from another list + int copy; // 1 if this list is (host) copied from another list + int copymode; // 1 if this is a Kokkos on-device copy int dnum; // # of doubles per neighbor, 0 if none // data structs to store neighbor pairs I,J and associated values From b3d6d9f8cf3e66437c7471a214fb668a7601c9fd Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Tue, 28 Mar 2017 11:38:26 -0600 Subject: [PATCH 221/439] fix memory leak via NeighListKokkos::clean_copy() There were several clean_copy() calls in pair styles *outside device code*. They seem to have been left over from an abandoned effort to copy the Kokkos neighbor list as a member of the pair style, instead of copying out the individual views needed. These leftover clean_copy() calls were setting pointers to NULL that had not been freed, leading to large memory leaks. I've removed the clean_copy() function entirely, and replaced it with the copymode flag system used in many other Kokkos objects. The copymode flag is only set to one in functors that hold copies of the neighbor list. --- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 -- src/KOKKOS/fix_shardlow_kokkos.cpp | 2 -- src/KOKKOS/neigh_list_kokkos.cpp | 19 ++++++------------- src/KOKKOS/neigh_list_kokkos.h | 7 +------ src/KOKKOS/npair_kokkos.h | 2 +- src/KOKKOS/npair_ssa_kokkos.h | 2 +- src/KOKKOS/pair_coul_dsf_kokkos.cpp | 3 --- src/KOKKOS/pair_coul_wolf_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_fs_kokkos.cpp | 3 --- src/KOKKOS/pair_eam_kokkos.cpp | 5 +---- src/KOKKOS/pair_kokkos.h | 4 ++-- src/KOKKOS/pair_reax_c_kokkos.cpp | 3 --- src/KOKKOS/pair_sw_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 1 - src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 1 - src/neigh_list.cpp | 2 ++ src/neigh_list.h | 3 ++- 19 files changed, 16 insertions(+), 51 deletions(-) diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index 3b8d5a85ea..fbc6e0a298 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -217,8 +217,6 @@ void FixQEqReaxKokkos::pre_force(int vflag) d_ilist = k_list->d_ilist; inum = list->inum; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; int teamsize = TEAMSIZE; diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index bf026552fa..676df07b61 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -624,8 +624,6 @@ void FixShardlowKokkos::initial_integrate(int vflag) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - //cleanup_copy(); copymode = 1; dtsqrt = sqrt(update->dt); diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index b1b4e4467a..caf2dfee56 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -22,21 +22,14 @@ enum{NSQ,BIN,MULTI}; /* ---------------------------------------------------------------------- */ template -void NeighListKokkos::clean_copy() +NeighListKokkos::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp) { - ilist = NULL; - numneigh = NULL; - firstneigh = NULL; - firstdouble = NULL; - dnum = 0; - iskip = NULL; - ijskip = NULL; - - ipage = NULL; - dpage = NULL; - + _stride = 1; + maxneighs = 16; + kokkos = 1; maxatoms = 0; -} + execution_space = ExecutionSpaceFromDevice::space; +}; /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index cece97197d..1c433f321c 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -68,18 +68,13 @@ class NeighListKokkos: public NeighList { public: int maxneighs; - void clean_copy(); void grow(int nmax); typename ArrayTypes::t_neighbors_2d d_neighbors; typename DAT::tdual_int_1d k_ilist; // local indices of I atoms typename ArrayTypes::t_int_1d d_ilist; typename ArrayTypes::t_int_1d d_numneigh; // # of J neighs for each I - NeighListKokkos(class LAMMPS *lmp): - NeighList(lmp) {_stride = 1; maxneighs = 16; kokkos = 1; maxatoms = 0; - execution_space = ExecutionSpaceFromDevice::space; - }; - ~NeighListKokkos() {numneigh = NULL; ilist = NULL;}; + NeighListKokkos(class LAMMPS *lmp); KOKKOS_INLINE_FUNCTION AtomNeighbors get_neighbors(const int &i) const { diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index b31ef2ebbf..ab094e68eb 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -265,7 +265,7 @@ class NeighborKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NeighborKokkosExecute() {neigh_list.clean_copy();}; + ~NeighborKokkosExecute() {neigh_list.copymode = 1;}; template KOKKOS_FUNCTION diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index e38d648984..96efd7404b 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -287,7 +287,7 @@ class NPairSSAKokkosExecute h_new_maxneighs() = neigh_list.maxneighs; }; - ~NPairSSAKokkosExecute() {neigh_list.clean_copy();}; + ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; void build_locals(); void build_ghosts(); diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp index f2063bdc08..e6f5407f2d 100644 --- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp @@ -120,9 +120,6 @@ void PairCoulDSFKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp index 8049ba0031..75177e2d81 100644 --- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp +++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp @@ -121,9 +121,6 @@ void PairCoulWolfKokkos::compute(int eflag_in, int vflag_in) int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // loop over neighbors of my atoms diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index 45c320bc51..acf9b27963 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index b9fa82740a..a31263dfcd 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -122,9 +122,6 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index e4128de722..006c9582c5 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -117,9 +117,6 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) d_ilist = k_list->d_ilist; int inum = list->inum; - // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - - k_list->clean_copy(); copymode = 1; // zero out density @@ -870,4 +867,4 @@ template class PairEAMKokkos; #ifdef KOKKOS_HAVE_CUDA template class PairEAMKokkos; #endif -} \ No newline at end of file +} diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index 1e01b3df15..b0614a934b 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -87,7 +87,7 @@ struct PairComputeFunctor { vatom(c.d_vatom),list(*list_ptr) {}; // Call cleanup_copy which sets allocations NULL which are destructed by the PairStyle - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; @@ -344,7 +344,7 @@ struct PairComputeFunctor { PairComputeFunctor(PairStyle* c_ptr, NeighListKokkos* list_ptr): c(*c_ptr),list(*list_ptr) {}; - ~PairComputeFunctor() {c.cleanup_copy();list.clean_copy();}; + ~PairComputeFunctor() {c.cleanup_copy();list.copymode = 1;}; KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const { return j >> SBBITS & 3; diff --git a/src/KOKKOS/pair_reax_c_kokkos.cpp b/src/KOKKOS/pair_reax_c_kokkos.cpp index acf9c754cd..87915dce3e 100644 --- a/src/KOKKOS/pair_reax_c_kokkos.cpp +++ b/src/KOKKOS/pair_reax_c_kokkos.cpp @@ -709,8 +709,6 @@ void PairReaxCKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); - if (eflag_global) { for (int i = 0; i < 14; i++) pvector[i] = 0.0; @@ -4012,7 +4010,6 @@ void PairReaxCKokkos::FindBond(int &numbonds) const int inum = list->inum; NeighListKokkos* k_list = static_cast*>(list); d_ilist = k_list->d_ilist; - k_list->clean_copy(); numbonds = 0; PairReaxCKokkosFindBondFunctor find_bond_functor(this); diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index a8950a0c79..e5c947cc8e 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -115,7 +115,6 @@ void PairSWKokkos::compute(int eflag_in, int vflag_in) d_numneigh = k_list->d_numneigh; d_neighbors = k_list->d_neighbors; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 75280c8f7c..833c815ad9 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index d16a7fc4d7..d77ba2f141 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -200,7 +200,6 @@ void PairTersoffMODKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index e9bae49fb7..040d8c5230 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -214,7 +214,6 @@ void PairTersoffZBLKokkos::compute(int eflag_in, int vflag_in) d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - k_list->clean_copy(); copymode = 1; EV_FLOAT ev; diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp index 6376637832..dde544a69f 100644 --- a/src/neigh_list.cpp +++ b/src/neigh_list.cpp @@ -48,6 +48,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) ghost = 0; ssa = 0; copy = 0; + copymode = 0; dnum = 0; // ptrs @@ -86,6 +87,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp) NeighList::~NeighList() { + if (copymode) return; if (!copy) { memory->destroy(ilist); memory->destroy(numneigh); diff --git a/src/neigh_list.h b/src/neigh_list.h index bef512512c..4010a68857 100644 --- a/src/neigh_list.h +++ b/src/neigh_list.h @@ -34,7 +34,8 @@ class NeighList : protected Pointers { int occasional; // 0 if build every reneighbor, 1 if not int ghost; // 1 if list stores neighbors of ghosts int ssa; // 1 if list stores Shardlow data - int copy; // 1 if this list copied from another list + int copy; // 1 if this list is (host) copied from another list + int copymode; // 1 if this is a Kokkos on-device copy int dnum; // # of doubles per neighbor, 0 if none // data structs to store neighbor pairs I,J and associated values From bf4f0817d4f85bc22a6f1b3a01b40b8f23b46a6b Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 15:57:00 -0600 Subject: [PATCH 222/439] fix memory leaks in pair_tabl_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 19 ++++++++++++++----- src/USER-DPD/pair_table_rx.cpp | 10 ++++++++++ src/USER-DPD/pair_table_rx.h | 2 +- 3 files changed, 25 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 044f303bf5..eacaf83cf5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -147,6 +147,9 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) h_table = new TableHost(); d_table = new TableDevice(); fractionalWeighting = true; + + site1 = nullptr; + site2 = nullptr; } /* ---------------------------------------------------------------------- */ @@ -156,14 +159,21 @@ PairTableRXKokkos::~PairTableRXKokkos() { if (copymode) return; + delete [] site1; + delete [] site2; + memory->destroy_kokkos(k_eatom,eatom); memory->destroy_kokkos(k_vatom,vatom); + if (allocated) { + memory->destroy_kokkos(d_table->cutsq, cutsq); + memory->destroy_kokkos(d_table->tabindex, tabindex); + } + delete h_table; h_table = nullptr; delete d_table; d_table = nullptr; - copymode = true; //prevents base class destructor from running } /* ---------------------------------------------------------------------- */ @@ -981,6 +991,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); + ntables = 0; + tables = NULL; if (allocated) { memory->destroy(setflag); @@ -990,11 +1002,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + allocated = 0; } - allocated = 0; - - ntables = 0; - tables = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index cf85fe2e60..89d09e7322 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -47,6 +47,16 @@ enum{NONE,RLINEAR,RSQ,BMP}; PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp) { fractionalWeighting = true; + site1 = NULL; + site2 = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairTableRX::~PairTableRX() +{ + delete [] site1; + delete [] site2; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 9dee5df266..da7889e99a 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); - virtual ~PairTableRX() {} + virtual ~PairTableRX(); virtual void compute(int, int); void settings(int, char **); From 5edbd63920681f585b054d4aebf2fb7eb462f5ce Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 16:03:05 -0600 Subject: [PATCH 223/439] fix memory leak in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 676df07b61..52287d586c 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -741,6 +741,7 @@ fprintf(stdout, "\n%6d %6d,%6d %6d: " ); #endif + copymode = 0; } /* ---------------------------------------------------------------------- */ From fe82926c1f41d2a99ad75ca3d07312ad0945e52a Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 15:57:00 -0600 Subject: [PATCH 224/439] fix memory leaks in pair_tabl_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 19 ++++++++++++++----- src/USER-DPD/pair_table_rx.cpp | 10 ++++++++++ src/USER-DPD/pair_table_rx.h | 2 +- 3 files changed, 25 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index 044f303bf5..eacaf83cf5 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -147,6 +147,9 @@ PairTableRXKokkos::PairTableRXKokkos(LAMMPS *lmp) : PairTable(lmp) h_table = new TableHost(); d_table = new TableDevice(); fractionalWeighting = true; + + site1 = nullptr; + site2 = nullptr; } /* ---------------------------------------------------------------------- */ @@ -156,14 +159,21 @@ PairTableRXKokkos::~PairTableRXKokkos() { if (copymode) return; + delete [] site1; + delete [] site2; + memory->destroy_kokkos(k_eatom,eatom); memory->destroy_kokkos(k_vatom,vatom); + if (allocated) { + memory->destroy_kokkos(d_table->cutsq, cutsq); + memory->destroy_kokkos(d_table->tabindex, tabindex); + } + delete h_table; h_table = nullptr; delete d_table; d_table = nullptr; - copymode = true; //prevents base class destructor from running } /* ---------------------------------------------------------------------- */ @@ -981,6 +991,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) for (int m = 0; m < ntables; m++) free_table(&tables[m]); memory->sfree(tables); + ntables = 0; + tables = NULL; if (allocated) { memory->destroy(setflag); @@ -990,11 +1002,8 @@ void PairTableRXKokkos::settings(int narg, char **arg) d_table_const.cutsq = d_table->cutsq = typename ArrayTypes::t_ffloat_2d(); h_table->cutsq = typename ArrayTypes::t_ffloat_2d(); + allocated = 0; } - allocated = 0; - - ntables = 0; - tables = NULL; } /* ---------------------------------------------------------------------- diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index cf85fe2e60..89d09e7322 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -47,6 +47,16 @@ enum{NONE,RLINEAR,RSQ,BMP}; PairTableRX::PairTableRX(LAMMPS *lmp) : PairTable(lmp) { fractionalWeighting = true; + site1 = NULL; + site2 = NULL; +} + +/* ---------------------------------------------------------------------- */ + +PairTableRX::~PairTableRX() +{ + delete [] site1; + delete [] site2; } /* ---------------------------------------------------------------------- */ diff --git a/src/USER-DPD/pair_table_rx.h b/src/USER-DPD/pair_table_rx.h index 9dee5df266..da7889e99a 100644 --- a/src/USER-DPD/pair_table_rx.h +++ b/src/USER-DPD/pair_table_rx.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairTableRX : public PairTable { public: PairTableRX(class LAMMPS *); - virtual ~PairTableRX() {} + virtual ~PairTableRX(); virtual void compute(int, int); void settings(int, char **); From 6ba59cb4583c86af3f0104bb10e1ecd324bf9cce Mon Sep 17 00:00:00 2001 From: Dan Ibanez Date: Fri, 31 Mar 2017 16:03:05 -0600 Subject: [PATCH 225/439] fix memory leak in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 676df07b61..52287d586c 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -741,6 +741,7 @@ fprintf(stdout, "\n%6d %6d,%6d %6d: " ); #endif + copymode = 0; } /* ---------------------------------------------------------------------- */ From ac64183ecfdd1a7cdd82770c96e1fbe05934967e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 12:11:55 -0400 Subject: [PATCH 226/439] USER-DPD Kokkos: WIP on preflighting SSA neighbor list build, with debugging --- src/KOKKOS/npair_ssa_kokkos.cpp | 73 +++++++++++++++++++++++++++++++-- 1 file changed, 69 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 59470189bc..87cc02e734 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -240,6 +240,58 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_gitemLen = k_ssa_gitemLen.view(); } +{ // Preflight the neighbor list build + const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); + int inum = 0; + + int workPhase = 0; + // loop over bins with local atoms, storing half of the neighbors + for (int zoff = sz1 - 1; zoff >= 0; --zoff) { + for (int yoff = sy1 - 1; yoff >= 0; --yoff) { + for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + int workItem = 0; + for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { + for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { + for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { +// if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); + ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist + + for (int subphase = 0; subphase < 4; subphase++) { + int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); + int s_xbin = xbin + ((subphase & 0x1) ? sx1 - 1 : 0); + if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; + if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; + + int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; + inum += c_bincount(ibin); + } + // record where workItem ends in ilist + ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); + if (ssa_itemLen(workPhase,workItem) > 0) workItem++; + } + } + } + +fprintf(stdout, "phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" + ,workPhase + ,inum - ssa_itemLoc(workPhase, 0) + ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt + ,workItem + ,(inum - ssa_itemLoc(workPhase, 0)) / (double) workItem +); + // record where workPhase ends + ssa_phaseLen(workPhase++) = workItem; + } + } + } +fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,workPhase + ,inum + ,nlocal*4 + ,inum / (double) workPhase +); +} + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -355,18 +407,18 @@ void NPairSSAKokkosExecute::build_locals() int n = 0; int which = 0; int inum = 0; - int workPhase = 0; + // loop over bins with local atoms, storing half of the neighbors for (int zoff = sz1 - 1; zoff >= 0; --zoff) { for (int yoff = sy1 - 1; yoff >= 0; --yoff) { for (int xoff = sx1 - 1; xoff >= 0; --xoff) { int workItem = 0; + inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { -// if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); - d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist + d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -441,18 +493,31 @@ void NPairSSAKokkosExecute::build_locals() } } } - // record where workItem ends in ilist + // record where workItem actually ends in ilist d_ssa_itemLen(workPhase,workItem) = inum - d_ssa_itemLoc(workPhase,workItem); if (d_ssa_itemLen(workPhase,workItem) > 0) workItem++; } } } +fprintf(stdout, "phase %3d used %6d inums, expected %6d inums. workItems = %3d, inums/workItems = %g\n" + ,workPhase + ,inum - d_ssa_itemLoc(workPhase, 0) + ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt + ,workItem + ,(inum - d_ssa_itemLoc(workPhase, 0)) / (double) workItem +); // record where workPhase ends d_ssa_phaseLen(workPhase++) = workItem; } } } +fprintf(stdout, "Total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,workPhase + ,inum + ,nlocal*4 + ,inum / (double) workPhase +); //FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); From ac4c35ce8d1caf0d7deaa1f0c816c0f5f5d9c523 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 13:45:29 -0400 Subject: [PATCH 227/439] USER-DPD Kokkos: more WIP on preflighting SSA neighbor list build, with debugging --- src/KOKKOS/npair_ssa_kokkos.cpp | 26 ++++++++++++++++++++------ 1 file changed, 20 insertions(+), 6 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 87cc02e734..5c20f1c270 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -205,8 +205,7 @@ void NPairSSAKokkos::build(NeighList *list_) { NeighListKokkos* list = (NeighListKokkos*) list_; const int nlocal = includegroup?atom->nfirst:atom->nlocal; - const int nl_size = (nlocal * 4) + atom->nghost; - list->grow(nl_size); // Make special larger SSA neighbor list + int nl_size = atom->nghost; ssa_phaseCt = sz1*sy1*sx1; @@ -240,8 +239,11 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_gitemLen = k_ssa_gitemLen.view(); } -{ // Preflight the neighbor list build +{ // Preflight the neighbor list workplan const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); + const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); + const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); + const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); int inum = 0; int workPhase = 0; @@ -263,7 +265,17 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - inum += c_bincount(ibin); + for (int il = 0; il < c_bincount(ibin); ++il) { + int n = 0; + + // count all local atoms in the current stencil "subphase" as potential neighbors + for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+c_stencil(k); + int jl = (jbin != ibin) ? 0 : (il + 1); // same bin as il, so start just past il in the bin + n += c_bincount(jbin) - jl; + } + if (n > 0) inum++; + } } // record where workItem ends in ilist ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); @@ -290,8 +302,11 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase ,nlocal*4 ,inum / (double) workPhase ); + nl_size += inum; } + list->grow(nl_size); // Make special larger SSA neighbor list + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -404,7 +419,6 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase template void NPairSSAKokkosExecute::build_locals() { - int n = 0; int which = 0; int inum = 0; int workPhase = 0; @@ -429,7 +443,7 @@ void NPairSSAKokkosExecute::build_locals() int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; for (int il = 0; il < c_bincount(ibin); ++il) { const int i = c_bins(ibin, il); - n = 0; + int n = 0; const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum); const X_FLOAT xtmp = x(i, 0); From e0021a3ff51702ed4b5c79720dfe69dd247988fa Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 14:41:52 -0400 Subject: [PATCH 228/439] USER-DPD Kokkos: preflight SSA neigh list workplan to reduce allocated storage --- src/KOKKOS/npair_ssa_kokkos.cpp | 36 +++++++++++++++++++++------------ 1 file changed, 23 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 5c20f1c270..1c7095c9b4 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -205,7 +205,7 @@ void NPairSSAKokkos::build(NeighList *list_) { NeighListKokkos* list = (NeighListKokkos*) list_; const int nlocal = includegroup?atom->nfirst:atom->nlocal; - int nl_size = atom->nghost; + int nl_size; ssa_phaseCt = sz1*sy1*sx1; @@ -265,17 +265,17 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - for (int il = 0; il < c_bincount(ibin); ++il) { - int n = 0; - - // count all local atoms in the current stencil "subphase" as potential neighbors - for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { - const int jbin = ibin+c_stencil(k); - int jl = (jbin != ibin) ? 0 : (il + 1); // same bin as il, so start just past il in the bin - n += c_bincount(jbin) - jl; - } - if (n > 0) inum++; + int base_n = 0; + bool include_same = false; + // count all local atoms in the current stencil "subphase" as potential neighbors + for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+c_stencil(k); + if (jbin != ibin) base_n += c_bincount(jbin); + else include_same = true; } + // Calculate how many ibin particles would have had some neighbors + if (base_n > 0) inum += c_bincount(ibin); + else if (include_same) inum += c_bincount(ibin) - 1; } // record where workItem ends in ilist ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); @@ -302,9 +302,12 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase ,nlocal*4 ,inum / (double) workPhase ); - nl_size += inum; + nl_size = inum; // record how much space is needed for the local work plan } - + // count how many ghosts are likely to have neighbors, and increase the work plan storage + for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { + nl_size += k_gbincount.h_view(workPhase + 1); + } list->grow(nl_size); // Make special larger SSA neighbor list NPairSSAKokkosExecute @@ -412,6 +415,13 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something +fprintf(stdout, "%6d inum %6d gnum, total used %6d, allocated %6d\n" + ,list->inum + ,list->gnum + ,list->inum + list->gnum + ,nl_size +); + list->k_ilist.template modify(); } From c4c3d490c7e0e4c416a119f852ef2973229c2815 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sat, 1 Apr 2017 23:52:14 -0400 Subject: [PATCH 229/439] USER-DPD Kokkos: preflight storage needed for SSA threaded neigh list build --- src/KOKKOS/npair_ssa_kokkos.cpp | 122 +++++++++++++++++++++++--------- src/KOKKOS/npair_ssa_kokkos.h | 2 +- 2 files changed, 90 insertions(+), 34 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 1c7095c9b4..042c48fbac 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -25,6 +25,7 @@ #include "nbin_ssa_kokkos.h" #include "nstencil_ssa.h" #include "error.h" +#include "comm.h" namespace LAMMPS_NS { @@ -255,8 +256,8 @@ void NPairSSAKokkos::build(NeighList *list_) for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { + int inum_start = inum; // if (workItem >= phaseLenEstimate) error->one(FLERR,"phaseLenEstimate was too small"); - ssa_itemLoc(workPhase, workItem) = inum; // record where workItem starts in ilist for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -264,27 +265,40 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_ybin < lbinylo) || (s_ybin >= lbinyhi)) continue; if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; - int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - int base_n = 0; - bool include_same = false; - // count all local atoms in the current stencil "subphase" as potential neighbors - for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { - const int jbin = ibin+c_stencil(k); - if (jbin != ibin) base_n += c_bincount(jbin); - else include_same = true; + const int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; + const int ibinCt = c_bincount(ibin); + if (ibinCt > 0) { + int base_n = 0; + bool include_same = false; + // count all local atoms in the current stencil "subphase" as potential neighbors + for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+c_stencil(k); + if (jbin != ibin) base_n += c_bincount(jbin); + else include_same = true; + } + // Calculate how many ibin particles would have had some neighbors + if (base_n > 0) inum += ibinCt; + else if (include_same) inum += ibinCt - 1; } - // Calculate how many ibin particles would have had some neighbors - if (base_n > 0) inum += c_bincount(ibin); - else if (include_same) inum += c_bincount(ibin) - 1; } - // record where workItem ends in ilist - ssa_itemLen(workPhase,workItem) = inum - ssa_itemLoc(workPhase,workItem); - if (ssa_itemLen(workPhase,workItem) > 0) workItem++; + /* if (inum > inum_start) */ { + ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length +if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" + ,comm->me + ,workPhase + ,workItem + ,inum + ,inum_start +); + workItem++; + } } } } -fprintf(stdout, "phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" +fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" + ,comm->me ,workPhase ,inum - ssa_itemLoc(workPhase, 0) ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt @@ -296,7 +310,8 @@ fprintf(stdout, "phase %3d could use %6d inums, expected %6d inums. maxworkItems } } } -fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" +fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,comm->me ,workPhase ,inum ,nlocal*4 @@ -378,6 +393,7 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase data.special_flag[2] = special_flag[2]; data.special_flag[3] = special_flag[3]; + bool firstTry = true; data.h_resize()=1; while(data.h_resize()) { data.h_new_maxneighs() = list->maxneighs; @@ -390,8 +406,9 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); Kokkos::parallel_for(nall, f); #endif - data.build_locals(); + data.build_locals(firstTry, comm->me); data.build_ghosts(); + firstTry = false; DeviceType::fence(); deep_copy(data.h_resize, data.resize); @@ -415,7 +432,8 @@ fprintf(stdout, "total %3d could use %6d inums, expected %6d inums. inums/phase list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something -fprintf(stdout, "%6d inum %6d gnum, total used %6d, allocated %6d\n" +fprintf(stdout, "Fina%03d: %6d inum %6d gnum, total used %6d, allocated %6d\n" + ,comm->me ,list->inum ,list->gnum ,list->inum + list->gnum @@ -427,8 +445,9 @@ fprintf(stdout, "%6d inum %6d gnum, total used %6d, allocated %6d\n" template -void NPairSSAKokkosExecute::build_locals() +void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me) { + const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; int which = 0; int inum = 0; int workPhase = 0; @@ -438,11 +457,29 @@ void NPairSSAKokkosExecute::build_locals() for (int yoff = sy1 - 1; yoff >= 0; --yoff) { for (int xoff = sx1 - 1; xoff >= 0; --xoff) { int workItem = 0; - inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist + int skippedItems = 0; +// inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { - d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist + if (d_ssa_itemLen(workPhase, workItem + skippedItems) == 0) { + if (firstTry) ++skippedItems; + else ++workItem; // phase is done,should break out of three loops here if we could... + continue; + } + int inum_start = d_ssa_itemLoc(workPhase, workItem + skippedItems); + if (inum > inum_start) { // This shouldn't happen! +fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = %4d OVERFLOW\n" + ,me + ,workPhase + ,workItem + ,workItem + skippedItems + ,inum + ,d_ssa_itemLoc(workPhase, workItem + skippedItems) +); + inum_start = inum; + } else inum = inum_start; + // d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -461,9 +498,6 @@ void NPairSSAKokkosExecute::build_locals() const X_FLOAT ztmp = x(i, 2); const int itype = type(i); - const typename ArrayTypes::t_int_1d_const_um stencil - = d_stencil; - // loop over all local atoms in the current stencil "subphase" for (int k = d_nstencil_ssa(subphase); k < d_nstencil_ssa(subphase+1); k++) { const int jbin = ibin+stencil(k); @@ -517,26 +551,48 @@ void NPairSSAKokkosExecute::build_locals() } } } - // record where workItem actually ends in ilist - d_ssa_itemLen(workPhase,workItem) = inum - d_ssa_itemLoc(workPhase,workItem); - if (d_ssa_itemLen(workPhase,workItem) > 0) workItem++; + int len = inum - inum_start; + if (len != d_ssa_itemLen(workPhase, workItem + skippedItems)) { +fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = %4d%s\n" + ,me + ,workPhase + ,workItem + ,workItem + skippedItems + ,len + ,d_ssa_itemLen(workPhase, workItem + skippedItems) + ,(len > d_ssa_itemLen(workPhase, workItem + skippedItems)) ? " OVERFLOW" : "" +); + } + if (inum > inum_start) { + d_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + d_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record actual workItem length + workItem++; + } else if (firstTry) ++skippedItems; } } } -fprintf(stdout, "phase %3d used %6d inums, expected %6d inums. workItems = %3d, inums/workItems = %g\n" +fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = %3d, inums/workItems = %g\n" + ,me ,workPhase ,inum - d_ssa_itemLoc(workPhase, 0) - ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt ,workItem + ,skippedItems ,(inum - d_ssa_itemLoc(workPhase, 0)) / (double) workItem ); - // record where workPhase ends - d_ssa_phaseLen(workPhase++) = workItem; + // record where workPhase actually ends + if (firstTry) { + d_ssa_phaseLen(workPhase) = workItem; + while (workItem < (int) d_ssa_itemLen.dimension_1()) { + d_ssa_itemLen(workPhase,workItem++) = 0; + } + } + ++workPhase; } } } -fprintf(stdout, "Total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" +fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" + ,me ,workPhase ,inum ,nlocal*4 diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 96efd7404b..2c2ae15fb8 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -289,7 +289,7 @@ class NPairSSAKokkosExecute ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; - void build_locals(); + void build_locals(const bool firstTry, int me); void build_ghosts(); KOKKOS_INLINE_FUNCTION From 2b2f3bd57c1d42a87334812cdab06f7e75405b7e Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Sun, 2 Apr 2017 00:07:24 -0400 Subject: [PATCH 230/439] USER-DPD Kokkos: #ifdef DEBUG_SSA_BUILD_LOCALS the new debug output --- src/KOKKOS/npair_ssa_kokkos.cpp | 31 +++++++++++++++++++++++-------- 1 file changed, 23 insertions(+), 8 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 042c48fbac..4c3218a08a 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -281,9 +281,9 @@ void NPairSSAKokkos::build(NeighList *list_) else if (include_same) inum += ibinCt - 1; } } - /* if (inum > inum_start) */ { - ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist - ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length + ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length +#ifdef DEBUG_SSA_BUILD_LOCALS if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" ,comm->me ,workPhase @@ -291,12 +291,13 @@ if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3 ,inum ,inum_start ); - workItem++; - } +#endif + workItem++; } } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" ,comm->me ,workPhase @@ -305,11 +306,13 @@ fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. max ,workItem ,(inum - ssa_itemLoc(workPhase, 0)) / (double) workItem ); +#endif // record where workPhase ends ssa_phaseLen(workPhase++) = workItem; } } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" ,comm->me ,workPhase @@ -317,9 +320,10 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu ,nlocal*4 ,inum / (double) workPhase ); +#endif nl_size = inum; // record how much space is needed for the local work plan } - // count how many ghosts are likely to have neighbors, and increase the work plan storage + // count how many ghosts might have neighbors, and increase the work plan storage for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { nl_size += k_gbincount.h_view(workPhase + 1); } @@ -432,13 +436,15 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something -fprintf(stdout, "Fina%03d: %6d inum %6d gnum, total used %6d, allocated %6d\n" +#ifdef DEBUG_SSA_BUILD_LOCALS +fprintf(stdout, "Fina%03d %6d inum %6d gnum, total used %6d, allocated %6d\n" ,comm->me ,list->inum ,list->gnum ,list->inum + list->gnum ,nl_size ); +#endif list->k_ilist.template modify(); } @@ -468,6 +474,7 @@ void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me continue; } int inum_start = d_ssa_itemLoc(workPhase, workItem + skippedItems); +#ifdef DEBUG_SSA_BUILD_LOCALS if (inum > inum_start) { // This shouldn't happen! fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = %4d OVERFLOW\n" ,me @@ -478,7 +485,9 @@ fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = ,d_ssa_itemLoc(workPhase, workItem + skippedItems) ); inum_start = inum; - } else inum = inum_start; + } else +#endif + inum = inum_start; // d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist for (int subphase = 0; subphase < 4; subphase++) { @@ -552,6 +561,7 @@ fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = } } int len = inum - inum_start; +#ifdef DEBUG_SSA_BUILD_LOCALS if (len != d_ssa_itemLen(workPhase, workItem + skippedItems)) { fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = %4d%s\n" ,me @@ -563,6 +573,7 @@ fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = ,(len > d_ssa_itemLen(workPhase, workItem + skippedItems)) ? " OVERFLOW" : "" ); } +#endif if (inum > inum_start) { d_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist d_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record actual workItem length @@ -572,6 +583,7 @@ fprintf(stdout, "Leng%03d workphase (%2d,%3d,%3d): len = %4d, but ssa_itemLen = } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = %3d, inums/workItems = %g\n" ,me ,workPhase @@ -580,6 +592,7 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % ,skippedItems ,(inum - d_ssa_itemLoc(workPhase, 0)) / (double) workItem ); +#endif // record where workPhase actually ends if (firstTry) { d_ssa_phaseLen(workPhase) = workItem; @@ -591,6 +604,7 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % } } } +#ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" ,me ,workPhase @@ -598,6 +612,7 @@ fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/pha ,nlocal*4 ,inum / (double) workPhase ); +#endif //FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); From aedd7c57f3f78596f8b737972aed5f241ef4f7f4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 3 Apr 2017 16:42:18 -0600 Subject: [PATCH 231/439] Reset atom map values from restart file --- src/read_restart.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/read_restart.cpp b/src/read_restart.cpp index 331a5d6cda..fcbd8d186d 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -905,8 +905,10 @@ void ReadRestart::header(int incompatible) atom->tag_enable = read_int(); } else if (flag == ATOM_MAP_STYLE) { atom->map_style = read_int(); + atom->map_style = 0; } else if (flag == ATOM_MAP_USER) { atom->map_user = read_int(); + atom->map_user = 0; } else if (flag == ATOM_SORTFREQ) { atom->sortfreq = read_int(); } else if (flag == ATOM_SORTBIN) { From 4d4b6f66b7139be46a9f292d7bad2403b22117f3 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 5 Apr 2017 11:42:25 -0600 Subject: [PATCH 232/439] Changing default gb/test to on --- src/KOKKOS/kokkos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index a000ad5550..10e7bda4e0 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -34,7 +34,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) lmp->kokkos = this; auto_sync = 1; - gb_test = 0; + gb_test = 1; int me = 0; MPI_Comm_rank(world,&me); @@ -157,7 +157,7 @@ void KokkosLMP::accelerator(int narg, char **arg) neighflag = FULL; neighflag_qeq = FULL; neighflag_qeq_set = 0; - gb_test = 0; + gb_test = 1; int newtonflag = 0; double binsize = 0.0; exchange_comm_classic = forward_comm_classic = 0; From 9e272cb393fdce5697267a2b629cd5a3a3fdc0b2 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 6 Apr 2017 02:31:45 -0400 Subject: [PATCH 233/439] USER-DPD Kokkos: use a parallel_for() to build the locals workplan for SSA --- src/KOKKOS/npair_ssa_kokkos.cpp | 131 ++++++++++++++------------------ src/KOKKOS/npair_ssa_kokkos.h | 27 ++++++- 2 files changed, 84 insertions(+), 74 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 4c3218a08a..2b33256599 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -34,6 +34,14 @@ namespace LAMMPS_NS { template NPairSSAKokkos::NPairSSAKokkos(LAMMPS *lmp) : NPair(lmp), ssa_phaseCt(27), ssa_gphaseCt(7) { + const int gphaseLenEstimate = 1; //FIXME make this 4 eventually + k_ssa_gphaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_gphaseLen",ssa_gphaseCt); + ssa_gphaseLen = k_ssa_gphaseLen.view(); + + k_ssa_gitemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLoc",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLoc = k_ssa_gitemLoc.view(); + k_ssa_gitemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLen",ssa_gphaseCt,gphaseLenEstimate); + ssa_gitemLen = k_ssa_gitemLen.view(); } /* ---------------------------------------------------------------------- @@ -132,6 +140,27 @@ void NPairSSAKokkos::copy_stencil_info() sx1 = ns_ssa->sx + 1; sy1 = ns_ssa->sy + 1; sz1 = ns_ssa->sz + 1; + + // Setup the phases of the workplan for locals + ssa_phaseCt = sz1*sy1*sx1; + if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { + k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); + ssa_phaseLen = k_ssa_phaseLen.view(); + k_ssa_phaseOff = DAT::tdual_int_1d_3("NPairSSAKokkos:ssa_phaseOff",ssa_phaseCt); + ssa_phaseOff = k_ssa_phaseOff.view(); + } + int workPhase = 0; + for (int zoff = sz1 - 1; zoff >= 0; --zoff) { + for (int yoff = sy1 - 1; yoff >= 0; --yoff) { + for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + ssa_phaseOff(workPhase, 0) = xoff; + ssa_phaseOff(workPhase, 1) = yoff; + ssa_phaseOff(workPhase, 2) = zoff; + workPhase++; + } + } + } + } /* ---------------------------------------------------------------------- */ @@ -208,18 +237,11 @@ void NPairSSAKokkos::build(NeighList *list_) const int nlocal = includegroup?atom->nfirst:atom->nlocal; int nl_size; - ssa_phaseCt = sz1*sy1*sx1; + int xbinCt = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; + int ybinCt = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; + int zbinCt = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; + int phaseLenEstimate = xbinCt*ybinCt*zbinCt; - int xbin = (lbinxhi - lbinxlo + sx1 - 1) / sx1 + 1; - int ybin = (lbinyhi - lbinylo + sy1 - 1) / sy1 + 1; - int zbin = (lbinzhi - lbinzlo + sz1 - 1) / sz1 + 1; - int phaseLenEstimate = xbin*ybin*zbin; - int gphaseLenEstimate = 1; //FIXME make this 4 eventually - - if (ssa_phaseCt > (int) k_ssa_phaseLen.dimension_0()) { - k_ssa_phaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_phaseLen",ssa_phaseCt); - ssa_phaseLen = k_ssa_phaseLen.view(); - } if ((ssa_phaseCt > (int) k_ssa_itemLoc.dimension_0()) || (phaseLenEstimate > (int) k_ssa_itemLoc.dimension_1())) { k_ssa_itemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_itemLoc",ssa_phaseCt,phaseLenEstimate); @@ -228,18 +250,6 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_itemLen = k_ssa_itemLen.view(); } - if (ssa_gphaseCt > (int) k_ssa_gphaseLen.dimension_0()) { - k_ssa_gphaseLen = DAT::tdual_int_1d("NPairSSAKokkos:ssa_gphaseLen",ssa_gphaseCt); - ssa_gphaseLen = k_ssa_gphaseLen.view(); - } - if ((ssa_gphaseCt > (int) k_ssa_gitemLoc.dimension_0()) || - (gphaseLenEstimate > (int) k_ssa_gitemLoc.dimension_1())) { - k_ssa_gitemLoc = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLoc",ssa_gphaseCt,gphaseLenEstimate); - ssa_gitemLoc = k_ssa_gitemLoc.view(); - k_ssa_gitemLen = DAT::tdual_int_2d("NPairSSAKokkos::ssa_gitemLen",ssa_gphaseCt,gphaseLenEstimate); - ssa_gitemLen = k_ssa_gitemLen.view(); - } - { // Preflight the neighbor list workplan const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); @@ -247,11 +257,11 @@ void NPairSSAKokkos::build(NeighList *list_) const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); int inum = 0; - int workPhase = 0; - // loop over bins with local atoms, storing half of the neighbors - for (int zoff = sz1 - 1; zoff >= 0; --zoff) { - for (int yoff = sy1 - 1; yoff >= 0; --yoff) { - for (int xoff = sx1 - 1; xoff >= 0; --xoff) { + // loop over bins with local atoms, counting half of the neighbors + for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + int zoff = ssa_phaseOff(workPhase, 2); + int yoff = ssa_phaseOff(workPhase, 1); + int xoff = ssa_phaseOff(workPhase, 0); int workItem = 0; for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { @@ -308,9 +318,7 @@ fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. max ); #endif // record where workPhase ends - ssa_phaseLen(workPhase++) = workItem; - } - } + ssa_phaseLen(workPhase) = workItem; } #ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" @@ -343,6 +351,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_nstencil_ssa.view(), ssa_phaseCt, k_ssa_phaseLen.view(), + k_ssa_phaseOff.view(), k_ssa_itemLoc.view(), k_ssa_itemLen.view(), ssa_gphaseCt, @@ -410,7 +419,17 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); Kokkos::parallel_for(nall, f); #endif - data.build_locals(firstTry, comm->me); + // loop over bins with local atoms, storing half of the neighbors +#ifdef USE_LAMBDA_BUILD + Kokkos::parallel_for(ssa_phaseCt, LAMMPS_LAMBDA (const int workPhase) { + data.build_locals_onePhase(firstTry, comm->me, workPhase); + }); +#else + NPairSSAKokkosBuildFunctor f(data, firstTry, comm->me); + Kokkos::parallel_for(ssa_phaseCt, f); +#endif + data.neigh_list.inum = ssa_itemLoc(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1) + + ssa_itemLen(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1); data.build_ghosts(); firstTry = false; @@ -451,20 +470,16 @@ fprintf(stdout, "Fina%03d %6d inum %6d gnum, total used %6d, allocated %6d\n" template -void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me) +void NPairSSAKokkosExecute::build_locals_onePhase(const bool firstTry, int me, int workPhase) const { const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; int which = 0; - int inum = 0; - int workPhase = 0; - // loop over bins with local atoms, storing half of the neighbors - for (int zoff = sz1 - 1; zoff >= 0; --zoff) { - for (int yoff = sy1 - 1; yoff >= 0; --yoff) { - for (int xoff = sx1 - 1; xoff >= 0; --xoff) { - int workItem = 0; - int skippedItems = 0; -// inum = d_ssa_itemLoc(workPhase, workItem); // get where workPhase starts in ilist + int zoff = d_ssa_phaseOff(workPhase, 2); + int yoff = d_ssa_phaseOff(workPhase, 1); + int xoff = d_ssa_phaseOff(workPhase, 0); + int workItem = 0; + int skippedItems = 0; for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { for (int xbin = lbinxlo + xoff - sx1 + 1; xbin < lbinxhi; xbin += sx1) { @@ -474,21 +489,7 @@ void NPairSSAKokkosExecute::build_locals(const bool firstTry, int me continue; } int inum_start = d_ssa_itemLoc(workPhase, workItem + skippedItems); -#ifdef DEBUG_SSA_BUILD_LOCALS - if (inum > inum_start) { // This shouldn't happen! -fprintf(stdout, "Rank%03d workphase (%2d,%3d,%3d): inum = %4d, but ssa_itemLoc = %4d OVERFLOW\n" - ,me - ,workPhase - ,workItem - ,workItem + skippedItems - ,inum - ,d_ssa_itemLoc(workPhase, workItem + skippedItems) -); - inum_start = inum; - } else -#endif - inum = inum_start; - // d_ssa_itemLoc(workPhase, workItem) = inum; // record where workItem actually starts in ilist + int inum = inum_start; for (int subphase = 0; subphase < 4; subphase++) { int s_ybin = ybin + ((subphase & 0x2) ? sy1 - 1 : 0); @@ -600,23 +601,7 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % d_ssa_itemLen(workPhase,workItem++) = 0; } } - ++workPhase; - } - } - } -#ifdef DEBUG_SSA_BUILD_LOCALS -fprintf(stdout, "Totl%03d %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" - ,me - ,workPhase - ,inum - ,nlocal*4 - ,inum / (double) workPhase -); -#endif -//FIXME if (ssa_phaseCt != workPhase) error->one(FLERR,"ssa_phaseCt was wrong"); - - neigh_list.inum = inum; } diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 2c2ae15fb8..62c4135cc7 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -41,9 +41,11 @@ class NPairSSAKokkos : public NPair { // SSA Work plan data structures int ssa_phaseCt; DAT::tdual_int_1d k_ssa_phaseLen; + DAT::tdual_int_1d_3 k_ssa_phaseOff; DAT::tdual_int_2d k_ssa_itemLoc; DAT::tdual_int_2d k_ssa_itemLen; typename AT::t_int_1d ssa_phaseLen; + typename AT::t_int_1d_3 ssa_phaseOff; typename AT::t_int_2d ssa_itemLoc; typename AT::t_int_2d ssa_itemLen; @@ -175,6 +177,7 @@ class NPairSSAKokkosExecute // SSA Work plan data structures int ssa_phaseCt; typename AT::t_int_1d d_ssa_phaseLen; + typename AT::t_int_1d_3_const d_ssa_phaseOff; typename AT::t_int_2d d_ssa_itemLoc; typename AT::t_int_2d d_ssa_itemLen; int ssa_gphaseCt; @@ -198,6 +201,7 @@ class NPairSSAKokkosExecute const typename AT::t_int_1d &_d_nstencil_ssa, const int _ssa_phaseCt, const typename AT::t_int_1d &_d_ssa_phaseLen, + const typename AT::t_int_1d_3 &_d_ssa_phaseOff, const typename AT::t_int_2d &_d_ssa_itemLoc, const typename AT::t_int_2d &_d_ssa_itemLen, const int _ssa_gphaseCt, @@ -242,6 +246,7 @@ class NPairSSAKokkosExecute d_stencil(_d_stencil),d_stencilxyz(_d_stencilxyz),d_nstencil_ssa(_d_nstencil_ssa), ssa_phaseCt(_ssa_phaseCt), d_ssa_phaseLen(_d_ssa_phaseLen), + d_ssa_phaseOff(_d_ssa_phaseOff), d_ssa_itemLoc(_d_ssa_itemLoc), d_ssa_itemLen(_d_ssa_itemLen), ssa_gphaseCt(_ssa_gphaseCt), @@ -289,7 +294,9 @@ class NPairSSAKokkosExecute ~NPairSSAKokkosExecute() {neigh_list.copymode = 1;}; - void build_locals(const bool firstTry, int me); + KOKKOS_FUNCTION + void build_locals_onePhase(const bool firstTry, int me, int workPhase) const; + void build_ghosts(); KOKKOS_INLINE_FUNCTION @@ -344,6 +351,24 @@ class NPairSSAKokkosExecute }; +template +struct NPairSSAKokkosBuildFunctor { + typedef DeviceType device_type; + + const NPairSSAKokkosExecute c; + const bool firstTry; + const int me; + + NPairSSAKokkosBuildFunctor(const NPairSSAKokkosExecute &_c, + const bool _firstTry, const int _me):c(_c), + firstTry(_firstTry), me(_me) {}; + + KOKKOS_INLINE_FUNCTION + void operator() (const int & i) const { + c.build_locals_onePhase(firstTry, me, i); + } +}; + } #endif From 178af2ec9e7225daff3ce853af749f6fdb6e58a9 Mon Sep 17 00:00:00 2001 From: Tim Mattox Date: Thu, 6 Apr 2017 03:53:57 -0400 Subject: [PATCH 234/439] USER-DPD Kokkos: use a parallel_for() to build the ghosts workplan for SSA --- src/KOKKOS/npair_ssa_kokkos.cpp | 47 +++++++++++++-------------------- src/KOKKOS/npair_ssa_kokkos.h | 25 +++--------------- 2 files changed, 23 insertions(+), 49 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 2b33256599..ba4bc9171c 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -333,7 +333,10 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu } // count how many ghosts might have neighbors, and increase the work plan storage for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { - nl_size += k_gbincount.h_view(workPhase + 1); + int len = k_gbincount.h_view(workPhase + 1); + ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist + ssa_gitemLen(workPhase,0) = len; + nl_size += len; } list->grow(nl_size); // Make special larger SSA neighbor list @@ -415,22 +418,19 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu Kokkos::deep_copy(data.resize, data.h_resize); Kokkos::deep_copy(data.new_maxneighs, data.h_new_maxneighs); -#ifdef NOTYET - NPairSSAKokkosBuildFunctor f(data,atoms_per_bin*5*sizeof(X_FLOAT)); - Kokkos::parallel_for(nall, f); -#endif // loop over bins with local atoms, storing half of the neighbors -#ifdef USE_LAMBDA_BUILD Kokkos::parallel_for(ssa_phaseCt, LAMMPS_LAMBDA (const int workPhase) { data.build_locals_onePhase(firstTry, comm->me, workPhase); }); -#else - NPairSSAKokkosBuildFunctor f(data, firstTry, comm->me); - Kokkos::parallel_for(ssa_phaseCt, f); -#endif data.neigh_list.inum = ssa_itemLoc(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1) + ssa_itemLen(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1); - data.build_ghosts(); + + // loop over AIR ghost atoms, storing their local neighbors + Kokkos::parallel_for(ssa_gphaseCt, LAMMPS_LAMBDA (const int workPhase) { + data.build_ghosts_onePhase(workPhase); + }); + data.neigh_list.gnum = ssa_gitemLoc(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) + + ssa_gitemLen(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; firstTry = false; DeviceType::fence(); @@ -606,34 +606,27 @@ fprintf(stdout, "Phas%03d phase %3d used %6d inums, workItems = %3d, skipped = % template -void NPairSSAKokkosExecute::build_ghosts() +void NPairSSAKokkosExecute::build_ghosts_onePhase(int workPhase) const { - int n = 0; + const typename ArrayTypes::t_int_1d_const_um stencil = d_stencil; int which = 0; - int inum = neigh_list.inum; - int gnum = 0; - // loop over AIR ghost atoms, storing their local neighbors // since these are ghosts, must check if stencil bin is out of bounds - for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int airnum = workPhase + 1; //FIXME for now, there is only 1 workItem for each ghost AIR int workItem; for (workItem = 0; workItem < 1; ++workItem) { - d_ssa_gitemLoc(workPhase, workItem) = inum + gnum; // record where workItem starts in ilist + int gNdx = d_ssa_gitemLoc(workPhase, workItem); // record where workItem starts in ilist for (int il = 0; il < c_gbincount(airnum); ++il) { const int i = c_gbins(airnum, il); - n = 0; + int n = 0; - const AtomNeighbors neighbors_i = neigh_list.get_neighbors(inum + gnum); + const AtomNeighbors neighbors_i = neigh_list.get_neighbors(gNdx); const X_FLOAT xtmp = x(i, 0); const X_FLOAT ytmp = x(i, 1); const X_FLOAT ztmp = x(i, 2); const int itype = type(i); - const typename ArrayTypes::t_int_1d_const_um stencil - = d_stencil; - int loc[3]; const int ibin = coord2bin(x(i, 0), x(i, 1), x(i, 2), &(loc[0])); @@ -686,8 +679,8 @@ void NPairSSAKokkosExecute::build_ghosts() } if (n > 0) { - neigh_list.d_numneigh(inum + gnum) = n; - neigh_list.d_ilist(inum + (gnum++)) = i; + neigh_list.d_numneigh(gNdx) = n; + neigh_list.d_ilist(gNdx++) = i; if(n > neigh_list.maxneighs) { resize() = 1; if(n > new_maxneighs()) Kokkos::atomic_fetch_max(&new_maxneighs(),n); @@ -695,12 +688,10 @@ void NPairSSAKokkosExecute::build_ghosts() } } // record where workItem ends in ilist - d_ssa_gitemLen(workPhase,workItem) = inum + gnum - d_ssa_gitemLoc(workPhase,workItem); + d_ssa_gitemLen(workPhase,workItem) = gNdx - d_ssa_gitemLoc(workPhase,workItem); // if (d_ssa_gitemLen(workPhase,workItem) > 0) workItem++; } d_ssa_gphaseLen(workPhase) = workItem; - } - neigh_list.gnum = gnum; } } diff --git a/src/KOKKOS/npair_ssa_kokkos.h b/src/KOKKOS/npair_ssa_kokkos.h index 62c4135cc7..98046feba8 100644 --- a/src/KOKKOS/npair_ssa_kokkos.h +++ b/src/KOKKOS/npair_ssa_kokkos.h @@ -275,7 +275,7 @@ class NPairSSAKokkosExecute bboxlo[0] = _bboxlo[0]; bboxlo[1] = _bboxlo[1]; bboxlo[2] = _bboxlo[2]; bboxhi[0] = _bboxhi[0]; bboxhi[1] = _bboxhi[1]; bboxhi[2] = _bboxhi[2]; - resize = typename AT::t_int_scalar("NeighborKokkosFunctor::resize"); + resize = typename AT::t_int_scalar("NPairSSAKokkosExecute::resize"); #ifndef KOKKOS_USE_CUDA_UVM h_resize = Kokkos::create_mirror_view(resize); #else @@ -283,7 +283,7 @@ class NPairSSAKokkosExecute #endif h_resize() = 1; new_maxneighs = typename AT:: - t_int_scalar("NeighborKokkosFunctor::new_maxneighs"); + t_int_scalar("NPairSSAKokkosExecute::new_maxneighs"); #ifndef KOKKOS_USE_CUDA_UVM h_new_maxneighs = Kokkos::create_mirror_view(new_maxneighs); #else @@ -297,7 +297,8 @@ class NPairSSAKokkosExecute KOKKOS_FUNCTION void build_locals_onePhase(const bool firstTry, int me, int workPhase) const; - void build_ghosts(); + KOKKOS_FUNCTION + void build_ghosts_onePhase(int workPhase) const; KOKKOS_INLINE_FUNCTION int coord2bin(const X_FLOAT & x,const X_FLOAT & y,const X_FLOAT & z, int* i) const @@ -351,24 +352,6 @@ class NPairSSAKokkosExecute }; -template -struct NPairSSAKokkosBuildFunctor { - typedef DeviceType device_type; - - const NPairSSAKokkosExecute c; - const bool firstTry; - const int me; - - NPairSSAKokkosBuildFunctor(const NPairSSAKokkosExecute &_c, - const bool _firstTry, const int _me):c(_c), - firstTry(_firstTry), me(_me) {}; - - KOKKOS_INLINE_FUNCTION - void operator() (const int & i) const { - c.build_locals_onePhase(firstTry, me, i); - } -}; - } #endif From 035d0a80d7bc8375886c3c6989a85c1bda12de67 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 10 Apr 2017 16:38:58 -0600 Subject: [PATCH 235/439] Reducing memory churn in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 56 +++++++++++++++++++++--------- src/KOKKOS/pair_exp6_rx_kokkos.h | 4 +++ 2 files changed, 44 insertions(+), 16 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 5c74cba8c7..312f1c6076 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -187,22 +187,25 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) { const int np_total = nlocal + atom->nghost; - PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); - PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); - PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); - PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); - PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); - PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); - PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); - PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); - PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); - PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); - PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); - PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); - PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); - PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); - PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); - PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); + if (np_total > PairExp6ParamData.epsilon1.dimension_0()) { + PairExp6ParamData.epsilon1 = typename AT::t_float_1d("PairExp6ParamData.epsilon1" ,np_total); + PairExp6ParamData.alpha1 = typename AT::t_float_1d("PairExp6ParamData.alpha1" ,np_total); + PairExp6ParamData.rm1 = typename AT::t_float_1d("PairExp6ParamData.rm1" ,np_total); + PairExp6ParamData.mixWtSite1 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1" ,np_total); + PairExp6ParamData.epsilon2 = typename AT::t_float_1d("PairExp6ParamData.epsilon2" ,np_total); + PairExp6ParamData.alpha2 = typename AT::t_float_1d("PairExp6ParamData.alpha2" ,np_total); + PairExp6ParamData.rm2 = typename AT::t_float_1d("PairExp6ParamData.rm2" ,np_total); + PairExp6ParamData.mixWtSite2 = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2" ,np_total); + PairExp6ParamData.epsilonOld1 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld1" ,np_total); + PairExp6ParamData.alphaOld1 = typename AT::t_float_1d("PairExp6ParamData.alphaOld1" ,np_total); + PairExp6ParamData.rmOld1 = typename AT::t_float_1d("PairExp6ParamData.rmOld1" ,np_total); + PairExp6ParamData.mixWtSite1old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite1old",np_total); + PairExp6ParamData.epsilonOld2 = typename AT::t_float_1d("PairExp6ParamData.epsilonOld2" ,np_total); + PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); + PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); + PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); + } else + Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); #ifdef KOKKOS_HAVE_CUDA Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); @@ -352,6 +355,27 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) //printf("PairExp6rxKokkos::compute %f %f\n", getElapsedTime(t_start, t_stop), getElapsedTime(t_mix_start, t_mix_stop)); } +template +KOKKOS_INLINE_FUNCTION +void PairExp6rxKokkos::operator()(TagPairExp6rxZeroMixingWeights, const int &i) const { + PairExp6ParamData.epsilon1[i] = 0.0; + PairExp6ParamData.alpha1[i] = 0.0; + PairExp6ParamData.rm1[i] = 0.0; + PairExp6ParamData.mixWtSite1[i] = 0.0; + PairExp6ParamData.epsilon2[i] = 0.0; + PairExp6ParamData.alpha2[i] = 0.0; + PairExp6ParamData.rm2[i] = 0.0; + PairExp6ParamData.mixWtSite2[i] = 0.0; + PairExp6ParamData.epsilonOld1[i] = 0.0; + PairExp6ParamData.alphaOld1[i] = 0.0; + PairExp6ParamData.rmOld1[i] = 0.0; + PairExp6ParamData.mixWtSite1old[i] = 0.0; + PairExp6ParamData.epsilonOld2[i] = 0.0; + PairExp6ParamData.alphaOld2[i] = 0.0; + PairExp6ParamData.rmOld2[i] = 0.0; + PairExp6ParamData.mixWtSite2old[i] = 0.0; +} + template KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxgetMixingWeights, const int &i) const { diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 9f38732c32..5e9fb4e3e3 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -52,6 +52,7 @@ struct PairExp6ParamDataTypeKokkos {} }; +struct TagPairExp6rxZeroMixingWeights{}; struct TagPairExp6rxgetMixingWeights{}; template @@ -76,6 +77,9 @@ class PairExp6rxKokkos : public PairExp6rx { void coeff(int, char **); void init_style(); + KOKKOS_INLINE_FUNCTION + void operator()(TagPairExp6rxZeroMixingWeights, const int&) const; + KOKKOS_INLINE_FUNCTION void operator()(TagPairExp6rxgetMixingWeights, const int&) const; From 6c0b6918821ac738327b0aee398873546a929340 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 11 Apr 2017 09:12:46 -0600 Subject: [PATCH 236/439] Removing more memory churn in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 67 ++++++++++++++++++++---------- src/KOKKOS/pair_exp6_rx_kokkos.h | 24 +++++++++++ 2 files changed, 69 insertions(+), 22 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 312f1c6076..51cf1a72e7 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -204,6 +204,29 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.alphaOld2 = typename AT::t_float_1d("PairExp6ParamData.alphaOld2" ,np_total); PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); + + PairExp6ParamDataVect.epsilon = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon" ,np_total);; + PairExp6ParamDataVect.rm3 = typename AT::t_float_1d("PairExp6ParamDataVect.rm3" ,np_total);; + PairExp6ParamDataVect.alpha = typename AT::t_float_1d("PairExp6ParamDataVect.alpha" ,np_total);; + PairExp6ParamDataVect.xMolei = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei" ,np_total);; + PairExp6ParamDataVect.epsilon_old = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon_old" ,np_total);; + PairExp6ParamDataVect.rm3_old = typename AT::t_float_1d("PairExp6ParamDataVect.rm3_old" ,np_total);; + PairExp6ParamDataVect.alpha_old = typename AT::t_float_1d("PairExp6ParamDataVect.alpha_old" ,np_total);; + PairExp6ParamDataVect.xMolei_old = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei_old" ,np_total);; + PairExp6ParamDataVect.fractionOFA = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFA" ,np_total);; + PairExp6ParamDataVect.fraction1 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction1" ,np_total);; + PairExp6ParamDataVect.fraction2 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction2" ,np_total);; + PairExp6ParamDataVect.nMoleculesOFA = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFA" ,np_total);; + PairExp6ParamDataVect.nMolecules1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules1" ,np_total);; + PairExp6ParamDataVect.nMolecules2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules2" ,np_total);; + PairExp6ParamDataVect.nTotal = typename AT::t_float_1d("PairExp6ParamDataVect.nTotal" ,np_total);; + PairExp6ParamDataVect.fractionOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFAold" ,np_total);; + PairExp6ParamDataVect.fractionOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld1" ,np_total);; + PairExp6ParamDataVect.fractionOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld2" ,np_total);; + PairExp6ParamDataVect.nMoleculesOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFAold",np_total);; + PairExp6ParamDataVect.nMoleculesOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld1" ,np_total);; + PairExp6ParamDataVect.nMoleculesOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld2" ,np_total);; + PairExp6ParamDataVect.nTotalold = typename AT::t_float_1d("PairExp6ParamDataVect.nTotalold" ,np_total);; } else Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); @@ -2094,31 +2117,31 @@ template void PairExp6rxKokkos::getMixingWeightsVect(const int np_total, int errorFlag, ArrayT &epsilon1, ArrayT &alpha1, ArrayT &rm1, ArrayT &mixWtSite1, ArrayT &epsilon2, ArrayT &alpha2, ArrayT &rm2, ArrayT &mixWtSite2, ArrayT &epsilon1_old, ArrayT &alpha1_old, ArrayT &rm1_old, ArrayT &mixWtSite1old, ArrayT &epsilon2_old, ArrayT &alpha2_old, ArrayT &rm2_old, ArrayT &mixWtSite2old) const { - ArrayT epsilon("PairExp6ParamData.epsilon", np_total); - ArrayT rm3("PairExp6ParamData.rm3", np_total); - ArrayT alpha("PairExp6ParamData.alpha", np_total); - ArrayT xMolei("PairExp6ParamData.xMolei", np_total); + ArrayT epsilon = PairExp6ParamDataVect.epsilon ; + ArrayT rm3 = PairExp6ParamDataVect.rm3 ; + ArrayT alpha = PairExp6ParamDataVect.alpha ; + ArrayT xMolei = PairExp6ParamDataVect.xMolei ; - ArrayT epsilon_old("PairExp6ParamData.epsilon_old", np_total); - ArrayT rm3_old("PairExp6ParamData.rm3_old", np_total); - ArrayT alpha_old("PairExp6ParamData.alpha_old", np_total); - ArrayT xMolei_old("PairExp6ParamData.xMolei_old", np_total); + ArrayT epsilon_old = PairExp6ParamDataVect.epsilon_old ; + ArrayT rm3_old = PairExp6ParamDataVect.rm3_old ; + ArrayT alpha_old = PairExp6ParamDataVect.alpha_old ; + ArrayT xMolei_old = PairExp6ParamDataVect.xMolei_old ; - ArrayT fractionOFA("PairExp6ParamData.fractionOFA", np_total); - ArrayT fraction1("PairExp6ParamData.fraction1", np_total); - ArrayT fraction2("PairExp6ParamData.fraction2", np_total); - ArrayT nMoleculesOFA("PairExp6ParamData.nMoleculesOFA", np_total); - ArrayT nMolecules1("PairExp6ParamData.nMolecules1", np_total); - ArrayT nMolecules2("PairExp6ParamData.nMolecules2", np_total); - ArrayT nTotal("PairExp6ParamData.nTotal", np_total); + ArrayT fractionOFA = PairExp6ParamDataVect.fractionOFA ; + ArrayT fraction1 = PairExp6ParamDataVect.fraction1 ; + ArrayT fraction2 = PairExp6ParamDataVect.fraction2 ; + ArrayT nMoleculesOFA = PairExp6ParamDataVect.nMoleculesOFA ; + ArrayT nMolecules1 = PairExp6ParamDataVect.nMolecules1 ; + ArrayT nMolecules2 = PairExp6ParamDataVect.nMolecules2 ; + ArrayT nTotal = PairExp6ParamDataVect.nTotal ; - ArrayT fractionOFAold("PairExp6ParamData.fractionOFAold", np_total); - ArrayT fractionOld1("PairExp6ParamData.fractionOld1", np_total); - ArrayT fractionOld2("PairExp6ParamData.fractionOld2", np_total); - ArrayT nMoleculesOFAold("PairExp6ParamData.nMoleculesOFAold", np_total); - ArrayT nMoleculesOld1("PairExp6ParamData.nMoleculesOld1", np_total); - ArrayT nMoleculesOld2("PairExp6ParamData.nMoleculesOld2", np_total); - ArrayT nTotalold("PairExp6ParamData.nTotalold", np_total); + ArrayT fractionOFAold = PairExp6ParamDataVect.fractionOFAold ; + ArrayT fractionOld1 = PairExp6ParamDataVect.fractionOld1 ; + ArrayT fractionOld2 = PairExp6ParamDataVect.fractionOld2 ; + ArrayT nMoleculesOFAold = PairExp6ParamDataVect.nMoleculesOFAold; + ArrayT nMoleculesOld1 = PairExp6ParamDataVect.nMoleculesOld1 ; + ArrayT nMoleculesOld2 = PairExp6ParamDataVect.nMoleculesOld2 ; + ArrayT nTotalold = PairExp6ParamDataVect.nTotalold ; int errorFlag1 = 0, errorFlag2 = 0; diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 5e9fb4e3e3..09283662a2 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -52,6 +52,29 @@ struct PairExp6ParamDataTypeKokkos {} }; +template +struct PairExp6ParamDataTypeKokkosVect +{ + typedef ArrayTypes AT; + + typename AT::t_float_1d epsilon, rm3, alpha, xMolei, epsilon_old, rm3_old, + alpha_old, xMolei_old, fractionOFA, fraction1, + fraction2, nMoleculesOFA, nMolecules1, nMolecules2, + nTotal, fractionOFAold, fractionOld1, fractionOld2, + nMoleculesOFAold, nMoleculesOld1, nMoleculesOld2, + nTotalold; + + // Default constructor -- nullify everything. + PairExp6ParamDataTypeKokkosVect(void) + : epsilon(NULL), rm3(NULL), alpha(NULL), xMolei(NULL), epsilon_old(NULL), rm3_old(NULL), + alpha_old(NULL), xMolei_old(NULL), fractionOFA(NULL), fraction1(NULL), + fraction2(NULL), nMoleculesOFA(NULL), nMolecules1(NULL), nMolecules2(NULL), + nTotal(NULL), fractionOFAold(NULL), fractionOld1(NULL), fractionOld2(NULL), + nMoleculesOFAold(NULL), nMoleculesOld1(NULL), nMoleculesOld2(NULL), + nTotalold(NULL) + {} +}; + struct TagPairExp6rxZeroMixingWeights{}; struct TagPairExp6rxgetMixingWeights{}; @@ -148,6 +171,7 @@ class PairExp6rxKokkos : public PairExp6rx { typename AT::t_int_1d_randomread d_numneigh; PairExp6ParamDataTypeKokkos PairExp6ParamData; + PairExp6ParamDataTypeKokkosVect PairExp6ParamDataVect; void allocate(); DAT::tdual_int_1d k_mol2param; // mapping from molecule to parameters From ca4619e22791294cb7e63a0043869504350772ed Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 11 Apr 2017 09:14:21 -0600 Subject: [PATCH 237/439] Fix format issue in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 44 +++++++++++++++--------------- 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 51cf1a72e7..5b84f09fd6 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -205,28 +205,28 @@ void PairExp6rxKokkos::compute(int eflag_in, int vflag_in) PairExp6ParamData.rmOld2 = typename AT::t_float_1d("PairExp6ParamData.rmOld2" ,np_total); PairExp6ParamData.mixWtSite2old = typename AT::t_float_1d("PairExp6ParamData.mixWtSite2old",np_total); - PairExp6ParamDataVect.epsilon = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon" ,np_total);; - PairExp6ParamDataVect.rm3 = typename AT::t_float_1d("PairExp6ParamDataVect.rm3" ,np_total);; - PairExp6ParamDataVect.alpha = typename AT::t_float_1d("PairExp6ParamDataVect.alpha" ,np_total);; - PairExp6ParamDataVect.xMolei = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei" ,np_total);; - PairExp6ParamDataVect.epsilon_old = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon_old" ,np_total);; - PairExp6ParamDataVect.rm3_old = typename AT::t_float_1d("PairExp6ParamDataVect.rm3_old" ,np_total);; - PairExp6ParamDataVect.alpha_old = typename AT::t_float_1d("PairExp6ParamDataVect.alpha_old" ,np_total);; - PairExp6ParamDataVect.xMolei_old = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei_old" ,np_total);; - PairExp6ParamDataVect.fractionOFA = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFA" ,np_total);; - PairExp6ParamDataVect.fraction1 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction1" ,np_total);; - PairExp6ParamDataVect.fraction2 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction2" ,np_total);; - PairExp6ParamDataVect.nMoleculesOFA = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFA" ,np_total);; - PairExp6ParamDataVect.nMolecules1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules1" ,np_total);; - PairExp6ParamDataVect.nMolecules2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules2" ,np_total);; - PairExp6ParamDataVect.nTotal = typename AT::t_float_1d("PairExp6ParamDataVect.nTotal" ,np_total);; - PairExp6ParamDataVect.fractionOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFAold" ,np_total);; - PairExp6ParamDataVect.fractionOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld1" ,np_total);; - PairExp6ParamDataVect.fractionOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld2" ,np_total);; - PairExp6ParamDataVect.nMoleculesOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFAold",np_total);; - PairExp6ParamDataVect.nMoleculesOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld1" ,np_total);; - PairExp6ParamDataVect.nMoleculesOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld2" ,np_total);; - PairExp6ParamDataVect.nTotalold = typename AT::t_float_1d("PairExp6ParamDataVect.nTotalold" ,np_total);; + PairExp6ParamDataVect.epsilon = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon" ,np_total); + PairExp6ParamDataVect.rm3 = typename AT::t_float_1d("PairExp6ParamDataVect.rm3" ,np_total); + PairExp6ParamDataVect.alpha = typename AT::t_float_1d("PairExp6ParamDataVect.alpha" ,np_total); + PairExp6ParamDataVect.xMolei = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei" ,np_total); + PairExp6ParamDataVect.epsilon_old = typename AT::t_float_1d("PairExp6ParamDataVect.epsilon_old" ,np_total); + PairExp6ParamDataVect.rm3_old = typename AT::t_float_1d("PairExp6ParamDataVect.rm3_old" ,np_total); + PairExp6ParamDataVect.alpha_old = typename AT::t_float_1d("PairExp6ParamDataVect.alpha_old" ,np_total); + PairExp6ParamDataVect.xMolei_old = typename AT::t_float_1d("PairExp6ParamDataVect.xMolei_old" ,np_total); + PairExp6ParamDataVect.fractionOFA = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFA" ,np_total); + PairExp6ParamDataVect.fraction1 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction1" ,np_total); + PairExp6ParamDataVect.fraction2 = typename AT::t_float_1d("PairExp6ParamDataVect.fraction2" ,np_total); + PairExp6ParamDataVect.nMoleculesOFA = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFA" ,np_total); + PairExp6ParamDataVect.nMolecules1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules1" ,np_total); + PairExp6ParamDataVect.nMolecules2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMolecules2" ,np_total); + PairExp6ParamDataVect.nTotal = typename AT::t_float_1d("PairExp6ParamDataVect.nTotal" ,np_total); + PairExp6ParamDataVect.fractionOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOFAold" ,np_total); + PairExp6ParamDataVect.fractionOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld1" ,np_total); + PairExp6ParamDataVect.fractionOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.fractionOld2" ,np_total); + PairExp6ParamDataVect.nMoleculesOFAold = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOFAold",np_total); + PairExp6ParamDataVect.nMoleculesOld1 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld1" ,np_total); + PairExp6ParamDataVect.nMoleculesOld2 = typename AT::t_float_1d("PairExp6ParamDataVect.nMoleculesOld2" ,np_total); + PairExp6ParamDataVect.nTotalold = typename AT::t_float_1d("PairExp6ParamDataVect.nTotalold" ,np_total); } else Kokkos::parallel_for(Kokkos::RangePolicy(0,np_total),*this); From 36cbe439780dc8b44ecbb25036327853033aab68 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 6 Jun 2017 10:51:26 -0600 Subject: [PATCH 238/439] Fixing some CUDA runtime issues in npair_ssa_kokkos --- src/KOKKOS/npair_ssa_kokkos.cpp | 100 +++++++++++++++++++++++--------- 1 file changed, 74 insertions(+), 26 deletions(-) diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index ba4bc9171c..0c3a5985ff 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -149,17 +149,21 @@ void NPairSSAKokkos::copy_stencil_info() k_ssa_phaseOff = DAT::tdual_int_1d_3("NPairSSAKokkos:ssa_phaseOff",ssa_phaseCt); ssa_phaseOff = k_ssa_phaseOff.view(); } + auto h_ssa_phaseOff = k_ssa_phaseOff.h_view; + k_ssa_phaseOff.sync(); int workPhase = 0; for (int zoff = sz1 - 1; zoff >= 0; --zoff) { for (int yoff = sy1 - 1; yoff >= 0; --yoff) { for (int xoff = sx1 - 1; xoff >= 0; --xoff) { - ssa_phaseOff(workPhase, 0) = xoff; - ssa_phaseOff(workPhase, 1) = yoff; - ssa_phaseOff(workPhase, 2) = zoff; + h_ssa_phaseOff(workPhase, 0) = xoff; + h_ssa_phaseOff(workPhase, 1) = yoff; + h_ssa_phaseOff(workPhase, 2) = zoff; workPhase++; } } } + k_ssa_phaseOff.modify(); + k_ssa_phaseOff.sync(); } @@ -250,8 +254,25 @@ void NPairSSAKokkos::build(NeighList *list_) ssa_itemLen = k_ssa_itemLen.view(); } + k_ssa_itemLoc.sync(); + k_ssa_itemLen.sync(); + k_ssa_gitemLoc.sync(); + k_ssa_gitemLen.sync(); + k_ssa_phaseOff.sync(); + k_ssa_phaseLen.sync(); + k_ssa_gphaseLen.sync(); + auto h_ssa_itemLoc = k_ssa_itemLoc.h_view; + auto h_ssa_itemLen = k_ssa_itemLen.h_view; + auto h_ssa_gitemLoc = k_ssa_gitemLoc.h_view; + auto h_ssa_gitemLen = k_ssa_gitemLen.h_view; + auto h_ssa_phaseOff = k_ssa_phaseOff.h_view; + auto h_ssa_phaseLen = k_ssa_phaseLen.h_view; + auto h_ssa_gphaseLen = k_ssa_gphaseLen.h_view; + { // Preflight the neighbor list workplan const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); + k_bincount.sync(); + auto h_bincount = k_bincount.h_view; const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); @@ -259,9 +280,9 @@ void NPairSSAKokkos::build(NeighList *list_) // loop over bins with local atoms, counting half of the neighbors for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { - int zoff = ssa_phaseOff(workPhase, 2); - int yoff = ssa_phaseOff(workPhase, 1); - int xoff = ssa_phaseOff(workPhase, 0); + int zoff = h_ssa_phaseOff(workPhase, 2); + int yoff = h_ssa_phaseOff(workPhase, 1); + int xoff = h_ssa_phaseOff(workPhase, 0); int workItem = 0; for (int zbin = lbinzlo + zoff; zbin < lbinzhi; zbin += sz1) { for (int ybin = lbinylo + yoff - sy1 + 1; ybin < lbinyhi; ybin += sy1) { @@ -276,14 +297,14 @@ void NPairSSAKokkos::build(NeighList *list_) if ((s_xbin < lbinxlo) || (s_xbin >= lbinxhi)) continue; const int ibin = zbin*mbiny*mbinx + s_ybin*mbinx + s_xbin; - const int ibinCt = c_bincount(ibin); + const int ibinCt = h_bincount(ibin); if (ibinCt > 0) { int base_n = 0; bool include_same = false; // count all local atoms in the current stencil "subphase" as potential neighbors for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { const int jbin = ibin+c_stencil(k); - if (jbin != ibin) base_n += c_bincount(jbin); + if (jbin != ibin) base_n += h_bincount(jbin); else include_same = true; } // Calculate how many ibin particles would have had some neighbors @@ -291,10 +312,10 @@ void NPairSSAKokkos::build(NeighList *list_) else if (include_same) inum += ibinCt - 1; } } - ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist - ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length + h_ssa_itemLoc(workPhase,workItem) = inum_start; // record where workItem starts in ilist + h_ssa_itemLen(workPhase,workItem) = inum - inum_start; // record workItem length #ifdef DEBUG_SSA_BUILD_LOCALS -if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" +if (h_ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3d) inum %d - inum_start %d UNDERFLOW\n" ,comm->me ,workPhase ,workItem @@ -311,14 +332,14 @@ if (ssa_itemLen(workPhase,workItem) < 0) fprintf(stdout, "undr%03d phase (%3d,%3 fprintf(stdout, "phas%03d phase %3d could use %6d inums, expected %6d inums. maxworkItems = %3d, inums/workItems = %g\n" ,comm->me ,workPhase - ,inum - ssa_itemLoc(workPhase, 0) + ,inum - h_ssa_itemLoc(workPhase, 0) ,(nlocal*4 + ssa_phaseCt - 1) / ssa_phaseCt ,workItem - ,(inum - ssa_itemLoc(workPhase, 0)) / (double) workItem + ,(inum - h_ssa_itemLoc(workPhase, 0)) / (double) workItem ); #endif // record where workPhase ends - ssa_phaseLen(workPhase) = workItem; + h_ssa_phaseLen(workPhase) = workItem; } #ifdef DEBUG_SSA_BUILD_LOCALS fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inums/phase = %g\n" @@ -331,15 +352,30 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu #endif nl_size = inum; // record how much space is needed for the local work plan } + // count how many ghosts might have neighbors, and increase the work plan storage for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int len = k_gbincount.h_view(workPhase + 1); - ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist - ssa_gitemLen(workPhase,0) = len; + h_ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist + h_ssa_gitemLen(workPhase,0) = len; nl_size += len; } list->grow(nl_size); // Make special larger SSA neighbor list + k_ssa_itemLoc.modify(); + k_ssa_itemLen.modify(); + k_ssa_gitemLoc.modify(); + k_ssa_gitemLen.modify(); + k_ssa_phaseOff.modify(); + k_ssa_phaseLen.modify(); + k_ssa_itemLoc.sync(); + k_ssa_itemLen.sync(); + k_ssa_gitemLen.sync(); + k_ssa_gitemLoc.sync(); + k_ssa_phaseOff.sync(); + k_ssa_phaseLen.sync(); + k_ssa_gphaseLen.sync(); + NPairSSAKokkosExecute data(*list, k_cutneighsq.view(), @@ -422,15 +458,27 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu Kokkos::parallel_for(ssa_phaseCt, LAMMPS_LAMBDA (const int workPhase) { data.build_locals_onePhase(firstTry, comm->me, workPhase); }); - data.neigh_list.inum = ssa_itemLoc(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1) + - ssa_itemLen(ssa_phaseCt-1,ssa_phaseLen(ssa_phaseCt-1)-1); + k_ssa_itemLoc.modify(); + k_ssa_itemLen.modify(); + k_ssa_phaseLen.modify(); + k_ssa_itemLoc.sync(); + k_ssa_itemLen.sync(); + k_ssa_phaseLen.sync(); + data.neigh_list.inum = h_ssa_itemLoc(ssa_phaseCt-1,h_ssa_phaseLen(ssa_phaseCt-1)-1) + + h_ssa_itemLen(ssa_phaseCt-1,h_ssa_phaseLen(ssa_phaseCt-1)-1); // loop over AIR ghost atoms, storing their local neighbors Kokkos::parallel_for(ssa_gphaseCt, LAMMPS_LAMBDA (const int workPhase) { data.build_ghosts_onePhase(workPhase); }); - data.neigh_list.gnum = ssa_gitemLoc(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) + - ssa_gitemLen(ssa_gphaseCt-1,ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; + k_ssa_gitemLoc.modify(); + k_ssa_gitemLen.modify(); + k_ssa_gphaseLen.modify(); + k_ssa_gitemLoc.sync(); + k_ssa_gitemLen.sync(); + k_ssa_gphaseLen.sync(); + data.neigh_list.gnum = h_ssa_gitemLoc(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) + + h_ssa_gitemLen(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; firstTry = false; DeviceType::fence(); @@ -445,12 +493,12 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu } } - k_ssa_phaseLen.modify(); - k_ssa_itemLoc.modify(); - k_ssa_itemLen.modify(); - k_ssa_gphaseLen.modify(); - k_ssa_gitemLoc.modify(); - k_ssa_gitemLen.modify(); + //k_ssa_phaseLen.modify(); + //k_ssa_itemLoc.modify(); + //k_ssa_itemLen.modify(); + //k_ssa_gphaseLen.modify(); + //k_ssa_gitemLoc.modify(); + //k_ssa_gitemLen.modify(); list->inum = data.neigh_list.inum; //FIXME once the above is in a parallel_for list->gnum = data.neigh_list.gnum; // it will need a deep_copy or something From efe60bf991c69d0cdd0e1f960f060c53abb62457 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 6 Jun 2017 13:10:04 -0600 Subject: [PATCH 239/439] Fixing more CUDA runtime issues --- src/KOKKOS/nbin_ssa_kokkos.cpp | 2 ++ src/KOKKOS/npair_ssa_kokkos.cpp | 8 ++++++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index 6c9e3a3446..f11d7e18ef 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -212,6 +212,8 @@ void NBinSSAKokkos::bin_atoms() }); DeviceType::fence(); } + k_bins.modify(); + k_bincount.modify(); c_bins = bins; // bins won't change until the next bin_atoms //now dispose of the k_binID array diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 0c3a5985ff..368fb1a6ed 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -275,7 +275,11 @@ void NPairSSAKokkos::build(NeighList *list_) auto h_bincount = k_bincount.h_view; const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); + k_stencil.sync(); + auto h_stencil = k_stencil.h_view; const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); + k_nstencil_ssa.sync(); + auto h_nstencil_ssa = k_nstencil_ssa.h_view; int inum = 0; // loop over bins with local atoms, counting half of the neighbors @@ -302,8 +306,8 @@ void NPairSSAKokkos::build(NeighList *list_) int base_n = 0; bool include_same = false; // count all local atoms in the current stencil "subphase" as potential neighbors - for (int k = c_nstencil_ssa(subphase); k < c_nstencil_ssa(subphase+1); k++) { - const int jbin = ibin+c_stencil(k); + for (int k = h_nstencil_ssa(subphase); k < h_nstencil_ssa(subphase+1); k++) { + const int jbin = ibin+h_stencil(k); if (jbin != ibin) base_n += h_bincount(jbin); else include_same = true; } From 520ab26bd966b5fda778b5e30f4cbdeb95d8e842 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 7 Jun 2017 15:07:53 -0600 Subject: [PATCH 240/439] Fixing more CUDA runtime issues --- src/KOKKOS/nbin_ssa_kokkos.cpp | 3 +++ src/KOKKOS/npair_ssa_kokkos.cpp | 9 ++------- 2 files changed, 5 insertions(+), 7 deletions(-) diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp index f11d7e18ef..883ba25b24 100644 --- a/src/KOKKOS/nbin_ssa_kokkos.cpp +++ b/src/KOKKOS/nbin_ssa_kokkos.cpp @@ -216,6 +216,9 @@ void NBinSSAKokkos::bin_atoms() k_bincount.modify(); c_bins = bins; // bins won't change until the next bin_atoms + k_gbins.modify(); + k_gbincount.modify(); + //now dispose of the k_binID array k_binID = DAT::tdual_int_1d("NBinSSAKokkos::binID",0); binID = k_binID.view(); diff --git a/src/KOKKOS/npair_ssa_kokkos.cpp b/src/KOKKOS/npair_ssa_kokkos.cpp index 368fb1a6ed..aec482993d 100644 --- a/src/KOKKOS/npair_ssa_kokkos.cpp +++ b/src/KOKKOS/npair_ssa_kokkos.cpp @@ -260,24 +260,18 @@ void NPairSSAKokkos::build(NeighList *list_) k_ssa_gitemLen.sync(); k_ssa_phaseOff.sync(); k_ssa_phaseLen.sync(); - k_ssa_gphaseLen.sync(); auto h_ssa_itemLoc = k_ssa_itemLoc.h_view; auto h_ssa_itemLen = k_ssa_itemLen.h_view; auto h_ssa_gitemLoc = k_ssa_gitemLoc.h_view; auto h_ssa_gitemLen = k_ssa_gitemLen.h_view; auto h_ssa_phaseOff = k_ssa_phaseOff.h_view; auto h_ssa_phaseLen = k_ssa_phaseLen.h_view; - auto h_ssa_gphaseLen = k_ssa_gphaseLen.h_view; { // Preflight the neighbor list workplan - const typename ArrayTypes::t_int_1d_const c_bincount = k_bincount.view(); k_bincount.sync(); auto h_bincount = k_bincount.h_view; - const typename ArrayTypes::t_int_2d_const c_bins = k_bins.view(); - const typename ArrayTypes::t_int_1d_const_um c_stencil = k_stencil.view(); k_stencil.sync(); auto h_stencil = k_stencil.h_view; - const typename ArrayTypes::t_int_1d_const c_nstencil_ssa = k_nstencil_ssa.view(); k_nstencil_ssa.sync(); auto h_nstencil_ssa = k_nstencil_ssa.h_view; int inum = 0; @@ -358,6 +352,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu } // count how many ghosts might have neighbors, and increase the work plan storage + k_gbincount.sync(); for (int workPhase = 0; workPhase < ssa_gphaseCt; workPhase++) { int len = k_gbincount.h_view(workPhase + 1); h_ssa_gitemLoc(workPhase,0) = nl_size; // record where workItem starts in ilist @@ -370,7 +365,6 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_ssa_itemLen.modify(); k_ssa_gitemLoc.modify(); k_ssa_gitemLen.modify(); - k_ssa_phaseOff.modify(); k_ssa_phaseLen.modify(); k_ssa_itemLoc.sync(); k_ssa_itemLen.sync(); @@ -481,6 +475,7 @@ fprintf(stdout, "tota%03d total %3d could use %6d inums, expected %6d inums. inu k_ssa_gitemLoc.sync(); k_ssa_gitemLen.sync(); k_ssa_gphaseLen.sync(); + auto h_ssa_gphaseLen = k_ssa_gphaseLen.h_view; data.neigh_list.gnum = h_ssa_gitemLoc(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) + h_ssa_gitemLen(ssa_gphaseCt-1,h_ssa_gphaseLen(ssa_gphaseCt-1)-1) - data.neigh_list.inum; firstTry = false; From 611bb6f130355d88c1b89e710cf963b629b2a443 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 09:31:51 -0600 Subject: [PATCH 241/439] Reduce memory churn in pair_table_rx_kokkos --- src/KOKKOS/pair_table_rx_kokkos.cpp | 26 ++++++++++++++------------ src/KOKKOS/pair_table_rx_kokkos.h | 5 +++++ 2 files changed, 19 insertions(+), 12 deletions(-) diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp index eacaf83cf5..2f5a670537 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.cpp +++ b/src/KOKKOS/pair_table_rx_kokkos.cpp @@ -534,10 +534,10 @@ static void compute_all_items( typename ArrayTypes::t_int_1d_const d_numneigh, typename ArrayTypes::t_x_array_randomread x, typename ArrayTypes::t_int_1d_randomread type, - Kokkos::View mixWtSite1old, - Kokkos::View mixWtSite2old, - Kokkos::View mixWtSite1, - Kokkos::View mixWtSite2, + Kokkos::View const& mixWtSite1old, + Kokkos::View const& mixWtSite2old, + Kokkos::View const& mixWtSite1, + Kokkos::View const& mixWtSite2, Few special_lj, Few, MAX_TYPES_STACKPARAMS+1> m_cutsq, typename ArrayTypes::t_ffloat_2d d_cutsq, @@ -597,10 +597,10 @@ static void getAllMixingWeights( int nspecies, int isite1, int isite2, bool fractionalWeighting, - Kokkos::View mixWtSite1old, - Kokkos::View mixWtSite2old, - Kokkos::View mixWtSite1, - Kokkos::View mixWtSite2) { + Kokkos::View const& mixWtSite1old, + Kokkos::View const& mixWtSite2old, + Kokkos::View const& mixWtSite1, + Kokkos::View const& mixWtSite2) { Kokkos::parallel_for(ntotal, LAMMPS_LAMBDA(int i) { getMixingWeights(dvector,nspecies,isite1,isite2,fractionalWeighting, @@ -651,10 +651,12 @@ void PairTableRXKokkos::compute_style(int eflag_in, int vflag_in) // loop over neighbors of my atoms const int ntotal = atom->nlocal + atom->nghost; - auto mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); - auto mixWtSite2old = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); - auto mixWtSite1 = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); - auto mixWtSite2 = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); + if (ntotal > mixWtSite1.dimension_0()) { + mixWtSite1old = Kokkos::View("PairTableRXKokkos::mixWtSite1old", ntotal); + mixWtSite2old = Kokkos::View("PairTableRXKokkos::mixWtSite2old", ntotal); + mixWtSite1 = Kokkos::View("PairTableRXKokkos::mixWtSite1", ntotal); + mixWtSite2 = Kokkos::View("PairTableRXKokkos::mixWtSite2", ntotal); + } getAllMixingWeights(ntotal, atomKK->k_dvector.template view(), nspecies, isite1, isite2, fractionalWeighting, diff --git a/src/KOKKOS/pair_table_rx_kokkos.h b/src/KOKKOS/pair_table_rx_kokkos.h index 54c114a433..4230263dc9 100644 --- a/src/KOKKOS/pair_table_rx_kokkos.h +++ b/src/KOKKOS/pair_table_rx_kokkos.h @@ -96,6 +96,11 @@ class PairTableRXKokkos : public PairTable { /* PairTableRX members */ + Kokkos::View mixWtSite1old; + Kokkos::View mixWtSite2old; + Kokkos::View mixWtSite1; + Kokkos::View mixWtSite2; + int nspecies; char *site1, *site2; int isite1, isite2; From 6f24c58c1a31d6f7fe8cac237e22b21c8a159660 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 09:52:00 -0600 Subject: [PATCH 242/439] Reduce memory churn in fix_rx_kokkos --- src/KOKKOS/fix_rx_kokkos.cpp | 52 ++++++++++++++++++++++-------------- 1 file changed, 32 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index d994b2c5d1..92db54d234 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -79,6 +79,17 @@ FixRxKokkos::~FixRxKokkos() { //printf("Inside FixRxKokkos::~FixRxKokkos copymode= %d\n", copymode); if (copymode) return; + + if (localTempFlag) + memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); + + memory->destroy_kokkos(k_sumWeights, sumWeights); + //memory->destroy_kokkos(k_sumWeights); + + //delete [] scratchSpace; + memory->destroy_kokkos(d_scratchSpace); + + memory->destroy_kokkos(k_cutsq); } /* ---------------------------------------------------------------------- */ @@ -1433,9 +1444,12 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF { const int count = nlocal + (newton_pair ? nghost : 0); - memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); - this->d_dpdThetaLocal = k_dpdThetaLocal.d_view; - this->h_dpdThetaLocal = k_dpdThetaLocal.h_view; + if (count > k_dpdThetaLocal.d_view.dimension_0()) { + memory->destroy_kokkos (k_dpdThetaLocal, dpdThetaLocal); + memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal"); + this->d_dpdThetaLocal = k_dpdThetaLocal.d_view; + this->h_dpdThetaLocal = k_dpdThetaLocal.h_view; + } const int neighflag = lmp->kokkos->neighflag; @@ -1527,7 +1541,10 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF //double *scratchSpace = new double[ scratchSpaceSize * nlocal ]; //typename ArrayTypes::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal); - memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace"); + if (nlocal*scratchSpaceSize > d_scratchSpace.dimension_0()) { + memory->destroy_kokkos (d_scratchSpace); + memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace"); + } #if 0 Kokkos::parallel_reduce( nlocal, LAMMPS_LAMBDA(int i, CounterType &counter) @@ -1630,9 +1647,6 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF Kokkos::parallel_reduce( Kokkos::RangePolicy >(0,nlocal), *this, TotalCounters); #endif - //delete [] scratchSpace; - memory->destroy_kokkos (d_scratchSpace); - TimerType timer_ODE = getTimeStamp(); // Check the error flag for any failures. @@ -1651,9 +1665,6 @@ void FixRxKokkos::solve_reactions(const int vflag, const bool isPreF atomKK->modified ( Host, DVECTOR_MASK ); - if (localTempFlag) - memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal); - TimerType timer_stop = getTimeStamp(); double time_ODE = getElapsedTime(timer_localTemperature, timer_ODE); @@ -2012,8 +2023,11 @@ void FixRxKokkos::computeLocalTemperature() const int ntypes = atom->ntypes; //memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq"); - memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq"); - d_cutsq = k_cutsq.template view(); + if (ntypes+1 > k_cutsq.dimension_0()) { + memory->destroy_kokkos (k_cutsq); + memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq"); + d_cutsq = k_cutsq.template view(); + } for (int i = 1; i <= ntypes; ++i) for (int j = i; j <= ntypes; ++j) @@ -2030,9 +2044,12 @@ void FixRxKokkos::computeLocalTemperature() int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0); //memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); - memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); - d_sumWeights = k_sumWeights.d_view; - h_sumWeights = k_sumWeights.h_view; + if (sumWeightsCt > k_sumWeights.d_view.dimension_0()) { + memory->destroy_kokkos(k_sumWeights, sumWeights); + memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights"); + d_sumWeights = k_sumWeights.d_view; + h_sumWeights = k_sumWeights.h_view; + } // Initialize the accumulator to zero ... //Kokkos::parallel_for (sumWeightsCt, @@ -2165,11 +2182,6 @@ void FixRxKokkos::computeLocalTemperature() Kokkos::parallel_for (Kokkos::RangePolicy >(0, nlocal), *this); #endif - // Clean up the local kokkos data. - //memory->destroy_kokkos(k_cutsq, h_cutsq); - memory->destroy_kokkos(k_cutsq); - //memory->destroy_kokkos(k_sumWeights, sumWeights); - memory->destroy_kokkos(k_sumWeights); } /* ---------------------------------------------------------------------- */ From 43cfa10ea48df7323ce4c15996aacddcb66b2228 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 09:58:10 -0600 Subject: [PATCH 243/439] Reduce memory churn in pair_multi_lucy_rx_kokkos --- src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index ef30fdc6f6..f7e1bad056 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -180,10 +180,12 @@ void PairMultiLucyRXKokkos::compute_style(int eflag_in, int vflag_in { const int ntotal = nlocal + nghost; - d_mixWtSite1old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1old",ntotal); - d_mixWtSite2old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2old",ntotal); - d_mixWtSite1 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1",ntotal); - d_mixWtSite2 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2",ntotal); + if (ntotal > d_mixWtSite1.dimension_0()) { + d_mixWtSite1old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1old",ntotal); + d_mixWtSite2old = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2old",ntotal); + d_mixWtSite1 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite1",ntotal); + d_mixWtSite2 = typename AT::t_float_1d("PairMultiLucyRX::mixWtSite2",ntotal); + } Kokkos::parallel_for(Kokkos::RangePolicy(0,ntotal),*this); } From b4b7310884382a18f9439983a4c241c24998d88c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 13:33:23 -0600 Subject: [PATCH 244/439] Fixing CUDA runtime issues in pair_exp6_rx_kokkos --- src/KOKKOS/pair_exp6_rx_kokkos.cpp | 16 ++++++++-------- src/KOKKOS/pair_exp6_rx_kokkos.h | 2 +- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp index 5b84f09fd6..1eb1c6c770 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp +++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp @@ -426,7 +426,7 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxCompute, const int &ii, EV_FLOAT& ev) const { { - const bool one_type = (atom->ntypes == 1); + const bool one_type = (ntypes == 1); if (isite1 == isite2) if (one_type) this->vectorized_operator(ii, ev); @@ -797,7 +797,7 @@ KOKKOS_INLINE_FUNCTION void PairExp6rxKokkos::operator()(TagPairExp6rxComputeNoAtomics, const int &ii, EV_FLOAT& ev) const { { - const bool one_type = (atom->ntypes == 1); + const bool one_type = (ntypes == 1); if (isite1 == isite2) if (one_type) this->vectorized_operator(ii, ev); @@ -1653,18 +1653,18 @@ template void PairExp6rxKokkos::allocate() { allocated = 1; - int n = atom->ntypes; + ntypes = atom->ntypes; - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) + memory->create(setflag,ntypes+1,ntypes+1,"pair:setflag"); + for (int i = 1; i <= ntypes; i++) + for (int j = i; j <= ntypes; j++) setflag[i][j] = 0; - memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); + memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_cutsq.template modify(); - memory->create(cut,n+1,n+1,"pair:cut_lj"); + memory->create(cut,ntypes+1,ntypes+1,"pair:cut_lj"); } diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.h b/src/KOKKOS/pair_exp6_rx_kokkos.h index 09283662a2..4c35c76851 100644 --- a/src/KOKKOS/pair_exp6_rx_kokkos.h +++ b/src/KOKKOS/pair_exp6_rx_kokkos.h @@ -145,7 +145,7 @@ class PairExp6rxKokkos : public PairExp6rx { int eflag,vflag; int nlocal,newton_pair,neighflag; double special_lj[4]; - int num_threads; + int num_threads,ntypes; typename AT::t_x_array_randomread x; typename AT::t_f_array f; From 86497949f20a2a6ae0609172e9aabf4e7221390d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 8 Jun 2017 13:40:20 -0600 Subject: [PATCH 245/439] Fixing CUDA runtime issues in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 21 ++++++++++++++++----- src/KOKKOS/fix_shardlow_kokkos.h | 2 ++ 2 files changed, 18 insertions(+), 5 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index 52287d586c..b3d4e86244 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -444,9 +444,6 @@ void FixShardlowKokkos::ssa_update_dpde( rand_type rand_gen = rand_pool.get_state(id); #endif - const double boltz_inv = 1.0/force->boltz; - const double ftm2v = force->ftm2v; - const double dt = update->dt; int ct = count; int ii = start_ii; @@ -639,6 +636,16 @@ void FixShardlowKokkos::initial_integrate(int vflag) ssa_gitemLoc = np_ssa->ssa_gitemLoc; ssa_gitemLen = np_ssa->ssa_gitemLen; + np_ssa->k_ssa_itemLoc.template sync(); + np_ssa->k_ssa_itemLen.template sync(); + np_ssa->k_ssa_gitemLoc.template sync(); + np_ssa->k_ssa_gitemLen.template sync(); + + np_ssa->k_ssa_phaseLen.template sync(); + np_ssa->k_ssa_gphaseLen.template sync(); + auto h_ssa_phaseLen = np_ssa->k_ssa_phaseLen.h_view; + auto h_ssa_gphaseLen = np_ssa->k_ssa_gphaseLen.h_view; + int maxWorkItemCt = (int) ssa_itemLoc.dimension_1(); if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) { maxWorkItemCt = (int) ssa_gitemLoc.dimension_1(); @@ -670,9 +677,13 @@ void FixShardlowKokkos::initial_integrate(int vflag) deep_copy(d_hist, h_hist); #endif + boltz_inv = 1.0/force->boltz; + ftm2v = force->ftm2v; + dt = update->dt; + // process neighbors in the local AIR for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { - int workItemCt = ssa_phaseLen[workPhase]; + int workItemCt = h_ssa_phaseLen[workPhase]; if(atom->ntypes > MAX_TYPES_STACKPARAMS) { Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { @@ -692,7 +703,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) //Loop over all 13 outward directions (7 stages) for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { // int airnum = workPhase + 1; - int workItemCt = ssa_gphaseLen[workPhase]; + int workItemCt = h_ssa_gphaseLen[workPhase]; // Communicate the updated velocities to all nodes comm->forward_comm_fix(this); diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 4dc47709e1..df8849d80b 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -68,6 +68,8 @@ class FixShardlowKokkos : public FixShardlow { #endif protected: + double boltz_inv,ftm2v,dt; + // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; From c51cadcc6c38ff2c939fb0bed46dd73c09873c2d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 9 Jun 2017 09:31:37 -0600 Subject: [PATCH 246/439] Fixing CUDA runtime issues in fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 66 ++++++++++++++++-------------- src/KOKKOS/fix_shardlow_kokkos.h | 17 +++++++- 2 files changed, 51 insertions(+), 32 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index b3d4e86244..d2fb937a57 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -436,7 +436,7 @@ template KOKKOS_INLINE_FUNCTION void FixShardlowKokkos::ssa_update_dpde( int start_ii, int count, int id -) +) const { #ifdef DPD_USE_RAN_MARS class RanMars *pRNG = pp_random[id]; @@ -682,26 +682,18 @@ void FixShardlowKokkos::initial_integrate(int vflag) dt = update->dt; // process neighbors in the local AIR - for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { + for (workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { int workItemCt = h_ssa_phaseLen[workPhase]; - if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_itemLen(workPhase, workItem); - int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } else { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_itemLen(workPhase, workItem); - int ii = ssa_itemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } + + if(atom->ntypes > MAX_TYPES_STACKPARAMS) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); } //Loop over all 13 outward directions (7 stages) - for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { + for (workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { // int airnum = workPhase + 1; int workItemCt = h_ssa_gphaseLen[workPhase]; @@ -713,27 +705,21 @@ void FixShardlowKokkos::initial_integrate(int vflag) // memset(&(atom->uCond[nlocal]), 0, sizeof(double)*nghost); // memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); + // must capture local variables, not class variables + auto l_uCond = uCond; + auto l_uMech = uMech; Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) { - uCond(i) = 0.0; - uMech(i) = 0.0; + l_uCond(i) = 0.0; + l_uMech(i) = 0.0; }); DeviceType::fence(); } // process neighbors in this AIR - if(atom->ntypes > MAX_TYPES_STACKPARAMS) { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_gitemLen(workPhase, workItem); - int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } else { - Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) { - int ct = ssa_gitemLen(workPhase, workItem); - int ii = ssa_gitemLoc(workPhase, workItem); - ssa_update_dpde(ii, ct, workItem); - }); - } + if(atom->ntypes > MAX_TYPES_STACKPARAMS) + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); + else + Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); // Communicate the ghost deltas to the atom owners comm->reverse_comm_fix(this); @@ -755,6 +741,24 @@ fprintf(stdout, "\n%6d %6d,%6d %6d: " copymode = 0; } +template +template +KOKKOS_INLINE_FUNCTION +void FixShardlowKokkos::operator()(TagFixShardlowSSAUpdateDPDE, const int &workItem) const { + const int ct = ssa_itemLen(workPhase, workItem); + const int ii = ssa_itemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct, workItem); +} + +template +template +KOKKOS_INLINE_FUNCTION +void FixShardlowKokkos::operator()(TagFixShardlowSSAUpdateDPDEGhost, const int &workItem) const { + const int ct = ssa_gitemLen(workPhase, workItem); + const int ii = ssa_gitemLoc(workPhase, workItem); + ssa_update_dpde(ii, ct, workItem); +} + /* ---------------------------------------------------------------------- */ template diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index df8849d80b..91a2fdbc97 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -30,6 +30,12 @@ FixStyle(shardlow/kk/host,FixShardlowKokkos) namespace LAMMPS_NS { +template +struct TagFixShardlowSSAUpdateDPDE{}; + +template +struct TagFixShardlowSSAUpdateDPDEGhost{}; + template class FixShardlowKokkos : public FixShardlow { public: @@ -60,6 +66,14 @@ class FixShardlowKokkos : public FixShardlow { F_FLOAT cutinv,halfsigma,kappa,alpha; }; + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShardlowSSAUpdateDPDE, const int&) const; + + template + KOKKOS_INLINE_FUNCTION + void operator()(TagFixShardlowSSAUpdateDPDEGhost, const int&) const; + #ifdef DEBUG_PAIR_CT typename AT::t_int_2d d_counters; typename HAT::t_int_2d h_counters; @@ -68,6 +82,7 @@ class FixShardlowKokkos : public FixShardlow { #endif protected: + int workPhase; double boltz_inv,ftm2v,dt; // class PairDPDfdt *pairDPD; @@ -127,7 +142,7 @@ class FixShardlowKokkos : public FixShardlow { // void ssa_update_dpd(int, int); // Constant Temperature template KOKKOS_INLINE_FUNCTION - void ssa_update_dpde(int, int, int); // Constant Energy + void ssa_update_dpde(int, int, int) const; // Constant Energy }; From 3c8e75ad590ae35be1002ce88281d88d8bbfc6f9 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 9 Jun 2017 10:57:35 -0600 Subject: [PATCH 247/439] Add missing sync/modify to fix_shardlow_kokkos --- src/KOKKOS/fix_shardlow_kokkos.cpp | 27 ++++++++++++++++++--------- src/KOKKOS/fix_shardlow_kokkos.h | 2 +- 2 files changed, 19 insertions(+), 10 deletions(-) diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp index d2fb937a57..0c7c51c821 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.cpp +++ b/src/KOKKOS/fix_shardlow_kokkos.cpp @@ -73,11 +73,11 @@ FixShardlowKokkos::FixShardlowKokkos(LAMMPS *lmp, int narg, char **a FixShardlow(lmp, narg, arg), k_pairDPDE(NULL), ghostmax(0), nlocal(0) , nghost(0) { kokkosable = 1; -// atomKK = (AtomKokkos *) atom; -// execution_space = ExecutionSpaceFromDevice::space; + atomKK = (AtomKokkos *) atom; + execution_space = ExecutionSpaceFromDevice::space; -// datamask_read = X_MASK | V_MASK | F_MASK | MASK_MASK | Q_MASK | TYPE_MASK; -// datamask_modify = Q_MASK | X_MASK; + datamask_read = EMPTY_MASK; + datamask_modify = EMPTY_MASK; if (narg != 3) error->all(FLERR,"Illegal fix shardlow command"); @@ -167,6 +167,7 @@ void FixShardlowKokkos::init() //FIXME either create cutsq and fill it in, or just point to pairDPD's... // memory->destroy(cutsq); //FIXME // memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"FixShardlowKokkos:cutsq"); + k_pairDPDE->k_cutsq.template sync(); d_cutsq = k_pairDPDE->k_cutsq.template view(); //FIXME const double boltz2 = 2.0*force->boltz; @@ -288,10 +289,6 @@ void FixShardlowKokkos::ssa_update_dpd( rand_type rand_gen = rand_pool.get_state(id); #endif - const double theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j - const double boltz_inv = 1.0/force->boltz; - const double ftm2v = force->ftm2v; - const double dt = update->dt; int ct = count; int ii = start_ii; @@ -677,20 +674,24 @@ void FixShardlowKokkos::initial_integrate(int vflag) deep_copy(d_hist, h_hist); #endif + //theta_ij_inv = 1.0/k_pairDPD->temperature; // independent of i,j boltz_inv = 1.0/force->boltz; ftm2v = force->ftm2v; dt = update->dt; + k_params.template sync(); + // process neighbors in the local AIR + atomKK->sync(execution_space,X_MASK | V_MASK | TYPE_MASK | RMASS_MASK | UCOND_MASK | UMECH_MASK | DPDTHETA_MASK); for (workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) { int workItemCt = h_ssa_phaseLen[workPhase]; - if(atom->ntypes > MAX_TYPES_STACKPARAMS) Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); } + atomKK->modified(execution_space,V_MASK | UCOND_MASK | UMECH_MASK); //Loop over all 13 outward directions (7 stages) for (workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) { @@ -698,7 +699,9 @@ void FixShardlowKokkos::initial_integrate(int vflag) int workItemCt = h_ssa_gphaseLen[workPhase]; // Communicate the updated velocities to all nodes + atomKK->sync(Host,V_MASK); comm->forward_comm_fix(this); + atomKK->modified(Host,V_MASK); if(k_pairDPDE){ // Zero out the ghosts' uCond & uMech to be used as delta accumulators @@ -706,6 +709,7 @@ void FixShardlowKokkos::initial_integrate(int vflag) // memset(&(atom->uMech[nlocal]), 0, sizeof(double)*nghost); // must capture local variables, not class variables + atomKK->sync(execution_space,UCOND_MASK | UMECH_MASK); auto l_uCond = uCond; auto l_uMech = uMech; Kokkos::parallel_for(Kokkos::RangePolicy(nlocal,nlocal+nghost), LAMMPS_LAMBDA (const int i) { @@ -713,16 +717,21 @@ void FixShardlowKokkos::initial_integrate(int vflag) l_uMech(i) = 0.0; }); DeviceType::fence(); + atomKK->modified(execution_space,UCOND_MASK | UMECH_MASK); } // process neighbors in this AIR + atomKK->sync(execution_space,X_MASK | V_MASK | TYPE_MASK | RMASS_MASK | UCOND_MASK | UMECH_MASK | DPDTHETA_MASK); if(atom->ntypes > MAX_TYPES_STACKPARAMS) Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); else Kokkos::parallel_for(Kokkos::RangePolicy >(0,workItemCt),*this); + atomKK->modified(execution_space,V_MASK | UCOND_MASK | UMECH_MASK); // Communicate the ghost deltas to the atom owners + atomKK->sync(Host,V_MASK | UCOND_MASK | UMECH_MASK); comm->reverse_comm_fix(this); + atomKK->modified(Host,V_MASK | UCOND_MASK | UMECH_MASK); } //End Loop over all directions For airnum = Top, Top-Right, Right, Bottom-Right, Back diff --git a/src/KOKKOS/fix_shardlow_kokkos.h b/src/KOKKOS/fix_shardlow_kokkos.h index 91a2fdbc97..3dbbaaa61c 100644 --- a/src/KOKKOS/fix_shardlow_kokkos.h +++ b/src/KOKKOS/fix_shardlow_kokkos.h @@ -83,7 +83,7 @@ class FixShardlowKokkos : public FixShardlow { protected: int workPhase; - double boltz_inv,ftm2v,dt; + double theta_ij_inv,boltz_inv,ftm2v,dt; // class PairDPDfdt *pairDPD; PairDPDfdtEnergyKokkos *k_pairDPDE; From b96b6b9cd775b43007777ba2182949c331ca9fb2 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Jun 2017 14:04:16 -0600 Subject: [PATCH 248/439] Fixing error checks --- src/KOKKOS/fix_rx_kokkos.cpp | 2 +- src/USER-DPD/fix_shardlow.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp index ac81e5c2a7..6fbdfad289 100644 --- a/src/KOKKOS/fix_rx_kokkos.cpp +++ b/src/KOKKOS/fix_rx_kokkos.cpp @@ -116,7 +116,7 @@ void FixRxKokkos::init() bool eos_flag = false; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"eos/table/rx") == 0) eos_flag = true; + if (strncmp(modify->fix[i]->style,"eos/table/rx",3) == 0) eos_flag = true; if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified"); if (update_kinetics_data) diff --git a/src/USER-DPD/fix_shardlow.cpp b/src/USER-DPD/fix_shardlow.cpp index a1059e2fb0..f3057a6563 100644 --- a/src/USER-DPD/fix_shardlow.cpp +++ b/src/USER-DPD/fix_shardlow.cpp @@ -157,7 +157,7 @@ void FixShardlow::setup(int vflag) error->all(FLERR,"Cannot use constant temperature integration routines with DPD."); for (int i = 0; i < modify->nfix; i++){ - if (strcmp(modify->fix[i]->style,"shardlow") == 0) fixShardlow = true; + if (strncmp(modify->fix[i]->style,"shardlow",3) == 0) fixShardlow = true; if (strncmp(modify->fix[i]->style,"nve",3) == 0 || (strncmp(modify->fix[i]->style,"nph",3) == 0)){ if(fixShardlow) break; else error->all(FLERR,"The deterministic integrator must follow fix shardlow in the input file."); From 67a0183b333225a89902aba88c4bdc69160709d6 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 19 Jun 2017 15:23:33 -0600 Subject: [PATCH 249/439] Removing atom2bin change since ssa neighlists aren't be used for occasional lists --- src/USER-DPD/nbin_ssa.cpp | 3 --- src/USER-DPD/npair_half_bin_newton_ssa.cpp | 2 +- 2 files changed, 1 insertion(+), 4 deletions(-) diff --git a/src/USER-DPD/nbin_ssa.cpp b/src/USER-DPD/nbin_ssa.cpp index 5dacf52ee1..4c57a8e70f 100644 --- a/src/USER-DPD/nbin_ssa.cpp +++ b/src/USER-DPD/nbin_ssa.cpp @@ -76,7 +76,6 @@ void NBinSSA::bin_atoms() int nowned = atom->nlocal; // NOTE: nlocal was set to atom->nfirst above for (i = nall-1; i >= nowned; i--) { ibin = coord2ssaAIR(x[i]); - atom2bin[i] = ibin; if (ibin < 1) continue; // skip ghost atoms not in AIR if (mask[i] & bitmask) { bins[i] = gairhead_ssa[ibin]; @@ -86,7 +85,6 @@ void NBinSSA::bin_atoms() } else { for (i = nall-1; i >= nlocal; i--) { ibin = coord2ssaAIR(x[i]); - atom2bin[i] = ibin; if (ibin < 1) continue; // skip ghost atoms not in AIR bins[i] = gairhead_ssa[ibin]; gairhead_ssa[ibin] = i; @@ -94,7 +92,6 @@ void NBinSSA::bin_atoms() } for (i = nlocal-1; i >= 0; i--) { ibin = coord2bin(x[i][0], x[i][1], x[i][2], xbin, ybin, zbin); - atom2bin[i] = ibin; // Find the bounding box of the local atoms in the bins if (xbin < lbinxlo) lbinxlo = xbin; if (xbin >= lbinxhi) lbinxhi = xbin + 1; diff --git a/src/USER-DPD/npair_half_bin_newton_ssa.cpp b/src/USER-DPD/npair_half_bin_newton_ssa.cpp index 221aa5b454..a6479d4c4f 100644 --- a/src/USER-DPD/npair_half_bin_newton_ssa.cpp +++ b/src/USER-DPD/npair_half_bin_newton_ssa.cpp @@ -251,7 +251,7 @@ void NPairHalfBinNewtonSSA::build(NeighList *list) ytmp = x[i][1]; ztmp = x[i][2]; - ibin = atom2bin[i]; + ibin = coord2bin(x[i],xbin,ybin,zbin); // loop over AIR ghost atoms in all bins in "full" stencil // Note: the non-AIR ghost atoms have already been filtered out From 68206079da39fbef08c37e5c1cef1ae8bd9ad2c6 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 7 Jul 2017 16:47:24 -0500 Subject: [PATCH 250/439] Supported short neighbor lists for 3-body kernels in sw/gpu and vashishta/gpu --- lib/gpu/lal_aux_fun1.h | 24 +++---- lib/gpu/lal_base_three.cpp | 65 ++++++++++++++---- lib/gpu/lal_base_three.h | 27 ++++---- lib/gpu/lal_sw.cpp | 26 ++++++-- lib/gpu/lal_sw.cu | 117 +++++++++++++++++++++++++++++--- lib/gpu/lal_vashishta.cpp | 34 +++++++--- lib/gpu/lal_vashishta.cu | 133 +++++++++++++++++++++++++++++-------- lib/gpu/lal_vashishta.h | 1 + 8 files changed, 332 insertions(+), 95 deletions(-) diff --git a/lib/gpu/lal_aux_fun1.h b/lib/gpu/lal_aux_fun1.h index b40bb7f943..47a216ff6f 100644 --- a/lib/gpu/lal_aux_fun1.h +++ b/lib/gpu/lal_aux_fun1.h @@ -22,21 +22,21 @@ offset=tid & (t_per_atom-1); \ ii=fast_mul((int)BLOCK_ID_X,(int)(BLOCK_SIZE_X)/t_per_atom)+tid/t_per_atom; -#define nbor_info(nbor_mem, packed_mem, nbor_stride, t_per_atom, ii, offset, \ - i, numj, stride, nbor_end, nbor_begin) \ - i=nbor_mem[ii]; \ - nbor_begin=ii+nbor_stride; \ - numj=nbor_mem[nbor_begin]; \ - if (nbor_mem==packed_mem) { \ - nbor_begin+=nbor_stride+fast_mul(ii,t_per_atom-1); \ - stride=fast_mul(t_per_atom,nbor_stride); \ - nbor_end=nbor_begin+fast_mul(numj/t_per_atom,stride)+(numj & (t_per_atom-1)); \ +#define nbor_info(dev_nbor, dev_packed, nbor_pitch, t_per_atom, ii, offset, \ + i, numj, n_stride, nbor_end, nbor_begin) \ + i=dev_nbor[ii]; \ + nbor_begin=ii+nbor_pitch; \ + numj=dev_nbor[nbor_begin]; \ + if (dev_nbor==dev_packed) { \ + nbor_begin+=nbor_pitch+fast_mul(ii,t_per_atom-1); \ + n_stride=fast_mul(t_per_atom,nbor_pitch); \ + nbor_end=nbor_begin+fast_mul(numj/t_per_atom,n_stride)+(numj & (t_per_atom-1)); \ nbor_begin+=offset; \ } else { \ - nbor_begin+=nbor_stride; \ - nbor_begin=nbor_mem[nbor_begin]; \ + nbor_begin+=nbor_pitch; \ + nbor_begin=dev_nbor[nbor_begin]; \ nbor_end=nbor_begin+numj; \ - stride=t_per_atom; \ + n_stride=t_per_atom; \ nbor_begin+=offset; \ } diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index f772e36295..fd9fc7f272 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -20,7 +20,7 @@ using namespace LAMMPS_AL; extern Device global_device; template -BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { +BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0), _short_nbor(false) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); @@ -53,8 +53,8 @@ int BaseThreeT::init_three(const int nlocal, const int nall, const int max_nbors, const int maxspecial, const double cell_size, const double gpu_split, FILE *_screen, const void *pair_program, - const char *k_two, const char *k_three_center, - const char *k_three_end) { + const char *two, const char *three_center, + const char *three_end, const char *short_nbor) { screen=_screen; int gpu_nbor=0; @@ -70,10 +70,10 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _gpu_host=1; _threads_per_atom=device->threads_per_atom(); - if (_threads_per_atom>1 && gpu_nbor==0) { + if (_threads_per_atom>1 && gpu_nbor==0) { // neigh no and tpa > 1 nbor->packing(true); _nbor_data=&(nbor->dev_packed); - } else + } else // neigh yes or tpa == 1 _nbor_data=&(nbor->dev_nbor); if (_threads_per_atom*_threads_per_atom>device->warp_size()) return -10; @@ -97,7 +97,7 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _block_pair=device->pair_block_size(); _block_size=device->block_ellipse(); - compile_kernels(*ucl_device,pair_program,k_two,k_three_center,k_three_end); + compile_kernels(*ucl_device,pair_program,two,three_center,three_end,short_nbor); // Initialize host-device load balancer hd_balancer.init(device,gpu_nbor,gpu_split); @@ -113,6 +113,15 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _max_an_bytes+=ans2->gpu_bytes(); #endif + // if short neighbor list is supported + if (short_nbor) { + _short_nbor = true; + int ef_nall=nall; + if (ef_nall==0) + ef_nall=2000; + dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE); + } + return 0; } @@ -136,6 +145,7 @@ void BaseThreeT::clear_atomic() { k_three_end.clear(); k_three_end_vatom.clear(); k_pair.clear(); + k_short_nbor.clear(); delete pair_program; _compiled=false; } @@ -143,6 +153,7 @@ void BaseThreeT::clear_atomic() { time_pair.clear(); hd_balancer.clear(); + dev_short_nbor.clear(); nbor->clear(); ans->clear(); #ifdef THREE_CONCURRENT @@ -247,12 +258,26 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall, reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); if (!success) return; + _max_nbors = nbor->max_nbor_loop(nlist,numj,ilist); } atom->cast_x_data(host_x,host_type); hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); + // if short neighbor list is supported + if (_short_nbor) { + + // re-allocate dev_short_nbor if necessary + if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + dev_short_nbor.resize((2+_max_nbors)*_nmax); + } + } + + // _ainum to be used in loop() for short neighbor list build + _ainum = nlist; + int evatom=0; if (eatom || vatom) evatom=1; @@ -300,7 +325,7 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, // Build neighbor list on GPU if necessary if (ago==0) { - build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, + _max_nbors = build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, success); if (!success) return NULL; @@ -313,6 +338,19 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, *ilist=nbor->host_ilist.begin(); *jnum=nbor->host_acc.begin(); + // if short neighbor list is supported + if (_short_nbor) { + + // re-allocate dev_short_nbor if necessary + if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + dev_short_nbor.resize((2+_max_nbors)*_nmax); + } + } + + // _ainum to be used in loop() for short neighbor list build + _ainum = nall; + int evatom=0; if (eatom || vatom) evatom=1; @@ -339,19 +377,20 @@ double BaseThreeT::host_memory_usage_atomic() const { template void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, - const char *ktwo, const char *kthree_center, - const char *kthree_end) { + const char *two, const char *three_center, + const char *three_end, const char* short_nbor) { if (_compiled) return; - std::string vatom_name=std::string(kthree_end)+"_vatom"; + std::string vatom_name=std::string(three_end)+"_vatom"; pair_program=new UCL_Program(dev); pair_program->load_string(pair_str,device->compile_string().c_str()); - k_three_center.set_function(*pair_program,kthree_center); - k_three_end.set_function(*pair_program,kthree_end); + k_three_center.set_function(*pair_program,three_center); + k_three_end.set_function(*pair_program,three_end); k_three_end_vatom.set_function(*pair_program,vatom_name.c_str()); - k_pair.set_function(*pair_program,ktwo); + k_pair.set_function(*pair_program,two); + if (short_nbor) k_short_nbor.set_function(*pair_program,short_nbor); pos_tex.get_texture(*pair_program,"pos_tex"); #ifdef THREE_CONCURRENT diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h index 4f27ecdf92..d03a7521cd 100644 --- a/lib/gpu/lal_base_three.h +++ b/lib/gpu/lal_base_three.h @@ -56,7 +56,8 @@ class BaseThree { const int maxspecial, const double cell_size, const double gpu_split, FILE *screen, const void *pair_program, const char *k_two, - const char *k_three_center, const char *k_three_end); + const char *k_three_center, const char *k_three_end, + const char *k_short_nbor=NULL); /// Estimate the overhead for GPU context changes and CPU driver void estimate_gpu_overhead(); @@ -74,8 +75,8 @@ class BaseThree { /// Check if there is enough storage for neighbors and realloc if not /** \param nlocal number of particles whose nbors must be stored on device - * \param host_inum number of particles whose nbors need to copied to host - * \param current maximum number of neighbors + * \param max_nbors maximum number of neighbors + * \param success set to false if insufficient memory * \note olist_size=total number of local particles **/ inline void resize_local(const int inum, const int max_nbors, bool &success) { nbor->resize(inum,max_nbors,success); @@ -84,7 +85,7 @@ class BaseThree { /// Check if there is enough storage for neighbors and realloc if not /** \param nlocal number of particles whose nbors must be stored on device * \param host_inum number of particles whose nbors need to copied to host - * \param current maximum number of neighbors + * \param max_nbors current maximum number of neighbors * \note host_inum is 0 if the host is performing neighboring * \note nlocal+host_inum=total number local particles * \note olist_size=0 **/ @@ -143,14 +144,6 @@ class BaseThree { const bool vflag, const bool eatom, const bool vatom, int &host_start, const double cpu_time, bool &success); - /// Pair loop with device neighboring - int * compute(const int ago, const int inum_full, const int nall, - double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - const double cpu_time, bool &success); - /// Pair loop with device neighboring int ** compute(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, @@ -193,6 +186,9 @@ class BaseThree { /// Neighbor data Neighbor *nbor; + UCL_D_Vec dev_short_nbor; + UCL_Kernel k_short_nbor; + // ------------------------- DEVICE KERNELS ------------------------- UCL_Program *pair_program; UCL_Kernel k_pair, k_three_center, k_three_end, k_three_end_vatom; @@ -203,16 +199,17 @@ class BaseThree { UCL_Texture pos_tex; protected: - bool _compiled; + bool _compiled,_short_nbor; int _block_pair, _block_size, _threads_per_atom, _end_command_queue; int _gpu_nbor; double _max_bytes, _max_an_bytes; + int _max_nbors, _ainum; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; void compile_kernels(UCL_Device &dev, const void *pair_string, - const char *k_two, const char *k_three_center, - const char *k_three_end); + const char *two, const char *three_center, + const char *three_end, const char* short_nbor); virtual void loop(const bool _eflag, const bool _vflag, const int evatom) = 0; diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 3492d7030e..24984e4878 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -55,7 +55,7 @@ int SWT::init(const int ntypes, const int nlocal, const int nall, const int max_ int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,sw,"k_sw","k_sw_three_center", - "k_sw_three_end"); + "k_sw_three_end","k_sw_short_nbor"); if (success!=0) return success; @@ -193,19 +193,30 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + // build the short neighbor list + int ainum=this->_ainum; + int nbor_pitch=this->nbor->nbor_pitch(); + int GX=static_cast(ceil(static_cast(ainum)/ (BX/this->_threads_per_atom))); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &sw3, &map, &elem2param, &_nelements, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 - int ainum=this->ans->inum(); - int nbor_pitch=this->nbor->nbor_pitch(); + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); this->time_pair.start(); - + this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -217,6 +228,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -231,7 +243,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -240,7 +252,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu index 46330c59e4..7dea52898e 100644 --- a/lib/gpu/lal_sw.cu +++ b/lib/gpu/lal_sw.cu @@ -130,6 +130,64 @@ texture sw3_tex; #endif +__kernel void k_sw_short_nbor(const __global numtyp4 *restrict x_, + const __global numtyp4 *restrict sw3, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (iiinit_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,vashishta,"k_vashishta","k_vashishta_three_center", - "k_vashishta_three_end"); + "k_vashishta_three_end","k_vashishta_short_nbor"); if (success!=0) return success; @@ -128,15 +128,18 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i param4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); + double r0sqmax = 0; for (int i=0; i(r0sq); dview[i].y=static_cast(gamma[i]); dview[i].z=static_cast(cutsq[i]); dview[i].w=static_cast(r0[i]); } + _cutshortsq = static_cast(r0sqmax); + ucl_copy(param4,dview,false); param4_tex.get_texture(*(this->pair_program),"param4_tex"); param4_tex.bind_float(param4,4); @@ -223,15 +226,27 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + // build the short neighbor list + int ainum=this->_ainum; + int nbor_pitch=this->nbor->nbor_pitch(); + int GX=static_cast(ceil(static_cast(ainum)/ (BX/this->_threads_per_atom))); + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1 // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1 - int ainum=this->ans->inum(); - int nbor_pitch=this->nbor->nbor_pitch(); + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ + (BX/this->_threads_per_atom))); this->time_pair.start(); + // note that k_pair does not run with the short neighbor list this->k_pair.set_size(GX,BX); this->k_pair.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, @@ -248,6 +263,7 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); Answer *end_ans; @@ -257,21 +273,19 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { end_ans=this->ans; #endif if (evatom!=0) { - this->k_three_end_vatom.set_size(GX,BX); this->k_three_end_vatom.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } else { - this->k_three_end.set_size(GX,BX); this->k_three_end.run(&this->atom->x, ¶m1, ¶m2, ¶m3, ¶m4, ¶m5, &map, &elem2param, &_nelements, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index caa3c03613..7449b18f6b 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -136,6 +136,56 @@ texture param5_tex; #endif +__kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, + const numtyp cutshortsq, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii { UCL_D_Vec elem2param; UCL_D_Vec map; int _nparams,_nelements; + numtyp _cutshortsq; UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex; From 1c6533e53df2e4d69cb40228baf69677b5941405 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 8 Jul 2017 14:15:26 -0500 Subject: [PATCH 251/439] Working on short neighbor list for tersoff/gpu --- lib/gpu/lal_tersoff.cpp | 81 +++++++++++--------- lib/gpu/lal_tersoff.cu | 165 ++++++++++++++++++++++++++++++++-------- lib/gpu/lal_tersoff.h | 3 +- 3 files changed, 178 insertions(+), 71 deletions(-) diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index 6b0b563d9f..f1e0320b8c 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -55,7 +55,8 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff,"k_tersoff_repulsive", - "k_tersoff_three_center", "k_tersoff_three_end"); + "k_tersoff_three_center", "k_tersoff_three_end", + "k_tersoff_short_nbor"); if (success!=0) return success; @@ -157,8 +158,12 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), UCL_WRITE_ONLY); - for (int i=0; i(host_cutsq[i]); + if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; + } + _cutshortsq = static_cast(cutsqmax); cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); ucl_copy(cutsq,cutsq_view,false); @@ -250,7 +255,7 @@ void TersoffT::compute(const int f_ago, const int inum_full, const int nall, this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); if (!success) return; - _max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); + this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); } this->atom->cast_x_data(host_x,host_type); @@ -258,29 +263,19 @@ void TersoffT::compute(const int f_ago, const int inum_full, const int nall, this->atom->add_x_data(host_x,host_type); // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { + if (nall*this->_max_nbors > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); + _zetaij.resize(this->_max_nbors*_nmax); } + this->_ainum=nlist; + int _eflag; if (eflag) _eflag=1; else _eflag=0; - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - int evatom=0; if (eatom || vatom) evatom=1; @@ -329,7 +324,7 @@ int ** TersoffT::compute(const int ago, const int inum_full, // Build neighbor list on GPU if necessary if (ago==0) { - _max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, + this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, success); if (!success) return NULL; @@ -343,29 +338,19 @@ int ** TersoffT::compute(const int ago, const int inum_full, *jnum=this->nbor->host_acc.begin(); // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { + if (nall*this->_max_nbors > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); + _zetaij.resize(this->_max_nbors*_nmax); } + this->_ainum=nall; + int _eflag; if (eflag) _eflag=1; else _eflag=0; - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - int evatom=0; if (eatom || vatom) evatom=1; @@ -402,9 +387,32 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int ainum=this->ans->inum(); + // build the short neighbor list + int ainum=this->_ainum; int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + int GX=static_cast(ceil(static_cast(ainum)/ + (BX/this->_threads_per_atom))); + + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->_ainum)/ + (BX/(JTHREADS*KTHREADS)))); + + this->k_zeta.set_size(GX,BX); + this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + &map, &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, + &_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); this->time_pair.start(); @@ -423,6 +431,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -437,7 +446,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -446,7 +455,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index b7d48d9e34..d132545984 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -164,6 +164,57 @@ texture ts5_tex; #endif +__kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, + const numtyp cutshortsq, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii { UCL_Kernel k_zeta; UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex; - - int _max_nbors; + numtyp _cutshortsq; private: bool _allocated; From 77c60189b8cd11d6f1f5329c6e22ff4d105b7c8a Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 8 Jul 2017 14:43:53 -0500 Subject: [PATCH 252/439] Minor cleanups for tersoff/gpu --- lib/gpu/lal_tersoff.cpp | 3 ++- lib/gpu/lal_tersoff.cu | 6 +++--- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index f1e0320b8c..d830499257 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -163,10 +163,11 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int cutsq_view[i]=static_cast(host_cutsq[i]); if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; } - _cutshortsq = static_cast(cutsqmax); cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); ucl_copy(cutsq,cutsq_view,false); + _cutshortsq = static_cast(cutsqmax); + UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index d132545984..9faa59c34d 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -106,7 +106,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ @@ -155,7 +155,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ z += shfl_xor(z, s, t_per_atom); \ @@ -348,7 +348,7 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, int idx = nbor_j - n_stride; // zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, // i, nbor_j, offset_j, idx); - store_zeta(z, tid, t_per_atom, offset_k); + acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); numtyp ijparam_lam2 = ts1_ijparam.y; From 34fe2273f64bbee8f96ab91642106471ad77c25b Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 8 Jul 2017 14:59:48 -0500 Subject: [PATCH 253/439] Added short neighbor list implementation for tersoff/zbl/gpu and tersoff/mod/gpu --- lib/gpu/lal_tersoff_mod.cpp | 58 +++++++++--- lib/gpu/lal_tersoff_mod.cu | 173 ++++++++++++++++++++++++++++-------- lib/gpu/lal_tersoff_mod.h | 3 +- lib/gpu/lal_tersoff_zbl.cpp | 58 +++++++++--- lib/gpu/lal_tersoff_zbl.cu | 171 +++++++++++++++++++++++++++-------- lib/gpu/lal_tersoff_zbl.h | 2 +- 6 files changed, 365 insertions(+), 100 deletions(-) diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 553dad3583..ba1804c37e 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -55,7 +55,8 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff_mod,"k_tersoff_mod_repulsive", - "k_tersoff_mod_three_center", "k_tersoff_mod_three_end"); + "k_tersoff_mod_three_center", "k_tersoff_mod_three_end", + "k_tersoff_mod_short_nbor"); if (success!=0) return success; @@ -157,11 +158,16 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), UCL_WRITE_ONLY); - for (int i=0; i(host_cutsq[i]); + if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; + } cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); ucl_copy(cutsq,cutsq_view,false); + _cutshortsq = static_cast(cutsqmax); + UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -250,7 +256,7 @@ void TersoffMT::compute(const int f_ago, const int inum_full, const int nall, this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); if (!success) return; - _max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); + this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); } this->atom->cast_x_data(host_x,host_type); @@ -258,11 +264,13 @@ void TersoffMT::compute(const int f_ago, const int inum_full, const int nall, this->atom->add_x_data(host_x,host_type); // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { + if (nall*this->_max_nbors > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); + _zetaij.resize(this->_max_nbors*_nmax); } + this->_ainum=nlist; + int _eflag; if (eflag) _eflag=1; @@ -329,7 +337,7 @@ int ** TersoffMT::compute(const int ago, const int inum_full, // Build neighbor list on GPU if necessary if (ago==0) { - _max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, + this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, success); if (!success) return NULL; @@ -343,11 +351,13 @@ int ** TersoffMT::compute(const int ago, const int inum_full, *jnum=this->nbor->host_acc.begin(); // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { + if (nall*this->_max_nbors > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); + _zetaij.resize(this->_max_nbors*_nmax); } + this->_ainum=nall; + int _eflag; if (eflag) _eflag=1; @@ -402,9 +412,32 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int ainum=this->ans->inum(); + // build the short neighbor list + int ainum=this->_ainum; int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + int GX=static_cast(ceil(static_cast(ainum)/ + (BX/this->_threads_per_atom))); + + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->_ainum)/ + (BX/(JTHREADS*KTHREADS)))); + + this->k_zeta.set_size(GX,BX); + this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + &map, &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, + &_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); this->time_pair.start(); @@ -423,6 +456,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -437,7 +471,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -446,7 +480,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index 3a81b36941..75bacc2179 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -106,7 +106,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ @@ -155,7 +155,7 @@ texture ts5_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ z += shfl_xor(z, s, t_per_atom); \ @@ -164,6 +164,57 @@ texture ts5_tex; #endif +__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, + const numtyp cutshortsq, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii cutsq[ijparam]) continue; // compute zeta_ij - z = (numtyp)0; + z = (acctyp)0; int nbor_k = nborj_start-offset_j+offset_k; - for ( ; nbor_k < nbor_end; nbor_k+=n_stride) { - int k=dev_packed[nbor_k]; + int numk = dev_short_nbor[nbor_k-n_stride]; + int k_end = nbor_k+fast_mul(numk,n_stride); + + for ( ; nbor_k < k_end; nbor_k+=n_stride) { + int k=dev_short_nbor[nbor_k]; k &= NEIGHMASK; if (k == j) continue; @@ -287,10 +347,11 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; //int idx = jj*n_stride + i*t_per_atom + offset_j; - int idx; - zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, - i, nbor_j, offset_j, idx); - store_zeta(z, tid, t_per_atom, offset_k); + //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + int idx = nbor_j - n_stride; +// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, +// i, nbor_j, offset_j, idx); + acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); numtyp ijparam_lam2 = ts1_ijparam.y; @@ -430,6 +491,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, const __global acctyp4 *restrict zetaij, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -470,15 +532,20 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj, n_stride,nbor_end,nbor_j); int offset_k=tid & (t_per_atom-1); - int nborj_start = nbor_j; numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; int itype=ix.w; itype=map[itype]; + // recalculate numj and nbor_end for use of the short nbor list + numj = dev_short_nbor[nbor_j]; + nbor_j += n_stride; + int nborj_start = nbor_j; + nbor_end = nbor_j+fast_mul(numj,n_stride); + for ( ; nbor_j { UCL_Kernel k_zeta; UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex; - - int _max_nbors; + numtyp _cutshortsq; private: bool _allocated; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 9cce8a802d..6efa8b9487 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -62,7 +62,8 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, int success; success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split, _screen,tersoff_zbl,"k_tersoff_zbl_repulsive", - "k_tersoff_zbl_three_center", "k_tersoff_zbl_three_end"); + "k_tersoff_zbl_three_center", "k_tersoff_zbl_three_end", + "k_tersoff_zbl_short_nbor"); if (success!=0) return success; @@ -177,11 +178,16 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall, UCL_H_Vec cutsq_view(nparams,*(this->ucl_device), UCL_WRITE_ONLY); - for (int i=0; i(host_cutsq[i]); + if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i]; + } cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY); ucl_copy(cutsq,cutsq_view,false); + _cutshortsq = static_cast(cutsqmax); + UCL_H_Vec dview_elem2param(nelements*nelements*nelements, *(this->ucl_device), UCL_WRITE_ONLY); @@ -275,7 +281,7 @@ void TersoffZT::compute(const int f_ago, const int inum_full, const int nall, this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); if (!success) return; - _max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); + this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); } this->atom->cast_x_data(host_x,host_type); @@ -283,11 +289,13 @@ void TersoffZT::compute(const int f_ago, const int inum_full, const int nall, this->atom->add_x_data(host_x,host_type); // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { + if (nall*this->_max_nbors > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); + _zetaij.resize(this->_max_nbors*_nmax); } + this->_ainum=nlist; + int _eflag; if (eflag) _eflag=1; @@ -354,7 +362,7 @@ int ** TersoffZT::compute(const int ago, const int inum_full, // Build neighbor list on GPU if necessary if (ago==0) { - _max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, + this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, sublo, subhi, tag, nspecial, special, success); if (!success) return NULL; @@ -368,11 +376,13 @@ int ** TersoffZT::compute(const int ago, const int inum_full, *jnum=this->nbor->host_acc.begin(); // re-allocate zetaij if necessary - if (nall*_max_nbors > _zetaij.cols()) { + if (nall*this->_max_nbors > _zetaij.cols()) { int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(_max_nbors*_nmax); + _zetaij.resize(this->_max_nbors*_nmax); } + this->_ainum=nall; + int _eflag; if (eflag) _eflag=1; @@ -427,9 +437,32 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { else vflag=0; - int ainum=this->ans->inum(); + // build the short neighbor list + int ainum=this->_ainum; int nbor_pitch=this->nbor->nbor_pitch(); - int GX=static_cast(ceil(static_cast(this->ans->inum())/ + int GX=static_cast(ceil(static_cast(ainum)/ + (BX/this->_threads_per_atom))); + + this->k_short_nbor.set_size(GX,BX); + this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &ainum, + &nbor_pitch, &this->_threads_per_atom); + + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->_ainum)/ + (BX/(JTHREADS*KTHREADS)))); + + this->k_zeta.set_size(GX,BX); + this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + &map, &elem2param, &_nelements, &_nparams, &_zetaij, + &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, + &_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom); + + ainum=this->ans->inum(); + nbor_pitch=this->nbor->nbor_pitch(); + GX=static_cast(ceil(static_cast(this->ans->inum())/ (BX/this->_threads_per_atom))); this->time_pair.start(); @@ -449,6 +482,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &evatom); @@ -463,7 +497,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); @@ -472,7 +506,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &this->nbor->dev_acc, + &this->nbor->dev_acc, &this->dev_short_nbor, &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor); } diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 9509b9802c..439d4028df 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -109,7 +109,7 @@ texture ts6_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ __local acctyp red_acc[BLOCK_PAIR]; \ red_acc[tid]=z; \ @@ -158,7 +158,7 @@ texture ts6_tex; ans[ii]=old; \ } -#define store_zeta(z, tid, t_per_atom, offset) \ +#define acc_zeta(z, tid, t_per_atom, offset) \ if (t_per_atom>1) { \ for (unsigned int s=t_per_atom/2; s>0; s>>=1) { \ z += shfl_xor(z, s, t_per_atom); \ @@ -167,6 +167,57 @@ texture ts6_tex; #endif +__kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, + const numtyp cutshortsq, + const __global int * dev_nbor, + const __global int * dev_packed, + __global int * dev_short_nbor, + const int inum, const int nbor_pitch, + const int t_per_atom) { + __local int n_stride; + int tid, ii, offset; + atom_info(t_per_atom,ii,tid,offset); + + if (ii { UCL_Kernel k_zeta; UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex, ts6_tex; - int _max_nbors; numtyp _global_e,_global_a_0,_global_epsilon_0; + numtyp _cutshortsq; private: bool _allocated; From ea2b01e83b910d29ef487ff51c88b22d8059d434 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 8 Jul 2017 20:17:31 -0500 Subject: [PATCH 254/439] Refactored 3-body gpu styles to remove code duplication --- lib/gpu/lal_base_three.cpp | 4 + lib/gpu/lal_base_three.h | 6 +- lib/gpu/lal_tersoff.cpp | 152 ++----------------------------- lib/gpu/lal_tersoff.h | 15 --- lib/gpu/lal_tersoff_mod.cpp | 176 ++---------------------------------- lib/gpu/lal_tersoff_mod.h | 15 --- lib/gpu/lal_tersoff_zbl.cpp | 176 ++---------------------------------- lib/gpu/lal_tersoff_zbl.h | 15 --- 8 files changed, 28 insertions(+), 531 deletions(-) diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index fd9fc7f272..4e8a95937c 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -180,6 +180,8 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist, if (!success) return NULL; + _nall = nall; + // originally the requirement that nall == nlist was enforced // to allow direct indexing neighbors of neighbors after re-arrangement // nbor->get_host3(nall,nlist,ilist,numj,firstneigh,block_size()); @@ -214,6 +216,8 @@ inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum, return 0; atom->cast_copy_x(host_x,host_type); + _nall = nall; + int mn; nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, tag, nspecial, special, success, mn); diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h index d03a7521cd..fde1936b25 100644 --- a/lib/gpu/lal_base_three.h +++ b/lib/gpu/lal_base_three.h @@ -74,7 +74,7 @@ class BaseThree { } /// Check if there is enough storage for neighbors and realloc if not - /** \param nlocal number of particles whose nbors must be stored on device + /** \param inum number of particles whose nbors must be stored on device * \param max_nbors maximum number of neighbors * \param success set to false if insufficient memory * \note olist_size=total number of local particles **/ @@ -83,7 +83,7 @@ class BaseThree { } /// Check if there is enough storage for neighbors and realloc if not - /** \param nlocal number of particles whose nbors must be stored on device + /** \param inum number of particles whose nbors must be stored on device * \param host_inum number of particles whose nbors need to copied to host * \param max_nbors current maximum number of neighbors * \note host_inum is 0 if the host is performing neighboring @@ -203,7 +203,7 @@ class BaseThree { int _block_pair, _block_size, _threads_per_atom, _end_command_queue; int _gpu_nbor; double _max_bytes, _max_an_bytes; - int _max_nbors, _ainum; + int _max_nbors, _ainum, _nall; double _gpu_overhead, _driver_overhead; UCL_D_Vec *_nbor_data; diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index d830499257..cb4a3fdbd6 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -225,151 +225,6 @@ double TersoffT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, - const double cpu_time, bool &success) { - this->acc_timers(); - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return; - } - - int ago=this->hd_balancer.ago_first(f_ago); - int inum=this->hd_balancer.balance(ago,inum_full,cpu_time); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nlist; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { - this->acc_timers(); - - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return NULL; - } - - this->hd_balancer.balance(cpu_time); - int inum=this->hd_balancer.get_gpu_count(ago,inum_full); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nall; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -400,6 +255,13 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + nbor_pitch=this->nbor->nbor_pitch(); GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); diff --git a/lib/gpu/lal_tersoff.h b/lib/gpu/lal_tersoff.h index 5e2bedfeef..fd01af031a 100644 --- a/lib/gpu/lal_tersoff.h +++ b/lib/gpu/lal_tersoff.h @@ -47,21 +47,6 @@ class Tersoff : public BaseThree { const double* h, const double* gamma, const double* beta, const double* powern, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, const double cpu_time, bool &success); - - /// Pair loop with device neighboring - int ** compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index ba1804c37e..02000d77d3 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -225,175 +225,6 @@ double TersoffMT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffMT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, - const double cpu_time, bool &success) { - this->acc_timers(); - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return; - } - - int ago=this->hd_balancer.ago_first(f_ago); - int inum=this->hd_balancer.balance(ago,inum_full,cpu_time); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nlist; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffMT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { - this->acc_timers(); - - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return NULL; - } - - this->hd_balancer.balance(cpu_time); - int inum=this->hd_balancer.get_gpu_count(ago,inum_full); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nall; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -424,6 +255,13 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + nbor_pitch=this->nbor->nbor_pitch(); GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); diff --git a/lib/gpu/lal_tersoff_mod.h b/lib/gpu/lal_tersoff_mod.h index 286a23fa6f..ab1560d951 100644 --- a/lib/gpu/lal_tersoff_mod.h +++ b/lib/gpu/lal_tersoff_mod.h @@ -47,21 +47,6 @@ class TersoffMod : public BaseThree { const double* h, const double* beta, const double* powern, const double* powern_del, const double* ca1, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, const double cpu_time, bool &success); - - /// Pair loop with device neighboring - int ** compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 6efa8b9487..33edabd799 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -250,175 +250,6 @@ double TersoffZT::host_memory_usage() const { #define KTHREADS this->_threads_per_atom #define JTHREADS this->_threads_per_atom -// --------------------------------------------------------------------------- -// Copy nbor list from host if necessary and then calculate forces, virials,.. -// --------------------------------------------------------------------------- -template -void TersoffZT::compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, - const bool eflag, const bool vflag, const bool eatom, - const bool vatom, int &host_start, - const double cpu_time, bool &success) { - this->acc_timers(); - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return; - } - - int ago=this->hd_balancer.ago_first(f_ago); - int inum=this->hd_balancer.balance(ago,inum_full,cpu_time); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - if (ago==0) { - this->reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success); - if (!success) - return; - this->_max_nbors = this->nbor->max_nbor_loop(nlist,numj,ilist); - } - - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nlist; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nlist; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom,ilist); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); -} - -// --------------------------------------------------------------------------- -// Reneighbor on GPU if necessary and then compute forces, virials, energies -// --------------------------------------------------------------------------- -template -int ** TersoffZT::compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, tagint *tag, - int **nspecial, tagint **special, const bool eflag, - const bool vflag, const bool eatom, - const bool vatom, int &host_start, - int **ilist, int **jnum, - const double cpu_time, bool &success) { - this->acc_timers(); - - if (inum_full==0) { - host_start=0; - // Make sure textures are correct if realloc by a different hybrid style - this->resize_atom(0,nall,success); - this->zero_timers(); - return NULL; - } - - this->hd_balancer.balance(cpu_time); - int inum=this->hd_balancer.get_gpu_count(ago,inum_full); - this->ans->inum(inum); - #ifdef THREE_CONCURRENT - this->ans2->inum(inum); - #endif - host_start=inum; - - // Build neighbor list on GPU if necessary - if (ago==0) { - this->_max_nbors = this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type, - sublo, subhi, tag, nspecial, special, success); - if (!success) - return NULL; - this->hd_balancer.start_timer(); - } else { - this->atom->cast_x_data(host_x,host_type); - this->hd_balancer.start_timer(); - this->atom->add_x_data(host_x,host_type); - } - *ilist=this->nbor->host_ilist.begin(); - *jnum=this->nbor->host_acc.begin(); - - // re-allocate zetaij if necessary - if (nall*this->_max_nbors > _zetaij.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - _zetaij.resize(this->_max_nbors*_nmax); - } - - this->_ainum=nall; - - int _eflag; - if (eflag) - _eflag=1; - else - _eflag=0; - - int ainum=nall; - int nbor_pitch=this->nbor->nbor_pitch(); - int BX=this->block_pair(); - int GX=static_cast(ceil(static_cast(ainum)/ - (BX/(JTHREADS*KTHREADS)))); - - this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, - &map, &elem2param, &_nelements, &_nparams, &_zetaij, - &this->nbor->dev_nbor, &this->_nbor_data->begin(), - &_eflag, &ainum, &nbor_pitch, &this->_threads_per_atom); - - int evatom=0; - if (eatom || vatom) - evatom=1; - #ifdef THREE_CONCURRENT - this->ucl_device->sync(); - #endif - loop(eflag,vflag,evatom); - this->ans->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans); - #ifdef THREE_CONCURRENT - this->ans2->copy_answers(eflag,vflag,eatom,vatom); - this->device->add_ans_object(this->ans2); - #endif - this->hd_balancer.stop_timer(); - - return this->nbor->host_jlist.begin()-host_start; -} - // --------------------------------------------------------------------------- // Calculate energies, forces, and torques // --------------------------------------------------------------------------- @@ -449,6 +280,13 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); + // re-allocate zetaij if necessary + int nall = this->_nall; + if (nall*this->_max_nbors > _zetaij.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + _zetaij.resize(this->_max_nbors*_nmax); + } + nbor_pitch=this->nbor->nbor_pitch(); GX=static_cast(ceil(static_cast(this->_ainum)/ (BX/(JTHREADS*KTHREADS)))); diff --git a/lib/gpu/lal_tersoff_zbl.h b/lib/gpu/lal_tersoff_zbl.h index a5f1ace754..0e6cac9587 100644 --- a/lib/gpu/lal_tersoff_zbl.h +++ b/lib/gpu/lal_tersoff_zbl.h @@ -49,21 +49,6 @@ class TersoffZBL : public BaseThree { const double* ZBLcut, const double* ZBLexpscale, const double global_e, const double global_a_0, const double global_epsilon_0, const double* cutsq); - /// Pair loop with host neighboring - void compute(const int f_ago, const int inum_full, const int nall, - const int nlist, double **host_x, int *host_type, - int *ilist, int *numj, int **firstneigh, const bool eflag, - const bool vflag, const bool eatom, const bool vatom, - int &host_start, const double cpu_time, bool &success); - - /// Pair loop with device neighboring - int ** compute(const int ago, const int inum_full, - const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, tagint *tag, int **nspecial, - tagint **special, const bool eflag, const bool vflag, - const bool eatom, const bool vatom, int &host_start, - int **ilist, int **numj, const double cpu_time, bool &success); - /// Clear all host and device data /** \note This is called at the beginning of the init() routine **/ void clear(); From 8c9db3ea0010be90236beb490e8deb64c9c2a785 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Mon, 10 Jul 2017 23:50:21 -0500 Subject: [PATCH 255/439] Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu styles --- lib/gpu/lal_tersoff.cpp | 4 +- lib/gpu/lal_tersoff.cu | 75 ++++++++++++++++++-------------- lib/gpu/lal_tersoff_mod.cpp | 4 +- lib/gpu/lal_tersoff_mod.cu | 73 ++++++++++++++++++------------- lib/gpu/lal_tersoff_zbl.cpp | 4 +- lib/gpu/lal_tersoff_zbl.cu | 85 +++++++++++++++++++++---------------- 6 files changed, 145 insertions(+), 100 deletions(-) diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index cb4a3fdbd6..a63d286d9c 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -250,7 +250,8 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + this->k_short_nbor.run(&this->atom->x, &cutsq, &map, + &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -283,6 +284,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq, &map, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 9faa59c34d..0026fb97cb 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -165,7 +165,10 @@ texture ts5_tex; #endif __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, - const numtyp cutshortsq, + const __global numtyp *restrict cutsq, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, @@ -182,6 +185,8 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; + int itype=ix.w; + itype=map[itype]; int ncount = 0; int m = nbor; @@ -195,6 +200,9 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; + int jtype=jx.w; + jtype=map[jtype]; + int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -202,7 +210,7 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; // compute zeta_ij z = (acctyp)0; @@ -391,6 +399,7 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -426,9 +435,14 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_, int itype=ix.w; itype=map[itype]; + // recalculate numj and nbor_end for use of the short nbor list + numj = dev_short_nbor[nbor]; + nbor += n_stride; + nbor_end = nbor+fast_mul(numj,n_stride); + for ( ; nbor0) - energy+=feng[1]; - if (vflag>0) { - virial[0] += delx*delx*force; - virial[1] += dely*dely*force; - virial[2] += delz*delz*force; - virial[3] += delx*dely*force; - virial[4] += delx*delz*force; - virial[5] += dely*delz*force; - } + if (eflag>0) + energy+=feng[1]; + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; } } // for nbor @@ -556,7 +569,7 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -669,7 +682,7 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, const __global int * dev_nbor, const __global int * dev_packed, const __global int * dev_acc, - const __global int * dev_short_nbor, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -738,7 +751,7 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; @@ -978,7 +991,7 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 02000d77d3..c37c07f1a1 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -250,7 +250,8 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + this->k_short_nbor.run(&this->atom->x, &cutsq, &map, + &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -283,6 +284,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq, &map, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index 75bacc2179..555485a1b2 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -165,7 +165,10 @@ texture ts5_tex; #endif __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, - const numtyp cutshortsq, + const __global numtyp *restrict cutsq, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, @@ -182,6 +185,8 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; + int itype=ix.w; + itype=map[itype]; int ncount = 0; int m = nbor; @@ -195,6 +200,9 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; + int jtype=jx.w; + jtype=map[jtype]; + int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -202,7 +210,7 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; // compute zeta_ij z = (acctyp)0; @@ -392,6 +400,7 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -427,9 +436,14 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_, int itype=ix.w; itype=map[itype]; + // recalculate numj and nbor_end for use of the short nbor list + numj = dev_short_nbor[nbor]; + nbor += n_stride; + nbor_end = nbor+fast_mul(numj,n_stride); + for ( ; nbor0) - energy+=feng[1]; - if (vflag>0) { - virial[0] += delx*delx*force; - virial[1] += dely*dely*force; - virial[2] += delz*delz*force; - virial[3] += delx*dely*force; - virial[4] += delx*delz*force; - virial[5] += dely*delz*force; - } + if (eflag>0) + energy+=feng[1]; + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; } } // for nbor @@ -560,7 +573,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -748,7 +761,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; @@ -997,7 +1010,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 33edabd799..827613067c 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -275,7 +275,8 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + this->k_short_nbor.run(&this->atom->x, &cutsq, &map, + &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); @@ -309,6 +310,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { &_global_e, &_global_a_0, &_global_epsilon_0, &cutsq, &map, &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), + &this->dev_short_nbor, &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom); diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 439d4028df..89ae72df8a 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -168,7 +168,10 @@ texture ts6_tex; #endif __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, - const numtyp cutshortsq, + const __global numtyp *restrict cutsq, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, @@ -185,6 +188,8 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; + int itype=ix.w; + itype=map[itype]; int ncount = 0; int m = nbor; @@ -198,6 +203,9 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; + int jtype=jx.w; + jtype=map[jtype]; + int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -205,7 +213,7 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; // compute zeta_ij z = (acctyp)0; @@ -403,6 +411,7 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, @@ -440,9 +449,14 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_, int itype=ix.w; itype=map[itype]; + // recalculate numj and nbor_end for use of the short nbor list + numj = dev_short_nbor[nbor]; + nbor += n_stride; + nbor_end = nbor+fast_mul(numj,n_stride); + for ( ; nbor0) - energy+=feng[1]; - if (vflag>0) { - virial[0] += delx*delx*force; - virial[1] += dely*dely*force; - virial[2] += delz*delz*force; - virial[3] += delx*dely*force; - virial[4] += delx*delz*force; - virial[5] += dely*delz*force; - } + if (eflag>0) + energy+=feng[1]; + if (vflag>0) { + virial[0] += delx*delx*force; + virial[1] += dely*dely*force; + virial[2] += delz*delz*force; + virial[3] += delx*dely*force; + virial[4] += delx*delz*force; + virial[5] += dely*delz*force; } } // for nbor @@ -576,7 +589,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -758,7 +771,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; @@ -998,7 +1011,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - if (rsq1 > cutsq[ijparam]) continue; +// if (rsq1 > cutsq[ijparam]) continue; numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; From cdac5f496c531a851b1bdc5b6177f590150c9fff Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Tue, 11 Jul 2017 00:13:56 -0500 Subject: [PATCH 256/439] Built 3-body short neighbor list for the 3-body kernels using per-pair cutoffs for vashishta gpu style --- lib/gpu/lal_vashishta.cpp | 3 ++- lib/gpu/lal_vashishta.cu | 22 +++++++++++++++++----- 2 files changed, 19 insertions(+), 6 deletions(-) diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 55318bb3b0..d03ac992bd 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -233,7 +233,8 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/this->_threads_per_atom))); this->k_short_nbor.set_size(GX,BX); - this->k_short_nbor.run(&this->atom->x, &_cutshortsq, + this->k_short_nbor.run(&this->atom->x, ¶m4, &map, + &elem2param, &_nelements, &_nparams, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->dev_short_nbor, &ainum, &nbor_pitch, &this->_threads_per_atom); diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index 7449b18f6b..d226aba6dd 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -137,7 +137,10 @@ texture param5_tex; #endif __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, - const numtyp cutshortsq, + const __global numtyp4 *restrict param4, + const __global int *restrict map, + const __global int *restrict elem2param, + const int nelements, const int nparams, const __global int * dev_nbor, const __global int * dev_packed, __global int * dev_short_nbor, @@ -154,6 +157,8 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, n_stride,nbor_end,nbor); numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; + int itype=ix.w; + itype=map[itype]; int ncount = 0; int m = nbor; @@ -167,6 +172,9 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, j &= NEIGHMASK; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; + int jtype=jx.w; + jtype=map[jtype]; + int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 numtyp delx = ix.x-jx.x; @@ -174,7 +182,7 @@ __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_, numtyp delz = ix.z-jx.z; numtyp rsq = delx*delx+dely*dely+delz*delz; - if (rsq param_r0sq_ij) continue; + +// if (rsq1 > param_r0sq_ij) continue; + param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w; @@ -592,7 +602,8 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_, int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij = param4_ijparam.x; - if (rsq1 > param_r0sq_ij) continue; + +// if (rsq1 > param_r0sq_ij) continue; param_gamma_ij=param4_ijparam.y; param_r0_ij = param4_ijparam.w; @@ -742,7 +753,8 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_, int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij=param4_ijparam.x; - if (rsq1 > param_r0sq_ij) continue; + +// if (rsq1 > param_r0sq_ij) continue; param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w; From 6b19016deb3ef6357bb7b912e24d4d498f79fad0 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 12 Jul 2017 15:54:44 -0600 Subject: [PATCH 257/439] cmake: initial commit --- .gitignore | 8 +++++ CMakeLists.txt | 84 ++++++++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 92 insertions(+) create mode 100644 CMakeLists.txt diff --git a/.gitignore b/.gitignore index 74e511515e..50b970249a 100644 --- a/.gitignore +++ b/.gitignore @@ -32,3 +32,11 @@ log.cite .Trashes ehthumbs.db Thumbs.db + +#cmake +/build* +/CMakeCache.txt +/CMakeFiles/ +/Makefile +/cmake_install.cmake +/lmp diff --git a/CMakeLists.txt b/CMakeLists.txt new file mode 100644 index 0000000000..9bcf3118ae --- /dev/null +++ b/CMakeLists.txt @@ -0,0 +1,84 @@ +cmake_minimum_required(VERSION 3.1) + +project(lammps) +set(SOVERSION 0) + +if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) + #release comes with -O3 by default + set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) +endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) + +enable_language(CXX) + +###################################################################### +# compiler tests +# these need ot be done early (before further tests). +##################################################################### + +include(CheckCCompilerFlag) + +######################################################################## +# User input options # +######################################################################## +option(BUILD_SHARED_LIBS "Build shared libs" OFF) +include(GNUInstallDirs) + +option(ENABLE_MPI "Build MPI version" OFF) +if(ENABLE_MPI) + find_package(MPI) + include_directories(${MPI_C_INCLUDE_PATH}) + set(MPI_SOURCES) +else() + file(GLOB MPI_SOURCES src/STUBS/mpi.c) + include_directories(src/STUBS) + set(MPI_CXX_LIBRARIES) +endif() + +find_package(UnixCommands) + +option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) + +######################################################################## +# Basic system tests (standard libraries, headers, functions, types) # +######################################################################## +include(CheckIncludeFile) +foreach(HEADER math.h) + check_include_file(${HEADER} FOUND_${HEADER}) + if(NOT FOUND_${HEADER}) + message(FATAL_ERROR "Could not find needed header - ${HEADER}") + endif(NOT FOUND_${HEADER}) +endforeach(HEADER) + +set(MATH_LIBRARIES "m" CACHE STRING "math library") +mark_as_advanced( MATH_LIBRARIES ) +include(CheckLibraryExists) +foreach(FUNC sin cos) + check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) + if(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) + message(FATAL_ERROR "Could not find needed math function - ${FUNC}") + endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) +endforeach(FUNC) + +###################################### +# Include the following subdirectory # +###################################### + +#Do NOT go into src to not conflict with old Makefile build system +#add_subdirectory(src) + +file(GLOB LIB_SOURCES src/*.cpp) +file(GLOB LMP_SOURCES src/main.cpp) +list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) + +add_custom_target(style COMMAND ${BASH} Make.sh style WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/src) +add_library(lammps ${LIB_SOURCES} ${MPI_SOURCES}) +add_dependencies(lammps style) +# better but slower +#add_custom_command(TARGET lammps PRE_BUILD COMMAND ${BASH} Make.sh style WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/src) +target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${MATH_LIBRARIES}) +set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) +install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) + +add_executable(lmp ${LMP_SOURCES}) +target_link_libraries(lmp lammps) +install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR}) From bfb449cec9788dfa649ab7bbb17964364768c3be Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 13 Jul 2017 22:54:48 -0600 Subject: [PATCH 258/439] cmake: furhter improvments * Add support for one package * Add support for JPEG as external package * Use pre-generated style header * TODO write a script to generate them --- CMakeLists.txt => cmake/CMakeLists.txt | 39 ++++++++--- cmake/Headers/package.h.cmakein | 1 + cmake/Headers/style_angle.h | 3 + cmake/Headers/style_atom.h | 9 +++ cmake/Headers/style_body.h | 1 + cmake/Headers/style_bond.h | 3 + cmake/Headers/style_command.h | 23 +++++++ cmake/Headers/style_compute.h | 66 +++++++++++++++++++ cmake/Headers/style_dihedral.h | 3 + cmake/Headers/style_dump.h | 9 +++ cmake/Headers/style_fix.h | 89 ++++++++++++++++++++++++++ cmake/Headers/style_improper.h | 3 + cmake/Headers/style_integrate.h | 3 + cmake/Headers/style_kspace.h | 1 + cmake/Headers/style_minimize.h | 6 ++ cmake/Headers/style_nbin.h | 2 + cmake/Headers/style_npair.h | 36 +++++++++++ cmake/Headers/style_nstencil.h | 21 ++++++ cmake/Headers/style_ntopo.h | 13 ++++ cmake/Headers/style_pair.h | 47 ++++++++++++++ cmake/Headers/style_reader.h | 3 + cmake/Headers/style_region.h | 9 +++ 22 files changed, 381 insertions(+), 9 deletions(-) rename CMakeLists.txt => cmake/CMakeLists.txt (71%) create mode 100644 cmake/Headers/package.h.cmakein create mode 100644 cmake/Headers/style_angle.h create mode 100644 cmake/Headers/style_atom.h create mode 100644 cmake/Headers/style_body.h create mode 100644 cmake/Headers/style_bond.h create mode 100644 cmake/Headers/style_command.h create mode 100644 cmake/Headers/style_compute.h create mode 100644 cmake/Headers/style_dihedral.h create mode 100644 cmake/Headers/style_dump.h create mode 100644 cmake/Headers/style_fix.h create mode 100644 cmake/Headers/style_improper.h create mode 100644 cmake/Headers/style_integrate.h create mode 100644 cmake/Headers/style_kspace.h create mode 100644 cmake/Headers/style_minimize.h create mode 100644 cmake/Headers/style_nbin.h create mode 100644 cmake/Headers/style_npair.h create mode 100644 cmake/Headers/style_nstencil.h create mode 100644 cmake/Headers/style_ntopo.h create mode 100644 cmake/Headers/style_pair.h create mode 100644 cmake/Headers/style_reader.h create mode 100644 cmake/Headers/style_region.h diff --git a/CMakeLists.txt b/cmake/CMakeLists.txt similarity index 71% rename from CMakeLists.txt rename to cmake/CMakeLists.txt index 9bcf3118ae..4dd54ddf90 100644 --- a/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -29,8 +29,8 @@ if(ENABLE_MPI) include_directories(${MPI_C_INCLUDE_PATH}) set(MPI_SOURCES) else() - file(GLOB MPI_SOURCES src/STUBS/mpi.c) - include_directories(src/STUBS) + file(GLOB MPI_SOURCES ${CMAKE_SOURCE_DIR}/../src/STUBS/mpi.c) + include_directories(${CMAKE_SOURCE_DIR}/../src/STUBS) set(MPI_CXX_LIBRARIES) endif() @@ -38,6 +38,19 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) +set(PACKAGES ASPHERE) +foreach(PKG ${PACKAGES}) + option(ENABLE_${PKG} "Build ${PKG} Package" OFF) +endforeach() + +find_package(JPEG) +if(JPEG_FOUND) + add_definitions(-DLAMMPS_JPEG) + include_directories(${JPEG_INCLUDE_DIR}) +else() + set(JPEG_LIBRARIES) +endif() + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## @@ -66,16 +79,24 @@ endforeach(FUNC) #Do NOT go into src to not conflict with old Makefile build system #add_subdirectory(src) -file(GLOB LIB_SOURCES src/*.cpp) -file(GLOB LMP_SOURCES src/main.cpp) +file(GLOB LIB_SOURCES ${CMAKE_SOURCE_DIR}/../src/*.cpp) +file(GLOB LMP_SOURCES ${CMAKE_SOURCE_DIR}/../src/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) -add_custom_target(style COMMAND ${BASH} Make.sh style WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/src) +foreach(PKG ${PACKAGES}) + if(ENABLE_${PKG}) + file(GLOB ${PKG}_SOURCES ${CMAKE_SOURCE_DIR}/../src/${PKG}/*.cpp) + list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) + include_directories(${CMAKE_SOURCE_DIR}/../src/${PKG}) + endif() +endforeach() +include_directories(${CMAKE_SOURCE_DIR}/../src) +include_directories(${CMAKE_SOURCE_DIR}/Headers) +configure_file(${CMAKE_SOURCE_DIR}/Headers/package.h.cmakein ${CMAKE_BINARY_DIR}/cmake/package.h) +include_directories(${CMAKE_BINARY_DIR}/cmake) + add_library(lammps ${LIB_SOURCES} ${MPI_SOURCES}) -add_dependencies(lammps style) -# better but slower -#add_custom_command(TARGET lammps PRE_BUILD COMMAND ${BASH} Make.sh style WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/src) -target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${MATH_LIBRARIES}) +target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${JPEG_LIBRARIES} ${MATH_LIBRARIES}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) diff --git a/cmake/Headers/package.h.cmakein b/cmake/Headers/package.h.cmakein new file mode 100644 index 0000000000..f582f6f7d5 --- /dev/null +++ b/cmake/Headers/package.h.cmakein @@ -0,0 +1 @@ +#cmakedefine ENABLE_ASPHERE diff --git a/cmake/Headers/style_angle.h b/cmake/Headers/style_angle.h new file mode 100644 index 0000000000..8b395b557f --- /dev/null +++ b/cmake/Headers/style_angle.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "angle_hybrid.h" +#include "angle_zero.h" diff --git a/cmake/Headers/style_atom.h b/cmake/Headers/style_atom.h new file mode 100644 index 0000000000..ec4e5d7d20 --- /dev/null +++ b/cmake/Headers/style_atom.h @@ -0,0 +1,9 @@ +#include "package.h" +#include "atom_vec_atomic.h" +#include "atom_vec_body.h" +#include "atom_vec_charge.h" +#include "atom_vec_ellipsoid.h" +#include "atom_vec_hybrid.h" +#include "atom_vec_line.h" +#include "atom_vec_sphere.h" +#include "atom_vec_tri.h" diff --git a/cmake/Headers/style_body.h b/cmake/Headers/style_body.h new file mode 100644 index 0000000000..b2b5c1f82e --- /dev/null +++ b/cmake/Headers/style_body.h @@ -0,0 +1 @@ +#include "package.h" diff --git a/cmake/Headers/style_bond.h b/cmake/Headers/style_bond.h new file mode 100644 index 0000000000..d18a31ca91 --- /dev/null +++ b/cmake/Headers/style_bond.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "bond_hybrid.h" +#include "bond_zero.h" diff --git a/cmake/Headers/style_command.h b/cmake/Headers/style_command.h new file mode 100644 index 0000000000..08f90396f7 --- /dev/null +++ b/cmake/Headers/style_command.h @@ -0,0 +1,23 @@ +#include "balance.h" +#include "change_box.h" +#include "create_atoms.h" +#include "create_bonds.h" +#include "create_box.h" +#include "delete_atoms.h" +#include "delete_bonds.h" +#include "displace_atoms.h" +#include "info.h" +#include "minimize.h" +#include "read_data.h" +#include "read_dump.h" +#include "read_restart.h" +#include "replicate.h" +#include "rerun.h" +#include "run.h" +#include "set.h" +#include "velocity.h" +#include "write_coeff.h" +#include "write_data.h" +#include "write_dump.h" +#include "package.h" +#include "write_restart.h" diff --git a/cmake/Headers/style_compute.h b/cmake/Headers/style_compute.h new file mode 100644 index 0000000000..bfcd053ed6 --- /dev/null +++ b/cmake/Headers/style_compute.h @@ -0,0 +1,66 @@ +#include "package.h" +#include "compute_angle.h" +#include "compute_angle_local.h" +#include "compute_angmom_chunk.h" +#include "compute_bond.h" +#include "compute_bond_local.h" +#include "compute_centro_atom.h" +#include "compute_chunk_atom.h" +#include "compute_cluster_atom.h" +#include "compute_cna_atom.h" +#include "compute_com.h" +#include "compute_com_chunk.h" +#include "compute_contact_atom.h" +#include "compute_coord_atom.h" +#include "compute_dihedral.h" +#include "compute_dihedral_local.h" +#include "compute_dipole_chunk.h" +#include "compute_displace_atom.h" +#ifdef ENABLE_ASPHERE +#include "compute_erotate_asphere.h" +#endif +#include "compute_erotate_sphere.h" +#include "compute_erotate_sphere_atom.h" +#include "compute_global_atom.h" +#include "compute_group_group.h" +#include "compute_gyration.h" +#include "compute_gyration_chunk.h" +#include "compute_heat_flux.h" +#include "compute_hexorder_atom.h" +#include "compute_improper.h" +#include "compute_improper_local.h" +#include "compute_inertia_chunk.h" +#include "compute_ke.h" +#include "compute_ke_atom.h" +#include "compute_msd.h" +#include "compute_msd_chunk.h" +#include "compute_omega_chunk.h" +#include "compute_orientorder_atom.h" +#include "compute_pair.h" +#include "compute_pair_local.h" +#include "compute_pe.h" +#include "compute_pe_atom.h" +#include "compute_pressure.h" +#include "compute_property_atom.h" +#include "compute_property_chunk.h" +#include "compute_property_local.h" +#include "compute_rdf.h" +#include "compute_reduce.h" +#include "compute_reduce_region.h" +#include "compute_slice.h" +#include "compute_stress_atom.h" +#include "compute_temp.h" +#ifdef ENABLE_ASPHERE +#include "compute_temp_asphere.h" +#endif +#include "compute_temp_chunk.h" +#include "compute_temp_com.h" +#include "compute_temp_deform.h" +#include "compute_temp_partial.h" +#include "compute_temp_profile.h" +#include "compute_temp_ramp.h" +#include "compute_temp_region.h" +#include "compute_temp_sphere.h" +#include "compute_torque_chunk.h" +#include "compute_vacf.h" +#include "compute_vcm_chunk.h" diff --git a/cmake/Headers/style_dihedral.h b/cmake/Headers/style_dihedral.h new file mode 100644 index 0000000000..26cb4a815a --- /dev/null +++ b/cmake/Headers/style_dihedral.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "dihedral_hybrid.h" +#include "dihedral_zero.h" diff --git a/cmake/Headers/style_dump.h b/cmake/Headers/style_dump.h new file mode 100644 index 0000000000..bc8477a6bf --- /dev/null +++ b/cmake/Headers/style_dump.h @@ -0,0 +1,9 @@ +#include "package.h" +#include "dump_atom.h" +#include "dump_cfg.h" +#include "dump_custom.h" +#include "dump_dcd.h" +#include "dump_image.h" +#include "dump_local.h" +#include "dump_movie.h" +#include "dump_xyz.h" diff --git a/cmake/Headers/style_fix.h b/cmake/Headers/style_fix.h new file mode 100644 index 0000000000..5d142e086b --- /dev/null +++ b/cmake/Headers/style_fix.h @@ -0,0 +1,89 @@ +#include "package.h" +#include "fix_adapt.h" +#include "fix_addforce.h" +#include "fix_ave_atom.h" +#include "fix_ave_chunk.h" +#include "fix_ave_correlate.h" +#include "fix_ave_histo.h" +#include "fix_ave_histo_weight.h" +#include "fix_ave_time.h" +#include "fix_aveforce.h" +#include "fix_balance.h" +#include "fix_box_relax.h" +#include "fix_controller.h" +#include "fix_deform.h" +#include "fix_deprecated.h" +#include "fix_drag.h" +#include "fix_dt_reset.h" +#include "fix_enforce2d.h" +#include "fix_external.h" +#include "fix_gravity.h" +#include "fix_group.h" +#include "fix_halt.h" +#include "fix_heat.h" +#include "fix_indent.h" +#include "fix_langevin.h" +#include "fix_lineforce.h" +#include "fix_minimize.h" +#include "fix_momentum.h" +#include "fix_move.h" +#include "fix_nph.h" +#ifdef ENABLE_ASPHERE +#include "fix_nph_asphere.h" +#endif +#include "fix_nph_sphere.h" +#include "fix_npt.h" +#ifdef ENABLE_ASPHERE +#include "fix_npt_asphere.h" +#endif +#include "fix_npt_sphere.h" +#include "fix_nve.h" +#ifdef ENABLE_ASPHERE +#include "fix_nve_asphere.h" +#include "fix_nve_asphere_noforce.h" +#endif +#include "fix_nve_limit.h" +#ifdef ENABLE_ASPHERE +#include "fix_nve_line.h" +#endif +#include "fix_nve_noforce.h" +#include "fix_nve_sphere.h" +#ifdef ENABLE_ASPHERE +#include "fix_nve_tri.h" +#endif +#include "fix_nvt.h" +#ifdef ENABLE_ASPHERE +#include "fix_nvt_asphere.h" +#endif +#include "fix_nvt_sllod.h" +#include "fix_nvt_sphere.h" +#include "fix_planeforce.h" +#include "fix_press_berendsen.h" +#include "fix_print.h" +#include "fix_property_atom.h" +#include "fix_read_restart.h" +#include "fix_recenter.h" +#include "fix_respa.h" +#include "fix_restrain.h" +#include "fix_setforce.h" +#include "fix_shear_history.h" +#include "fix_spring.h" +#include "fix_spring_chunk.h" +#include "fix_spring_rg.h" +#include "fix_spring_self.h" +#include "fix_store.h" +#include "fix_store_force.h" +#include "fix_store_state.h" +#include "fix_temp_berendsen.h" +#include "fix_temp_csld.h" +#include "fix_temp_csvr.h" +#include "fix_temp_rescale.h" +#include "fix_tmd.h" +#include "fix_vector.h" +#include "fix_viscous.h" +#include "fix_wall_harmonic.h" +#include "fix_wall_lj1043.h" +#include "fix_wall_lj126.h" +#include "fix_wall_lj93.h" +#include "fix_wall_reflect.h" +#include "fix_wall_region.h" diff --git a/cmake/Headers/style_improper.h b/cmake/Headers/style_improper.h new file mode 100644 index 0000000000..3de3047d73 --- /dev/null +++ b/cmake/Headers/style_improper.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "improper_hybrid.h" +#include "improper_zero.h" diff --git a/cmake/Headers/style_integrate.h b/cmake/Headers/style_integrate.h new file mode 100644 index 0000000000..0a2fd00cf7 --- /dev/null +++ b/cmake/Headers/style_integrate.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "respa.h" +#include "verlet.h" diff --git a/cmake/Headers/style_kspace.h b/cmake/Headers/style_kspace.h new file mode 100644 index 0000000000..b2b5c1f82e --- /dev/null +++ b/cmake/Headers/style_kspace.h @@ -0,0 +1 @@ +#include "package.h" diff --git a/cmake/Headers/style_minimize.h b/cmake/Headers/style_minimize.h new file mode 100644 index 0000000000..35d9188e8d --- /dev/null +++ b/cmake/Headers/style_minimize.h @@ -0,0 +1,6 @@ +#include "package.h" +#include "min_cg.h" +#include "min_fire.h" +#include "min_hftn.h" +#include "min_quickmin.h" +#include "min_sd.h" diff --git a/cmake/Headers/style_nbin.h b/cmake/Headers/style_nbin.h new file mode 100644 index 0000000000..f0d52b05bc --- /dev/null +++ b/cmake/Headers/style_nbin.h @@ -0,0 +1,2 @@ +#include "package.h" +#include "nbin_standard.h" diff --git a/cmake/Headers/style_npair.h b/cmake/Headers/style_npair.h new file mode 100644 index 0000000000..bd403ebeeb --- /dev/null +++ b/cmake/Headers/style_npair.h @@ -0,0 +1,36 @@ +#include "package.h" +#include "npair_copy.h" +#include "npair_full_bin.h" +#include "npair_full_bin_atomonly.h" +#include "npair_full_bin_ghost.h" +#include "npair_full_multi.h" +#include "npair_full_nsq.h" +#include "npair_full_nsq_ghost.h" +#include "npair_half_bin_atomonly_newton.h" +#include "npair_half_bin_newtoff.h" +#include "npair_half_bin_newtoff_ghost.h" +#include "npair_half_bin_newton.h" +#include "npair_half_bin_newton_tri.h" +#include "npair_half_multi_newtoff.h" +#include "npair_half_multi_newton.h" +#include "npair_half_multi_newton_tri.h" +#include "npair_half_nsq_newtoff.h" +#include "npair_half_nsq_newtoff_ghost.h" +#include "npair_half_nsq_newton.h" +#include "npair_half_respa_bin_newtoff.h" +#include "npair_half_respa_bin_newton.h" +#include "npair_half_respa_bin_newton_tri.h" +#include "npair_half_respa_nsq_newtoff.h" +#include "npair_half_respa_nsq_newton.h" +#include "npair_half_size_bin_newtoff.h" +#include "npair_half_size_bin_newton.h" +#include "npair_half_size_bin_newton_tri.h" +#include "npair_half_size_nsq_newtoff.h" +#include "npair_half_size_nsq_newton.h" +#include "npair_halffull_newtoff.h" +#include "npair_halffull_newton.h" +#include "npair_skip.h" +#include "npair_skip_respa.h" +#include "npair_skip_size.h" +#include "npair_skip_size_off2on.h" +#include "npair_skip_size_off2on_oneside.h" diff --git a/cmake/Headers/style_nstencil.h b/cmake/Headers/style_nstencil.h new file mode 100644 index 0000000000..d28e4b23b1 --- /dev/null +++ b/cmake/Headers/style_nstencil.h @@ -0,0 +1,21 @@ +#include "package.h" +#include "nstencil_full_bin_2d.h" +#include "nstencil_full_bin_3d.h" +#include "nstencil_full_ghost_bin_2d.h" +#include "nstencil_full_ghost_bin_3d.h" +#include "nstencil_full_multi_2d.h" +#include "nstencil_full_multi_3d.h" +#include "nstencil_half_bin_2d_newtoff.h" +#include "nstencil_half_bin_2d_newton.h" +#include "nstencil_half_bin_2d_newton_tri.h" +#include "nstencil_half_bin_3d_newtoff.h" +#include "nstencil_half_bin_3d_newton.h" +#include "nstencil_half_bin_3d_newton_tri.h" +#include "nstencil_half_ghost_bin_2d_newtoff.h" +#include "nstencil_half_ghost_bin_3d_newtoff.h" +#include "nstencil_half_multi_2d_newtoff.h" +#include "nstencil_half_multi_2d_newton.h" +#include "nstencil_half_multi_2d_newton_tri.h" +#include "nstencil_half_multi_3d_newtoff.h" +#include "nstencil_half_multi_3d_newton.h" +#include "nstencil_half_multi_3d_newton_tri.h" diff --git a/cmake/Headers/style_ntopo.h b/cmake/Headers/style_ntopo.h new file mode 100644 index 0000000000..130b10200f --- /dev/null +++ b/cmake/Headers/style_ntopo.h @@ -0,0 +1,13 @@ +#include "package.h" +#include "ntopo_angle_all.h" +#include "ntopo_angle_partial.h" +#include "ntopo_angle_template.h" +#include "ntopo_bond_all.h" +#include "ntopo_bond_partial.h" +#include "ntopo_bond_template.h" +#include "ntopo_dihedral_all.h" +#include "ntopo_dihedral_partial.h" +#include "ntopo_dihedral_template.h" +#include "ntopo_improper_all.h" +#include "ntopo_improper_partial.h" +#include "ntopo_improper_template.h" diff --git a/cmake/Headers/style_pair.h b/cmake/Headers/style_pair.h new file mode 100644 index 0000000000..b2ecef6a2a --- /dev/null +++ b/cmake/Headers/style_pair.h @@ -0,0 +1,47 @@ +#include "package.h" +#include "pair_beck.h" +#include "pair_born.h" +#include "pair_born_coul_dsf.h" +#include "pair_born_coul_wolf.h" +#include "pair_buck.h" +#include "pair_buck_coul_cut.h" +#include "pair_coul_cut.h" +#include "pair_coul_debye.h" +#include "pair_coul_dsf.h" +#include "pair_coul_streitz.h" +#include "pair_coul_wolf.h" +#include "pair_dpd.h" +#include "pair_dpd_tstat.h" +#include "pair_gauss.h" +#ifdef ENABLE_ASPHERE +#include "pair_gayberne.h" +#endif +#include "pair_hybrid.h" +#include "pair_hybrid_overlay.h" +#ifdef ENABLE_ASPHERE +#include "pair_line_lj.h" +#endif +#include "pair_lj96_cut.h" +#include "pair_lj_cubic.h" +#include "pair_lj_cut.h" +#include "pair_lj_cut_coul_cut.h" +#include "pair_lj_cut_coul_debye.h" +#include "pair_lj_cut_coul_dsf.h" +#include "pair_lj_expand.h" +#include "pair_lj_gromacs.h" +#include "pair_lj_gromacs_coul_gromacs.h" +#include "pair_lj_smooth.h" +#include "pair_lj_smooth_linear.h" +#include "pair_mie_cut.h" +#include "pair_morse.h" +#ifdef ENABLE_ASPHERE +#include "pair_resquared.h" +#endif +#include "pair_soft.h" +#include "pair_table.h" +#ifdef ENABLE_ASPHERE +#include "pair_tri_lj.h" +#endif +#include "pair_yukawa.h" +#include "pair_zbl.h" +#include "pair_zero.h" diff --git a/cmake/Headers/style_reader.h b/cmake/Headers/style_reader.h new file mode 100644 index 0000000000..0b8145e13d --- /dev/null +++ b/cmake/Headers/style_reader.h @@ -0,0 +1,3 @@ +#include "package.h" +#include "reader_native.h" +#include "reader_xyz.h" diff --git a/cmake/Headers/style_region.h b/cmake/Headers/style_region.h new file mode 100644 index 0000000000..dc467b2a3d --- /dev/null +++ b/cmake/Headers/style_region.h @@ -0,0 +1,9 @@ +#include "package.h" +#include "region_block.h" +#include "region_cone.h" +#include "region_cylinder.h" +#include "region_intersect.h" +#include "region_plane.h" +#include "region_prism.h" +#include "region_sphere.h" +#include "region_union.h" From 7f1789a0c44c77a3eee1bf05cf0ea66a04a1fe0b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 13 Jul 2017 23:27:55 -0600 Subject: [PATCH 259/439] cmake: add support for REAX and hence Fortran --- cmake/CMakeLists.txt | 9 ++++++++- cmake/Headers/package.h.cmakein | 1 + cmake/Headers/style_command.h | 2 +- cmake/Headers/style_fix.h | 3 +++ cmake/Headers/style_pair.h | 3 +++ 5 files changed, 16 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 4dd54ddf90..cd3db7b7e9 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -38,7 +38,7 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) -set(PACKAGES ASPHERE) +set(PACKAGES ASPHERE REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -90,6 +90,13 @@ foreach(PKG ${PACKAGES}) include_directories(${CMAKE_SOURCE_DIR}/../src/${PKG}) endif() endforeach() + +if(ENABLE_REAX) + enable_language(Fortran) + file(GLOB REAX_SOURCES ${CMAKE_SOURCE_DIR}/../lib/reax/*.F) + list(APPEND LIB_SOURCES ${REAX_SOURCES}) + include_directories(${CMAKE_SOURCE_DIR}/../lib/reax) +endif() include_directories(${CMAKE_SOURCE_DIR}/../src) include_directories(${CMAKE_SOURCE_DIR}/Headers) configure_file(${CMAKE_SOURCE_DIR}/Headers/package.h.cmakein ${CMAKE_BINARY_DIR}/cmake/package.h) diff --git a/cmake/Headers/package.h.cmakein b/cmake/Headers/package.h.cmakein index f582f6f7d5..9c7ff403a4 100644 --- a/cmake/Headers/package.h.cmakein +++ b/cmake/Headers/package.h.cmakein @@ -1 +1,2 @@ #cmakedefine ENABLE_ASPHERE +#cmakedefine ENABLE_REAX diff --git a/cmake/Headers/style_command.h b/cmake/Headers/style_command.h index 08f90396f7..d795f4ba0a 100644 --- a/cmake/Headers/style_command.h +++ b/cmake/Headers/style_command.h @@ -1,3 +1,4 @@ +#include "package.h" #include "balance.h" #include "change_box.h" #include "create_atoms.h" @@ -19,5 +20,4 @@ #include "write_coeff.h" #include "write_data.h" #include "write_dump.h" -#include "package.h" #include "write_restart.h" diff --git a/cmake/Headers/style_fix.h b/cmake/Headers/style_fix.h index 5d142e086b..146616124d 100644 --- a/cmake/Headers/style_fix.h +++ b/cmake/Headers/style_fix.h @@ -62,6 +62,9 @@ #include "fix_print.h" #include "fix_property_atom.h" #include "fix_read_restart.h" +#ifdef ENABLE_REAX +#include "fix_reax_bonds.h" +#endif #include "fix_recenter.h" #include "fix_respa.h" #include "fix_restrain.h" diff --git a/cmake/Headers/style_pair.h b/cmake/Headers/style_pair.h index b2ecef6a2a..067e2cdb23 100644 --- a/cmake/Headers/style_pair.h +++ b/cmake/Headers/style_pair.h @@ -34,6 +34,9 @@ #include "pair_lj_smooth_linear.h" #include "pair_mie_cut.h" #include "pair_morse.h" +#ifdef ENABLE_REAX +#include "pair_reax.h" +#endif #ifdef ENABLE_ASPHERE #include "pair_resquared.h" #endif From a86b0d4c1b3e9a98aa47907401b72cd49a1637b2 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Jul 2017 03:53:07 -0500 Subject: [PATCH 260/439] Add PNG library detection to CMakeList.txt --- cmake/CMakeLists.txt | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index cd3db7b7e9..4692372cec 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -51,6 +51,14 @@ else() set(JPEG_LIBRARIES) endif() +find_package(PNG) +if(PNG_FOUND) + include_directories(${PNG_INCLUDE_DIR}) + add_definitions(-DLAMMPS_PNG) +else(PNG_FOUND) + set(PNG_LIBRARIES) +endif(PNG_FOUND) + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## @@ -103,7 +111,7 @@ configure_file(${CMAKE_SOURCE_DIR}/Headers/package.h.cmakein ${CMAKE_BINARY_DIR} include_directories(${CMAKE_BINARY_DIR}/cmake) add_library(lammps ${LIB_SOURCES} ${MPI_SOURCES}) -target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${JPEG_LIBRARIES} ${MATH_LIBRARIES}) +target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${JPEG_LIBRARIES} ${PNG_LIBRARIES} ${MATH_LIBRARIES}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) From fdd3d802f06e24c5f0501f6ff9e12d25f1f78198 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Jul 2017 04:00:38 -0500 Subject: [PATCH 261/439] Clean up CMakeList.txt by introducing LAMMPS_SOURCE_DIR variable --- cmake/CMakeLists.txt | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 4692372cec..14ec5059f1 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -2,6 +2,7 @@ cmake_minimum_required(VERSION 3.1) project(lammps) set(SOVERSION 0) +set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) #release comes with -O3 by default @@ -29,8 +30,8 @@ if(ENABLE_MPI) include_directories(${MPI_C_INCLUDE_PATH}) set(MPI_SOURCES) else() - file(GLOB MPI_SOURCES ${CMAKE_SOURCE_DIR}/../src/STUBS/mpi.c) - include_directories(${CMAKE_SOURCE_DIR}/../src/STUBS) + file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) + include_directories(${LAMMPS_SOURCE_DIR}/STUBS) set(MPI_CXX_LIBRARIES) endif() @@ -87,15 +88,15 @@ endforeach(FUNC) #Do NOT go into src to not conflict with old Makefile build system #add_subdirectory(src) -file(GLOB LIB_SOURCES ${CMAKE_SOURCE_DIR}/../src/*.cpp) -file(GLOB LMP_SOURCES ${CMAKE_SOURCE_DIR}/../src/main.cpp) +file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) +file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) foreach(PKG ${PACKAGES}) if(ENABLE_${PKG}) - file(GLOB ${PKG}_SOURCES ${CMAKE_SOURCE_DIR}/../src/${PKG}/*.cpp) + file(GLOB ${PKG}_SOURCES ${LAMMPS_SOURCE_DIR}/${PKG}/*.cpp) list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) - include_directories(${CMAKE_SOURCE_DIR}/../src/${PKG}) + include_directories(${LAMMPS_SOURCE_DIR}/${PKG}) endif() endforeach() @@ -105,7 +106,7 @@ if(ENABLE_REAX) list(APPEND LIB_SOURCES ${REAX_SOURCES}) include_directories(${CMAKE_SOURCE_DIR}/../lib/reax) endif() -include_directories(${CMAKE_SOURCE_DIR}/../src) +include_directories(${LAMMPS_SOURCE_DIR}) include_directories(${CMAKE_SOURCE_DIR}/Headers) configure_file(${CMAKE_SOURCE_DIR}/Headers/package.h.cmakein ${CMAKE_BINARY_DIR}/cmake/package.h) include_directories(${CMAKE_BINARY_DIR}/cmake) From a566419ca6916f047f9b855437c1729a98638822 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Jul 2017 04:36:52 -0500 Subject: [PATCH 262/439] Add LAMMPS_LIB_SOURCE_DIR variable in CMakeLists.txt --- cmake/CMakeLists.txt | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 14ec5059f1..f69d84e852 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -3,6 +3,7 @@ cmake_minimum_required(VERSION 3.1) project(lammps) set(SOVERSION 0) set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) +set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) #release comes with -O3 by default @@ -102,9 +103,9 @@ endforeach() if(ENABLE_REAX) enable_language(Fortran) - file(GLOB REAX_SOURCES ${CMAKE_SOURCE_DIR}/../lib/reax/*.F) + file(GLOB REAX_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/reax/*.F) list(APPEND LIB_SOURCES ${REAX_SOURCES}) - include_directories(${CMAKE_SOURCE_DIR}/../lib/reax) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/reax) endif() include_directories(${LAMMPS_SOURCE_DIR}) include_directories(${CMAKE_SOURCE_DIR}/Headers) From 842dc1b58c4b8f7aa68cf0c64e44d2aaffa753f9 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 14 Jul 2017 14:21:21 -0600 Subject: [PATCH 263/439] cmake: collect link libs --- cmake/CMakeLists.txt | 26 ++++++++++++++------------ 1 file changed, 14 insertions(+), 12 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f69d84e852..074407650e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -25,15 +25,12 @@ include(CheckCCompilerFlag) option(BUILD_SHARED_LIBS "Build shared libs" OFF) include(GNUInstallDirs) +set(LAMMPS_LINK_LIBS) option(ENABLE_MPI "Build MPI version" OFF) if(ENABLE_MPI) - find_package(MPI) + find_package(MPI REQUIRED) include_directories(${MPI_C_INCLUDE_PATH}) - set(MPI_SOURCES) -else() - file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) - include_directories(${LAMMPS_SOURCE_DIR}/STUBS) - set(MPI_CXX_LIBRARIES) + list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) endif() find_package(UnixCommands) @@ -49,16 +46,14 @@ find_package(JPEG) if(JPEG_FOUND) add_definitions(-DLAMMPS_JPEG) include_directories(${JPEG_INCLUDE_DIR}) -else() - set(JPEG_LIBRARIES) + list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES}) endif() find_package(PNG) if(PNG_FOUND) include_directories(${PNG_INCLUDE_DIR}) + list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES}) add_definitions(-DLAMMPS_PNG) -else(PNG_FOUND) - set(PNG_LIBRARIES) endif(PNG_FOUND) ######################################################################## @@ -81,6 +76,7 @@ foreach(FUNC sin cos) message(FATAL_ERROR "Could not find needed math function - ${FUNC}") endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) endforeach(FUNC) +list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) ###################################### # Include the following subdirectory # @@ -93,6 +89,12 @@ file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) +if(NOT ENABLE_MPI) + file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) + list(APPEND LIB_SOURCES ${MPI_SOURCES}) + include_directories(${LAMMPS_SOURCE_DIR}/STUBS) +endif() + foreach(PKG ${PACKAGES}) if(ENABLE_${PKG}) file(GLOB ${PKG}_SOURCES ${LAMMPS_SOURCE_DIR}/${PKG}/*.cpp) @@ -112,8 +114,8 @@ include_directories(${CMAKE_SOURCE_DIR}/Headers) configure_file(${CMAKE_SOURCE_DIR}/Headers/package.h.cmakein ${CMAKE_BINARY_DIR}/cmake/package.h) include_directories(${CMAKE_BINARY_DIR}/cmake) -add_library(lammps ${LIB_SOURCES} ${MPI_SOURCES}) -target_link_libraries(lammps ${MPI_CXX_LIBRARIES} ${JPEG_LIBRARIES} ${PNG_LIBRARIES} ${MATH_LIBRARIES}) +add_library(lammps ${LIB_SOURCES}) +target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) From e4e12521522b1bdbb57758f431d9ef08b6aa7792 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 14 Jul 2017 14:44:44 -0600 Subject: [PATCH 264/439] fix LAMMPS_PNG --- cmake/CMakeLists.txt | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 074407650e..a21c81b9cd 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -50,11 +50,12 @@ if(JPEG_FOUND) endif() find_package(PNG) -if(PNG_FOUND) - include_directories(${PNG_INCLUDE_DIR}) - list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES}) +find_package(ZLIB) +if(PNG_FOUND AND ZLIB_FOUND) + include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES}) add_definitions(-DLAMMPS_PNG) -endif(PNG_FOUND) +endif() ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # From c07adac22d577c4ad4cb6546480ca6c669018fdb Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 14 Jul 2017 14:49:53 -0600 Subject: [PATCH 265/439] add support for LAMMPS_GZIP --- cmake/CMakeLists.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index a21c81b9cd..9db55174fc 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -57,6 +57,11 @@ if(PNG_FOUND AND ZLIB_FOUND) add_definitions(-DLAMMPS_PNG) endif() +find_program(GZIP gzip) +if(GZIP) + add_definitions(-DLAMMPS_GZIP) +endif() + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## From d5dcb3d32930c2efcd41bd394d21b283c46c78e6 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 14 Jul 2017 15:55:36 -0600 Subject: [PATCH 266/439] add support for KSPACE --- cmake/CMakeLists.txt | 14 +++++++++++++- cmake/Headers/style_fix.h | 3 +++ cmake/Headers/style_kspace.h | 12 ++++++++++++ cmake/Headers/style_pair.h | 30 ++++++++++++++++++++++++++++++ cmake/Modules/FindFFTW3.cmake | 25 +++++++++++++++++++++++++ 5 files changed, 83 insertions(+), 1 deletion(-) create mode 100644 cmake/Modules/FindFFTW3.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 9db55174fc..f0d121d834 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -5,6 +5,9 @@ set(SOVERSION 0) set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) +# Cmake modules/macros are in a subdirectory to keep this file cleaner +set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) + if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) #release comes with -O3 by default set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) @@ -37,11 +40,20 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) -set(PACKAGES ASPHERE REAX) +set(PACKAGES ASPHERE KSPACE REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() +if(ENABLE_KSPACE) + find_package(FFTW3) + if(FFTW3_FOUND) + add_definitions(-DFFT_FFTW3) + include_directories(${FFTW3_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES}) + endif() +endif() + find_package(JPEG) if(JPEG_FOUND) add_definitions(-DLAMMPS_JPEG) diff --git a/cmake/Headers/style_fix.h b/cmake/Headers/style_fix.h index 146616124d..fb68f69135 100644 --- a/cmake/Headers/style_fix.h +++ b/cmake/Headers/style_fix.h @@ -82,6 +82,9 @@ #include "fix_temp_csvr.h" #include "fix_temp_rescale.h" #include "fix_tmd.h" +#ifdef ENABLE_KSPACE +#include "fix_tune_kspace.h" +#endif #include "fix_vector.h" #include "fix_viscous.h" #include "fix_wall_harmonic.h" diff --git a/cmake/Headers/style_kspace.h b/cmake/Headers/style_kspace.h index b2b5c1f82e..64760bb422 100644 --- a/cmake/Headers/style_kspace.h +++ b/cmake/Headers/style_kspace.h @@ -1 +1,13 @@ #include "package.h" +#ifdef ENABLE_KSPACE +#include "ewald.h" +#include "ewald_disp.h" +#include "msm.h" +#include "msm_cg.h" +#include "pppm.h" +#include "pppm_cg.h" +#include "pppm_disp.h" +#include "pppm_disp_tip4p.h" +#include "pppm_stagger.h" +#include "pppm_tip4p.h" +#endif diff --git a/cmake/Headers/style_pair.h b/cmake/Headers/style_pair.h index 067e2cdb23..e7676bfabf 100644 --- a/cmake/Headers/style_pair.h +++ b/cmake/Headers/style_pair.h @@ -2,12 +2,25 @@ #include "pair_beck.h" #include "pair_born.h" #include "pair_born_coul_dsf.h" +#ifdef ENABLE_KSPACE +#include "pair_born_coul_long.h" +#include "pair_born_coul_msm.h" +#endif #include "pair_born_coul_wolf.h" #include "pair_buck.h" #include "pair_buck_coul_cut.h" +#ifdef ENABLE_KSPACE +#include "pair_buck_coul_long.h" +#include "pair_buck_coul_msm.h" +#include "pair_buck_long_coul_long.h" +#endif #include "pair_coul_cut.h" #include "pair_coul_debye.h" #include "pair_coul_dsf.h" +#ifdef ENABLE_KSPACE +#include "pair_coul_long.h" +#include "pair_coul_msm.h" +#endif #include "pair_coul_streitz.h" #include "pair_coul_wolf.h" #include "pair_dpd.h" @@ -22,14 +35,28 @@ #include "pair_line_lj.h" #endif #include "pair_lj96_cut.h" +#ifdef ENABLE_KSPACE +#include "pair_lj_charmm_coul_long.h" +#include "pair_lj_charmm_coul_msm.h" +#include "pair_lj_charmmfsw_coul_long.h" +#endif #include "pair_lj_cubic.h" #include "pair_lj_cut.h" #include "pair_lj_cut_coul_cut.h" #include "pair_lj_cut_coul_debye.h" #include "pair_lj_cut_coul_dsf.h" +#ifdef ENABLE_KSPACE +#include "pair_lj_cut_coul_long.h" +#include "pair_lj_cut_coul_msm.h" +#include "pair_lj_cut_tip4p_long.h" +#endif #include "pair_lj_expand.h" #include "pair_lj_gromacs.h" #include "pair_lj_gromacs_coul_gromacs.h" +#ifdef ENABLE_KSPACE +#include "pair_lj_long_coul_long.h" +#include "pair_lj_long_tip4p_long.h" +#endif #include "pair_lj_smooth.h" #include "pair_lj_smooth_linear.h" #include "pair_mie_cut.h" @@ -42,6 +69,9 @@ #endif #include "pair_soft.h" #include "pair_table.h" +#ifdef ENABLE_KSPACE +#include "pair_tip4p_long.h" +#endif #ifdef ENABLE_ASPHERE #include "pair_tri_lj.h" #endif diff --git a/cmake/Modules/FindFFTW3.cmake b/cmake/Modules/FindFFTW3.cmake new file mode 100644 index 0000000000..552bcc4257 --- /dev/null +++ b/cmake/Modules/FindFFTW3.cmake @@ -0,0 +1,25 @@ +# - Find fftw3 +# Find the native FFTW3 headers and libraries. +# +# FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc. +# FFTW3_LIBRARIES - List of libraries when using fftw3. +# FFTW3_FOUND - True if fftw3 found. +# + +find_package(PkgConfig) + +pkg_check_modules(PC_FFTW3 fftw3) +find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS}) + +find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS}) + +set(FFTW3_LIBRARIES ${FFTW3_LIBRARY}) +set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR) + +mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY ) From 335ef11a7bf555dfcf524e35b142509fb8a572d3 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Jul 2017 17:49:05 -0500 Subject: [PATCH 267/439] Added style header generation with CMake --- cmake/CMakeLists.txt | 41 +++++++++++-- cmake/Headers/package.h.cmakein | 2 - cmake/Headers/style_angle.h | 3 - cmake/Headers/style_atom.h | 9 --- cmake/Headers/style_body.h | 1 - cmake/Headers/style_bond.h | 3 - cmake/Headers/style_command.h | 23 ------- cmake/Headers/style_compute.h | 66 -------------------- cmake/Headers/style_dihedral.h | 3 - cmake/Headers/style_dump.h | 9 --- cmake/Headers/style_fix.h | 92 ---------------------------- cmake/Headers/style_improper.h | 3 - cmake/Headers/style_integrate.h | 3 - cmake/Headers/style_kspace.h | 1 - cmake/Headers/style_minimize.h | 6 -- cmake/Headers/style_nbin.h | 2 - cmake/Headers/style_npair.h | 36 ----------- cmake/Headers/style_nstencil.h | 21 ------- cmake/Headers/style_ntopo.h | 13 ---- cmake/Headers/style_pair.h | 50 --------------- cmake/Headers/style_reader.h | 3 - cmake/Headers/style_region.h | 9 --- cmake/Modules/StyleHeaderUtils.cmake | 81 ++++++++++++++++++++++++ 23 files changed, 117 insertions(+), 363 deletions(-) delete mode 100644 cmake/Headers/package.h.cmakein delete mode 100644 cmake/Headers/style_angle.h delete mode 100644 cmake/Headers/style_atom.h delete mode 100644 cmake/Headers/style_body.h delete mode 100644 cmake/Headers/style_bond.h delete mode 100644 cmake/Headers/style_command.h delete mode 100644 cmake/Headers/style_compute.h delete mode 100644 cmake/Headers/style_dihedral.h delete mode 100644 cmake/Headers/style_dump.h delete mode 100644 cmake/Headers/style_fix.h delete mode 100644 cmake/Headers/style_improper.h delete mode 100644 cmake/Headers/style_integrate.h delete mode 100644 cmake/Headers/style_kspace.h delete mode 100644 cmake/Headers/style_minimize.h delete mode 100644 cmake/Headers/style_nbin.h delete mode 100644 cmake/Headers/style_npair.h delete mode 100644 cmake/Headers/style_nstencil.h delete mode 100644 cmake/Headers/style_ntopo.h delete mode 100644 cmake/Headers/style_pair.h delete mode 100644 cmake/Headers/style_reader.h delete mode 100644 cmake/Headers/style_region.h create mode 100644 cmake/Modules/StyleHeaderUtils.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 9db55174fc..c69ca085e8 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -5,6 +5,8 @@ set(SOVERSION 0) set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) +set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) + if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) #release comes with -O3 by default set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) @@ -42,6 +44,11 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() +set(ACCEL_PACKAGES USER-OMP) +foreach(PKG ${ACCEL_PACKAGES}) + option(ENABLE_${PKG} "Build ${PKG} Package" OFF) +endforeach() + find_package(JPEG) if(JPEG_FOUND) add_definitions(-DLAMMPS_JPEG) @@ -101,24 +108,48 @@ if(NOT ENABLE_MPI) include_directories(${LAMMPS_SOURCE_DIR}/STUBS) endif() +include(StyleHeaderUtils) +RegisterStyles(${LAMMPS_SOURCE_DIR}) + +# packages which include entire content when enabled + foreach(PKG ${PACKAGES}) if(ENABLE_${PKG}) - file(GLOB ${PKG}_SOURCES ${LAMMPS_SOURCE_DIR}/${PKG}/*.cpp) + set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) + + # detects styles in package and adds them to global list + RegisterStyles(${${PKG}_SOURCES_DIR}) + + file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) - include_directories(${LAMMPS_SOURCE_DIR}/${PKG}) + include_directories(${${PKG}_SOURCES_DIR}) endif() endforeach() +# packages which selectively include variants based on enabled styles +# e.g. accelerator packages + +# TODO + if(ENABLE_REAX) enable_language(Fortran) file(GLOB REAX_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/reax/*.F) list(APPEND LIB_SOURCES ${REAX_SOURCES}) include_directories(${LAMMPS_LIB_SOURCE_DIR}/reax) endif() + + +###################################################### +# Generate style headers based on global list of +# styles registered during package selection +###################################################### +set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles) + +GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) + include_directories(${LAMMPS_SOURCE_DIR}) -include_directories(${CMAKE_SOURCE_DIR}/Headers) -configure_file(${CMAKE_SOURCE_DIR}/Headers/package.h.cmakein ${CMAKE_BINARY_DIR}/cmake/package.h) -include_directories(${CMAKE_BINARY_DIR}/cmake) +include_directories(${LAMMPS_STYLE_HEADERS_DIR}) + add_library(lammps ${LIB_SOURCES}) target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) diff --git a/cmake/Headers/package.h.cmakein b/cmake/Headers/package.h.cmakein deleted file mode 100644 index 9c7ff403a4..0000000000 --- a/cmake/Headers/package.h.cmakein +++ /dev/null @@ -1,2 +0,0 @@ -#cmakedefine ENABLE_ASPHERE -#cmakedefine ENABLE_REAX diff --git a/cmake/Headers/style_angle.h b/cmake/Headers/style_angle.h deleted file mode 100644 index 8b395b557f..0000000000 --- a/cmake/Headers/style_angle.h +++ /dev/null @@ -1,3 +0,0 @@ -#include "package.h" -#include "angle_hybrid.h" -#include "angle_zero.h" diff --git a/cmake/Headers/style_atom.h b/cmake/Headers/style_atom.h deleted file mode 100644 index ec4e5d7d20..0000000000 --- a/cmake/Headers/style_atom.h +++ /dev/null @@ -1,9 +0,0 @@ -#include "package.h" -#include "atom_vec_atomic.h" -#include "atom_vec_body.h" -#include "atom_vec_charge.h" -#include "atom_vec_ellipsoid.h" -#include "atom_vec_hybrid.h" -#include "atom_vec_line.h" -#include "atom_vec_sphere.h" -#include "atom_vec_tri.h" diff --git a/cmake/Headers/style_body.h b/cmake/Headers/style_body.h deleted file mode 100644 index b2b5c1f82e..0000000000 --- a/cmake/Headers/style_body.h +++ /dev/null @@ -1 +0,0 @@ -#include "package.h" diff --git a/cmake/Headers/style_bond.h b/cmake/Headers/style_bond.h deleted file mode 100644 index d18a31ca91..0000000000 --- a/cmake/Headers/style_bond.h +++ /dev/null @@ -1,3 +0,0 @@ -#include "package.h" -#include "bond_hybrid.h" -#include "bond_zero.h" diff --git a/cmake/Headers/style_command.h b/cmake/Headers/style_command.h deleted file mode 100644 index d795f4ba0a..0000000000 --- a/cmake/Headers/style_command.h +++ /dev/null @@ -1,23 +0,0 @@ -#include "package.h" -#include "balance.h" -#include "change_box.h" -#include "create_atoms.h" -#include "create_bonds.h" -#include "create_box.h" -#include "delete_atoms.h" -#include "delete_bonds.h" -#include "displace_atoms.h" -#include "info.h" -#include "minimize.h" -#include "read_data.h" -#include "read_dump.h" -#include "read_restart.h" -#include "replicate.h" -#include "rerun.h" -#include "run.h" -#include "set.h" -#include "velocity.h" -#include "write_coeff.h" -#include "write_data.h" -#include "write_dump.h" -#include "write_restart.h" diff --git a/cmake/Headers/style_compute.h b/cmake/Headers/style_compute.h deleted file mode 100644 index bfcd053ed6..0000000000 --- a/cmake/Headers/style_compute.h +++ /dev/null @@ -1,66 +0,0 @@ -#include "package.h" -#include "compute_angle.h" -#include "compute_angle_local.h" -#include "compute_angmom_chunk.h" -#include "compute_bond.h" -#include "compute_bond_local.h" -#include "compute_centro_atom.h" -#include "compute_chunk_atom.h" -#include "compute_cluster_atom.h" -#include "compute_cna_atom.h" -#include "compute_com.h" -#include "compute_com_chunk.h" -#include "compute_contact_atom.h" -#include "compute_coord_atom.h" -#include "compute_dihedral.h" -#include "compute_dihedral_local.h" -#include "compute_dipole_chunk.h" -#include "compute_displace_atom.h" -#ifdef ENABLE_ASPHERE -#include "compute_erotate_asphere.h" -#endif -#include "compute_erotate_sphere.h" -#include "compute_erotate_sphere_atom.h" -#include "compute_global_atom.h" -#include "compute_group_group.h" -#include "compute_gyration.h" -#include "compute_gyration_chunk.h" -#include "compute_heat_flux.h" -#include "compute_hexorder_atom.h" -#include "compute_improper.h" -#include "compute_improper_local.h" -#include "compute_inertia_chunk.h" -#include "compute_ke.h" -#include "compute_ke_atom.h" -#include "compute_msd.h" -#include "compute_msd_chunk.h" -#include "compute_omega_chunk.h" -#include "compute_orientorder_atom.h" -#include "compute_pair.h" -#include "compute_pair_local.h" -#include "compute_pe.h" -#include "compute_pe_atom.h" -#include "compute_pressure.h" -#include "compute_property_atom.h" -#include "compute_property_chunk.h" -#include "compute_property_local.h" -#include "compute_rdf.h" -#include "compute_reduce.h" -#include "compute_reduce_region.h" -#include "compute_slice.h" -#include "compute_stress_atom.h" -#include "compute_temp.h" -#ifdef ENABLE_ASPHERE -#include "compute_temp_asphere.h" -#endif -#include "compute_temp_chunk.h" -#include "compute_temp_com.h" -#include "compute_temp_deform.h" -#include "compute_temp_partial.h" -#include "compute_temp_profile.h" -#include "compute_temp_ramp.h" -#include "compute_temp_region.h" -#include "compute_temp_sphere.h" -#include "compute_torque_chunk.h" -#include "compute_vacf.h" -#include "compute_vcm_chunk.h" diff --git a/cmake/Headers/style_dihedral.h b/cmake/Headers/style_dihedral.h deleted file mode 100644 index 26cb4a815a..0000000000 --- a/cmake/Headers/style_dihedral.h +++ /dev/null @@ -1,3 +0,0 @@ -#include "package.h" -#include "dihedral_hybrid.h" -#include "dihedral_zero.h" diff --git a/cmake/Headers/style_dump.h b/cmake/Headers/style_dump.h deleted file mode 100644 index bc8477a6bf..0000000000 --- a/cmake/Headers/style_dump.h +++ /dev/null @@ -1,9 +0,0 @@ -#include "package.h" -#include "dump_atom.h" -#include "dump_cfg.h" -#include "dump_custom.h" -#include "dump_dcd.h" -#include "dump_image.h" -#include "dump_local.h" -#include "dump_movie.h" -#include "dump_xyz.h" diff --git a/cmake/Headers/style_fix.h b/cmake/Headers/style_fix.h deleted file mode 100644 index 146616124d..0000000000 --- a/cmake/Headers/style_fix.h +++ /dev/null @@ -1,92 +0,0 @@ -#include "package.h" -#include "fix_adapt.h" -#include "fix_addforce.h" -#include "fix_ave_atom.h" -#include "fix_ave_chunk.h" -#include "fix_ave_correlate.h" -#include "fix_ave_histo.h" -#include "fix_ave_histo_weight.h" -#include "fix_ave_time.h" -#include "fix_aveforce.h" -#include "fix_balance.h" -#include "fix_box_relax.h" -#include "fix_controller.h" -#include "fix_deform.h" -#include "fix_deprecated.h" -#include "fix_drag.h" -#include "fix_dt_reset.h" -#include "fix_enforce2d.h" -#include "fix_external.h" -#include "fix_gravity.h" -#include "fix_group.h" -#include "fix_halt.h" -#include "fix_heat.h" -#include "fix_indent.h" -#include "fix_langevin.h" -#include "fix_lineforce.h" -#include "fix_minimize.h" -#include "fix_momentum.h" -#include "fix_move.h" -#include "fix_nph.h" -#ifdef ENABLE_ASPHERE -#include "fix_nph_asphere.h" -#endif -#include "fix_nph_sphere.h" -#include "fix_npt.h" -#ifdef ENABLE_ASPHERE -#include "fix_npt_asphere.h" -#endif -#include "fix_npt_sphere.h" -#include "fix_nve.h" -#ifdef ENABLE_ASPHERE -#include "fix_nve_asphere.h" -#include "fix_nve_asphere_noforce.h" -#endif -#include "fix_nve_limit.h" -#ifdef ENABLE_ASPHERE -#include "fix_nve_line.h" -#endif -#include "fix_nve_noforce.h" -#include "fix_nve_sphere.h" -#ifdef ENABLE_ASPHERE -#include "fix_nve_tri.h" -#endif -#include "fix_nvt.h" -#ifdef ENABLE_ASPHERE -#include "fix_nvt_asphere.h" -#endif -#include "fix_nvt_sllod.h" -#include "fix_nvt_sphere.h" -#include "fix_planeforce.h" -#include "fix_press_berendsen.h" -#include "fix_print.h" -#include "fix_property_atom.h" -#include "fix_read_restart.h" -#ifdef ENABLE_REAX -#include "fix_reax_bonds.h" -#endif -#include "fix_recenter.h" -#include "fix_respa.h" -#include "fix_restrain.h" -#include "fix_setforce.h" -#include "fix_shear_history.h" -#include "fix_spring.h" -#include "fix_spring_chunk.h" -#include "fix_spring_rg.h" -#include "fix_spring_self.h" -#include "fix_store.h" -#include "fix_store_force.h" -#include "fix_store_state.h" -#include "fix_temp_berendsen.h" -#include "fix_temp_csld.h" -#include "fix_temp_csvr.h" -#include "fix_temp_rescale.h" -#include "fix_tmd.h" -#include "fix_vector.h" -#include "fix_viscous.h" -#include "fix_wall_harmonic.h" -#include "fix_wall_lj1043.h" -#include "fix_wall_lj126.h" -#include "fix_wall_lj93.h" -#include "fix_wall_reflect.h" -#include "fix_wall_region.h" diff --git a/cmake/Headers/style_improper.h b/cmake/Headers/style_improper.h deleted file mode 100644 index 3de3047d73..0000000000 --- a/cmake/Headers/style_improper.h +++ /dev/null @@ -1,3 +0,0 @@ -#include "package.h" -#include "improper_hybrid.h" -#include "improper_zero.h" diff --git a/cmake/Headers/style_integrate.h b/cmake/Headers/style_integrate.h deleted file mode 100644 index 0a2fd00cf7..0000000000 --- a/cmake/Headers/style_integrate.h +++ /dev/null @@ -1,3 +0,0 @@ -#include "package.h" -#include "respa.h" -#include "verlet.h" diff --git a/cmake/Headers/style_kspace.h b/cmake/Headers/style_kspace.h deleted file mode 100644 index b2b5c1f82e..0000000000 --- a/cmake/Headers/style_kspace.h +++ /dev/null @@ -1 +0,0 @@ -#include "package.h" diff --git a/cmake/Headers/style_minimize.h b/cmake/Headers/style_minimize.h deleted file mode 100644 index 35d9188e8d..0000000000 --- a/cmake/Headers/style_minimize.h +++ /dev/null @@ -1,6 +0,0 @@ -#include "package.h" -#include "min_cg.h" -#include "min_fire.h" -#include "min_hftn.h" -#include "min_quickmin.h" -#include "min_sd.h" diff --git a/cmake/Headers/style_nbin.h b/cmake/Headers/style_nbin.h deleted file mode 100644 index f0d52b05bc..0000000000 --- a/cmake/Headers/style_nbin.h +++ /dev/null @@ -1,2 +0,0 @@ -#include "package.h" -#include "nbin_standard.h" diff --git a/cmake/Headers/style_npair.h b/cmake/Headers/style_npair.h deleted file mode 100644 index bd403ebeeb..0000000000 --- a/cmake/Headers/style_npair.h +++ /dev/null @@ -1,36 +0,0 @@ -#include "package.h" -#include "npair_copy.h" -#include "npair_full_bin.h" -#include "npair_full_bin_atomonly.h" -#include "npair_full_bin_ghost.h" -#include "npair_full_multi.h" -#include "npair_full_nsq.h" -#include "npair_full_nsq_ghost.h" -#include "npair_half_bin_atomonly_newton.h" -#include "npair_half_bin_newtoff.h" -#include "npair_half_bin_newtoff_ghost.h" -#include "npair_half_bin_newton.h" -#include "npair_half_bin_newton_tri.h" -#include "npair_half_multi_newtoff.h" -#include "npair_half_multi_newton.h" -#include "npair_half_multi_newton_tri.h" -#include "npair_half_nsq_newtoff.h" -#include "npair_half_nsq_newtoff_ghost.h" -#include "npair_half_nsq_newton.h" -#include "npair_half_respa_bin_newtoff.h" -#include "npair_half_respa_bin_newton.h" -#include "npair_half_respa_bin_newton_tri.h" -#include "npair_half_respa_nsq_newtoff.h" -#include "npair_half_respa_nsq_newton.h" -#include "npair_half_size_bin_newtoff.h" -#include "npair_half_size_bin_newton.h" -#include "npair_half_size_bin_newton_tri.h" -#include "npair_half_size_nsq_newtoff.h" -#include "npair_half_size_nsq_newton.h" -#include "npair_halffull_newtoff.h" -#include "npair_halffull_newton.h" -#include "npair_skip.h" -#include "npair_skip_respa.h" -#include "npair_skip_size.h" -#include "npair_skip_size_off2on.h" -#include "npair_skip_size_off2on_oneside.h" diff --git a/cmake/Headers/style_nstencil.h b/cmake/Headers/style_nstencil.h deleted file mode 100644 index d28e4b23b1..0000000000 --- a/cmake/Headers/style_nstencil.h +++ /dev/null @@ -1,21 +0,0 @@ -#include "package.h" -#include "nstencil_full_bin_2d.h" -#include "nstencil_full_bin_3d.h" -#include "nstencil_full_ghost_bin_2d.h" -#include "nstencil_full_ghost_bin_3d.h" -#include "nstencil_full_multi_2d.h" -#include "nstencil_full_multi_3d.h" -#include "nstencil_half_bin_2d_newtoff.h" -#include "nstencil_half_bin_2d_newton.h" -#include "nstencil_half_bin_2d_newton_tri.h" -#include "nstencil_half_bin_3d_newtoff.h" -#include "nstencil_half_bin_3d_newton.h" -#include "nstencil_half_bin_3d_newton_tri.h" -#include "nstencil_half_ghost_bin_2d_newtoff.h" -#include "nstencil_half_ghost_bin_3d_newtoff.h" -#include "nstencil_half_multi_2d_newtoff.h" -#include "nstencil_half_multi_2d_newton.h" -#include "nstencil_half_multi_2d_newton_tri.h" -#include "nstencil_half_multi_3d_newtoff.h" -#include "nstencil_half_multi_3d_newton.h" -#include "nstencil_half_multi_3d_newton_tri.h" diff --git a/cmake/Headers/style_ntopo.h b/cmake/Headers/style_ntopo.h deleted file mode 100644 index 130b10200f..0000000000 --- a/cmake/Headers/style_ntopo.h +++ /dev/null @@ -1,13 +0,0 @@ -#include "package.h" -#include "ntopo_angle_all.h" -#include "ntopo_angle_partial.h" -#include "ntopo_angle_template.h" -#include "ntopo_bond_all.h" -#include "ntopo_bond_partial.h" -#include "ntopo_bond_template.h" -#include "ntopo_dihedral_all.h" -#include "ntopo_dihedral_partial.h" -#include "ntopo_dihedral_template.h" -#include "ntopo_improper_all.h" -#include "ntopo_improper_partial.h" -#include "ntopo_improper_template.h" diff --git a/cmake/Headers/style_pair.h b/cmake/Headers/style_pair.h deleted file mode 100644 index 067e2cdb23..0000000000 --- a/cmake/Headers/style_pair.h +++ /dev/null @@ -1,50 +0,0 @@ -#include "package.h" -#include "pair_beck.h" -#include "pair_born.h" -#include "pair_born_coul_dsf.h" -#include "pair_born_coul_wolf.h" -#include "pair_buck.h" -#include "pair_buck_coul_cut.h" -#include "pair_coul_cut.h" -#include "pair_coul_debye.h" -#include "pair_coul_dsf.h" -#include "pair_coul_streitz.h" -#include "pair_coul_wolf.h" -#include "pair_dpd.h" -#include "pair_dpd_tstat.h" -#include "pair_gauss.h" -#ifdef ENABLE_ASPHERE -#include "pair_gayberne.h" -#endif -#include "pair_hybrid.h" -#include "pair_hybrid_overlay.h" -#ifdef ENABLE_ASPHERE -#include "pair_line_lj.h" -#endif -#include "pair_lj96_cut.h" -#include "pair_lj_cubic.h" -#include "pair_lj_cut.h" -#include "pair_lj_cut_coul_cut.h" -#include "pair_lj_cut_coul_debye.h" -#include "pair_lj_cut_coul_dsf.h" -#include "pair_lj_expand.h" -#include "pair_lj_gromacs.h" -#include "pair_lj_gromacs_coul_gromacs.h" -#include "pair_lj_smooth.h" -#include "pair_lj_smooth_linear.h" -#include "pair_mie_cut.h" -#include "pair_morse.h" -#ifdef ENABLE_REAX -#include "pair_reax.h" -#endif -#ifdef ENABLE_ASPHERE -#include "pair_resquared.h" -#endif -#include "pair_soft.h" -#include "pair_table.h" -#ifdef ENABLE_ASPHERE -#include "pair_tri_lj.h" -#endif -#include "pair_yukawa.h" -#include "pair_zbl.h" -#include "pair_zero.h" diff --git a/cmake/Headers/style_reader.h b/cmake/Headers/style_reader.h deleted file mode 100644 index 0b8145e13d..0000000000 --- a/cmake/Headers/style_reader.h +++ /dev/null @@ -1,3 +0,0 @@ -#include "package.h" -#include "reader_native.h" -#include "reader_xyz.h" diff --git a/cmake/Headers/style_region.h b/cmake/Headers/style_region.h deleted file mode 100644 index dc467b2a3d..0000000000 --- a/cmake/Headers/style_region.h +++ /dev/null @@ -1,9 +0,0 @@ -#include "package.h" -#include "region_block.h" -#include "region_cone.h" -#include "region_cylinder.h" -#include "region_intersect.h" -#include "region_plane.h" -#include "region_prism.h" -#include "region_sphere.h" -#include "region_union.h" diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake new file mode 100644 index 0000000000..2ee9496671 --- /dev/null +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -0,0 +1,81 @@ +function(FindStyleHeaders path style_class file_pattern headers) + file(GLOB files "${path}/${file_pattern}*.h") + get_property(hlist GLOBAL PROPERTY ${headers}) + + foreach(file_name ${files}) + file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) + if(is_style) + list(APPEND hlist ${file_name}) + endif() + endforeach() + set_property(GLOBAL PROPERTY ${headers} "${hlist}") +endfunction(FindStyleHeaders) + +function(CreateStyleHeader path filename) + math(EXPR N "${ARGC}-2") + + set(temp "") + if(N GREATER 0) + math(EXPR ARG_END "${ARGC}-1") + + foreach(IDX RANGE 2 ${ARG_END}) + list(GET ARGV ${IDX} FNAME) + get_filename_component(FNAME ${FNAME} NAME) + set(temp "${temp}#include \"${FNAME}\"\n") + endforeach() + endif() + message("Generating ${filename}...") + file(WRITE "${path}/${filename}" "${temp}" ) +endfunction(CreateStyleHeader) + +function(GenerateStyleHeader path property style) + get_property(files GLOBAL PROPERTY ${property}) + #message("${property} = ${files}") + CreateStyleHeader("${path}" "style_${style}.h" ${files}) +endfunction(GenerateStyleHeader) + +function(RegisterStyles search_path) + FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force + FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid + FindStyleHeaders(${search_path} BODY_CLASS body_ BODY ) # body ) # atom_vec_body + FindStyleHeaders(${search_path} BOND_CLASS bond_ BOND ) # bond ) # force + FindStyleHeaders(${search_path} COMMAND_CLASS "" COMMAND ) # command ) # input + FindStyleHeaders(${search_path} COMPUTE_CLASS compute_ COMPUTE ) # compute ) # modify + FindStyleHeaders(${search_path} DIHEDRAL_CLASS dihedral_ DIHEDRAL ) # dihedral ) # force + FindStyleHeaders(${search_path} DUMP_CLASS dump_ DUMP ) # dump ) # output write_dump + FindStyleHeaders(${search_path} FIX_CLASS fix_ FIX ) # fix ) # modify + FindStyleHeaders(${search_path} IMPROPER_CLASS improper_ IMPROPER ) # improper ) # force + FindStyleHeaders(${search_path} INTEGRATE_CLASS "" INTEGRATE ) # integrate ) # update + FindStyleHeaders(${search_path} KSPACE_CLASS "" KSPACE ) # kspace ) # force + FindStyleHeaders(${search_path} MINIMIZE_CLASS min_ MINIMIZE ) # minimize ) # update + FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor + FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor + FindStyleHeaders(${search_path} NSTENCIL_CLASS nstencil_ NSTENCIL ) # nstencil ) # neighbor + FindStyleHeaders(${search_path} NTOPO_CLASS ntopo_ NTOPO ) # ntopo ) # neighbor + FindStyleHeaders(${search_path} PAIR_CLASS pair_ PAIR ) # pair ) # force + FindStyleHeaders(${search_path} READER_CLASS reader_ READER ) # reader ) # read_dump + FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain +endfunction(RegisterStyles) + +function(GenerateStyleHeaders output_path) + GenerateStyleHeader(${output_path} ANGLE angle ) # force + GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid + GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body + GenerateStyleHeader(${output_path} BOND bond ) # force + GenerateStyleHeader(${output_path} COMMAND command ) # input + GenerateStyleHeader(${output_path} COMPUTE compute ) # modify + GenerateStyleHeader(${output_path} DIHEDRAL dihedral ) # force + GenerateStyleHeader(${output_path} DUMP dump ) # output write_dump + GenerateStyleHeader(${output_path} FIX fix ) # modify + GenerateStyleHeader(${output_path} IMPROPER improper ) # force + GenerateStyleHeader(${output_path} INTEGRATE integrate ) # update + GenerateStyleHeader(${output_path} KSPACE kspace ) # force + GenerateStyleHeader(${output_path} MINIMIZE minimize ) # update + GenerateStyleHeader(${output_path} NBIN nbin ) # neighbor + GenerateStyleHeader(${output_path} NPAIR npair ) # neighbor + GenerateStyleHeader(${output_path} NSTENCIL nstencil ) # neighbor + GenerateStyleHeader(${output_path} NTOPO ntopo ) # neighbor + GenerateStyleHeader(${output_path} PAIR pair ) # force + GenerateStyleHeader(${output_path} READER reader ) # read_dump + GenerateStyleHeader(${output_path} REGION region ) # domain +endfunction(GenerateStyleHeaders) From b85979503ffc41a83750efa5caae14e331af9091 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Jul 2017 18:19:59 -0500 Subject: [PATCH 268/439] Add CMake support for more packages BODY, COLLOID, CLASS2, COMPRESS, CORESHELL, DIPOLE, GRANULAR, MC, MOLECULE, MANYBODY, RIGID --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 74785d340f..7fc2304a4c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -40,7 +40,7 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) -set(PACKAGES ASPHERE KSPACE REAX) +set(PACKAGES ASPHERE BODY COLLOID CLASS2 COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MC MOLECULE MANYBODY RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() From 0a6e9c8bf676a12ef9a6dad0c8b67eb2b10e5eff Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 14 Jul 2017 17:41:13 -0600 Subject: [PATCH 269/439] added ENABLE_ALL option --- cmake/CMakeLists.txt | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7fc2304a4c..5cff0f0a54 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -40,9 +40,10 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) +option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY COLLOID CLASS2 COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MC MOLECULE MANYBODY RIGID REAX) foreach(PKG ${PACKAGES}) - option(ENABLE_${PKG} "Build ${PKG} Package" OFF) + option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() set(ACCEL_PACKAGES USER-OMP) @@ -169,3 +170,9 @@ install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTI add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR}) + +foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES}) + if(ENABLE_${PKG}) + message(STATUS "Building package: ${PKG}") + endif() +endforeach() From 54f2b02ac813f5931a8e4118395ccc86078d583b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 14 Jul 2017 18:33:27 -0600 Subject: [PATCH 270/439] cmake: fix install --- cmake/CMakeLists.txt | 10 ++++++++-- cmake/Modules/StyleHeaderUtils.cmake | 2 +- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 5cff0f0a54..96d1595f6b 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -26,6 +26,7 @@ include(CheckCCompilerFlag) # User input options # ######################################################################## option(BUILD_SHARED_LIBS "Build shared libs" OFF) +option(INSTALL_LIB "Install lammps library and header" ON) include(GNUInstallDirs) set(LAMMPS_LINK_LIBS) @@ -165,11 +166,16 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) add_library(lammps ${LIB_SOURCES}) target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) -install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) +if(INSTALL_LIB) + install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) + install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) +elseif(NOT BUILD_SHARED_LIBS) + message(FATAL_ERROR "Shared library has to install, use -DBUILD_SHARED_LIBS=OFF to install lammps with a a library") +endif() add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) -install(TARGETS lammps DESTINATION ${CMAKE_INSTALL_BINDIR}) +install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES}) if(ENABLE_${PKG}) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index 2ee9496671..bbb93e6145 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -24,7 +24,7 @@ function(CreateStyleHeader path filename) set(temp "${temp}#include \"${FNAME}\"\n") endforeach() endif() - message("Generating ${filename}...") + message(STATUS "Generating ${filename}...") file(WRITE "${path}/${filename}" "${temp}" ) endfunction(CreateStyleHeader) From d079b2f758fe1a0235897d9f74376fda07a8ed69 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 14 Jul 2017 18:37:06 -0600 Subject: [PATCH 271/439] CreateStyleHeader: use temp file --- cmake/Modules/StyleHeaderUtils.cmake | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index bbb93e6145..b0b9bd9418 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -25,7 +25,8 @@ function(CreateStyleHeader path filename) endforeach() endif() message(STATUS "Generating ${filename}...") - file(WRITE "${path}/${filename}" "${temp}" ) + file(WRITE "${path}/${filename}.tmp" "${temp}" ) + execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") endfunction(CreateStyleHeader) function(GenerateStyleHeader path property style) From 5e841bfe1522a4ea54baed7472d5ee74243bacfa Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 14 Jul 2017 22:07:53 -0500 Subject: [PATCH 272/439] Added USER-OMP support to CMake build --- cmake/CMakeLists.txt | 28 ++++++++++++++-- cmake/Modules/StyleHeaderUtils.cmake | 50 ++++++++++++++++++++++++++++ 2 files changed, 76 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7fc2304a4c..35c0708d36 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -45,7 +45,7 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() -set(ACCEL_PACKAGES USER-OMP) +set(ACCEL_PACKAGES USER_OMP) foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -139,7 +139,31 @@ endforeach() # packages which selectively include variants based on enabled styles # e.g. accelerator packages -# TODO +if(ENABLE_USER_OMP) + find_package(OpenMP REQUIRED) + if (OPENMP_FOUND) + set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") + else() + message(FATAL_ERROR "USER-OMP requires a compiler with OpenMP support") + endif() + + set(USER_OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) + set(USER_OMP_SOURCES ${USER_OMP_SOURCES_DIR}/thr_data.cpp + ${USER_OMP_SOURCES_DIR}/thr_omp.cpp + ${USER_OMP_SOURCES_DIR}/fix_nh_omp.cpp + ${USER_OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp) + set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER_OMP_SOURCES}") + + # detects styles which have USER-OMP version + RegisterStylesExt(${USER_OMP_SOURCES_DIR} omp OMP_SOURCES) + + get_property(USER_OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) + + list(APPEND LIB_SOURCES ${USER_OMP_SOURCES}) + include_directories(${USER_OMP_SOURCES_DIR}) +endif() + if(ENABLE_REAX) enable_language(Fortran) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index 2ee9496671..55a6c15223 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -11,6 +11,33 @@ function(FindStyleHeaders path style_class file_pattern headers) set_property(GLOBAL PROPERTY ${headers} "${hlist}") endfunction(FindStyleHeaders) +function(FindStyleHeadersExt path style_class extension headers sources) + get_property(hlist GLOBAL PROPERTY ${headers}) + get_property(slist GLOBAL PROPERTY ${sources}) + set(ext_list) + get_filename_component(abs_path "${path}" ABSOLUTE) + + foreach(file_name ${hlist}) + get_filename_component(basename ${file_name} NAME_WE) + set(ext_file_name "${abs_path}/${basename}_${extension}.h") + if(EXISTS "${ext_file_name}") + file(STRINGS ${ext_file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) + if(is_style) + list(APPEND ext_list ${ext_file_name}) + + set(source_file_name "${abs_path}/${basename}_${extension}.cpp") + if(EXISTS "${source_file_name}") + list(APPEND slist ${source_file_name}) + endif() + endif() + endif() + endforeach() + + list(APPEND hlist ${ext_list}) + set_property(GLOBAL PROPERTY ${headers} "${hlist}") + set_property(GLOBAL PROPERTY ${sources} "${slist}") +endfunction(FindStyleHeadersExt) + function(CreateStyleHeader path filename) math(EXPR N "${ARGC}-2") @@ -57,6 +84,29 @@ function(RegisterStyles search_path) FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain endfunction(RegisterStyles) +function(RegisterStylesExt search_path extension sources) + FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources}) + FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources}) + FindStyleHeadersExt(${search_path} BODY_CLASS ${extension} BODY ${sources}) + FindStyleHeadersExt(${search_path} BOND_CLASS ${extension} BOND ${sources}) + FindStyleHeadersExt(${search_path} COMMAND_CLASS ${extension} COMMAND ${sources}) + FindStyleHeadersExt(${search_path} COMPUTE_CLASS ${extension} COMPUTE ${sources}) + FindStyleHeadersExt(${search_path} DIHEDRAL_CLASS ${extension} DIHEDRAL ${sources}) + FindStyleHeadersExt(${search_path} DUMP_CLASS ${extension} DUMP ${sources}) + FindStyleHeadersExt(${search_path} FIX_CLASS ${extension} FIX ${sources}) + FindStyleHeadersExt(${search_path} IMPROPER_CLASS ${extension} IMPROPER ${sources}) + FindStyleHeadersExt(${search_path} INTEGRATE_CLASS ${extension} INTEGRATE ${sources}) + FindStyleHeadersExt(${search_path} KSPACE_CLASS ${extension} KSPACE ${sources}) + FindStyleHeadersExt(${search_path} MINIMIZE_CLASS ${extension} MINIMIZE ${sources}) + FindStyleHeadersExt(${search_path} NBIN_CLASS ${extension} NBIN ${sources}) + FindStyleHeadersExt(${search_path} NPAIR_CLASS ${extension} NPAIR ${sources}) + FindStyleHeadersExt(${search_path} NSTENCIL_CLASS ${extension} NSTENCIL ${sources}) + FindStyleHeadersExt(${search_path} NTOPO_CLASS ${extension} NTOPO ${sources}) + FindStyleHeadersExt(${search_path} PAIR_CLASS ${extension} PAIR ${sources}) + FindStyleHeadersExt(${search_path} READER_CLASS ${extension} READER ${sources}) + FindStyleHeadersExt(${search_path} REGION_CLASS ${extension} REGION ${sources}) +endfunction(RegisterStylesExt) + function(GenerateStyleHeaders output_path) GenerateStyleHeader(${output_path} ANGLE angle ) # force GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid From acd315e97a7ce25fa2b1d8ef6825ecfd36ecc172 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 15 Jul 2017 15:33:36 -0500 Subject: [PATCH 273/439] Add basic KOKKOS support to CMake build --- cmake/CMakeLists.txt | 59 +++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 58 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index eb84d0eb6a..e23cfa67ff 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -4,6 +4,7 @@ project(lammps) set(SOVERSION 0) set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) +set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) @@ -47,7 +48,7 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() -set(ACCEL_PACKAGES USER_OMP) +set(ACCEL_PACKAGES USER_OMP KOKKOS) foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -61,6 +62,24 @@ if(ENABLE_KSPACE) endif() endif() +if(ENABLE_KOKKOS) + # starting with CMake 3.1 this is all you have to do to enforce C++11 + set (CMAKE_CXX_STANDARD 11) + set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) + set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) + add_definitions(-DLMP_KOKKOS) + add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + message("KOKKOS_DIRS: ${Kokkos_INCLUDE_DIRS}") + + # TODO there probably is a better way + set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src + ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + include_directories(${Kokkos_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${Kokkos_LIBRARIES}) +endif() + find_package(JPEG) if(JPEG_FOUND) add_definitions(-DLAMMPS_JPEG) @@ -166,6 +185,38 @@ if(ENABLE_USER_OMP) include_directories(${USER_OMP_SOURCES_DIR}) endif() +if(ENABLE_KOKKOS) + find_package(OpenMP REQUIRED) + if (OPENMP_FOUND) + set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") + else() + message(FATAL_ERROR "USER-OMP requires a compiler with OpenMP support") + endif() + + set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) + set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + + # detects styles which have KOKKOS version + RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) + + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + + list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) + include_directories(${KOKKOS_PKG_SOURCES_DIR}) +endif() + if(ENABLE_REAX) enable_language(Fortran) @@ -190,6 +241,11 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) add_library(lammps ${LIB_SOURCES}) target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) + +if(ENABLE_KOKKOS) + target_link_libraries(lammps kokkos) +endif() + if(INSTALL_LIB) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) @@ -199,6 +255,7 @@ endif() add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) + install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES}) From 629f1129150d2b6af7ec28ba72aea0eac95aff50 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 15 Jul 2017 16:44:03 -0600 Subject: [PATCH 274/439] add support for MEAM --- cmake/CMakeLists.txt | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index eb84d0eb6a..c0153e3d6b 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,7 +42,7 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) -set(PACKAGES ASPHERE BODY COLLOID CLASS2 COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MC MOLECULE MANYBODY RIGID REAX) +set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MOLECULE RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -167,13 +167,22 @@ if(ENABLE_USER_OMP) endif() -if(ENABLE_REAX) +if(ENABLE_REAX OR ENABLE_MEAM) enable_language(Fortran) +endif() + +if(ENABLE_REAX) file(GLOB REAX_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/reax/*.F) list(APPEND LIB_SOURCES ${REAX_SOURCES}) include_directories(${LAMMPS_LIB_SOURCE_DIR}/reax) endif() +if(ENABLE_MEAM) + file(GLOB MEAM_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/meam/*.F ${LAMMPS_LIB_SOURCE_DIR}/meam/*.c) + list(APPEND LIB_SOURCES ${MEAM_SOURCES}) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/meam) +endif() + ###################################################### # Generate style headers based on global list of From 23540cfc94148a2388892f705491a865e93c7c40 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 15 Jul 2017 16:46:20 -0600 Subject: [PATCH 275/439] enable MISC --- cmake/CMakeLists.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f81f8f120a..5aa8a7a358 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -43,7 +43,8 @@ find_package(UnixCommands) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) -set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MOLECULE RIGID REAX) +set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR + KSPACE MANYBODY MC MEAM MISC MOLECULE RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() From fa1f38596c08c4da5570d0d9fdd31969405a7de7 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sat, 15 Jul 2017 18:29:33 -0500 Subject: [PATCH 276/439] Add support for PYTHON in CMake build --- cmake/CMakeLists.txt | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 5aa8a7a358..a16cad55eb 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -44,7 +44,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE RIGID REAX) + KSPACE MANYBODY MC MEAM MISC MOLECULE PYTHON RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -81,6 +81,17 @@ if(ENABLE_KOKKOS) list(APPEND LAMMPS_LINK_LIBS ${Kokkos_LIBRARIES}) endif() +if(ENABLE_PYTHON) + find_package(PythonLibs) + if(PYTHONLIBS_FOUND) + add_definitions(-DLMP_PYTHON) + include_directories(${PYTHON_INCLUDE_DIR}) + list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) + else() + message(FATAL_ERROR "Could not find needed Python libraries and headers") + endif() +endif() + find_package(JPEG) if(JPEG_FOUND) add_definitions(-DLAMMPS_JPEG) From 01f5136584b3faf7010f48feddb31257a7ce8803 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 08:22:19 -0600 Subject: [PATCH 277/439] cmake: clean up --- cmake/CMakeLists.txt | 89 +++++++++++++++++++------------------------- 1 file changed, 38 insertions(+), 51 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index a16cad55eb..7b1aa6363a 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -38,8 +38,6 @@ if(ENABLE_MPI) list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) endif() -find_package(UnixCommands) - option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) @@ -64,13 +62,10 @@ if(ENABLE_KSPACE) endif() if(ENABLE_KOKKOS) - # starting with CMake 3.1 this is all you have to do to enforce C++11 - set (CMAKE_CXX_STANDARD 11) set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) add_definitions(-DLMP_KOKKOS) add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - message("KOKKOS_DIRS: ${Kokkos_INCLUDE_DIRS}") # TODO there probably is a better way set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src @@ -78,18 +73,14 @@ if(ENABLE_KOKKOS) ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src ${LAMMPS_LIB_KOKKOS_BIN_DIR}) include_directories(${Kokkos_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${Kokkos_LIBRARIES}) + list(APPEND LAMMPS_LINK_LIBS kokkos) endif() if(ENABLE_PYTHON) - find_package(PythonLibs) - if(PYTHONLIBS_FOUND) - add_definitions(-DLMP_PYTHON) - include_directories(${PYTHON_INCLUDE_DIR}) - list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) - else() - message(FATAL_ERROR "Could not find needed Python libraries and headers") - endif() + find_package(PythonLibs REQUIRED) + add_definitions(-DLMP_PYTHON) + include_directories(${PYTHON_INCLUDE_DIR}) + list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) endif() find_package(JPEG) @@ -169,18 +160,43 @@ foreach(PKG ${PACKAGES}) endif() endforeach() +if(ENABLE_REAX OR ENABLE_MEAM) + enable_language(Fortran) +endif() + + +if(ENABLE_KOKKOS) + # starting with CMake 3.1 this is all you have to do to enforce C++11 + set(CMAKE_CXX_STANDARD 11) # C++11... + set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... + set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 +endif() + +if(ENABLE_USER_OMP OR ENABLE_KOKKOS) + find_package(OpenMP REQUIRED) + set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") +endif() + + +if(ENABLE_REAX) + file(GLOB REAX_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/reax/*.F) + list(APPEND LIB_SOURCES ${REAX_SOURCES}) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/reax) +endif() + +if(ENABLE_MEAM) + file(GLOB MEAM_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/meam/*.F ${LAMMPS_LIB_SOURCE_DIR}/meam/*.c) + list(APPEND LIB_SOURCES ${MEAM_SOURCES}) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/meam) +endif() + +###################################################################### # packages which selectively include variants based on enabled styles # e.g. accelerator packages +###################################################################### if(ENABLE_USER_OMP) - find_package(OpenMP REQUIRED) - if (OPENMP_FOUND) - set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") - set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") - else() - message(FATAL_ERROR "USER-OMP requires a compiler with OpenMP support") - endif() - set(USER_OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) set(USER_OMP_SOURCES ${USER_OMP_SOURCES_DIR}/thr_data.cpp ${USER_OMP_SOURCES_DIR}/thr_omp.cpp @@ -198,14 +214,6 @@ if(ENABLE_USER_OMP) endif() if(ENABLE_KOKKOS) - find_package(OpenMP REQUIRED) - if (OPENMP_FOUND) - set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") - set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") - else() - message(FATAL_ERROR "USER-OMP requires a compiler with OpenMP support") - endif() - set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp @@ -230,23 +238,6 @@ if(ENABLE_KOKKOS) endif() -if(ENABLE_REAX OR ENABLE_MEAM) - enable_language(Fortran) -endif() - -if(ENABLE_REAX) - file(GLOB REAX_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/reax/*.F) - list(APPEND LIB_SOURCES ${REAX_SOURCES}) - include_directories(${LAMMPS_LIB_SOURCE_DIR}/reax) -endif() - -if(ENABLE_MEAM) - file(GLOB MEAM_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/meam/*.F ${LAMMPS_LIB_SOURCE_DIR}/meam/*.c) - list(APPEND LIB_SOURCES ${MEAM_SOURCES}) - include_directories(${LAMMPS_LIB_SOURCE_DIR}/meam) -endif() - - ###################################################### # Generate style headers based on global list of # styles registered during package selection @@ -263,10 +254,6 @@ add_library(lammps ${LIB_SOURCES}) target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) -if(ENABLE_KOKKOS) - target_link_libraries(lammps kokkos) -endif() - if(INSTALL_LIB) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) From f50a757dc6d34f3a6379fadfa0bdec3ea3a76d3a Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 08:32:14 -0600 Subject: [PATCH 278/439] added MPIIO support --- cmake/CMakeLists.txt | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7b1aa6363a..493bafc3ad 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,7 +42,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE PYTHON RIGID REAX) + KSPACE MANYBODY MC MEAM MISC MOLECULE MPIIO PYTHON RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -52,6 +52,10 @@ foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() +if(ENABLE_MPIIO AND NOT ENABLE_MPI) + message(FATAL_ERROR "MPIIO package needed to LAMMPS to be build with mpi") +endif() + if(ENABLE_KSPACE) find_package(FFTW3) if(FFTW3_FOUND) From 95d9d323075b204a0663f104f4a0b2efe20b9dcd Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 10:37:24 -0600 Subject: [PATCH 279/439] add support for MSCG --- cmake/CMakeLists.txt | 31 +++++++++++++++++++++++++++++-- 1 file changed, 29 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 493bafc3ad..0032c8100e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,7 +42,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE MPIIO PYTHON RIGID REAX) + KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PYTHON RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -169,7 +169,7 @@ if(ENABLE_REAX OR ENABLE_MEAM) endif() -if(ENABLE_KOKKOS) +if(ENABLE_KOKKOS OR ENABLE_MSCG) # starting with CMake 3.1 this is all you have to do to enforce C++11 set(CMAKE_CXX_STANDARD 11) # C++11... set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... @@ -195,6 +195,33 @@ if(ENABLE_MEAM) include_directories(${LAMMPS_LIB_SOURCE_DIR}/meam) endif() +if(ENABLE_MSCG) + find_package(GSL REQUIRED) + find_package(LAPACK REQUIRED) + set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) + set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip) + set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src) + if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR}) + if(NOT EXISTS ${MSCG_TARBALL}) + message(STATUS "Downloading ${MSCG_TARBALL}") + file(DOWNLOAD + https://github.com/uchicago-voth/MSCG-release/archive/master.zip + ${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master + endif() + message(STATUS "Unpacking ${MSCG_TARBALL}") + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL} + WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg) + endif() + file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp) + list(APPEND LIB_SOURCES ${MSCG_SOURCES}) + foreach(MSCG_SOURCE ${MSCG_SOURCES}) + set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS + DIMENSION=3 _exclude_gromacs=1) + endforeach() + include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES} ${LAPACK_LIBRARIES}) +endif() + ###################################################################### # packages which selectively include variants based on enabled styles # e.g. accelerator packages From 4812d4c659f6e3e7e178744f5721e0419e2da442 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 10:48:29 -0600 Subject: [PATCH 280/439] enable PERI --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0032c8100e..eb613a8089 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,7 +42,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PYTHON RIGID REAX) + KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI PYTHON RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() From 742eee1966c1c43e3df1700a08b7dfe81d431d99 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 11:07:36 -0600 Subject: [PATCH 281/439] added support for POEMS --- cmake/CMakeLists.txt | 23 ++++++++++------------- 1 file changed, 10 insertions(+), 13 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index eb613a8089..7f825f012e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,7 +42,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI PYTHON RIGID REAX) + KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON RIGID REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -182,18 +182,15 @@ if(ENABLE_USER_OMP OR ENABLE_KOKKOS) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() - -if(ENABLE_REAX) - file(GLOB REAX_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/reax/*.F) - list(APPEND LIB_SOURCES ${REAX_SOURCES}) - include_directories(${LAMMPS_LIB_SOURCE_DIR}/reax) -endif() - -if(ENABLE_MEAM) - file(GLOB MEAM_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/meam/*.F ${LAMMPS_LIB_SOURCE_DIR}/meam/*.c) - list(APPEND LIB_SOURCES ${MEAM_SOURCES}) - include_directories(${LAMMPS_LIB_SOURCE_DIR}/meam) -endif() +foreach(SIMPLE_LIB REAX MEAM POEMS) + if(ENABLE_${SIMPLE_LIB}) + string(TOLOWER "${SIMPLE_LIB}" INC_DIR) + file(GLOB ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F + ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) + list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES}) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}) + endif() +endforeach() if(ENABLE_MSCG) find_package(GSL REQUIRED) From 140182fb0bb01c46d50352c347c24c8cc2eb9be5 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 11:14:08 -0600 Subject: [PATCH 282/439] added support for QEQ --- cmake/CMakeLists.txt | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7f825f012e..d6289fb37c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,7 +42,8 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON RIGID REAX) + KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON RIGID QEQ + REAX) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -52,9 +53,14 @@ foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() -if(ENABLE_MPIIO AND NOT ENABLE_MPI) - message(FATAL_ERROR "MPIIO package needed to LAMMPS to be build with mpi") -endif() +macro(pkg_depends PKG1 PKG2) + if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2}) + message(FATAL_ERROR "${PKG1} package needed to LAMMPS to be build with ${PKG2}") + endif() +endmacro() + +pkg_depends(MPIIO MPI) +pkg_depends(QEQ MANYBODY) if(ENABLE_KSPACE) find_package(FFTW3) From c549a16a85ad022796841e0de3daf05733b7a906 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 11:29:31 -0600 Subject: [PATCH 283/439] enable REPLICA RIGID SHOCK SNAP SRD VORONOI --- cmake/CMakeLists.txt | 11 +++++++++-- cmake/Modules/FindVORO.cmake | 22 ++++++++++++++++++++++ 2 files changed, 31 insertions(+), 2 deletions(-) create mode 100644 cmake/Modules/FindVORO.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index d6289fb37c..54864a8a48 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,8 +42,8 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON RIGID QEQ - REAX) + KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ + REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -113,6 +113,13 @@ if(GZIP) add_definitions(-DLAMMPS_GZIP) endif() +if(ENABLE_VORONOI) + find_package(VORO REQUIRED) #some distros + include_directories(${VORO_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) + #TODO download and build voro++ +endif() + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## diff --git a/cmake/Modules/FindVORO.cmake b/cmake/Modules/FindVORO.cmake new file mode 100644 index 0000000000..b0cccbcd1d --- /dev/null +++ b/cmake/Modules/FindVORO.cmake @@ -0,0 +1,22 @@ +# - Find voro++ +# Find the native VORO headers and libraries. +# +# VORO_INCLUDE_DIRS - where to find voro++.hh, etc. +# VORO_LIBRARIES - List of libraries when using voro++. +# VORO_FOUND - True if voro++ found. +# + +find_path(VORO_INCLUDE_DIR voro++.hh PATH_SUFFIXES voro++) + +find_library(VORO_LIBRARY NAMES voro++) + +set(VORO_LIBRARIES ${VORO_LIBRARY}) +set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set VORO_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(VORO DEFAULT_MSG VORO_LIBRARY VORO_INCLUDE_DIR) + +mark_as_advanced(VORO_INCLUDE_DIR VORO_LIBRARY ) From c64424754d32705c6fc5dc7f867baea94e5dd204 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 16:18:58 -0600 Subject: [PATCH 284/439] added USER-ATC --- cmake/CMakeLists.txt | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 54864a8a48..46203f43dc 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -43,7 +43,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ - REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) + REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -55,12 +55,13 @@ endforeach() macro(pkg_depends PKG1 PKG2) if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2}) - message(FATAL_ERROR "${PKG1} package needed to LAMMPS to be build with ${PKG2}") + message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}") endif() endmacro() pkg_depends(MPIIO MPI) pkg_depends(QEQ MANYBODY) +pkg_depends(USER-ATC MANYBODY) if(ENABLE_KSPACE) find_package(FFTW3) @@ -86,6 +87,11 @@ if(ENABLE_KOKKOS) list(APPEND LAMMPS_LINK_LIBS kokkos) endif() +if(ENABLE_MSCG OR ENABLE_USER-ATC) + find_package(LAPACK REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) +endif() + if(ENABLE_PYTHON) find_package(PythonLibs REQUIRED) add_definitions(-DLMP_PYTHON) @@ -195,8 +201,9 @@ if(ENABLE_USER_OMP OR ENABLE_KOKKOS) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() -foreach(SIMPLE_LIB REAX MEAM POEMS) +foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC) if(ENABLE_${SIMPLE_LIB}) + string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") string(TOLOWER "${SIMPLE_LIB}" INC_DIR) file(GLOB ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) @@ -207,7 +214,6 @@ endforeach() if(ENABLE_MSCG) find_package(GSL REQUIRED) - find_package(LAPACK REQUIRED) set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip) set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src) @@ -229,7 +235,7 @@ if(ENABLE_MSCG) DIMENSION=3 _exclude_gromacs=1) endforeach() include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES} ${LAPACK_LIBRARIES}) + list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES}) endif() ###################################################################### From d50b62837b42c9390e3bdf6c2d160bee4c1fba3d Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 16:45:28 -0600 Subject: [PATCH 285/439] add USER-AWPMD --- cmake/CMakeLists.txt | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 46203f43dc..b1990b1a9c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -43,7 +43,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ - REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC) + REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -87,9 +87,10 @@ if(ENABLE_KOKKOS) list(APPEND LAMMPS_LINK_LIBS kokkos) endif() -if(ENABLE_MSCG OR ENABLE_USER-ATC) +if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD) find_package(LAPACK REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) + #TODO use lib/lapack endif() if(ENABLE_PYTHON) @@ -201,17 +202,22 @@ if(ENABLE_USER_OMP OR ENABLE_KOKKOS) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() -foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC) +foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD) if(ENABLE_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") string(TOLOWER "${SIMPLE_LIB}" INC_DIR) - file(GLOB ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F + file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES}) include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}) endif() endforeach() +if(ENABLE_USER-AWPMD) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact + ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) +endif() + if(ENABLE_MSCG) find_package(GSL REQUIRED) set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) From bb87bd4ac74d4bc5bb1a9b9e3db2562bdacf1984 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 17:01:28 -0600 Subject: [PATCH 286/439] enable more user packages --- cmake/CMakeLists.txt | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b1990b1a9c..43d8f5decf 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -43,7 +43,9 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ - REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD) + REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD USER-CGDNA + USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF + USER-FEP USER-H5MD USER-LB) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -62,6 +64,8 @@ endmacro() pkg_depends(MPIIO MPI) pkg_depends(QEQ MANYBODY) pkg_depends(USER-ATC MANYBODY) +pkg_depends(USER-H5MD MPI) +pkg_depends(USER-LB MPI) if(ENABLE_KSPACE) find_package(FFTW3) @@ -202,7 +206,7 @@ if(ENABLE_USER_OMP OR ENABLE_KOKKOS) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() -foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD) +foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD) if(ENABLE_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") string(TOLOWER "${SIMPLE_LIB}" INC_DIR) @@ -218,6 +222,12 @@ if(ENABLE_USER-AWPMD) ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) endif() +if(ENABLE_USER-H5MD) + find_package(HDF5 REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES}) + include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include) +endif() + if(ENABLE_MSCG) find_package(GSL REQUIRED) set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) From fc2e8b3c5ed552306daf31cba4af56eef3e67861 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 17:52:43 -0600 Subject: [PATCH 287/439] more USER packages --- cmake/CMakeLists.txt | 25 +++++++++++++++++++++++-- 1 file changed, 23 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 43d8f5decf..ed0eeaacdd 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -45,7 +45,9 @@ set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF - USER-FEP USER-H5MD USER-LB) + USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC + USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD + USER-SMTBQ USER-SPH USER-TALLY) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -66,6 +68,8 @@ pkg_depends(QEQ MANYBODY) pkg_depends(USER-ATC MANYBODY) pkg_depends(USER-H5MD MPI) pkg_depends(USER-LB MPI) +pkg_depends(USER-MISC MANYBODY) +pkg_depends(USER-PHONON KSPACE) if(ENABLE_KSPACE) find_package(FFTW3) @@ -131,6 +135,22 @@ if(ENABLE_VORONOI) #TODO download and build voro++ endif() +if(ENABLE_USER-MOLFILE) + list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS}) +endif() + +if(ENABLE_USER-NETCDF) + find_package(NetCDF REQUIRED) + include_directories(NETCDF_INCLUDE_DIR) + list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY}) + add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) +endif() + +if(ENABLE_USER-SMD) + find_package(Eigen3 REQUIRED) + include_directories(${EIGEN3_INCLUDE_DIR}) +endif() + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## @@ -206,7 +226,8 @@ if(ENABLE_USER_OMP OR ENABLE_KOKKOS) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() -foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD) +foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD + USER-MOLFILE) if(ENABLE_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") string(TOLOWER "${SIMPLE_LIB}" INC_DIR) From 9991f679ae03310064281f3c7bf37cf260845451 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 16 Jul 2017 20:41:42 -0400 Subject: [PATCH 288/439] added USER-VTK --- cmake/CMakeLists.txt | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index ed0eeaacdd..947e29cbd0 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -47,7 +47,7 @@ set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD - USER-SMTBQ USER-SPH USER-TALLY) + USER-SMTBQ USER-SPH USER-TALLY USER-VTK) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -249,6 +249,13 @@ if(ENABLE_USER-H5MD) include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include) endif() +if(ENABLE_USER-VTK) + find_package(VTK REQUIRED NO_MODULE) + include(${VTK_USE_FILE}) + add_definitions(-DLAMMPS_VTK) + list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) +endif() + if(ENABLE_MSCG) find_package(GSL REQUIRED) set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) From 2978cce8db453c4d6e9a251fb42989ff85c3afef Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 16 Jul 2017 20:52:38 -0400 Subject: [PATCH 289/439] Added OPT --- cmake/CMakeLists.txt | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 947e29cbd0..68097d3655 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -52,7 +52,7 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() -set(ACCEL_PACKAGES USER_OMP KOKKOS) +set(ACCEL_PACKAGES USER_OMP KOKKOS OPT) foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -328,6 +328,20 @@ if(ENABLE_KOKKOS) include_directories(${KOKKOS_PKG_SOURCES_DIR}) endif() +if(ENABLE_OPT) + set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT) + set(OPT_SOURCES) + set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}") + + # detects styles which have OPT version + RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES) + + get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES) + + list(APPEND LIB_SOURCES ${OPT_SOURCES}) + include_directories(${OPT_SOURCES_DIR}) +endif() + ###################################################### # Generate style headers based on global list of From b6385d6ce21ca19048b9451cff65e7cbaaa1f441 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 20:17:41 -0600 Subject: [PATCH 290/439] add OpenKIM support --- cmake/CMakeLists.txt | 8 ++- cmake/Modules/FindKIM.cmake | 22 ++++++ cmake/Modules/FindNetCDF.cmake | 118 +++++++++++++++++++++++++++++++++ 3 files changed, 147 insertions(+), 1 deletion(-) create mode 100644 cmake/Modules/FindKIM.cmake create mode 100644 cmake/Modules/FindNetCDF.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 68097d3655..1b6b426ded 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -42,7 +42,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ + KIM KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC @@ -256,6 +256,12 @@ if(ENABLE_USER-VTK) list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) endif() +if(ENABLE_KIM) + find_package(KIM REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES}) + include_directories(${KIM_INCLUDE_DIRS}) +endif() + if(ENABLE_MSCG) find_package(GSL REQUIRED) set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) diff --git a/cmake/Modules/FindKIM.cmake b/cmake/Modules/FindKIM.cmake new file mode 100644 index 0000000000..a01f817cf6 --- /dev/null +++ b/cmake/Modules/FindKIM.cmake @@ -0,0 +1,22 @@ +# - Find kim +# Find the native KIM headers and libraries. +# +# KIM_INCLUDE_DIRS - where to find kim.h, etc. +# KIM_LIBRARIES - List of libraries when using kim. +# KIM_FOUND - True if kim found. +# + +find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1) + +find_library(KIM_LIBRARY NAMES kim-api-v1) + +set(KIM_LIBRARIES ${KIM_LIBRARY}) +set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR) + +mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY ) diff --git a/cmake/Modules/FindNetCDF.cmake b/cmake/Modules/FindNetCDF.cmake new file mode 100644 index 0000000000..a28c959acf --- /dev/null +++ b/cmake/Modules/FindNetCDF.cmake @@ -0,0 +1,118 @@ +# - Find NetCDF +# Find the native NetCDF includes and library +# +# NETCDF_INCLUDE_DIR - user modifiable choice of where netcdf headers are +# NETCDF_LIBRARY - user modifiable choice of where netcdf libraries are +# +# Your package can require certain interfaces to be FOUND by setting these +# +# NETCDF_CXX - require the C++ interface and link the C++ library +# NETCDF_F77 - require the F77 interface and link the fortran library +# NETCDF_F90 - require the F90 interface and link the fortran library +# +# Or equivalently by calling FindNetCDF with a COMPONENTS argument containing one or +# more of "CXX;F77;F90". +# +# When interfaces are requested the user has access to interface specific hints: +# +# NETCDF_${LANG}_INCLUDE_DIR - where to search for interface header files +# NETCDF_${LANG}_LIBRARY - where to search for interface libraries +# +# This module returns these variables for the rest of the project to use. +# +# NETCDF_FOUND - True if NetCDF found including required interfaces (see below) +# NETCDF_LIBRARIES - All netcdf related libraries. +# NETCDF_INCLUDE_DIRS - All directories to include. +# NETCDF_HAS_INTERFACES - Whether requested interfaces were found or not. +# NETCDF_${LANG}_INCLUDE_DIRS/NETCDF_${LANG}_LIBRARIES - C/C++/F70/F90 only interface +# +# Normal usage would be: +# set (NETCDF_F90 "YES") +# find_package (NetCDF REQUIRED) +# target_link_libraries (uses_everthing ${NETCDF_LIBRARIES}) +# target_link_libraries (only_uses_f90 ${NETCDF_F90_LIBRARIES}) + +#search starting from user editable cache var +if (NETCDF_INCLUDE_DIR AND NETCDF_LIBRARY) + # Already in cache, be silent + set (NETCDF_FIND_QUIETLY TRUE) +endif () + +set(USE_DEFAULT_PATHS "NO_DEFAULT_PATH") +if(NETCDF_USE_DEFAULT_PATHS) + set(USE_DEFAULT_PATHS "") +endif() + +find_path (NETCDF_INCLUDE_DIR netcdf.h + HINTS "${NETCDF_DIR}/include") +mark_as_advanced (NETCDF_INCLUDE_DIR) +set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR}) + +find_library (NETCDF_LIBRARY NAMES netcdf + HINTS "${NETCDF_DIR}/lib") +mark_as_advanced (NETCDF_LIBRARY) + +set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY}) + +#start finding requested language components +set (NetCDF_libs "") +set (NetCDF_includes "${NETCDF_INCLUDE_DIR}") + +get_filename_component (NetCDF_lib_dirs "${NETCDF_LIBRARY}" PATH) +set (NETCDF_HAS_INTERFACES "YES") # will be set to NO if we're missing any interfaces + +macro (NetCDF_check_interface lang header libs) + if (NETCDF_${lang}) + #search starting from user modifiable cache var + find_path (NETCDF_${lang}_INCLUDE_DIR NAMES ${header} + HINTS "${NETCDF_INCLUDE_DIR}" + HINTS "${NETCDF_${lang}_ROOT}/include" + ${USE_DEFAULT_PATHS}) + + find_library (NETCDF_${lang}_LIBRARY NAMES ${libs} + HINTS "${NetCDF_lib_dirs}" + HINTS "${NETCDF_${lang}_ROOT}/lib" + ${USE_DEFAULT_PATHS}) + + mark_as_advanced (NETCDF_${lang}_INCLUDE_DIR NETCDF_${lang}_LIBRARY) + + #export to internal varS that rest of project can use directly + set (NETCDF_${lang}_LIBRARIES ${NETCDF_${lang}_LIBRARY}) + set (NETCDF_${lang}_INCLUDE_DIRS ${NETCDF_${lang}_INCLUDE_DIR}) + + if (NETCDF_${lang}_INCLUDE_DIR AND NETCDF_${lang}_LIBRARY) + list (APPEND NetCDF_libs ${NETCDF_${lang}_LIBRARY}) + list (APPEND NetCDF_includes ${NETCDF_${lang}_INCLUDE_DIR}) + else () + set (NETCDF_HAS_INTERFACES "NO") + message (STATUS "Failed to find NetCDF interface for ${lang}") + endif () + endif () +endmacro () + +list (FIND NetCDF_FIND_COMPONENTS "CXX" _nextcomp) +if (_nextcomp GREATER -1) + set (NETCDF_CXX 1) +endif () +list (FIND NetCDF_FIND_COMPONENTS "F77" _nextcomp) +if (_nextcomp GREATER -1) + set (NETCDF_F77 1) +endif () +list (FIND NetCDF_FIND_COMPONENTS "F90" _nextcomp) +if (_nextcomp GREATER -1) + set (NETCDF_F90 1) +endif () +NetCDF_check_interface (CXX netcdfcpp.h netcdf_c++) +NetCDF_check_interface (F77 netcdf.inc netcdff) +NetCDF_check_interface (F90 netcdf.mod netcdff) + +#export accumulated results to internal varS that rest of project can depend on +list (APPEND NetCDF_libs "${NETCDF_C_LIBRARIES}") +set (NETCDF_LIBRARIES ${NetCDF_libs}) +set (NETCDF_INCLUDE_DIRS ${NetCDF_includes}) + +# handle the QUIETLY and REQUIRED arguments and set NETCDF_FOUND to TRUE if +# all listed variables are TRUE +include (FindPackageHandleStandardArgs) +find_package_handle_standard_args (NetCDF + DEFAULT_MSG NETCDF_LIBRARIES NETCDF_INCLUDE_DIRS NETCDF_HAS_INTERFACES) From d6f05ea309c8362f8c603022ccf60904551a119b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 20:19:20 -0600 Subject: [PATCH 291/439] USER_OMP -> USER-OMP --- cmake/CMakeLists.txt | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1b6b426ded..f732576513 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -52,7 +52,7 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() -set(ACCEL_PACKAGES USER_OMP KOKKOS OPT) +set(ACCEL_PACKAGES USER-OMP KOKKOS OPT) foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -220,7 +220,7 @@ if(ENABLE_KOKKOS OR ENABLE_MSCG) set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 endif() -if(ENABLE_USER_OMP OR ENABLE_KOKKOS) +if(ENABLE_USER-OMP OR ENABLE_KOKKOS) find_package(OpenMP REQUIRED) set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") @@ -293,21 +293,21 @@ endif() # e.g. accelerator packages ###################################################################### -if(ENABLE_USER_OMP) - set(USER_OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) - set(USER_OMP_SOURCES ${USER_OMP_SOURCES_DIR}/thr_data.cpp - ${USER_OMP_SOURCES_DIR}/thr_omp.cpp - ${USER_OMP_SOURCES_DIR}/fix_nh_omp.cpp - ${USER_OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp) - set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER_OMP_SOURCES}") +if(ENABLE_USER-OMP) + set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) + set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp + ${USER-OMP_SOURCES_DIR}/thr_omp.cpp + ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp + ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp) + set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") # detects styles which have USER-OMP version - RegisterStylesExt(${USER_OMP_SOURCES_DIR} omp OMP_SOURCES) + RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) - get_property(USER_OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) + get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) - list(APPEND LIB_SOURCES ${USER_OMP_SOURCES}) - include_directories(${USER_OMP_SOURCES_DIR}) + list(APPEND LIB_SOURCES ${USER-OMP_SOURCES}) + include_directories(${USER-OMP_SOURCES_DIR}) endif() if(ENABLE_KOKKOS) From fa0f8a9e2ad23f2d7bb780478690e20f04cc66c8 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 21:31:57 -0600 Subject: [PATCH 292/439] added USER-QUIP --- cmake/CMakeLists.txt | 44 ++++++++++++++++++++---------------- cmake/Modules/FindQUIP.cmake | 18 +++++++++++++++ 2 files changed, 42 insertions(+), 20 deletions(-) create mode 100644 cmake/Modules/FindQUIP.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f732576513..b9d57a3736 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -47,7 +47,7 @@ set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD - USER-SMTBQ USER-SPH USER-TALLY USER-VTK) + USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -71,6 +71,23 @@ pkg_depends(USER-LB MPI) pkg_depends(USER-MISC MANYBODY) pkg_depends(USER-PHONON KSPACE) +if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP) + enable_language(Fortran) +endif() + +if(ENABLE_KOKKOS OR ENABLE_MSCG) + # starting with CMake 3.1 this is all you have to do to enforce C++11 + set(CMAKE_CXX_STANDARD 11) # C++11... + set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... + set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 +endif() + +if(ENABLE_USER-OMP OR ENABLE_KOKKOS) + find_package(OpenMP REQUIRED) + set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") +endif() + if(ENABLE_KSPACE) find_package(FFTW3) if(FFTW3_FOUND) @@ -95,7 +112,7 @@ if(ENABLE_KOKKOS) list(APPEND LAMMPS_LINK_LIBS kokkos) endif() -if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD) +if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP) find_package(LAPACK REQUIRED) list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) #TODO use lib/lapack @@ -151,6 +168,11 @@ if(ENABLE_USER-SMD) include_directories(${EIGEN3_INCLUDE_DIR}) endif() +if(ENABLE_USER-QUIP) + find_package(QUIP REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) +endif() + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## @@ -208,24 +230,6 @@ foreach(PKG ${PACKAGES}) endif() endforeach() -if(ENABLE_REAX OR ENABLE_MEAM) - enable_language(Fortran) -endif() - - -if(ENABLE_KOKKOS OR ENABLE_MSCG) - # starting with CMake 3.1 this is all you have to do to enforce C++11 - set(CMAKE_CXX_STANDARD 11) # C++11... - set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... - set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 -endif() - -if(ENABLE_USER-OMP OR ENABLE_KOKKOS) - find_package(OpenMP REQUIRED) - set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") - set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") -endif() - foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-MOLFILE) if(ENABLE_${SIMPLE_LIB}) diff --git a/cmake/Modules/FindQUIP.cmake b/cmake/Modules/FindQUIP.cmake new file mode 100644 index 0000000000..4ee1baf4f8 --- /dev/null +++ b/cmake/Modules/FindQUIP.cmake @@ -0,0 +1,18 @@ +# - Find quip +# Find the native QUIP libraries. +# +# QUIP_LIBRARIES - List of libraries when using fftw3. +# QUIP_FOUND - True if fftw3 found. +# + +find_library(QUIP_LIBRARY NAMES quip) + +set(QUIP_LIBRARIES ${QUIP_LIBRARY}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set QUIP_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(QUIP DEFAULT_MSG QUIP_LIBRARY) + +mark_as_advanced(QUIP_LIBRARY) From 7dd5068740ac38a385252163356fe229d8ba8f22 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 21:43:29 -0600 Subject: [PATCH 293/439] allow internal lapack --- cmake/CMakeLists.txt | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index b9d57a3736..7693b0f744 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -6,6 +6,10 @@ set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) +file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) +file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) +list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) + # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) @@ -113,9 +117,14 @@ if(ENABLE_KOKKOS) endif() if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP) - find_package(LAPACK REQUIRED) - list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) - #TODO use lib/lapack + find_package(LAPACK) + if(LAPACK_FOUND) + list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) + else() + enable_language(Fortran) + file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f) + list(APPEND LIB_SOURCES ${LAPACK_SOURCES}) + endif() endif() if(ENABLE_PYTHON) @@ -202,10 +211,6 @@ list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) #Do NOT go into src to not conflict with old Makefile build system #add_subdirectory(src) -file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) -file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) -list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) - if(NOT ENABLE_MPI) file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) list(APPEND LIB_SOURCES ${MPI_SOURCES}) From 22ecd9b8d225819de8fe134cf44cdcc8ff1d1a71 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 22:07:21 -0600 Subject: [PATCH 294/439] started on USER-QMMM --- cmake/CMakeLists.txt | 10 ++++++++-- cmake/Modules/FindQE.cmake | 22 ++++++++++++++++++++++ 2 files changed, 30 insertions(+), 2 deletions(-) create mode 100644 cmake/Modules/FindQE.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7693b0f744..c40cee9252 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -51,7 +51,7 @@ set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD - USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP) + USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() @@ -182,6 +182,12 @@ if(ENABLE_USER-QUIP) list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() +if(ENABLE_USER-QMMM) + find_package(QE REQUIRED) + include_directories(${QE_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES}) +endif() + ######################################################################## # Basic system tests (standard libraries, headers, functions, types) # ######################################################################## @@ -236,7 +242,7 @@ foreach(PKG ${PACKAGES}) endforeach() foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD - USER-MOLFILE) + USER-MOLFILE USER-QMMM) if(ENABLE_${SIMPLE_LIB}) string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") string(TOLOWER "${SIMPLE_LIB}" INC_DIR) diff --git a/cmake/Modules/FindQE.cmake b/cmake/Modules/FindQE.cmake new file mode 100644 index 0000000000..c46adc1689 --- /dev/null +++ b/cmake/Modules/FindQE.cmake @@ -0,0 +1,22 @@ +# - Find quantum-espresso +# Find the native QE headers and libraries. +# +# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc. +# QE_LIBRARIES - List of libraries when using quantum-espresso. +# QE_FOUND - True if quantum-espresso found. +# + +find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include) + +find_library(QE_LIBRARY NAMES libqefft) + +set(QE_LIBRARIES ${QE_LIBRARY}) +set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(QE DEFAULT_MSG QE_LIBRARY QE_INCLUDE_DIR) + +mark_as_advanced(QE_INCLUDE_DIR QE_LIBRARY ) From 7605f72c9a3e484515da9b1bd10d36251dee6a5c Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 22:37:51 -0600 Subject: [PATCH 295/439] finish USER-QMMM --- cmake/CMakeLists.txt | 4 ++-- cmake/Modules/FindQE.cmake | 15 +++++++++++---- 2 files changed, 13 insertions(+), 6 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c40cee9252..7727efa8c9 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -75,7 +75,7 @@ pkg_depends(USER-LB MPI) pkg_depends(USER-MISC MANYBODY) pkg_depends(USER-PHONON KSPACE) -if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP) +if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM) enable_language(Fortran) endif() @@ -185,7 +185,7 @@ endif() if(ENABLE_USER-QMMM) find_package(QE REQUIRED) include_directories(${QE_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES}) + list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() ######################################################################## diff --git a/cmake/Modules/FindQE.cmake b/cmake/Modules/FindQE.cmake index c46adc1689..4484bd4db2 100644 --- a/cmake/Modules/FindQE.cmake +++ b/cmake/Modules/FindQE.cmake @@ -8,15 +8,22 @@ find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include) -find_library(QE_LIBRARY NAMES libqefft) +find_library(QECOUPLE_LIBRARY NAMES qecouple) +find_library(PW_LIBRARY NAMES pw) +find_library(QEMOD_LIBRARY NAMES qemod) +find_library(QEFFT_LIBRARY NAMES qefft) +find_library(QELA_LIBRARY NAMES qela) +find_library(CLIB_LIBRARY NAMES clib) +find_library(IOTK_LIBRARY NAMES iotk) -set(QE_LIBRARIES ${QE_LIBRARY}) + +set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_LIBRARY}) set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR}) include(FindPackageHandleStandardArgs) # handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE # if all listed variables are TRUE -find_package_handle_standard_args(QE DEFAULT_MSG QE_LIBRARY QE_INCLUDE_DIR) +find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR) -mark_as_advanced(QE_INCLUDE_DIR QE_LIBRARY ) +mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY) From fc1be074b2957b72911dffdf3ec7f176174904ac Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 22:52:59 -0600 Subject: [PATCH 296/439] added USER-INTEL --- cmake/CMakeLists.txt | 27 +++++++++++++++++++++++++-- 1 file changed, 25 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7727efa8c9..1d755913e6 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -56,7 +56,7 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() -set(ACCEL_PACKAGES USER-OMP KOKKOS OPT) +set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL) foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -86,7 +86,7 @@ if(ENABLE_KOKKOS OR ENABLE_MSCG) set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 endif() -if(ENABLE_USER-OMP OR ENABLE_KOKKOS) +if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL) find_package(OpenMP REQUIRED) set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") @@ -363,6 +363,29 @@ if(ENABLE_OPT) include_directories(${OPT_SOURCES_DIR}) endif() +if(ENABLE_USER-INTEL) + set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL) + set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h + ${USER-INTEL_SOURCES_DIR}/intel_buffers.h + ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp + ${USER-INTEL_SOURCES_DIR}/math_extra_intel.h + ${USER-INTEL_SOURCES_DIR}/nbin_intel.h + ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp + ${USER-INTEL_SOURCES_DIR}/npair_intel.h + ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp + ${USER-INTEL_SOURCES_DIR}/intel_simd.h + ${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h) + + set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}") + + # detects styles which have USER-INTEL version + RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES) + + get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES) + + list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES}) + include_directories(${USER-INTEL_SOURCES_DIR}) +endif() ###################################################### # Generate style headers based on global list of From 385c6f7f2ba7ee72783f5bd4b205f99e2826853f Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 22:53:53 -0600 Subject: [PATCH 297/439] cmake: clean up --- cmake/CMakeLists.txt | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1d755913e6..8713c3c2db 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -40,6 +40,10 @@ if(ENABLE_MPI) find_package(MPI REQUIRED) include_directories(${MPI_C_INCLUDE_PATH}) list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) +else() + file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) + list(APPEND LIB_SOURCES ${MPI_SOURCES}) + include_directories(${LAMMPS_SOURCE_DIR}/STUBS) endif() option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) @@ -217,12 +221,6 @@ list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) #Do NOT go into src to not conflict with old Makefile build system #add_subdirectory(src) -if(NOT ENABLE_MPI) - file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) - list(APPEND LIB_SOURCES ${MPI_SOURCES}) - include_directories(${LAMMPS_SOURCE_DIR}/STUBS) -endif() - include(StyleHeaderUtils) RegisterStyles(${LAMMPS_SOURCE_DIR}) From 80e44486146c35dcfb63ad62e01f88755da2735a Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 16 Jul 2017 23:03:11 -0600 Subject: [PATCH 298/439] added GPU --- cmake/CMakeLists.txt | 25 ++++++++++++++++++++++++- 1 file changed, 24 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8713c3c2db..e96516c1cd 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -60,7 +60,7 @@ foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() -set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL) +set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${ACCEL_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -385,6 +385,29 @@ if(ENABLE_USER-INTEL) include_directories(${USER-INTEL_SOURCES_DIR}) endif() +if(ENABLE_GPU) + find_package(CUDA REQUIRED) + + set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) + set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) + + set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") + + # detects styles which have GPU version + RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES) + + get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) + + + file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp + ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu + cuda_add_library(lammps_gpu ${GPU_LIB_SOURCES}) + + list(APPEND LAMMPS_LINK_LIBS lammps_gpu) + list(APPEND LIB_SOURCES ${GPU_SOURCES}) + include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu) +endif() + ###################################################### # Generate style headers based on global list of # styles registered during package selection From 1c1a1db3666989a327f360d93ed47e111aab2239 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 17 Jul 2017 11:55:05 -0400 Subject: [PATCH 299/439] Fix typo --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e96516c1cd..d768e10662 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -400,7 +400,7 @@ if(ENABLE_GPU) file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp - ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu) cuda_add_library(lammps_gpu ${GPU_LIB_SOURCES}) list(APPEND LAMMPS_LINK_LIBS lammps_gpu) From 5ee2c310389d249b511ab59e27a7332a31db3e0d Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 11:01:08 -0600 Subject: [PATCH 300/439] split PACKAGES, get ENABLE-ALL right --- cmake/CMakeLists.txt | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index d768e10662..55bed88501 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -51,17 +51,17 @@ option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KIM KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ - REAX REPLICA RIGID SHOCK SNAP SRD VORONOI USER-ATC USER-AWPMD USER-CGDNA + REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) +set(USER-PACKAGES USER-ATC USER-AWPMD USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM) +set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() - -set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) -foreach(PKG ${ACCEL_PACKAGES}) +foreach(PKG ${ACCEL_PACKAGES} ${USER-PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -226,7 +226,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) # packages which include entire content when enabled -foreach(PKG ${PACKAGES}) +foreach(PKG ${PACKAGES} ${USER-PACKAGES}) if(ENABLE_${PKG}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) From 2411192ab41dc92a3d1bebb3a5f6d80805de8124 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 11:52:06 -0600 Subject: [PATCH 301/439] cmake: add cross-configure warning --- cmake/CMakeLists.txt | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 55bed88501..1846d6babb 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -18,6 +18,14 @@ if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) +foreach(STYLE_FILE style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h + style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_nbin.h style_npair.h style_nstencil.h + style_ntopo.h style_pair.h style_reader.h style_region.h) + if(EXISTS ${LAMMPS_SOURCE_DIR}/${STYLE_FILE}) + message(FATAL_ERROR "There is a ${STYLE_FILE} in ${LAMMPS_SOURCE_DIR}, please clean up the source directory first") + endif() +endforeach() + enable_language(CXX) ###################################################################### From 08c920029fc78d0da2da73fc6ecf104e15d1fcf2 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 12:22:28 -0600 Subject: [PATCH 302/439] added lammps size option --- cmake/CMakeLists.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1846d6babb..177a9b8296 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -54,6 +54,10 @@ else() include_directories(${LAMMPS_SOURCE_DIR}/STUBS) endif() +set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit") +set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL) +add_definitions(-D${LAMMPS_SIZE_LIMIT}) + option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) From a3885b78ada825208c757cb2a2c7c3a98dfc7496 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 13:21:42 -0600 Subject: [PATCH 303/439] added support -DLAMMPS_XDR and -DPACK_* --- cmake/CMakeLists.txt | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 177a9b8296..8095f3e500 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -115,6 +115,16 @@ if(ENABLE_KSPACE) include_directories(${FFTW3_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES}) endif() + set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") + set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) + add_definitions(-D${PACK_OPTIMIZATION}) +endif() + +if(ENABLE_MISC) + option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF) + if(LAMMPS_XDR) + add_definitions(-DLAMMPS_XDR) + endif() endif() if(ENABLE_KOKKOS) From 99f5f82b0266f47c12ec6d5e61b4d5eb339502ba Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 13:26:46 -0600 Subject: [PATCH 304/439] added support for LAMMPS_MEMALIGN and LAMMPS_LONGLONG_TO_LONG --- cmake/CMakeLists.txt | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8095f3e500..1d912970d2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -48,6 +48,10 @@ if(ENABLE_MPI) find_package(MPI REQUIRED) include_directories(${MPI_C_INCLUDE_PATH}) list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) + option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize "long long" data types" OFF) + if(LAMMPS_LONGLONG_TO_LONG) + add_definitions(-DLAMMPS_LONGLONG_TO_LONG) + endif() else() file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) list(APPEND LIB_SOURCES ${MPI_SOURCES}) @@ -58,6 +62,9 @@ set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit") set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL) add_definitions(-D${LAMMPS_SIZE_LIMIT}) +set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS") +add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) + option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_ALL "Build all packages" OFF) From 050a82af5813b15536a509f20a62b8b1f0cde0de Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 13:28:34 -0600 Subject: [PATCH 305/439] fix LAMMPS_LONGLONG_TO_LONG description --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1d912970d2..1aeaf33c43 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -48,7 +48,7 @@ if(ENABLE_MPI) find_package(MPI REQUIRED) include_directories(${MPI_C_INCLUDE_PATH}) list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) - option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize "long long" data types" OFF) + option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) if(LAMMPS_LONGLONG_TO_LONG) add_definitions(-DLAMMPS_LONGLONG_TO_LONG) endif() From 8bc318461172d95625f0bda8db17bc59b124ff44 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 14:01:05 -0600 Subject: [PATCH 306/439] added support for LAMMPS_FFMPEG --- cmake/CMakeLists.txt | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1aeaf33c43..051ff4d290 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -187,6 +187,11 @@ if(GZIP) add_definitions(-DLAMMPS_GZIP) endif() +find_program(FFMPEG ffmpeg) +if(FFMPEG) + add_definitions(-DLAMMPS_FFMPEG) +endif() + if(ENABLE_VORONOI) find_package(VORO REQUIRED) #some distros include_directories(${VORO_INCLUDE_DIRS}) From 3c3baf34c4e55970ae1845cbbc650b0c562efdc8 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 17 Jul 2017 15:04:07 -0600 Subject: [PATCH 307/439] GPU: added cuda includedir --- cmake/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 051ff4d290..17759cbb65 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -421,6 +421,7 @@ endif() if(ENABLE_GPU) find_package(CUDA REQUIRED) + include_directories(${CUDA_TOOLKIT_INCLUDE}) set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) From 3c88b2a9805b0908351759d76eb6421226e0c1d0 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 18 Jul 2017 09:53:26 -0600 Subject: [PATCH 308/439] Fixing execution space issues in KOKKOS package --- src/KOKKOS/atom_vec_angle_kokkos.h | 2 + src/KOKKOS/atom_vec_atomic_kokkos.h | 2 + src/KOKKOS/atom_vec_bond_kokkos.h | 2 + src/KOKKOS/atom_vec_charge_kokkos.h | 2 + src/KOKKOS/atom_vec_full_kokkos.h | 2 + src/KOKKOS/atom_vec_molecular_kokkos.h | 2 + src/KOKKOS/fix_deform_kokkos.h | 2 + src/KOKKOS/fix_reaxc_bonds_kokkos.cpp | 2 +- src/KOKKOS/fix_reaxc_bonds_kokkos.h | 2 + src/KOKKOS/fix_reaxc_species_kokkos.cpp | 2 +- src/KOKKOS/fix_reaxc_species_kokkos.h | 2 + src/KOKKOS/out.txt | 321 ++++++++++++++++++++++++ src/KOKKOS/pair_eam_kokkos.cpp | 4 +- src/KOKKOS/pair_kokkos.h | 6 +- src/KOKKOS/pair_reaxc_kokkos.cpp | 40 +-- src/KOKKOS/pair_reaxc_kokkos.h | 19 +- src/KOKKOS/verlet_kokkos.h | 2 + 17 files changed, 379 insertions(+), 35 deletions(-) create mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 0a477b0386..abdd48fce5 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(angle/kk,AtomVecAngleKokkos) +AtomStyle(angle/kk/device,AtomVecAngleKokkos) +AtomStyle(angle/kk/host,AtomVecAngleKokkos) #else diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 0c3e24f9d9..5e9a72c2e3 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(atomic/kk,AtomVecAtomicKokkos) +AtomStyle(atomic/kk/device,AtomVecAtomicKokkos) +AtomStyle(atomic/kk/host,AtomVecAtomicKokkos) #else diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index e64017c99b..3dcc99fa78 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(bond/kk,AtomVecBondKokkos) +AtomStyle(bond/kk/device,AtomVecBondKokkos) +AtomStyle(bond/kk/host,AtomVecBondKokkos) #else diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 38e32458c6..f9b385e7ed 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(charge/kk,AtomVecChargeKokkos) +AtomStyle(charge/kk/device,AtomVecChargeKokkos) +AtomStyle(charge/kk/host,AtomVecChargeKokkos) #else diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index 841707b338..760df087e1 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(full/kk,AtomVecFullKokkos) +AtomStyle(full/kk/device,AtomVecFullKokkos) +AtomStyle(full/kk/host,AtomVecFullKokkos) #else diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index 4ec26621cc..06444510e0 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -14,6 +14,8 @@ #ifdef ATOM_CLASS AtomStyle(molecular/kk,AtomVecMolecularKokkos) +AtomStyle(molecular/kk/device,AtomVecMolecularKokkos) +AtomStyle(molecular/kk/host,AtomVecMolecularKokkos) #else diff --git a/src/KOKKOS/fix_deform_kokkos.h b/src/KOKKOS/fix_deform_kokkos.h index 8fa12a2e37..69f65fbcf4 100644 --- a/src/KOKKOS/fix_deform_kokkos.h +++ b/src/KOKKOS/fix_deform_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(deform/kk,FixDeformKokkos) +FixStyle(deform/kk/device,FixDeformKokkos) +FixStyle(deform/kk/host,FixDeformKokkos) #else diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp index e4fb9385a5..0d74a49ed3 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp @@ -64,7 +64,7 @@ FixReaxCBondsKokkos::~FixReaxCBondsKokkos() void FixReaxCBondsKokkos::init() { - Pair *pair_kk = force->pair_match("reax/c/kk",1); + Pair *pair_kk = force->pair_match("reax/c/kk",0); if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without " "pair_style reax/c/kk"); diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.h b/src/KOKKOS/fix_reaxc_bonds_kokkos.h index e85a7988f3..55adb6f8d9 100644 --- a/src/KOKKOS/fix_reaxc_bonds_kokkos.h +++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(reax/c/bonds/kk,FixReaxCBondsKokkos) +FixStyle(reax/c/bonds/kk/device,FixReaxCBondsKokkos) +FixStyle(reax/c/bonds/kk/host,FixReaxCBondsKokkos) #else diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp index 8b778ecf65..f2719f9f0e 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp +++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp @@ -66,7 +66,7 @@ FixReaxCSpeciesKokkos::~FixReaxCSpeciesKokkos() void FixReaxCSpeciesKokkos::init() { - Pair* pair_kk = force->pair_match("reax/c/kk",1); + Pair* pair_kk = force->pair_match("reax/c/kk",0); if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/species/kk without " "pair_style reax/c/kk"); diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.h b/src/KOKKOS/fix_reaxc_species_kokkos.h index 64de060006..7c163b23b5 100644 --- a/src/KOKKOS/fix_reaxc_species_kokkos.h +++ b/src/KOKKOS/fix_reaxc_species_kokkos.h @@ -14,6 +14,8 @@ #ifdef FIX_CLASS FixStyle(reax/c/species/kk,FixReaxCSpeciesKokkos) +FixStyle(reax/c/species/kk/device,FixReaxCSpeciesKokkos) +FixStyle(reax/c/species/kk/host,FixReaxCSpeciesKokkos) #else diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt new file mode 100644 index 0000000000..00908bf69a --- /dev/null +++ b/src/KOKKOS/out.txt @@ -0,0 +1,321 @@ +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); +atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); +atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); +comm_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +comm_kokkos.cpp: Kokkos::parallel_for(config,f); +comm_kokkos.cpp: Kokkos::parallel_for(config,f); +domain_kokkos.cpp: Kokkos::parallel_reduce(nlocal,f,result); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,zero_functor); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep); +fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep); +fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { +fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { +fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { +fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { +fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_scan(inum,computeH_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,matvec_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,neigh_functor,m_cap); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(ignum,zero_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse12_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm1_functor,my_norm); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon1_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse32_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm2_functor,my_norm); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon2_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc1_functor,sum); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc2_functor,sum); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,calculateQ_functor); +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { +fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { +kokkos_type.h: Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f); +kokkos_type.h: Kokkos::parallel_for(view.capacity()*sizeof(typename ViewType::value_type)/4, f); +nbin_kokkos.cpp: Kokkos::parallel_for(mbins, f_zero); +nbin_kokkos.cpp: Kokkos::parallel_for(atom->nlocal+atom->nghost, f); +npair_kokkos.cpp: Kokkos::parallel_for(nall, f); +npair_kokkos.cpp: Kokkos::parallel_for(config, f); +npair_kokkos.cpp: Kokkos::parallel_for(nall, f); +npair_kokkos.cpp: Kokkos::parallel_for(config, f); +npair_kokkos.cpp: Kokkos::parallel_for(nall, f); +pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); +pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); +pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); +pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); +pair_reaxc_kokkos.cpp: Kokkos::parallel_reduce(inum,find_bond_functor,numbonds); +pair_reaxc_kokkos.cpp: Kokkos::parallel_scan(nlocal,pack_bond_buffer_functor); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); +pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); +pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); +pppm_kokkos.cpp: Kokkos::parallel_for(config,*this); +verlet_kokkos.cpp: Kokkos::parallel_for(atomKK->k_f.dimension_0(), diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index e848669947..6b2588475f 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -405,7 +405,7 @@ int PairEAMKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMKokkos::unpack_forward_comm_kokkos(int n, int first_in, { first = first_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); } template diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index b0614a934b..a5a45dd2ec 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -540,11 +540,11 @@ void pair_virial_fdotr_compute(PairStyle* fpair) { EV_FLOAT virial; if (fpair->neighbor->includegroup == 0) { int nall = fpair->atom->nlocal + fpair->atom->nghost; - Kokkos::parallel_reduce(nall,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nall),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); } else { - Kokkos::parallel_reduce(fpair->atom->nfirst,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nfirst),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); EV_FLOAT virial_ghost; - Kokkos::parallel_reduce(fpair->atom->nghost,PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); + Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nghost),PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); virial+=virial_ghost; } fpair->vflag_fdotr = 0; diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp index 6be09548da..43559bde07 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.cpp +++ b/src/KOKKOS/pair_reaxc_kokkos.cpp @@ -99,26 +99,26 @@ void PairReaxCKokkos::allocate() k_params_sing = Kokkos::DualView ("PairReaxC::params_sing",n+1); - paramssing = k_params_sing.d_view; + paramssing = k_params_sing.template view(); k_params_twbp = Kokkos::DualView ("PairReaxC::params_twbp",n+1,n+1); - paramstwbp = k_params_twbp.d_view; + paramstwbp = k_params_twbp.template view(); k_params_thbp = Kokkos::DualView ("PairReaxC::params_thbp",n+1,n+1,n+1); - paramsthbp = k_params_thbp.d_view; + paramsthbp = k_params_thbp.template view(); k_params_fbp = Kokkos::DualView ("PairReaxC::params_fbp",n+1,n+1,n+1,n+1); - paramsfbp = k_params_fbp.d_view; + paramsfbp = k_params_fbp.template view(); k_params_hbp = Kokkos::DualView ("PairReaxC::params_hbp",n+1,n+1,n+1); - paramshbp = k_params_hbp.d_view; + paramshbp = k_params_hbp.template view(); k_tap = DAT::tdual_ffloat_1d("pair:tap",8); - d_tap = k_tap.d_view; + d_tap = k_tap.template view(); h_tap = k_tap.h_view; } @@ -367,7 +367,7 @@ void PairReaxCKokkos::init_md() Init_Lookup_Tables(); k_LR = tdual_LR_lookup_table_kk_2d("lookup:LR",ntypes+1,ntypes+1); - d_LR = k_LR.d_view; + d_LR = k_LR.template view(); for (int i = 1; i <= ntypes; ++i) { for (int j = i; j <= ntypes; ++j) { @@ -382,19 +382,19 @@ void PairReaxCKokkos::init_md() k_LR.h_view(i,j).m = LR[i][j].m; k_LR.h_view(i,j).c = LR[i][j].c; - tdual_LR_data_1d k_y = tdual_LR_data_1d("lookup:LR[i,j].y",n); - tdual_cubic_spline_coef_1d k_H = tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n); - tdual_cubic_spline_coef_1d k_vdW = tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n); - tdual_cubic_spline_coef_1d k_CEvd = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n); - tdual_cubic_spline_coef_1d k_ele = tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n); - tdual_cubic_spline_coef_1d k_CEclmb = tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n); + typename LR_lookup_table_kk::tdual_LR_data_1d k_y = typename LR_lookup_table_kk::tdual_LR_data_1d("lookup:LR[i,j].y",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_H = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].H",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_vdW = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].vdW",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_CEvd = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEvd",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_ele = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].ele",n); + typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d k_CEclmb = typename LR_lookup_table_kk::tdual_cubic_spline_coef_1d("lookup:LR[i,j].CEclmb",n); - k_LR.h_view(i,j).d_y = k_y.d_view; - k_LR.h_view(i,j).d_H = k_H.d_view; - k_LR.h_view(i,j).d_vdW = k_vdW.d_view; - k_LR.h_view(i,j).d_CEvd = k_CEvd.d_view; - k_LR.h_view(i,j).d_ele = k_ele.d_view; - k_LR.h_view(i,j).d_CEclmb = k_CEclmb.d_view; + k_LR.h_view(i,j).d_y = k_y.template view(); + k_LR.h_view(i,j).d_H = k_H.template view(); + k_LR.h_view(i,j).d_vdW = k_vdW.template view(); + k_LR.h_view(i,j).d_CEvd = k_CEvd.template view(); + k_LR.h_view(i,j).d_ele = k_ele.template view(); + k_LR.h_view(i,j).d_CEclmb = k_CEclmb.template view(); for (int k = 0; k < n; k++) { k_y.h_view(k) = LR[i][j].y[k]; @@ -1213,7 +1213,7 @@ void PairReaxCKokkos::operator()(PairReaxComputeTabulatedLJCoulomb t = d_LR(tmin,tmax); /* Cubic Spline Interpolation */ diff --git a/src/KOKKOS/pair_reaxc_kokkos.h b/src/KOKKOS/pair_reaxc_kokkos.h index 59c4d196d5..95fd7ced38 100644 --- a/src/KOKKOS/pair_reaxc_kokkos.h +++ b/src/KOKKOS/pair_reaxc_kokkos.h @@ -39,14 +39,15 @@ PairStyle(reax/c/kk/host,PairReaxCKokkos) namespace LAMMPS_NS { -typedef Kokkos::DualView tdual_LR_data_1d; -typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d; - -typedef Kokkos::DualView tdual_cubic_spline_coef_1d; -typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d; - +template struct LR_lookup_table_kk { + typedef Kokkos::DualView tdual_LR_data_1d; + typedef typename tdual_LR_data_1d::t_dev t_LR_data_1d; + + typedef Kokkos::DualView tdual_cubic_spline_coef_1d; + typedef typename tdual_cubic_spline_coef_1d::t_dev t_cubic_spline_coef_1d; + double xmin, xmax; int n; double dx, inv_dx; @@ -397,7 +398,7 @@ class PairReaxCKokkos : public PairReaxC { HAT::t_virial_array h_vatom; DAT::tdual_float_1d k_tap; - DAT::t_float_1d d_tap; + typename AT::t_float_1d d_tap; HAT::t_float_1d h_tap; typename AT::t_float_1d d_bo_rij, d_hb_rsq, d_Deltap, d_Deltap_boc, d_total_bo; @@ -438,7 +439,9 @@ class PairReaxCKokkos : public PairReaxC { int bocnt,hbcnt; - typedef Kokkos::DualView tdual_LR_lookup_table_kk_2d; + typedef LR_lookup_table_kk LR_lookup_table_kk_DT; + + typedef Kokkos::DualView tdual_LR_lookup_table_kk_2d; typedef typename tdual_LR_lookup_table_kk_2d::t_dev t_LR_lookup_table_kk_2d; tdual_LR_lookup_table_kk_2d k_LR; diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 6455239204..7b140b6f81 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -14,6 +14,8 @@ #ifdef INTEGRATE_CLASS IntegrateStyle(verlet/kk,VerletKokkos) +IntegrateStyle(verlet/kk/device,VerletKokkos) +IntegrateStyle(verlet/kk/host,VerletKokkos) #else From 9df61b642e564473b090f89bec12b0bfc2aa300c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 18 Jul 2017 10:44:45 -0600 Subject: [PATCH 309/439] Removing stray file --- src/KOKKOS/out.txt | 321 --------------------------------------------- 1 file changed, 321 deletions(-) delete mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt deleted file mode 100644 index 00908bf69a..0000000000 --- a/src/KOKKOS/out.txt +++ /dev/null @@ -1,321 +0,0 @@ -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_angle_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); -atom_vec_atomic_kokkos.cpp: Kokkos::parallel_for(nrecv/11,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_bond_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); -atom_vec_charge_kokkos.cpp: Kokkos::parallel_for(nrecv/12,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_full_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(n,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nsend,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -atom_vec_molecular_kokkos.cpp: Kokkos::parallel_for(nrecv/elements,f); -comm_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -comm_kokkos.cpp: Kokkos::parallel_for(config,f); -comm_kokkos.cpp: Kokkos::parallel_for(config,f); -domain_kokkos.cpp: Kokkos::parallel_reduce(nlocal,f,result); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -domain_kokkos.cpp: Kokkos::parallel_for(nlocal,f); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,post_functor,s_fsum); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,post_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_for(nlocal,zero_functor); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,scalar_functor,energy_onestep); -fix_langevin_kokkos.cpp: Kokkos::parallel_reduce(nlocal,tally_functor,energy_onestep); -fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { -fix_momentum_kokkos.cpp: Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) { -fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { -fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { -fix_momentum_kokkos.cpp: Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) { -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_nve_kokkos.cpp: Kokkos::parallel_for(nlocal,functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_scan(inum,computeH_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,matvec_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,neigh_functor,m_cap); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(ignum,zero_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse12_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse13_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm1_functor,my_norm); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon1_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse32_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse33_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,norm2_functor,my_norm); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot1_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse22_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,sparse23_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,dot2_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,precon2_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,precon_functor,my_dot); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,vecsum2_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc1_functor,sum); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(inum,vecacc2_functor,sum); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_for(inum,calculateQ_functor); -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { -fix_qeq_reax_kokkos.cpp: Kokkos::parallel_reduce(Kokkos::TeamThreadRange(team, d_firstnbr[i], d_firstnbr[i] + d_numnbrs[i]), [&] (const int &jj, F_FLOAT &doi) { -kokkos_type.h: Kokkos::parallel_for(view.span()*sizeof(typename ViewType::value_type)/4, f); -kokkos_type.h: Kokkos::parallel_for(view.capacity()*sizeof(typename ViewType::value_type)/4, f); -nbin_kokkos.cpp: Kokkos::parallel_for(mbins, f_zero); -nbin_kokkos.cpp: Kokkos::parallel_for(atom->nlocal+atom->nghost, f); -npair_kokkos.cpp: Kokkos::parallel_for(nall, f); -npair_kokkos.cpp: Kokkos::parallel_for(config, f); -npair_kokkos.cpp: Kokkos::parallel_for(nall, f); -npair_kokkos.cpp: Kokkos::parallel_for(config, f); -npair_kokkos.cpp: Kokkos::parallel_for(nall, f); -pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); -pair_eam_kokkos.cpp: Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); -pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); -pair_kokkos.h: if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_kokkos.h: else Kokkos::parallel_for(list->inum,ff); -pair_reaxc_kokkos.cpp: Kokkos::parallel_reduce(inum,find_bond_functor,numbonds); -pair_reaxc_kokkos.cpp: Kokkos::parallel_scan(nlocal,pack_bond_buffer_functor); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,ff,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,ff); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(list->inum,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(list->inum,f); -pair_table_kokkos.cpp: if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev); -pair_table_kokkos.cpp: else Kokkos::parallel_for(nlocal,f); -pppm_kokkos.cpp: Kokkos::parallel_for(config,*this); -verlet_kokkos.cpp: Kokkos::parallel_for(atomKK->k_f.dimension_0(), From 1b34bec81a2cca135b9b483f35800ce72e5f5e97 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 18 Jul 2017 10:59:34 -0600 Subject: [PATCH 310/439] Prefer DeviceType specification over RangePolicy --- src/KOKKOS/pair_kokkos.h | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h index a5a45dd2ec..f0e357270c 100644 --- a/src/KOKKOS/pair_kokkos.h +++ b/src/KOKKOS/pair_kokkos.h @@ -513,6 +513,7 @@ EV_FLOAT pair_compute (PairStyle* fpair, NeighListKokkos struct PairVirialFDotRCompute { + typedef DeviceType device_type; typedef ArrayTypes AT; typedef EV_FLOAT value_type; typename AT::t_x_array_const_um x; @@ -540,11 +541,11 @@ void pair_virial_fdotr_compute(PairStyle* fpair) { EV_FLOAT virial; if (fpair->neighbor->includegroup == 0) { int nall = fpair->atom->nlocal + fpair->atom->nghost; - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nall),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(nall,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); } else { - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nfirst),PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); + Kokkos::parallel_reduce(fpair->atom->nfirst,PairVirialFDotRCompute(fpair->x,fpair->f,0),virial); EV_FLOAT virial_ghost; - Kokkos::parallel_reduce(Kokkos::RangePolicy(0,fpair->atom->nghost),PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); + Kokkos::parallel_reduce(fpair->atom->nghost,PairVirialFDotRCompute(fpair->x,fpair->f,fpair->atom->nlocal),virial_ghost); virial+=virial_ghost; } fpair->vflag_fdotr = 0; From a9eaeb4d95a896e5ccb60b424152913e250d43d6 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 18 Jul 2017 13:47:03 -0600 Subject: [PATCH 311/439] working on GPU build --- cmake/CMakeLists.txt | 29 ++++++++++++++++++++++++++--- lib/gpu/lal_pppm.cu | 5 +++++ 2 files changed, 31 insertions(+), 3 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 17759cbb65..0212e3906d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -421,7 +421,16 @@ endif() if(ENABLE_GPU) find_package(CUDA REQUIRED) + find_program(BIN2C bin2c) + if(NOT BIN2C) + message(FATAL_ERROR "Couldn't find bin2c") + endif() include_directories(${CUDA_TOOLKIT_INCLUDE}) + set(CUDA_BUILD_CUBIN ON) + set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") + set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) + add_definitions(-D_${GPU_PREC}) + add_definitions(-DNV_KERNEL -DUSE_CUDPP -DUCL_CUDADR -DCMAKE_GPU) set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) @@ -432,15 +441,29 @@ if(ENABLE_GPU) RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES) get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) - file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu) cuda_add_library(lammps_gpu ${GPU_LIB_SOURCES}) - + #add_custom_target(cubin_headers) + #file(GLOB_RECURSE GPU_LIB_CUBIN ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cubin) + #file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) + #foreach(CUBIN ${GPU_LIB_CUBIN}) + # get_filename_component(CUBIN_NAME NAME_WE ${CUBIN}) + # message("XXX ${CUBIN_NAME}_cubin.h") + # add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR/gpu/${CUBIN_NAME}_cubin.h + # COMMAND ${BIN2C} -c -n ${CUBIN_NAME} ${CUBIN} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CUBIN_NAME}_cubin.h + # DEPENDS ${CUBIN} + # COMMENT "Generating ${CUBIN_NAME}_cubin.h") + # add_custom_target(${CUBIN_NAME}_cubin DEPENDS ${LAMMPS_LIB_BINARY_DIR/gpu/${CUBIN_NAME}_cubin.h) + # add_dependencies(cubin_headers ${CUBIN_NAME}_cubin) + #endforeach() + #add_dependencies(lammps_gpu cubin_headers) + list(APPEND LAMMPS_LINK_LIBS lammps_gpu) list(APPEND LIB_SOURCES ${GPU_SOURCES}) - include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu) + include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini ${LAMMPS_LIB_BINARY_DIR}/gpu) endif() ###################################################### diff --git a/lib/gpu/lal_pppm.cu b/lib/gpu/lal_pppm.cu index 24636b9a93..fede2180cf 100644 --- a/lib/gpu/lal_pppm.cu +++ b/lib/gpu/lal_pppm.cu @@ -13,6 +13,11 @@ // email : brownw@ornl.gov // ***************************************************************************/ +#ifdef CMAKE_GPU +#define grdtyp float +#define grdtyp4 float4 +#endif + #ifdef NV_KERNEL #include "lal_preprocessor.h" From c3d9786616c62c40d6d03347436855dd67a4e718 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 18 Jul 2017 16:01:35 -0600 Subject: [PATCH 312/439] GPU compiles --- cmake/CMakeLists.txt | 43 ++++++++++++++++++++++++------------------- lib/gpu/lal_pppm.cu | 5 ----- lib/gpu/lal_pppm_d.cu | 6 ++++++ lib/gpu/lal_pppm_f.cu | 6 ++++++ 4 files changed, 36 insertions(+), 24 deletions(-) create mode 100644 lib/gpu/lal_pppm_d.cu create mode 100644 lib/gpu/lal_pppm_f.cu diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0212e3906d..ff92c370d6 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -427,6 +427,7 @@ if(ENABLE_GPU) endif() include_directories(${CUDA_TOOLKIT_INCLUDE}) set(CUDA_BUILD_CUBIN ON) + set(CUDA_GENERATED_OUTPUT_DIR ${LAMMPS_LIB_BINARY_DIR}/gpu) set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) add_definitions(-D_${GPU_PREC}) @@ -442,28 +443,29 @@ if(ENABLE_GPU) get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) - file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp - ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu) - cuda_add_library(lammps_gpu ${GPU_LIB_SOURCES}) - #add_custom_target(cubin_headers) - #file(GLOB_RECURSE GPU_LIB_CUBIN ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cubin) - #file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) - #foreach(CUBIN ${GPU_LIB_CUBIN}) - # get_filename_component(CUBIN_NAME NAME_WE ${CUBIN}) - # message("XXX ${CUBIN_NAME}_cubin.h") - # add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR/gpu/${CUBIN_NAME}_cubin.h - # COMMAND ${BIN2C} -c -n ${CUBIN_NAME} ${CUBIN} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CUBIN_NAME}_cubin.h - # DEPENDS ${CUBIN} - # COMMENT "Generating ${CUBIN_NAME}_cubin.h") - # add_custom_target(${CUBIN_NAME}_cubin DEPENDS ${LAMMPS_LIB_BINARY_DIR/gpu/${CUBIN_NAME}_cubin.h) - # add_dependencies(cubin_headers ${CUBIN_NAME}_cubin) - #endforeach() - #add_dependencies(lammps_gpu cubin_headers) - + file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) + file(GLOB_RECURSE GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu) + file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) + list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) + cuda_add_library(lammps_gpu ${GPU_LIB_CU}) + file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) + add_custom_target(cubin_headers) + foreach(CU ${GPU_LIB_CU}) + get_filename_component(CU_NAME ${CU} NAME_WE) + set(CU_OBJ ${CUDA_GENERATED_OUTPUT_DIR}/lammps_gpu_generated_${CU_NAME}.cu.o.cubin.txt) + string(REGEX REPLACE "^lal_" "" CU_HEADER "${CU_NAME}") + add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h + COMMAND ${BIN2C} -c -n ${CU_HEADER} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h + DEPENDS ${CU_OBJ} + COMMENT "Generating ${CU_HEADER}_cubin.h") + add_custom_target(${CU_HEADER}_cubin DEPENDS ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h) + add_dependencies(cubin_headers ${CU_HEADER}_cubin) + endforeach() list(APPEND LAMMPS_LINK_LIBS lammps_gpu) - list(APPEND LIB_SOURCES ${GPU_SOURCES}) + list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES}) include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini ${LAMMPS_LIB_BINARY_DIR}/gpu) + set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu") endif() ###################################################### @@ -479,6 +481,9 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) add_library(lammps ${LIB_SOURCES}) +if(ENABLE_GPU) + add_dependencies(lammps cubin_headers) +endif() target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) diff --git a/lib/gpu/lal_pppm.cu b/lib/gpu/lal_pppm.cu index fede2180cf..24636b9a93 100644 --- a/lib/gpu/lal_pppm.cu +++ b/lib/gpu/lal_pppm.cu @@ -13,11 +13,6 @@ // email : brownw@ornl.gov // ***************************************************************************/ -#ifdef CMAKE_GPU -#define grdtyp float -#define grdtyp4 float4 -#endif - #ifdef NV_KERNEL #include "lal_preprocessor.h" diff --git a/lib/gpu/lal_pppm_d.cu b/lib/gpu/lal_pppm_d.cu new file mode 100644 index 0000000000..e00ad50496 --- /dev/null +++ b/lib/gpu/lal_pppm_d.cu @@ -0,0 +1,6 @@ +#ifdef CMAKE_GPU +#define grdtyp double +#define grdtyp4 double4 +#endif + +#include "lal_pppm.cu" diff --git a/lib/gpu/lal_pppm_f.cu b/lib/gpu/lal_pppm_f.cu new file mode 100644 index 0000000000..8c8ca88167 --- /dev/null +++ b/lib/gpu/lal_pppm_f.cu @@ -0,0 +1,6 @@ +#ifdef CMAKE_GPU +#define grdtyp float +#define grdtyp4 float4 +#endif + +#include "lal_pppm.cu" From 4d65c327f54a02d0f1a90de792609baae47fa456 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 18 Jul 2017 16:06:29 -0600 Subject: [PATCH 313/439] added minimal README --- cmake/README | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 cmake/README diff --git a/cmake/README b/cmake/README new file mode 100644 index 0000000000..cc67cceb52 --- /dev/null +++ b/cmake/README @@ -0,0 +1,19 @@ +cmake-buildsystem +----------------- + +To use the cmake build system instead of the make-driven one, do: +``` +cmake /path/to/lammps/source/cmake +``` +(please note the cmake directory as the very end) + +To enable package, e.g. GPU do +``` +cmake /path/to/lammps/source/cmake -DENABLE_GPU=ON +``` + +cmake has many many options, do get an overview use the curses-based cmake interface, ccmake: +``` +ccmake /path/to/lammps/source/cmake +``` +(Don't forget to press "g" for generate once you are done with configuring) From 864fd9cd8788af46e1e055fa4786a074c1e7d6e6 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 18 Jul 2017 18:20:23 -0600 Subject: [PATCH 314/439] remove cubin_headers hack --- cmake/CMakeLists.txt | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index ff92c370d6..224de45a09 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -449,7 +449,6 @@ if(ENABLE_GPU) list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) cuda_add_library(lammps_gpu ${GPU_LIB_CU}) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) - add_custom_target(cubin_headers) foreach(CU ${GPU_LIB_CU}) get_filename_component(CU_NAME ${CU} NAME_WE) set(CU_OBJ ${CUDA_GENERATED_OUTPUT_DIR}/lammps_gpu_generated_${CU_NAME}.cu.o.cubin.txt) @@ -458,8 +457,7 @@ if(ENABLE_GPU) COMMAND ${BIN2C} -c -n ${CU_HEADER} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h DEPENDS ${CU_OBJ} COMMENT "Generating ${CU_HEADER}_cubin.h") - add_custom_target(${CU_HEADER}_cubin DEPENDS ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h) - add_dependencies(cubin_headers ${CU_HEADER}_cubin) + list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h) endforeach() list(APPEND LAMMPS_LINK_LIBS lammps_gpu) list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES}) @@ -481,9 +479,6 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) add_library(lammps ${LIB_SOURCES}) -if(ENABLE_GPU) - add_dependencies(lammps cubin_headers) -endif() target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) From e6f5f77edfacadfd4c4f55c167533279a3f0c6af Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 18 Jul 2017 18:38:36 -0600 Subject: [PATCH 315/439] GPU: clean up --- cmake/CMakeLists.txt | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 224de45a09..c5c8326080 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -447,23 +447,22 @@ if(ENABLE_GPU) file(GLOB_RECURSE GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu) file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) - cuda_add_library(lammps_gpu ${GPU_LIB_CU}) + add_custom_target(gpu_objs) + cuda_wrap_srcs(gpu_objs OBJ GPU_OBJS ${GPU_LIB_CU}) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) - foreach(CU ${GPU_LIB_CU}) - get_filename_component(CU_NAME ${CU} NAME_WE) - set(CU_OBJ ${CUDA_GENERATED_OUTPUT_DIR}/lammps_gpu_generated_${CU_NAME}.cu.o.cubin.txt) - string(REGEX REPLACE "^lal_" "" CU_HEADER "${CU_NAME}") - add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h - COMMAND ${BIN2C} -c -n ${CU_HEADER} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h + foreach(CU_OBJ ${GPU_OBJS}) + get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) + string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") + add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h + COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ}.cubin.txt > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h DEPENDS ${CU_OBJ} - COMMENT "Generating ${CU_HEADER}_cubin.h") - list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_HEADER}_cubin.h) + COMMENT "Generating ${CU_NAME}_cubin.h") + list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) endforeach() - list(APPEND LAMMPS_LINK_LIBS lammps_gpu) - list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES}) + list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_OBJS}) include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini ${LAMMPS_LIB_BINARY_DIR}/gpu) - set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu") + set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") endif() ###################################################### From acbc60319f6eb3ad15007ed568b876f1b8575785 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 18 Jul 2017 18:43:51 -0600 Subject: [PATCH 316/439] GPU: clean up part 2 --- cmake/CMakeLists.txt | 5 ++--- {lib => cmake}/gpu/lal_pppm_d.cu | 2 -- {lib => cmake}/gpu/lal_pppm_f.cu | 2 -- 3 files changed, 2 insertions(+), 7 deletions(-) rename {lib => cmake}/gpu/lal_pppm_d.cu (74%) rename {lib => cmake}/gpu/lal_pppm_f.cu (73%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c5c8326080..99208ff65b 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -427,11 +427,10 @@ if(ENABLE_GPU) endif() include_directories(${CUDA_TOOLKIT_INCLUDE}) set(CUDA_BUILD_CUBIN ON) - set(CUDA_GENERATED_OUTPUT_DIR ${LAMMPS_LIB_BINARY_DIR}/gpu) set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) add_definitions(-D_${GPU_PREC}) - add_definitions(-DNV_KERNEL -DUSE_CUDPP -DUCL_CUDADR -DCMAKE_GPU) + add_definitions(-DNV_KERNEL -DUSE_CUDPP -DUCL_CUDADR) set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) @@ -444,7 +443,7 @@ if(ENABLE_GPU) get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) - file(GLOB_RECURSE GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu) + file(GLOB_RECURSE GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu) file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) add_custom_target(gpu_objs) diff --git a/lib/gpu/lal_pppm_d.cu b/cmake/gpu/lal_pppm_d.cu similarity index 74% rename from lib/gpu/lal_pppm_d.cu rename to cmake/gpu/lal_pppm_d.cu index e00ad50496..a49a535013 100644 --- a/lib/gpu/lal_pppm_d.cu +++ b/cmake/gpu/lal_pppm_d.cu @@ -1,6 +1,4 @@ -#ifdef CMAKE_GPU #define grdtyp double #define grdtyp4 double4 -#endif #include "lal_pppm.cu" diff --git a/lib/gpu/lal_pppm_f.cu b/cmake/gpu/lal_pppm_f.cu similarity index 73% rename from lib/gpu/lal_pppm_f.cu rename to cmake/gpu/lal_pppm_f.cu index 8c8ca88167..e7f5116fa0 100644 --- a/lib/gpu/lal_pppm_f.cu +++ b/cmake/gpu/lal_pppm_f.cu @@ -1,6 +1,4 @@ -#ifdef CMAKE_GPU #define grdtyp float #define grdtyp4 float4 -#endif #include "lal_pppm.cu" From e2ad4fa74579c8432bb0a286385f329421c7bb2a Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 18 Jul 2017 19:29:40 -0600 Subject: [PATCH 317/439] GPU: cubin not needed --- cmake/CMakeLists.txt | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 99208ff65b..5764700ebd 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -426,7 +426,6 @@ if(ENABLE_GPU) message(FATAL_ERROR "Couldn't find bin2c") endif() include_directories(${CUDA_TOOLKIT_INCLUDE}) - set(CUDA_BUILD_CUBIN ON) set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) add_definitions(-D_${GPU_PREC}) @@ -453,7 +452,7 @@ if(ENABLE_GPU) get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h - COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ}.cubin.txt > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h + COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h DEPENDS ${CU_OBJ} COMMENT "Generating ${CU_NAME}_cubin.h") list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) From 2961ba7ebb0d27accaf9b33957597e592bb56f9e Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 19 Jul 2017 10:35:48 -0600 Subject: [PATCH 318/439] added MKL support --- cmake/CMakeLists.txt | 9 ++++++++- cmake/Modules/FindMKL.cmake | 22 ++++++++++++++++++++++ 2 files changed, 30 insertions(+), 1 deletion(-) create mode 100644 cmake/Modules/FindMKL.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 5764700ebd..9d8b93e12d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -117,14 +117,21 @@ endif() if(ENABLE_KSPACE) find_package(FFTW3) + find_package(MKL) if(FFTW3_FOUND) add_definitions(-DFFT_FFTW3) include_directories(${FFTW3_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES}) + elseif(MKL_FOUND) + add_definitions(-DFFT_MKL) + include_directories(${MKL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) endif() set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) - add_definitions(-D${PACK_OPTIMIZATION}) + if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") + add_definitions(-D${PACK_OPTIMIZATION}) + endif() endif() if(ENABLE_MISC) diff --git a/cmake/Modules/FindMKL.cmake b/cmake/Modules/FindMKL.cmake new file mode 100644 index 0000000000..4246062103 --- /dev/null +++ b/cmake/Modules/FindMKL.cmake @@ -0,0 +1,22 @@ +# - Find mkl +# Find the native MKL headers and libraries. +# +# MKL_INCLUDE_DIRS - where to find mkl.h, etc. +# MKL_LIBRARIES - List of libraries when using mkl. +# MKL_FOUND - True if mkl found. +# + +find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS $ENV{MKLROOT}/include) + +find_library(MKL_LIBRARY NAMES mkl_rt HINTS $ENV{MKLROOT}/lib $ENV{MKLROOT}/lib/intel64) + +set(MKL_LIBRARIES ${MKL_LIBRARY}) +set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR) + +mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY ) From c95db97b83c3e7d6aa72ef2298d901903b3ce562 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 19 Jul 2017 15:15:24 -0600 Subject: [PATCH 319/439] fix PYTHON install --- cmake/CMakeLists.txt | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 9d8b93e12d..7b9d9f14f9 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -168,10 +168,18 @@ if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP) endif() if(ENABLE_PYTHON) + find_package(PythonInterp REQUIRED) find_package(PythonLibs REQUIRED) add_definitions(-DLMP_PYTHON) include_directories(${PYTHON_INCLUDE_DIR}) list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) + execute_process(COMMAND ${PYTHON_EXECUTABLE} + -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" + OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) + install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) + if(NOT BUILD_SHARED_LIBS) + message(FATAL_ERROR "Python package need lammps to be build shared, -DBUILD_SHARED_LIBS=ON") + endif() endif() find_package(JPEG) From a99e3ef4f0e839cd7b6f21f5d1df6b55344e5849 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 19 Jul 2017 15:15:49 -0600 Subject: [PATCH 320/439] cmake: fix typo and pkg info --- cmake/CMakeLists.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7b9d9f14f9..af2740eba1 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -497,8 +497,8 @@ set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) if(INSTALL_LIB) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) -elseif(NOT BUILD_SHARED_LIBS) - message(FATAL_ERROR "Shared library has to install, use -DBUILD_SHARED_LIBS=OFF to install lammps with a a library") +elseif(BUILD_SHARED_LIBS) + message(FATAL_ERROR "Shared library has to be installed, use -DBUILD_SHARED_LIBS=ON to install lammps with a library") endif() add_executable(lmp ${LMP_SOURCES}) @@ -506,7 +506,7 @@ target_link_libraries(lmp lammps) install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) -foreach(PKG ${PACKAGES} ${ACCEL_PACKAGES}) +foreach(PKG ${PACKAGES} ${USER-PACKAGES} ${ACCEL_PACKAGES}) if(ENABLE_${PKG}) message(STATUS "Building package: ${PKG}") endif() From babba1870efe58f9dbdf3118d44fc51557669965 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 19 Jul 2017 15:33:02 -0600 Subject: [PATCH 321/439] added FFTW2 support --- cmake/CMakeLists.txt | 20 +++++++++----------- cmake/Modules/FindFFTW2.cmake | 22 ++++++++++++++++++++++ 2 files changed, 31 insertions(+), 11 deletions(-) create mode 100644 cmake/Modules/FindFFTW2.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index af2740eba1..7b6b2112da 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -116,17 +116,15 @@ if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL) endif() if(ENABLE_KSPACE) - find_package(FFTW3) - find_package(MKL) - if(FFTW3_FOUND) - add_definitions(-DFFT_FFTW3) - include_directories(${FFTW3_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${FFTW3_LIBRARIES}) - elseif(MKL_FOUND) - add_definitions(-DFFT_MKL) - include_directories(${MKL_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) - endif() + foreach(FFT FFTW3 MKL FFTW2) + find_package(${FFT}) + if(${FFT}_FOUND) + add_definitions(-DFFT_${FFT}) + include_directories(${${FFT}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + break() + endif() + endforeach() set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") diff --git a/cmake/Modules/FindFFTW2.cmake b/cmake/Modules/FindFFTW2.cmake new file mode 100644 index 0000000000..c77e6cf8e9 --- /dev/null +++ b/cmake/Modules/FindFFTW2.cmake @@ -0,0 +1,22 @@ +# - Find fftw2 +# Find the native FFTW2 headers and libraries. +# +# FFTW2_INCLUDE_DIRS - where to find fftw2.h, etc. +# FFTW2_LIBRARIES - List of libraries when using fftw2. +# FFTW2_FOUND - True if fftw2 found. +# + +find_path(FFTW2_INCLUDE_DIR fftw.h) + +find_library(FFTW2_LIBRARY NAMES fftw) + +set(FFTW2_LIBRARIES ${FFTW2_LIBRARY}) +set(FFTW2_INCLUDE_DIRS ${FFTW2_INCLUDE_DIR}) + +include(FindPackageHandleStandardArgs) +# handle the QUIETLY and REQUIRED arguments and set FFTW2_FOUND to TRUE +# if all listed variables are TRUE + +find_package_handle_standard_args(FFTW2 DEFAULT_MSG FFTW2_LIBRARY FFTW2_INCLUDE_DIR) + +mark_as_advanced(FFTW2_INCLUDE_DIR FFTW2_LIBRARY ) From 01bcb79bdc0c6043fc1c4f537884e5c8f5913463 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 19 Jul 2017 18:34:07 -0600 Subject: [PATCH 322/439] cmake: clean up and updated comments --- cmake/CMakeLists.txt | 201 ++++++++++++++++++++++--------------------- 1 file changed, 103 insertions(+), 98 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7b6b2112da..262857de16 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -1,3 +1,7 @@ +######################################## +# CMake build system +# This file is part of LAMMPS +# Created by Christoph Junghans and Richard Berger cmake_minimum_required(VERSION 3.1) project(lammps) @@ -6,6 +10,7 @@ set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) +#To not conflict with old Makefile build system, we build everything here file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) @@ -32,7 +37,6 @@ enable_language(CXX) # compiler tests # these need ot be done early (before further tests). ##################################################################### - include(CheckCCompilerFlag) ######################################################################## @@ -98,6 +102,9 @@ pkg_depends(USER-LB MPI) pkg_depends(USER-MISC MANYBODY) pkg_depends(USER-PHONON KSPACE) +###################################################### +# packages with special compiler needs or external libs +###################################################### if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM) enable_language(Fortran) endif() @@ -139,21 +146,6 @@ if(ENABLE_MISC) endif() endif() -if(ENABLE_KOKKOS) - set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) - set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) - add_definitions(-DLMP_KOKKOS) - add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - - # TODO there probably is a better way - set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src - ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src - ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src - ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - include_directories(${Kokkos_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS kokkos) -endif() - if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP) find_package(LAPACK) if(LAPACK_FOUND) @@ -209,7 +201,6 @@ if(ENABLE_VORONOI) find_package(VORO REQUIRED) #some distros include_directories(${VORO_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) - #TODO download and build voro++ endif() if(ENABLE_USER-MOLFILE) @@ -239,65 +230,6 @@ if(ENABLE_USER-QMMM) list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() -######################################################################## -# Basic system tests (standard libraries, headers, functions, types) # -######################################################################## -include(CheckIncludeFile) -foreach(HEADER math.h) - check_include_file(${HEADER} FOUND_${HEADER}) - if(NOT FOUND_${HEADER}) - message(FATAL_ERROR "Could not find needed header - ${HEADER}") - endif(NOT FOUND_${HEADER}) -endforeach(HEADER) - -set(MATH_LIBRARIES "m" CACHE STRING "math library") -mark_as_advanced( MATH_LIBRARIES ) -include(CheckLibraryExists) -foreach(FUNC sin cos) - check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) - if(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) - message(FATAL_ERROR "Could not find needed math function - ${FUNC}") - endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) -endforeach(FUNC) -list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) - -###################################### -# Include the following subdirectory # -###################################### - -#Do NOT go into src to not conflict with old Makefile build system -#add_subdirectory(src) - -include(StyleHeaderUtils) -RegisterStyles(${LAMMPS_SOURCE_DIR}) - -# packages which include entire content when enabled - -foreach(PKG ${PACKAGES} ${USER-PACKAGES}) - if(ENABLE_${PKG}) - set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) - - # detects styles in package and adds them to global list - RegisterStyles(${${PKG}_SOURCES_DIR}) - - file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) - list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) - include_directories(${${PKG}_SOURCES_DIR}) - endif() -endforeach() - -foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD - USER-MOLFILE USER-QMMM) - if(ENABLE_${SIMPLE_LIB}) - string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") - string(TOLOWER "${SIMPLE_LIB}" INC_DIR) - file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F - ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) - list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES}) - include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}) - endif() -endforeach() - if(ENABLE_USER-AWPMD) include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) @@ -348,11 +280,69 @@ if(ENABLE_MSCG) list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES}) endif() +######################################################################## +# Basic system tests (standard libraries, headers, functions, types) # +######################################################################## +include(CheckIncludeFile) +foreach(HEADER math.h) + check_include_file(${HEADER} FOUND_${HEADER}) + if(NOT FOUND_${HEADER}) + message(FATAL_ERROR "Could not find needed header - ${HEADER}") + endif(NOT FOUND_${HEADER}) +endforeach(HEADER) + +set(MATH_LIBRARIES "m" CACHE STRING "math library") +mark_as_advanced( MATH_LIBRARIES ) +include(CheckLibraryExists) +foreach(FUNC sin cos) + check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) + if(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) + message(FATAL_ERROR "Could not find needed math function - ${FUNC}") + endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) +endforeach(FUNC) +list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) + +###################################### +# Generate Basic Style files +###################################### +include(StyleHeaderUtils) +RegisterStyles(${LAMMPS_SOURCE_DIR}) + +############################################## +# add sources of enabled packages +############################################ +foreach(PKG ${PACKAGES} ${USER-PACKAGES}) + if(ENABLE_${PKG}) + set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) + + # detects styles in package and adds them to global list + RegisterStyles(${${PKG}_SOURCES_DIR}) + + file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) + list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) + include_directories(${${PKG}_SOURCES_DIR}) + endif() +endforeach() + +############################################## +# add lib sources of (simple) enabled packages +############################################ +foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD + USER-MOLFILE USER-QMMM) + if(ENABLE_${SIMPLE_LIB}) + string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") + string(TOLOWER "${SIMPLE_LIB}" INC_DIR) + file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F + ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) + list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES}) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}) + endif() +endforeach() + ###################################################################### # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### - if(ENABLE_USER-OMP) set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp @@ -371,27 +361,39 @@ if(ENABLE_USER-OMP) endif() if(ENABLE_KOKKOS) - set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) - set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) - set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) + set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) + add_definitions(-DLMP_KOKKOS) + add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - # detects styles which have KOKKOS version - RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) + set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src + ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + include_directories(${Kokkos_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS kokkos) - get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) + set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") - list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) - include_directories(${KOKKOS_PKG_SOURCES_DIR}) + # detects styles which have KOKKOS version + RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) + + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + + list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) + include_directories(${KOKKOS_PKG_SOURCES_DIR}) endif() if(ENABLE_OPT) @@ -487,11 +489,12 @@ GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) include_directories(${LAMMPS_SOURCE_DIR}) include_directories(${LAMMPS_STYLE_HEADERS_DIR}) - +########################################### +# Actually add executable and lib to build +############################################ add_library(lammps ${LIB_SOURCES}) target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) - if(INSTALL_LIB) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) @@ -501,9 +504,11 @@ endif() add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) - install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) +################################## +# Print package summary +################################## foreach(PKG ${PACKAGES} ${USER-PACKAGES} ${ACCEL_PACKAGES}) if(ENABLE_${PKG}) message(STATUS "Building package: ${PKG}") From 488609a5fdfabbf97e206277b81aa15660671f0b Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 19 Jul 2017 18:54:15 -0600 Subject: [PATCH 323/439] make FFT a selective option --- cmake/CMakeLists.txt | 17 ++++++++--------- 1 file changed, 8 insertions(+), 9 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 262857de16..e8afb6fb56 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -123,15 +123,14 @@ if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL) endif() if(ENABLE_KSPACE) - foreach(FFT FFTW3 MKL FFTW2) - find_package(${FFT}) - if(${FFT}_FOUND) - add_definitions(-DFFT_${FFT}) - include_directories(${${FFT}_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) - break() - endif() - endforeach() + set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package") + set_property(CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2) + if(NOT FFT STREQUAL "KISSFFT") + find_package(${FFT} REQUIRED) + add_definitions(-DFFT_${FFT}) + include_directories(${${FFT}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) + endif() set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") From f037f89f5f4de24f760b608778bb232c8312dc66 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 20 Jul 2017 14:12:17 -0600 Subject: [PATCH 324/439] fix GPU + BUILD_SHARED_LIBS X-Thanks: Robert Maynard --- cmake/CMakeLists.txt | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e8afb6fb56..bbf6048460 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -439,11 +439,12 @@ if(ENABLE_GPU) if(NOT BIN2C) message(FATAL_ERROR "Couldn't find bin2c") endif() - include_directories(${CUDA_TOOLKIT_INCLUDE}) + include_directories(${CUDA_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) add_definitions(-D_${GPU_PREC}) - add_definitions(-DNV_KERNEL -DUSE_CUDPP -DUCL_CUDADR) + add_definitions(-DNV_KERNEL -DUCL_CUDADR) set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) @@ -455,12 +456,13 @@ if(ENABLE_GPU) get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) - file(GLOB_RECURSE GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) - file(GLOB_RECURSE GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu) + file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) + file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu) file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) - add_custom_target(gpu_objs) - cuda_wrap_srcs(gpu_objs OBJ GPU_OBJS ${GPU_LIB_CU}) + include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini ${LAMMPS_LIB_BINARY_DIR}/gpu) + cuda_compile(GPU_OBJS ${GPU_LIB_CU} OPTIONS $<$:-Xcompiler=-fPIC>) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) foreach(CU_OBJ ${GPU_OBJS}) get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) @@ -470,10 +472,12 @@ if(ENABLE_GPU) DEPENDS ${CU_OBJ} COMMENT "Generating ${CU_NAME}_cubin.h") list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) + if(${CU_NAME} STREQUAL "pppm_d") #pppm_d doesn't get linked into the lib + set(CU_FORBIDDEN_OBJ "${CU_OBJ}") + endif() endforeach() + list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}") list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_OBJS}) - include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini ${LAMMPS_LIB_BINARY_DIR}/gpu) set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") endif() From 1749d643c7205ec05655818d2d5b2295bd37b171 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 20 Jul 2017 14:30:52 -0600 Subject: [PATCH 325/439] GPU: bring back CUDPP_OPT --- cmake/CMakeLists.txt | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index bbf6048460..4304a8078f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -445,6 +445,7 @@ if(ENABLE_GPU) set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) add_definitions(-D_${GPU_PREC}) add_definitions(-DNV_KERNEL -DUCL_CUDADR) + option(CUDPP_OPT "Enable CUDPP_OPT" ON) set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) @@ -460,9 +461,14 @@ if(ENABLE_GPU) file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu) file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) - include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini ${LAMMPS_LIB_BINARY_DIR}/gpu) - cuda_compile(GPU_OBJS ${GPU_LIB_CU} OPTIONS $<$:-Xcompiler=-fPIC>) + include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu) + if(CUDPP_OPT) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) + add_definitions(-DCUDPP_OPT) + file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp) + file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu) + endif() + cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS $<$:-Xcompiler=-fPIC>) file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) foreach(CU_OBJ ${GPU_OBJS}) get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) @@ -477,7 +483,7 @@ if(ENABLE_GPU) endif() endforeach() list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}") - list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_OBJS}) + list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") endif() From 427ca88dd44dc7638de9f9131e120c85a298942e Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 20 Jul 2017 15:02:41 -0600 Subject: [PATCH 326/439] cmake: error for POEMS + BODY package --- cmake/CMakeLists.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 4304a8078f..8f375e91bb 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -102,6 +102,10 @@ pkg_depends(USER-LB MPI) pkg_depends(USER-MISC MANYBODY) pkg_depends(USER-PHONON KSPACE) +if(ENABLE_BODY AND ENABLE_POEMS) + message(FATAL_ERROR "BODY and POEMS cannot be enabled at the same time") +endif() + ###################################################### # packages with special compiler needs or external libs ###################################################### From c88d1e5510a1999d64604d97df406cf212f14d24 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 20 Jul 2017 15:15:29 -0600 Subject: [PATCH 327/439] make ENABLE_ALL work out of the box --- cmake/CMakeLists.txt | 17 +++++++++-------- 1 file changed, 9 insertions(+), 8 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8f375e91bb..c9e973e212 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -71,20 +71,21 @@ add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) -option(ENABLE_ALL "Build all packages" OFF) -set(PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KIM KSPACE MANYBODY MC MEAM MISC MOLECULE MSCG MPIIO PERI POEMS PYTHON QEQ - REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) -set(USER-PACKAGES USER-ATC USER-AWPMD USER-CGDNA +option(ENABLE_ALL "Build all default packages" OFF) +set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR + KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ + REAX REPLICA RIGID SHOCK SNAP SRD) +set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS + USER-ATC USER-AWPMD USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) -foreach(PKG ${PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) endforeach() -foreach(PKG ${ACCEL_PACKAGES} ${USER-PACKAGES}) +foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) option(ENABLE_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -522,7 +523,7 @@ install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) ################################## # Print package summary ################################## -foreach(PKG ${PACKAGES} ${USER-PACKAGES} ${ACCEL_PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES}) if(ENABLE_${PKG}) message(STATUS "Building package: ${PKG}") endif() From e8e9ea839207e9de447754c843db402b86969092 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 20 Jul 2017 16:14:02 -0600 Subject: [PATCH 328/439] added one trivial test --- cmake/CMakeLists.txt | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index c9e973e212..4a2a8773ec 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -71,6 +71,11 @@ add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) +option(ENABLE_TESTING "Enable testing" OFF) +if(ENABLE_TESTING) + enable_testing() +endif(ENABLE_TESTING) + option(ENABLE_ALL "Build all default packages" OFF) set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ @@ -519,6 +524,9 @@ endif() add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) +if(ENABLE_TESTING) + add_test(ShowHelp lmp -help) +endif() ################################## # Print package summary From 3d1d0c58c7322aca3ab8019dfc176875868a9743 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Fri, 21 Jul 2017 12:08:04 -0500 Subject: [PATCH 329/439] Cleaned up 3-body gpu styles, and fixed a bug for tersoff/zbl/gpu. There is a unresolved bug for neigh no with tpa > 1 with BaseThree, enforce tpa = 1 for neigh no in BaseThree for now. --- lib/gpu/lal_base_three.cpp | 41 ++++++++++++++----------------------- lib/gpu/lal_base_three.h | 2 +- lib/gpu/lal_tersoff_mod.cu | 2 +- lib/gpu/lal_tersoff_zbl.cpp | 2 +- lib/gpu/lal_tersoff_zbl.cu | 2 +- 5 files changed, 19 insertions(+), 30 deletions(-) diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 4e8a95937c..5f3c57337e 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -20,7 +20,7 @@ using namespace LAMMPS_AL; extern Device global_device; template -BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0), _short_nbor(false) { +BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) { device=&global_device; ans=new Answer(); nbor=new Neighbor(); @@ -73,6 +73,7 @@ int BaseThreeT::init_three(const int nlocal, const int nall, if (_threads_per_atom>1 && gpu_nbor==0) { // neigh no and tpa > 1 nbor->packing(true); _nbor_data=&(nbor->dev_packed); + _threads_per_atom = 1; // enforce tpa = 1 for now } else // neigh yes or tpa == 1 _nbor_data=&(nbor->dev_nbor); if (_threads_per_atom*_threads_per_atom>device->warp_size()) @@ -113,14 +114,10 @@ int BaseThreeT::init_three(const int nlocal, const int nall, _max_an_bytes+=ans2->gpu_bytes(); #endif - // if short neighbor list is supported - if (short_nbor) { - _short_nbor = true; - int ef_nall=nall; - if (ef_nall==0) - ef_nall=2000; - dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE); - } + int ef_nall=nall; + if (ef_nall==0) + ef_nall=2000; + dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE); return 0; } @@ -269,14 +266,10 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall, hd_balancer.start_timer(); atom->add_x_data(host_x,host_type); - // if short neighbor list is supported - if (_short_nbor) { - - // re-allocate dev_short_nbor if necessary - if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - dev_short_nbor.resize((2+_max_nbors)*_nmax); - } + // re-allocate dev_short_nbor if necessary + if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + dev_short_nbor.resize((2+_max_nbors)*_nmax); } // _ainum to be used in loop() for short neighbor list build @@ -342,14 +335,10 @@ int ** BaseThreeT::compute(const int ago, const int inum_full, *ilist=nbor->host_ilist.begin(); *jnum=nbor->host_acc.begin(); - // if short neighbor list is supported - if (_short_nbor) { - - // re-allocate dev_short_nbor if necessary - if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { - int _nmax=static_cast(static_cast(nall)*1.10); - dev_short_nbor.resize((2+_max_nbors)*_nmax); - } + // re-allocate dev_short_nbor if necessary + if (nall*(2+_max_nbors) > dev_short_nbor.cols()) { + int _nmax=static_cast(static_cast(nall)*1.10); + dev_short_nbor.resize((2+_max_nbors)*_nmax); } // _ainum to be used in loop() for short neighbor list build @@ -394,7 +383,7 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, k_three_end.set_function(*pair_program,three_end); k_three_end_vatom.set_function(*pair_program,vatom_name.c_str()); k_pair.set_function(*pair_program,two); - if (short_nbor) k_short_nbor.set_function(*pair_program,short_nbor); + k_short_nbor.set_function(*pair_program,short_nbor); pos_tex.get_texture(*pair_program,"pos_tex"); #ifdef THREE_CONCURRENT diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h index fde1936b25..f5f36863c4 100644 --- a/lib/gpu/lal_base_three.h +++ b/lib/gpu/lal_base_three.h @@ -199,7 +199,7 @@ class BaseThree { UCL_Texture pos_tex; protected: - bool _compiled,_short_nbor; + bool _compiled; int _block_pair, _block_size, _threads_per_atom, _end_command_queue; int _gpu_nbor; double _max_bytes, _max_an_bytes; diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index 555485a1b2..257d3972ed 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -690,7 +690,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, const __global int * dev_nbor, const __global int * dev_packed, const __global int * dev_acc, - const __global int * dev_short_nbor, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index 827613067c..341f663030 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -293,7 +293,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { (BX/(JTHREADS*KTHREADS)))); this->k_zeta.set_size(GX,BX); - this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq, + this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq, &map, &elem2param, &_nelements, &_nparams, &_zetaij, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->dev_short_nbor, diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 89ae72df8a..89317b990c 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -702,7 +702,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, const __global int * dev_nbor, const __global int * dev_packed, const __global int * dev_acc, - const __global int * dev_short_nbor, + const __global int * dev_short_nbor, __global acctyp4 *restrict ans, __global acctyp *restrict engv, const int eflag, const int vflag, From c010edc4fdc34ec1e4f527afbff1e6eb8d5f2293 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 21 Jul 2017 11:38:02 -0600 Subject: [PATCH 330/439] cmake: fixed two typos --- cmake/CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 4a2a8773ec..ebf452d183 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -142,7 +142,7 @@ if(ENABLE_KSPACE) list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) endif() set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") - set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) + set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") add_definitions(-D${PACK_OPTIMIZATION}) endif() @@ -320,7 +320,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) ############################################## # add sources of enabled packages ############################################ -foreach(PKG ${PACKAGES} ${USER-PACKAGES}) +foreach(PKG ${PACKAGES} ${OTHER-PACKAGES}) if(ENABLE_${PKG}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) From 74deeeca5855742fd2aa8274b4203c45be12086d Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 21 Jul 2017 11:50:13 -0600 Subject: [PATCH 331/439] cmake: fixed another typo --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index ebf452d183..228a9e36e3 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -320,7 +320,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) ############################################## # add sources of enabled packages ############################################ -foreach(PKG ${PACKAGES} ${OTHER-PACKAGES}) +foreach(PKG ${PACKAGES} ${OTHER_PACKAGES}) if(ENABLE_${PKG}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) From 8ed881947ff91ef1e87f0fa8a7abb04f50a1dc78 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 21 Jul 2017 14:28:13 -0600 Subject: [PATCH 332/439] Fix execution space in manybody potentials --- src/KOKKOS/pair_sw_kokkos.cpp | 6 +++--- src/KOKKOS/pair_sw_kokkos.h | 12 ++++++------ src/KOKKOS/pair_tersoff_kokkos.cpp | 2 +- src/KOKKOS/pair_vashishta_kokkos.cpp | 6 +++--- src/KOKKOS/pair_vashishta_kokkos.h | 8 ++++---- 5 files changed, 17 insertions(+), 17 deletions(-) diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp index e5c947cc8e..3440f7c639 100644 --- a/src/KOKKOS/pair_sw_kokkos.cpp +++ b/src/KOKKOS/pair_sw_kokkos.cpp @@ -572,7 +572,7 @@ void PairSWKokkos::coeff(int narg, char **arg) k_map.template modify(); k_map.template sync(); - d_map = k_map.d_view; + d_map = k_map.template view(); } /* ---------------------------------------------------------------------- @@ -637,8 +637,8 @@ void PairSWKokkos::setup_params() k_params.template modify(); k_params.template sync(); - d_elem2param = k_elem2param.d_view; - d_params = k_params.d_view; + d_elem2param = k_elem2param.template view(); + d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h index b94e39335f..3152fb6e94 100644 --- a/src/KOKKOS/pair_sw_kokkos.h +++ b/src/KOKKOS/pair_sw_kokkos.h @@ -103,7 +103,7 @@ class PairSWKokkos : public PairSW { typedef typename tdual_int_3d::t_host t_host_int_3d; t_int_3d_randomread d_elem2param; - DAT::t_int_1d_randomread d_map; + typename AT::t_int_1d_randomread d_map; typedef Kokkos::DualView tdual_param_1d; typedef typename tdual_param_1d::t_dev t_param_1d; @@ -125,12 +125,12 @@ class PairSWKokkos : public PairSW { DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp index 833c815ad9..3a5c2227ef 100644 --- a/src/KOKKOS/pair_tersoff_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_kokkos.cpp @@ -76,7 +76,7 @@ void PairTersoffKokkos::allocate() k_params = Kokkos::DualView ("PairTersoff::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp index abdcfac89e..fe2394ae84 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.cpp +++ b/src/KOKKOS/pair_vashishta_kokkos.cpp @@ -573,7 +573,7 @@ void PairVashishtaKokkos::coeff(int narg, char **arg) k_map.template modify(); k_map.template sync(); - d_map = k_map.d_view; + d_map = k_map.template view(); } /* ---------------------------------------------------------------------- @@ -638,8 +638,8 @@ void PairVashishtaKokkos::setup_params() k_params.template modify(); k_params.template sync(); - d_elem2param = k_elem2param.d_view; - d_params = k_params.d_view; + d_elem2param = k_elem2param.template view(); + d_params = k_params.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h index 174db2cb94..c5595bbd8a 100644 --- a/src/KOKKOS/pair_vashishta_kokkos.h +++ b/src/KOKKOS/pair_vashishta_kokkos.h @@ -103,7 +103,7 @@ class PairVashishtaKokkos : public PairVashishta { typedef typename tdual_int_3d::t_host t_host_int_3d; t_int_3d_randomread d_elem2param; - DAT::t_int_1d_randomread d_map; + typename AT::t_int_1d_randomread d_map; typedef Kokkos::DualView tdual_param_1d; typedef typename tdual_param_1d::t_dev t_param_1d; @@ -128,9 +128,9 @@ class PairVashishtaKokkos : public PairVashishta { typename ArrayTypes::t_efloat_1d d_eatom; typename ArrayTypes::t_virial_array d_vatom; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typename AT::t_neighbors_2d d_neighbors; typename AT::t_int_1d_randomread d_ilist; From f4b6b67f6ee6f09b3fc37ac952db065538f6ef75 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 21 Jul 2017 15:04:14 -0600 Subject: [PATCH 333/439] Fixing more execution space issues in KOKKOS package --- src/KOKKOS/angle_charmm_kokkos.cpp | 8 ++++---- src/KOKKOS/bond_fene_kokkos.cpp | 8 ++++---- src/KOKKOS/bond_fene_kokkos.h | 8 ++++---- src/KOKKOS/dihedral_charmm_kokkos.cpp | 20 +++++++++---------- src/KOKKOS/dihedral_opls_kokkos.cpp | 8 ++++---- src/KOKKOS/dihedral_opls_kokkos.h | 8 ++++---- src/KOKKOS/improper_harmonic_kokkos.cpp | 4 ++-- src/KOKKOS/pair_buck_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_buck_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_buck_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_debye_kokkos.cpp | 2 +- src/KOKKOS/pair_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 16 +++++++-------- src/KOKKOS/pair_eam_alloy_kokkos.h | 10 +++++----- src/KOKKOS/pair_eam_fs_kokkos.cpp | 16 +++++++-------- src/KOKKOS/pair_eam_fs_kokkos.h | 10 +++++----- src/KOKKOS/pair_eam_kokkos.cpp | 16 +++++++-------- src/KOKKOS/pair_eam_kokkos.h | 10 +++++----- ..._lj_charmm_coul_charmm_implicit_kokkos.cpp | 2 +- .../pair_lj_charmm_coul_charmm_kokkos.cpp | 2 +- .../pair_lj_charmm_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp | 2 +- .../pair_lj_class2_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_class2_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_cut_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_expand_kokkos.cpp | 2 +- .../pair_lj_gromacs_coul_gromacs_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_gromacs_kokkos.cpp | 2 +- src/KOKKOS/pair_lj_sdk_kokkos.cpp | 2 +- src/KOKKOS/pair_morse_kokkos.cpp | 2 +- src/KOKKOS/pair_tersoff_mod_kokkos.cpp | 2 +- src/KOKKOS/pair_tersoff_zbl_kokkos.cpp | 2 +- 37 files changed, 95 insertions(+), 95 deletions(-) diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp index 8dd22022d8..401a00c856 100644 --- a/src/KOKKOS/angle_charmm_kokkos.cpp +++ b/src/KOKKOS/angle_charmm_kokkos.cpp @@ -271,10 +271,10 @@ void AngleCharmmKokkos::coeff(int narg, char **arg) Kokkos::DualView k_k_ub("AngleCharmm::k_ub",n+1); Kokkos::DualView k_r_ub("AngleCharmm::r_ub",n+1); - d_k = k_k.d_view; - d_theta0 = k_theta0.d_view; - d_k_ub = k_k_ub.d_view; - d_r_ub = k_r_ub.d_view; + d_k = k_k.template view(); + d_theta0 = k_theta0.template view(); + d_k_ub = k_k_ub.template view(); + d_r_ub = k_r_ub.template view(); for (int i = 1; i <= n; i++) { k_k.h_view[i] = k[i]; diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp index 025838340b..8a716a98ef 100644 --- a/src/KOKKOS/bond_fene_kokkos.cpp +++ b/src/KOKKOS/bond_fene_kokkos.cpp @@ -253,10 +253,10 @@ void BondFENEKokkos::allocate() k_epsilon = DAT::tdual_ffloat_1d("BondFene::epsilon",n+1); k_sigma = DAT::tdual_ffloat_1d("BondFene::sigma",n+1); - d_k = k_k.d_view; - d_r0 = k_r0.d_view; - d_epsilon = k_epsilon.d_view; - d_sigma = k_sigma.d_view; + d_k = k_k.template view(); + d_r0 = k_r0.template view(); + d_epsilon = k_epsilon.template view(); + d_sigma = k_sigma.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index c630abcafc..094685d0cf 100644 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -85,10 +85,10 @@ class BondFENEKokkos : public BondFENE { DAT::tdual_ffloat_1d k_epsilon; DAT::tdual_ffloat_1d k_sigma; - DAT::t_ffloat_1d d_k; - DAT::t_ffloat_1d d_r0; - DAT::t_ffloat_1d d_epsilon; - DAT::t_ffloat_1d d_sigma; + typename AT::t_ffloat_1d d_k; + typename AT::t_ffloat_1d d_r0; + typename AT::t_ffloat_1d d_epsilon; + typename AT::t_ffloat_1d d_sigma; virtual void allocate(); }; diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp index a8a8aade60..7f2117c97f 100644 --- a/src/KOKKOS/dihedral_charmm_kokkos.cpp +++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp @@ -432,12 +432,12 @@ void DihedralCharmmKokkos::coeff(int narg, char **arg) Kokkos::DualView k_sin_shift("DihedralCharmm::sin_shift",nd+1); Kokkos::DualView k_weight("DihedralCharmm::weight",nd+1); - d_k = k_k.d_view; - d_multiplicity = k_multiplicity.d_view; - d_shift = k_shift.d_view; - d_cos_shift = k_cos_shift.d_view; - d_sin_shift = k_sin_shift.d_view; - d_weight = k_weight.d_view; + d_k = k_k.template view(); + d_multiplicity = k_multiplicity.template view(); + d_shift = k_shift.template view(); + d_cos_shift = k_cos_shift.template view(); + d_sin_shift = k_sin_shift.template view(); + d_weight = k_weight.template view(); int n = atom->ndihedraltypes; for (int i = 1; i <= n; i++) { @@ -479,10 +479,10 @@ void DihedralCharmmKokkos::init_style() Kokkos::DualView k_lj14_3("DihedralCharmm:lj14_3",n+1,n+1); Kokkos::DualView k_lj14_4("DihedralCharmm:lj14_4",n+1,n+1); - d_lj14_1 = k_lj14_1.d_view; - d_lj14_2 = k_lj14_2.d_view; - d_lj14_3 = k_lj14_3.d_view; - d_lj14_4 = k_lj14_4.d_view; + d_lj14_1 = k_lj14_1.template view(); + d_lj14_2 = k_lj14_2.template view(); + d_lj14_3 = k_lj14_3.template view(); + d_lj14_4 = k_lj14_4.template view(); if (weightflag) { diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp index e37d4d2ef5..0ee00ca8db 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.cpp +++ b/src/KOKKOS/dihedral_opls_kokkos.cpp @@ -348,10 +348,10 @@ void DihedralOPLSKokkos::allocate() k_k3 = DAT::tdual_ffloat_1d("DihedralOPLS::k3",n+1); k_k4 = DAT::tdual_ffloat_1d("DihedralOPLS::k4",n+1); - d_k1 = k_k1.d_view; - d_k2 = k_k2.d_view; - d_k3 = k_k3.d_view; - d_k4 = k_k4.d_view; + d_k1 = k_k1.template view(); + d_k2 = k_k2.template view(); + d_k3 = k_k3.template view(); + d_k4 = k_k4.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index 0a8860c87c..2594f5e74d 100644 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -83,10 +83,10 @@ class DihedralOPLSKokkos : public DihedralOPLS { DAT::tdual_ffloat_1d k_k3; DAT::tdual_ffloat_1d k_k4; - DAT::t_ffloat_1d d_k1; - DAT::t_ffloat_1d d_k2; - DAT::t_ffloat_1d d_k3; - DAT::t_ffloat_1d d_k4; + typename AT::t_ffloat_1d d_k1; + typename AT::t_ffloat_1d d_k2; + typename AT::t_ffloat_1d d_k3; + typename AT::t_ffloat_1d d_k4; virtual void allocate(); }; diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp index 1e58e18c51..73e105864f 100644 --- a/src/KOKKOS/improper_harmonic_kokkos.cpp +++ b/src/KOKKOS/improper_harmonic_kokkos.cpp @@ -309,8 +309,8 @@ void ImproperHarmonicKokkos::allocate() k_k = Kokkos::DualView("ImproperHarmonic::k",n+1); k_chi = Kokkos::DualView("ImproperHarmonic::chi",n+1); - d_k = k_k.d_view; - d_chi = k_chi.d_view; + d_k = k_k.template view(); + d_chi = k_chi.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp index 34fd427226..0da8a0a3d6 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp @@ -261,7 +261,7 @@ void PairBuckCoulCutKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairBuckCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp index 243bac5ab7..3a5cbd868f 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp @@ -319,7 +319,7 @@ void PairBuckCoulLongKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairBuckCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp index d8534f7900..e7640471d5 100644 --- a/src/KOKKOS/pair_buck_kokkos.cpp +++ b/src/KOKKOS/pair_buck_kokkos.cpp @@ -197,7 +197,7 @@ void PairBuckKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairBuck::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp index 80ab01d91a..8edf093e2e 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp @@ -199,7 +199,7 @@ void PairCoulCutKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp index 0771572e46..c331ab8da8 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp @@ -221,7 +221,7 @@ void PairCoulDebyeKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairCoulDebye::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp index 7dbadf4834..721e140e33 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_coul_long_kokkos.cpp @@ -279,7 +279,7 @@ void PairCoulLongKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index f8b7a69d60..b7e0175147 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -101,8 +101,8 @@ void PairEAMAlloyKokkos::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view(); + d_fp = k_fp.template view(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMAlloyKokkos::file2array() k_type2z2r.template modify(); k_type2z2r.template sync(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view(); + d_type2rhor = k_type2rhor.template view(); + d_type2z2r = k_type2z2r.template view(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMAlloyKokkos::array2spline() k_z2r_spline.template modify(); k_z2r_spline.template sync(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view(); + d_rhor_spline = k_rhor_spline.template view(); + d_z2r_spline = k_z2r_spline.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h index d8c745b230..fb07eec32b 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.h +++ b/src/KOKKOS/pair_eam_alloy_kokkos.h @@ -130,15 +130,15 @@ class PairEAMAlloyKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 57820afb26..982082937e 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -101,8 +101,8 @@ void PairEAMFSKokkos::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view(); + d_fp = k_fp.template view(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMFSKokkos::file2array() k_type2z2r.template modify(); k_type2z2r.template sync(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view(); + d_type2rhor = k_type2rhor.template view(); + d_type2z2r = k_type2z2r.template view(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMFSKokkos::array2spline() k_z2r_spline.template modify(); k_z2r_spline.template sync(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view(); + d_rhor_spline = k_rhor_spline.template view(); + d_z2r_spline = k_z2r_spline.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h index 40375af066..d71ec2b887 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.h +++ b/src/KOKKOS/pair_eam_fs_kokkos.h @@ -130,15 +130,15 @@ class PairEAMFSKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp index 6b2588475f..8ac92a1766 100644 --- a/src/KOKKOS/pair_eam_kokkos.cpp +++ b/src/KOKKOS/pair_eam_kokkos.cpp @@ -96,8 +96,8 @@ void PairEAMKokkos::compute(int eflag_in, int vflag_in) nmax = atom->nmax; k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax); k_fp = DAT::tdual_ffloat_1d("pair:fp",nmax); - d_rho = k_rho.d_view; - d_fp = k_fp.d_view; + d_rho = k_rho.template view(); + d_fp = k_fp.template view(); h_rho = k_rho.h_view; h_fp = k_fp.h_view; } @@ -322,9 +322,9 @@ void PairEAMKokkos::file2array() k_type2z2r.template modify(); k_type2z2r.template sync(); - d_type2frho = k_type2frho.d_view; - d_type2rhor = k_type2rhor.d_view; - d_type2z2r = k_type2z2r.d_view; + d_type2frho = k_type2frho.template view(); + d_type2rhor = k_type2rhor.template view(); + d_type2z2r = k_type2z2r.template view(); } /* ---------------------------------------------------------------------- */ @@ -358,9 +358,9 @@ void PairEAMKokkos::array2spline() k_z2r_spline.template modify(); k_z2r_spline.template sync(); - d_frho_spline = k_frho_spline.d_view; - d_rhor_spline = k_rhor_spline.d_view; - d_z2r_spline = k_z2r_spline.d_view; + d_frho_spline = k_frho_spline.template view(); + d_rhor_spline = k_rhor_spline.template view(); + d_z2r_spline = k_z2r_spline.template view(); } /* ---------------------------------------------------------------------- */ diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 229b16471d..856cc51f77 100644 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -127,15 +127,15 @@ class PairEAMKokkos : public PairEAM { DAT::tdual_ffloat_1d k_rho; DAT::tdual_ffloat_1d k_fp; - DAT::t_ffloat_1d d_rho; + typename AT::t_ffloat_1d d_rho; typename AT::t_ffloat_1d v_rho; - DAT::t_ffloat_1d d_fp; + typename AT::t_ffloat_1d d_fp; HAT::t_ffloat_1d h_rho; HAT::t_ffloat_1d h_fp; - DAT::t_int_1d_randomread d_type2frho; - DAT::t_int_2d_randomread d_type2rhor; - DAT::t_int_2d_randomread d_type2z2r; + typename AT::t_int_1d_randomread d_type2frho; + typename AT::t_int_2d_randomread d_type2rhor; + typename AT::t_int_2d_randomread d_type2z2r; typedef Kokkos::DualView tdual_ffloat_2d_n7; typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread; diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp index c00b1fbae4..e7cf7ba42a 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp @@ -326,7 +326,7 @@ void PairLJCharmmCoulCharmmImplicitKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp index c88c7db2e3..a456d6e276 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp @@ -327,7 +327,7 @@ void PairLJCharmmCoulCharmmKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCharmmCoulCharmm::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp index 8ebc5f87f3..dffbbb638f 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp @@ -347,7 +347,7 @@ void PairLJCharmmCoulLongKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCharmmCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp index 936eae79d5..0081aca4f1 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp @@ -264,7 +264,7 @@ void PairLJClass2CoulCutKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJClass2CoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp index 268213cdbc..b5dc358feb 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp @@ -316,7 +316,7 @@ void PairLJClass2CoulLongKokkos::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJClass2CoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp index c899327d7c..34cc15279b 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.cpp +++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp @@ -203,7 +203,7 @@ void PairLJClass2Kokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJClass2::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp index f4de48f176..c3fda01ce6 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp @@ -256,7 +256,7 @@ void PairLJCutCoulCutKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp index ad51dd0a88..b7a71cb99a 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp @@ -270,7 +270,7 @@ void PairLJCutCoulDebyeKokkos::allocate() memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulDebye::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp index 89f263113e..9df5963676 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp @@ -288,7 +288,7 @@ void PairLJCutCoulDSFKokkos::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulDSF::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp index 4de51ca8d2..9bd79c7341 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp @@ -313,7 +313,7 @@ void PairLJCutCoulLongKokkos::allocate() memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq"); d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJCutCoulLong::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp index ea78b73711..c90d5ad11c 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.cpp +++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp @@ -198,7 +198,7 @@ void PairLJCutKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJCut::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp index 6b62150632..95ec252ad5 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.cpp +++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp @@ -205,7 +205,7 @@ void PairLJExpandKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJExpand::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp index 0c492131dd..4b21b08eb3 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp @@ -310,7 +310,7 @@ void PairLJGromacsCoulGromacsKokkos::allocate() d_cut_coulsq = k_cut_coulsq.template view(); k_params = Kokkos::DualView("PairLJGromacsCoulGromacs::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } template diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp index 76d7abbe28..73a17d7b22 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp @@ -252,7 +252,7 @@ void PairLJGromacsKokkos::allocate() d_cut_inner_sq = k_cut_inner_sq.template view(); k_params = Kokkos::DualView("PairLJGromacs::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp index 41561c2988..2063f62b20 100644 --- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp +++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp @@ -234,7 +234,7 @@ void PairLJSDKKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairLJSDK::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp index 3201fad215..08a9b82640 100644 --- a/src/KOKKOS/pair_morse_kokkos.cpp +++ b/src/KOKKOS/pair_morse_kokkos.cpp @@ -212,7 +212,7 @@ void PairMorseKokkos::allocate() memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq"); d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView("PairMorse::params",n+1,n+1); - params = k_params.d_view; + params = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp index d77ba2f141..9a59979f4c 100644 --- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp @@ -76,7 +76,7 @@ void PairTersoffMODKokkos::allocate() k_params = Kokkos::DualView ("PairTersoffMOD::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp index 040d8c5230..8468bb01f5 100644 --- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp +++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp @@ -87,7 +87,7 @@ void PairTersoffZBLKokkos::allocate() k_params = Kokkos::DualView ("PairTersoffZBL::paramskk",n+1,n+1,n+1); - paramskk = k_params.d_view; + paramskk = k_params.template view(); } /* ---------------------------------------------------------------------- From 8d485ea128d90a7b50bf90e5f47cb759be9e2074 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 21 Jul 2017 16:04:18 -0600 Subject: [PATCH 334/439] Remove hardcoded execution spaces --- src/KOKKOS/fix_nh_kokkos.cpp | 2 +- src/KOKKOS/fix_nve_kokkos.cpp | 2 +- src/KOKKOS/fix_qeq_reax_kokkos.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp index fb03bf68c6..7136c776a1 100644 --- a/src/KOKKOS/fix_nh_kokkos.cpp +++ b/src/KOKKOS/fix_nh_kokkos.cpp @@ -80,7 +80,7 @@ void FixNHKokkos::init() FixNH::init(); atomKK->k_mass.modify(); - atomKK->k_mass.sync(); + atomKK->k_mass.sync(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/fix_nve_kokkos.cpp b/src/KOKKOS/fix_nve_kokkos.cpp index eb41443bab..c071447eb7 100644 --- a/src/KOKKOS/fix_nve_kokkos.cpp +++ b/src/KOKKOS/fix_nve_kokkos.cpp @@ -46,7 +46,7 @@ void FixNVEKokkos::init() FixNVE::init(); atomKK->k_mass.modify(); - atomKK->k_mass.sync(); + atomKK->k_mass.sync(); } /* ---------------------------------------------------------------------- diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp index cef003222a..e54b53ae89 100644 --- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp +++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp @@ -79,7 +79,7 @@ template void FixQEqReaxKokkos::init() { atomKK->k_q.modify(); - atomKK->k_q.sync(); + atomKK->k_q.sync(); FixQEqReax::init(); From 126d9cd3bc71cd354556999319e48a381d08d980 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sat, 22 Jul 2017 13:57:15 -0600 Subject: [PATCH 335/439] add GZIP and FFMPEG status --- cmake/CMakeLists.txt | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 228a9e36e3..959aea869a 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -196,13 +196,15 @@ if(PNG_FOUND AND ZLIB_FOUND) add_definitions(-DLAMMPS_PNG) endif() -find_program(GZIP gzip) -if(GZIP) +find_program(GZIP_EXECUTABLE gzip) +find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE) +if(GZIP_FOUND) add_definitions(-DLAMMPS_GZIP) endif() -find_program(FFMPEG ffmpeg) -if(FFMPEG) +find_program(FFMPEG_EXECUTABLE ffmpeg) +find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE) +if(FFMPEG_FOUND) add_definitions(-DLAMMPS_FFMPEG) endif() From a71f5a0c20f7e23c3d5cfe2e73eff38aa4dcb5c3 Mon Sep 17 00:00:00 2001 From: Trung Nguyen Date: Sat, 22 Jul 2017 22:57:37 -0500 Subject: [PATCH 336/439] Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward compatibility, could be slower than neigh no tpa 1 in many cases --- lib/gpu/lal_base_three.cpp | 1 - lib/gpu/lal_sw.cu | 92 ++++++++++++++++---------- lib/gpu/lal_tersoff.cu | 131 ++++++++++++++++++++++--------------- lib/gpu/lal_tersoff_mod.cu | 130 ++++++++++++++++++++++-------------- lib/gpu/lal_tersoff_zbl.cu | 130 ++++++++++++++++++++++-------------- lib/gpu/lal_vashishta.cu | 82 ++++++++++++++--------- 6 files changed, 349 insertions(+), 217 deletions(-) diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 5f3c57337e..aa77a48c66 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -73,7 +73,6 @@ int BaseThreeT::init_three(const int nlocal, const int nall, if (_threads_per_atom>1 && gpu_nbor==0) { // neigh no and tpa > 1 nbor->packing(true); _nbor_data=&(nbor->dev_packed); - _threads_per_atom = 1; // enforce tpa = 1 for now } else // neigh yes or tpa == 1 _nbor_data=&(nbor->dev_nbor); if (_threads_per_atom*_threads_per_atom>device->warp_size()) diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu index 7dea52898e..a5c9f49d08 100644 --- a/lib/gpu/lal_sw.cu +++ b/lib/gpu/lal_sw.cu @@ -167,7 +167,6 @@ __kernel void k_sw_short_nbor(const __global numtyp4 *restrict x_, numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; int jtype=jx.w; jtype=map[jtype]; - int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; // Compute r12 @@ -217,8 +216,8 @@ __kernel void k_sw(const __global numtyp4 *restrict x_, __syncthreads(); if (ii0) energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0); @@ -435,7 +436,7 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_, if (ii Date: Sun, 23 Jul 2017 00:08:55 -0500 Subject: [PATCH 337/439] Cleaned up 3-body kernels, reverted some mistaken changes to vashishta --- lib/gpu/lal_tersoff.cu | 5 ----- lib/gpu/lal_tersoff_mod.cu | 7 ------- lib/gpu/lal_tersoff_zbl.cu | 7 ------- lib/gpu/lal_vashishta.cu | 10 +++------- 4 files changed, 3 insertions(+), 26 deletions(-) diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 65c0fa49fc..cdeb5679d8 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -581,7 +581,6 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -770,8 +769,6 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -1017,8 +1014,6 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index 3297bc74fb..576359b514 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -308,8 +308,6 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -585,7 +583,6 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -780,8 +777,6 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -1036,8 +1031,6 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 8fd5489543..e8bb017f59 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -314,8 +314,6 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -601,7 +599,6 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; numtyp r1 = ucl_sqrt(rsq1); numtyp r1inv = ucl_rsqrt(rsq1); @@ -790,8 +787,6 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; @@ -1037,8 +1032,6 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, delr1[2] = jx.z-ix.z; numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; -// if (rsq1 > cutsq[ijparam]) continue; - numtyp mdelr1[3]; mdelr1[0] = -delr1[0]; mdelr1[1] = -delr1[1]; diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu index 26805588eb..fa7f413aa5 100644 --- a/lib/gpu/lal_vashishta.cu +++ b/lib/gpu/lal_vashishta.cu @@ -474,9 +474,7 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_, numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij=param4_ijparam.x; - -// if (rsq1 > param_r0sq_ij) continue; - + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w; @@ -617,8 +615,7 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_, int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij = param4_ijparam.x; - -// if (rsq1 > param_r0sq_ij) continue; + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij = param4_ijparam.w; @@ -773,8 +770,7 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_, int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype]; numtyp4 param4_ijparam; fetch4(param4_ijparam,ijparam,param4_tex); param_r0sq_ij=param4_ijparam.x; - -// if (rsq1 > param_r0sq_ij) continue; + if (rsq1 > param_r0sq_ij) continue; // still keep this for neigh no and tpa > 1 param_gamma_ij=param4_ijparam.y; param_r0_ij=param4_ijparam.w; From f2023431f69bd0449ef0bc622697d9bdca2b9b73 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 24 Jul 2017 12:54:26 -0600 Subject: [PATCH 338/439] cmake: fixed another typo --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 959aea869a..059a8733a3 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -322,7 +322,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) ############################################## # add sources of enabled packages ############################################ -foreach(PKG ${PACKAGES} ${OTHER_PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) if(ENABLE_${PKG}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) From 6716de5320733f033ebbaba6fc6f2b28cf770c3a Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 24 Jul 2017 20:17:17 -0600 Subject: [PATCH 339/439] allow user to override PYTHON_INSTDIR --- cmake/CMakeLists.txt | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 059a8733a3..15a87b7f6e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -172,9 +172,11 @@ if(ENABLE_PYTHON) add_definitions(-DLMP_PYTHON) include_directories(${PYTHON_INCLUDE_DIR}) list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) - execute_process(COMMAND ${PYTHON_EXECUTABLE} + if(NOT PYTHON_INSTDIR) + execute_process(COMMAND ${PYTHON_EXECUTABLE} -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" - OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) + OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) + endif() install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) if(NOT BUILD_SHARED_LIBS) message(FATAL_ERROR "Python package need lammps to be build shared, -DBUILD_SHARED_LIBS=ON") From 633ca33f2f9163a4bbe740801e28efa9d4a5d7ce Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 13:08:24 -0600 Subject: [PATCH 340/439] Fix issue in Kokkos neighborlist --- src/KOKKOS/npair_kokkos.cpp | 10 ++++++++-- src/KOKKOS/npair_kokkos.h | 2 +- 2 files changed, 9 insertions(+), 3 deletions(-) diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp index b7b550369d..fd5f9373f2 100644 --- a/src/KOKKOS/npair_kokkos.cpp +++ b/src/KOKKOS/npair_kokkos.cpp @@ -201,14 +201,20 @@ if (GHOST) { if (newton_pair) { NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else Kokkos::parallel_for(nall, f); #endif } else { NPairKokkosBuildFunctor f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor); #ifdef KOKKOS_HAVE_CUDA - Kokkos::parallel_for(config, f); + if (ExecutionSpaceFromDevice::space == Device) + Kokkos::parallel_for(config, f); + else + Kokkos::parallel_for(nall, f); #else Kokkos::parallel_for(nall, f); #endif diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h index 53183114d3..a28b5ff978 100644 --- a/src/KOKKOS/npair_kokkos.h +++ b/src/KOKKOS/npair_kokkos.h @@ -409,7 +409,7 @@ struct NPairKokkosBuildFunctor { c.template build_Item(i); } - void operator() (typename Kokkos::TeamPolicy::member_type dev) const {} + void operator() (typename Kokkos::TeamPolicy::member_type dev) const {} // Should error out }; template From 557e5b964ad8ae26d61ddb4713575f3706fb6d74 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 13:37:01 -0600 Subject: [PATCH 341/439] Fixing Kokkos execution space issue with regions --- src/KOKKOS/fix_setforce_kokkos.cpp | 6 +- src/KOKKOS/fix_setforce_kokkos.h | 4 +- src/KOKKOS/out.txt | 119 +++++++++++++++++++++++++++++ src/KOKKOS/region_block_kokkos.cpp | 6 +- src/KOKKOS/region_block_kokkos.h | 4 +- src/accelerator_kokkos.h | 2 +- src/region.cpp | 2 +- src/region.h | 2 +- 8 files changed, 134 insertions(+), 11 deletions(-) create mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp index 5e26ef3610..2ef04ad6ee 100644 --- a/src/KOKKOS/fix_setforce_kokkos.cpp +++ b/src/KOKKOS/fix_setforce_kokkos.cpp @@ -89,8 +89,10 @@ void FixSetForceKokkos::post_force(int vflag) if (iregion >= 0) { region = domain->regions[iregion]; region->prematch(); - d_match = DAT::t_int_1d("setforce:d_match",nlocal); - region->match_all_kokkos(groupbit,d_match); + DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal); + region->match_all_kokkos(groupbit,k_match); + k_match.template sync(); + d_match = k_match.template view(); } // reallocate sforce array if necessary diff --git a/src/KOKKOS/fix_setforce_kokkos.h b/src/KOKKOS/fix_setforce_kokkos.h index dffa22c93a..3cbf3d3720 100644 --- a/src/KOKKOS/fix_setforce_kokkos.h +++ b/src/KOKKOS/fix_setforce_kokkos.h @@ -75,8 +75,8 @@ class FixSetForceKokkos : public FixSetForce { private: DAT::tdual_ffloat_2d k_sforce; - DAT::t_ffloat_2d_randomread d_sforce; - DAT::t_int_1d d_match; + typename AT::t_ffloat_2d_randomread d_sforce; + typename AT::t_int_1d d_match; typename AT::t_x_array_randomread x; typename AT::t_f_array f; diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt new file mode 100644 index 0000000000..0452e263ab --- /dev/null +++ b/src/KOKKOS/out.txt @@ -0,0 +1,119 @@ +atom_vec_angle_kokkos.cpp: k_count.modify(); +atom_vec_angle_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_angle_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_angle_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_angle_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_angle_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_angle_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_angle_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_angle_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_num_angle.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_type.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom1.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom2.modify(); +atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom3.modify(); +atom_vec_atomic_kokkos.cpp: k_count.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_atomic_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_bond_kokkos.cpp: k_count.modify(); +atom_vec_bond_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_bond_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_bond_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_bond_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_bond_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_bond_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_bond_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_bond_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_bond_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_charge_kokkos.cpp: k_count.modify(); +atom_vec_charge_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_charge_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_charge_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_charge_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_charge_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_charge_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_charge_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_charge_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); +atom_vec_full_kokkos.cpp: k_count.modify(); +atom_vec_full_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_full_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_full_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_full_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_full_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_full_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_full_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_full_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); +atom_vec_full_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_angle.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_atom1.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_atom2.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_angle_atom3.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_dihedral.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_num_improper.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_type.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom1.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom2.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom3.modify(); +atom_vec_full_kokkos.cpp: atomKK->k_improper_atom4.modify(); +atom_vec_molecular_kokkos.cpp: k_count.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); +atom_vec_molecular_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_nspecial.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_special.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_bond.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_bond_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_bond_atom.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_angle.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom1.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom2.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom3.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_dihedral.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_num_improper.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_type.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom1.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom2.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom3.modify(); +atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom4.modify(); +comm_kokkos.cpp: k_buf_send.modify(); +neighbor_kokkos.cpp: k_bondlist.modify(); +neighbor_kokkos.cpp: k_anglelist.modify(); +neighbor_kokkos.cpp: k_dihedrallist.modify(); +neighbor_kokkos.cpp: k_improperlist.modify(); +verlet_kokkos.cpp: atomKK->k_f.modify(); diff --git a/src/KOKKOS/region_block_kokkos.cpp b/src/KOKKOS/region_block_kokkos.cpp index 6734d7fdd1..90fd47ab06 100644 --- a/src/KOKKOS/region_block_kokkos.cpp +++ b/src/KOKKOS/region_block_kokkos.cpp @@ -54,10 +54,10 @@ int RegBlockKokkos::k_inside(double x, double y, double z) const } template -void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::t_int_1d d_match_in) +void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::tdual_int_1d k_match_in) { groupbit = groupbit_in; - d_match = d_match_in; + d_match = k_match_in.template view(); atomKK->sync(Device, X_MASK | MASK_MASK); @@ -69,6 +69,8 @@ void RegBlockKokkos::match_all_kokkos(int groupbit_in, DAT::t_int_1d Kokkos::parallel_for(Kokkos::RangePolicy(0,nlocal),*this); DeviceType::fence(); copymode = 0; + + k_match_in.template modify(); } template diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h index f570e3ed33..e14ac4d0c0 100644 --- a/src/KOKKOS/region_block_kokkos.h +++ b/src/KOKKOS/region_block_kokkos.h @@ -39,14 +39,14 @@ class RegBlockKokkos : public RegBlock { RegBlockKokkos(class LAMMPS *, int, char **); ~RegBlockKokkos(); - void match_all_kokkos(int, DAT::t_int_1d); + void match_all_kokkos(int, DAT::tdual_int_1d); KOKKOS_INLINE_FUNCTION void operator()(TagRegBlockMatchAll, const int&) const; private: int groupbit; - DAT::t_int_1d d_match; + typename AT::t_int_1d d_match; typename AT::t_x_array_randomread x; typename AT::t_int_1d_randomread mask; diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h index d9794023b0..8ea5b9d4d2 100644 --- a/src/accelerator_kokkos.h +++ b/src/accelerator_kokkos.h @@ -99,7 +99,7 @@ class DAT { public: typedef double tdual_xfloat_1d; typedef double tdual_FFT_SCALAR_1d; - typedef int t_int_1d; + typedef int tdual_int_1d; typedef int tdual_int_2d; }; diff --git a/src/region.cpp b/src/region.cpp index e69fdc79d5..d2ef481cb7 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -146,7 +146,7 @@ int Region::match(double x, double y, double z) generate error if Kokkos function defaults to base class ------------------------------------------------------------------------- */ -void Region::match_all_kokkos(int, DAT::t_int_1d) +void Region::match_all_kokkos(int, DAT::tdual_int_1d) { error->all(FLERR,"Can only use Kokkos supported regions with Kokkos package"); } diff --git a/src/region.h b/src/region.h index 9c693bfcd5..5b4238acb4 100644 --- a/src/region.h +++ b/src/region.h @@ -99,7 +99,7 @@ class Region : protected Pointers { // Kokkos function, implemented by each Kokkos region - virtual void match_all_kokkos(int, DAT::t_int_1d); + virtual void match_all_kokkos(int, DAT::tdual_int_1d); protected: void add_contact(int, double *, double, double, double); From d3fa882280a93affd1b55223395200feba7f7b3d Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 13:49:23 -0600 Subject: [PATCH 342/439] Fix execution space issues in Kokkos EAM pairstyles --- src/KOKKOS/pair_eam_alloy_kokkos.cpp | 4 ++-- src/KOKKOS/pair_eam_fs_kokkos.cpp | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp index b7e0175147..aa68d0a054 100644 --- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp +++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp @@ -405,7 +405,7 @@ int PairEAMAlloyKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_i d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMAlloyKokkos::unpack_forward_comm_kokkos(int n, int first { first = first_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); } template diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp index 982082937e..a982f94ec4 100644 --- a/src/KOKKOS/pair_eam_fs_kokkos.cpp +++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp @@ -405,7 +405,7 @@ int PairEAMFSKokkos::pack_forward_comm_kokkos(int n, DAT::tdual_int_ d_sendlist = k_sendlist.view(); iswap = iswap_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); return n; } @@ -423,7 +423,7 @@ void PairEAMFSKokkos::unpack_forward_comm_kokkos(int n, int first_in { first = first_in; v_buf = buf.view(); - Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); + Kokkos::parallel_for(Kokkos::RangePolicy(0,n),*this); } template From c3c9f357fdfa6753eaa056bc17a3fe0dd3aaaa6a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Tue, 25 Jul 2017 14:37:41 -0600 Subject: [PATCH 343/439] Fix concurrent modification issue in comm_kokkos --- src/KOKKOS/comm_kokkos.cpp | 1 + src/KOKKOS/out.txt | 119 ------------------------------------- 2 files changed, 1 insertion(+), 119 deletions(-) delete mode 100644 src/KOKKOS/out.txt diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index f38a6c21c9..2b19908396 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -488,6 +488,7 @@ void CommKokkos::exchange_device() if (true) { if (k_sendflag.h_view.dimension_0()(); k_count.h_view(0) = k_exchange_sendlist.h_view.dimension_0(); while (k_count.h_view(0)>=k_exchange_sendlist.h_view.dimension_0()) { k_count.h_view(0) = 0; diff --git a/src/KOKKOS/out.txt b/src/KOKKOS/out.txt deleted file mode 100644 index 0452e263ab..0000000000 --- a/src/KOKKOS/out.txt +++ /dev/null @@ -1,119 +0,0 @@ -atom_vec_angle_kokkos.cpp: k_count.modify(); -atom_vec_angle_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_angle_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_angle_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_angle_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_angle_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_angle_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_angle_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_angle_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_num_angle.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_type.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom1.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom2.modify(); -atom_vec_angle_kokkos.cpp: atomKK->k_angle_atom3.modify(); -atom_vec_atomic_kokkos.cpp: k_count.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_atomic_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_bond_kokkos.cpp: k_count.modify(); -atom_vec_bond_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_bond_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_bond_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_bond_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_bond_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_bond_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_bond_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_bond_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_bond_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_charge_kokkos.cpp: k_count.modify(); -atom_vec_charge_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_charge_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_charge_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_charge_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_charge_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_charge_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_charge_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_charge_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); -atom_vec_full_kokkos.cpp: k_count.modify(); -atom_vec_full_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_full_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_full_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_full_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_full_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_full_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_full_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_full_kokkos.cpp: if (mask & Q_MASK) atomKK->k_q.modify(); -atom_vec_full_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_angle.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_atom1.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_atom2.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_angle_atom3.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_dihedral.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_num_improper.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_type.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom1.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom2.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom3.modify(); -atom_vec_full_kokkos.cpp: atomKK->k_improper_atom4.modify(); -atom_vec_molecular_kokkos.cpp: k_count.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & X_MASK) atomKK->k_x.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & V_MASK) atomKK->k_v.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & F_MASK) atomKK->k_f.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & TAG_MASK) atomKK->k_tag.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & TYPE_MASK) atomKK->k_type.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & MASK_MASK) atomKK->k_mask.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & IMAGE_MASK) atomKK->k_image.modify(); -atom_vec_molecular_kokkos.cpp: if (mask & MOLECULE_MASK) atomKK->k_molecule.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_nspecial.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_special.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_bond.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_bond_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_bond_atom.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_angle.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom1.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom2.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_angle_atom3.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_dihedral.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom1.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom2.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom3.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_dihedral_atom4.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_num_improper.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_type.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom1.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom2.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom3.modify(); -atom_vec_molecular_kokkos.cpp: atomKK->k_improper_atom4.modify(); -comm_kokkos.cpp: k_buf_send.modify(); -neighbor_kokkos.cpp: k_bondlist.modify(); -neighbor_kokkos.cpp: k_anglelist.modify(); -neighbor_kokkos.cpp: k_dihedrallist.modify(); -neighbor_kokkos.cpp: k_improperlist.modify(); -verlet_kokkos.cpp: atomKK->k_f.modify(); From 0231cc38a35e1d38a800305cd32cef12bae113b1 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Tue, 25 Jul 2017 19:09:20 -0600 Subject: [PATCH 344/439] cmake: some more typo fixes --- cmake/CMakeLists.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 15a87b7f6e..d691386c05 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -18,10 +18,10 @@ list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) -if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) +if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) #release comes with -O3 by default set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) -endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) +endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) foreach(STYLE_FILE style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_nbin.h style_npair.h style_nstencil.h @@ -498,7 +498,7 @@ if(ENABLE_GPU) endforeach() list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}") list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) - set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") + set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") endif() ###################################################### @@ -529,7 +529,7 @@ add_executable(lmp ${LMP_SOURCES}) target_link_libraries(lmp lammps) install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) if(ENABLE_TESTING) - add_test(ShowHelp lmp -help) + add_test(ShowHelp ${CMAKE_CURRENT_BINARY_DIR}/lmp -help) endif() ################################## From 8f59c0e188b9dc0d03621a58a78b81a16cd05546 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 27 Jul 2017 08:51:17 -0600 Subject: [PATCH 345/439] Fix modify/sync issue in neigh_bond_kokkos --- src/KOKKOS/neigh_bond_kokkos.cpp | 16 ++++++++++++++++ src/KOKKOS/neighbor_kokkos.cpp | 20 -------------------- 2 files changed, 16 insertions(+), 20 deletions(-) diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index 767def70c2..ca7dc1582b 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -307,6 +307,8 @@ void NeighBondKokkos::bond_all() "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_bondlist.modify(); } template @@ -401,6 +403,8 @@ void NeighBondKokkos::bond_partial() "Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_bondlist.modify(); } template @@ -521,6 +525,8 @@ void NeighBondKokkos::angle_all() "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_anglelist.modify(); } template @@ -622,6 +628,8 @@ void NeighBondKokkos::angle_partial() "Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_anglelist.modify(); } template @@ -762,6 +770,8 @@ void NeighBondKokkos::dihedral_all() "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_dihedrallist.modify(); } template @@ -868,6 +878,8 @@ void NeighBondKokkos::dihedral_partial() "Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_dihedrallist.modify(); } template @@ -1030,6 +1042,8 @@ void NeighBondKokkos::improper_all() "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_improperlist.modify(); } template @@ -1136,6 +1150,8 @@ void NeighBondKokkos::improper_partial() "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep); if (me == 0) error->warning(FLERR,str); } + + k_improperlist.modify(); } template diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp index e40e6a238c..8eda7ee55c 100644 --- a/src/KOKKOS/neighbor_kokkos.cpp +++ b/src/KOKKOS/neighbor_kokkos.cpp @@ -387,16 +387,6 @@ void NeighborKokkos::build_topology() { k_dihedrallist = neighbond_device.k_dihedrallist; k_improperlist = neighbond_device.k_improperlist; - k_bondlist.sync(); - k_anglelist.sync(); - k_dihedrallist.sync(); - k_improperlist.sync(); - - k_bondlist.modify(); - k_anglelist.modify(); - k_dihedrallist.modify(); - k_improperlist.modify(); - // Transfer topology neighbor lists to Host for non-Kokkos styles if (force->bond && force->bond->execution_space == Host) @@ -415,15 +405,5 @@ void NeighborKokkos::build_topology() { k_anglelist = neighbond_host.k_anglelist; k_dihedrallist = neighbond_host.k_dihedrallist; k_improperlist = neighbond_host.k_improperlist; - - k_bondlist.sync(); - k_anglelist.sync(); - k_dihedrallist.sync(); - k_improperlist.sync(); - - k_bondlist.modify(); - k_anglelist.modify(); - k_dihedrallist.modify(); - k_improperlist.modify(); } } From 8e834d8be149fced6868362b8585ecb316e78be5 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 27 Jul 2017 09:37:16 -0600 Subject: [PATCH 346/439] Add missing sync to neigh_bond_kokkos --- src/KOKKOS/neigh_bond_kokkos.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp index ca7dc1582b..a8c230fa59 100644 --- a/src/KOKKOS/neigh_bond_kokkos.cpp +++ b/src/KOKKOS/neigh_bond_kokkos.cpp @@ -439,6 +439,8 @@ void NeighBondKokkos::bond_check() int flag = 0; update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_bondlist.sync(); Kokkos::parallel_reduce(Kokkos::RangePolicy(0,neighbor->nbondlist),*this,flag); DeviceType::fence(); @@ -672,6 +674,8 @@ void NeighBondKokkos::angle_check() // in case angle potential computes any of them update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_anglelist.sync(); Kokkos::parallel_reduce(Kokkos::RangePolicy(0,neighbor->nanglelist),*this,flag); DeviceType::fence(); @@ -927,6 +931,8 @@ void NeighBondKokkos::dihedral_check(int nlist, typename AT::t_int_2 // in case dihedral/improper potential computes any of them update_domain_variables(); + atomKK->sync(execution_space, X_MASK); + k_dihedrallist.sync(); Kokkos::parallel_reduce(Kokkos::RangePolicy(0,nlist),*this,flag); DeviceType::fence(); From 7edb294b447c62d3d2dbd4f9df984fb8d14f9a7c Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Fri, 28 Jul 2017 10:44:08 -0600 Subject: [PATCH 347/439] Fix execution space issues in comm_kokkos --- src/KOKKOS/comm_kokkos.cpp | 29 +++++++++++------------------ 1 file changed, 11 insertions(+), 18 deletions(-) diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp index 2b19908396..adc8da501c 100644 --- a/src/KOKKOS/comm_kokkos.cpp +++ b/src/KOKKOS/comm_kokkos.cpp @@ -472,8 +472,6 @@ void CommKokkos::exchange_device() subhi = domain->subhi_lamda; } - atomKK->sync(ExecutionSpaceFromDevice::space,ALL_MASK); - // loop over dimensions for (int dim = 0; dim < 3; dim++) { @@ -602,8 +600,6 @@ void CommKokkos::exchange_device() } - atomKK->modified(ExecutionSpaceFromDevice::space,ALL_MASK); - if (atom->firstgroupname) { /* this is not yet implemented with Kokkos */ atomKK->sync(Host,ALL_MASK); @@ -704,8 +700,8 @@ void CommKokkos::borders_device() { AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec; ExecutionSpace exec_space = ExecutionSpaceFromDevice::space; - k_sendlist.modify(); - atomKK->sync(exec_space,ALL_MASK); + k_sendlist.sync(); + atomKK->sync(exec_space,X_MASK); // do swaps over all 3 dimensions @@ -754,12 +750,10 @@ void CommKokkos::borders_device() { if (sendflag) { if (!bordergroup || ineed >= 2) { if (style == SINGLE) { - typename ArrayTypes::tdual_int_1d total_send("TS",1); + DAT::tdual_int_1d total_send("TS",1); total_send.h_view(0) = 0; - if(exec_space == Device) { - total_send.template modify(); - total_send.template sync(); - } + total_send.template modify(); + total_send.template sync(); BuildBorderListFunctor f(atomKK->k_x,k_sendlist, total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]); @@ -773,16 +767,17 @@ void CommKokkos::borders_device() { if(total_send.h_view(0) >= maxsendlist[iswap]) { grow_list(iswap,total_send.h_view(0)); k_sendlist.modify(); + total_send.h_view(0) = 0; - if(exec_space == Device) { - total_send.template modify(); - total_send.template sync(); - } + total_send.template modify(); + total_send.template sync(); + BuildBorderListFunctor f(atomKK->k_x,k_sendlist, total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]); Kokkos::TeamPolicy config((nlast-nfirst+127)/128,128); Kokkos::parallel_for(config,f); DeviceType::fence(); + total_send.template modify(); total_send.template sync(); } @@ -909,9 +904,7 @@ void CommKokkos::borders_device() { // reset global->local map - if (exec_space == Host) k_sendlist.sync(); - atomKK->modified(exec_space,ALL_MASK); - DeviceType::fence(); + k_sendlist.template modify(); atomKK->sync(Host,TAG_MASK); if (map_style) atom->map_set(); } From 13f2d39f55b17515b9637eaf4a24536d1c203f62 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Mon, 31 Jul 2017 10:34:21 -0600 Subject: [PATCH 348/439] Update Kokkos library to v2.03.13 --- lib/kokkos/CHANGELOG.md | 41 + lib/kokkos/Makefile.kokkos | 75 +- lib/kokkos/Makefile.targets | 8 +- .../algorithms/unit_tests/TestOpenMP.cpp | 13 +- .../algorithms/unit_tests/TestRandom.hpp | 38 +- .../algorithms/unit_tests/UnitTestMain.cpp | 8 +- .../benchmarks/bytes_and_flops/main.cpp | 9 +- lib/kokkos/benchmarks/gather/main.cpp | 2 +- .../benchmarks/policy_performance/Makefile | 44 + .../benchmarks/policy_performance/main.cpp | 170 + .../policy_performance/policy_perf_test.hpp | 354 + .../script_basic_testing.sh | 53 + .../policy_performance/script_sample_usage.sh | 126 + lib/kokkos/bin/hpcbind | 454 + lib/kokkos/bin/kokkos-bind | 221 + lib/kokkos/bin/runtest | 165 + lib/kokkos/cmake/kokkos.cmake | 4 + lib/kokkos/config/master_history.txt | 1 + lib/kokkos/config/query_cuda_arch.cpp | 24 + lib/kokkos/config/test_all_sandia | 11 +- .../shepard_jenkins_run_script_pthread_intel | 6 +- .../shepard_jenkins_run_script_serial_intel | 6 +- .../containers/performance_tests/Makefile | 1 - .../containers/performance_tests/TestMain.cpp | 11 +- .../performance_tests/TestOpenMP.cpp | 21 +- lib/kokkos/containers/src/Kokkos_DualView.hpp | 2 +- .../containers/src/Kokkos_DynRankView.hpp | 98 +- .../containers/src/Kokkos_DynamicView.hpp | 30 +- lib/kokkos/containers/unit_tests/TestCuda.cpp | 6 + .../containers/unit_tests/TestOpenMP.cpp | 15 +- .../containers/unit_tests/TestSerial.cpp | 6 + .../containers/unit_tests/TestThreads.cpp | 6 + .../TestViewCtorPropEmbeddedDim.hpp | 213 + .../containers/unit_tests/UnitTestMain.cpp | 10 +- lib/kokkos/core/perf_test/Makefile | 1 - lib/kokkos/core/perf_test/PerfTestMain.cpp | 10 +- .../KokkosExp_Cuda_IterateTile_Refactor.hpp | 2715 +++ lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp | 108 +- lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp | 96 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp | 85 +- .../core/src/Cuda/Kokkos_Cuda_Locks.cpp | 119 + .../core/src/Cuda/Kokkos_Cuda_Locks.hpp | 166 + .../core/src/Cuda/Kokkos_Cuda_Parallel.hpp | 404 +- .../core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp | 19 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp | 128 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp | 23 +- lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp | 26 +- .../core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp | 133 + lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp | 6 +- .../src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp | 119 + .../core/src/KokkosExp_MDRangePolicy.hpp | 175 +- lib/kokkos/core/src/Kokkos_Atomic.hpp | 33 +- lib/kokkos/core/src/Kokkos_Concepts.hpp | 16 + lib/kokkos/core/src/Kokkos_Core.hpp | 15 +- lib/kokkos/core/src/Kokkos_Core_fwd.hpp | 3 + lib/kokkos/core/src/Kokkos_Crs.hpp | 333 + lib/kokkos/core/src/Kokkos_Cuda.hpp | 3 +- lib/kokkos/core/src/Kokkos_CudaSpace.hpp | 6 +- lib/kokkos/core/src/Kokkos_ExecPolicy.hpp | 40 + lib/kokkos/core/src/Kokkos_HBWSpace.hpp | 8 - lib/kokkos/core/src/Kokkos_HostSpace.hpp | 10 +- lib/kokkos/core/src/Kokkos_Layout.hpp | 2 + lib/kokkos/core/src/Kokkos_Macros.hpp | 11 +- lib/kokkos/core/src/Kokkos_MasterLock.hpp | 73 + lib/kokkos/core/src/Kokkos_MemoryPool.hpp | 182 +- lib/kokkos/core/src/Kokkos_MemoryTraits.hpp | 16 +- lib/kokkos/core/src/Kokkos_OpenMP.hpp | 172 +- lib/kokkos/core/src/Kokkos_Parallel.hpp | 64 +- .../core/src/Kokkos_Parallel_Reduce.hpp | 19 +- lib/kokkos/core/src/Kokkos_Serial.hpp | 228 + lib/kokkos/core/src/Kokkos_TaskScheduler.hpp | 108 +- lib/kokkos/core/src/Kokkos_UniqueToken.hpp | 88 + lib/kokkos/core/src/Kokkos_View.hpp | 233 +- .../core/src/Kokkos_WorkGraphPolicy.hpp | 265 + .../core/src/OpenMP/Kokkos_OpenMP_Exec.cpp | 431 +- .../core/src/OpenMP/Kokkos_OpenMP_Exec.hpp | 490 +- .../src/OpenMP/Kokkos_OpenMP_Parallel.hpp | 419 +- .../core/src/OpenMP/Kokkos_OpenMP_Task.cpp | 94 +- .../core/src/OpenMP/Kokkos_OpenMP_Task.hpp | 4 +- .../core/src/OpenMP/Kokkos_OpenMP_Team.hpp | 245 + .../OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp | 107 + .../OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp | 28 +- .../core/src/Qthreads/Kokkos_QthreadsExec.hpp | 2 +- .../core/src/Threads/Kokkos_ThreadsExec.cpp | 12 +- .../core/src/Threads/Kokkos_ThreadsExec.hpp | 70 +- .../core/src/Threads/Kokkos_ThreadsTeam.hpp | 6 +- .../src/Threads/Kokkos_Threads_Parallel.hpp | 267 + .../Kokkos_Threads_WorkGraphPolicy.hpp | 115 + .../src/impl/KokkosExp_Host_IterateTile.hpp | 566 +- .../core/src/impl/Kokkos_AnalyzePolicy.hpp | 35 +- .../Kokkos_Atomic_Compare_Exchange_Strong.hpp | 34 +- .../core/src/impl/Kokkos_Atomic_Decrement.hpp | 19 + .../core/src/impl/Kokkos_Atomic_Exchange.hpp | 32 + .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp | 62 +- .../core/src/impl/Kokkos_Atomic_Fetch_And.hpp | 32 +- .../core/src/impl/Kokkos_Atomic_Fetch_Or.hpp | 32 +- .../core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp | 44 +- .../core/src/impl/Kokkos_Atomic_Increment.hpp | 16 + lib/kokkos/core/src/impl/Kokkos_Core.cpp | 20 +- .../core/src/impl/Kokkos_FunctorAdapter.hpp | 13 +- lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp | 56 - lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp | 59 - .../core/src/impl/Kokkos_HostThreadTeam.cpp | 30 +- .../core/src/impl/Kokkos_HostThreadTeam.hpp | 33 +- .../src/impl/Kokkos_Profiling_Interface.cpp | 102 +- .../src/impl/Kokkos_Profiling_Interface.hpp | 53 +- .../core/src/impl/Kokkos_Rendezvous.cpp | 208 + .../core/src/impl/Kokkos_Rendezvous.hpp | 87 + lib/kokkos/core/src/impl/Kokkos_Serial.cpp | 4 +- .../core/src/impl/Kokkos_Serial_Task.cpp | 4 +- .../core/src/impl/Kokkos_Serial_Task.hpp | 2 +- .../impl/Kokkos_Serial_WorkGraphPolicy.hpp | 102 + .../core/src/impl/Kokkos_SharedAlloc.cpp | 24 +- .../core/src/impl/Kokkos_SharedAlloc.hpp | 16 +- lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp | 210 + ...okkos_spinwait.hpp => Kokkos_Spinwait.hpp} | 17 + lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp | 606 +- .../core/src/impl/Kokkos_TaskQueue_impl.hpp | 86 +- lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp | 14 +- lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp | 21 + .../core/src/impl/Kokkos_ViewMapping.hpp | 137 +- lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp | 12 +- lib/kokkos/core/src/impl/Kokkos_spinwait.cpp | 183 - lib/kokkos/core/unit_test/CMakeLists.txt | 6 + lib/kokkos/core/unit_test/Makefile | 8 +- lib/kokkos/core/unit_test/TestAggregate.hpp | 2 +- .../unit_test/TestDefaultDeviceTypeInit.hpp | 21 +- lib/kokkos/core/unit_test/TestMDRange.hpp | 882 +- lib/kokkos/core/unit_test/TestMemoryPool.hpp | 228 +- lib/kokkos/core/unit_test/TestRange.hpp | 25 + lib/kokkos/core/unit_test/TestResize.hpp | 140 + .../core/unit_test/TestTaskScheduler.hpp | 32 +- lib/kokkos/core/unit_test/TestTeamVector.hpp | 12 + lib/kokkos/core/unit_test/TestTile.hpp | 2 +- lib/kokkos/core/unit_test/TestUniqueToken.hpp | 138 + .../unit_test/TestViewCtorPropEmbeddedDim.hpp | 160 + .../core/unit_test/TestViewMapping_a.hpp | 114 +- lib/kokkos/core/unit_test/TestViewSubview.hpp | 224 +- lib/kokkos/core/unit_test/TestWorkGraph.hpp | 172 + lib/kokkos/core/unit_test/UnitTestMain.cpp | 1 + .../core/unit_test/UnitTestMainInit.cpp | 2 + .../core/unit_test/cuda/TestCuda_Other.cpp | 2 + .../unit_test/cuda/TestCuda_UniqueToken.cpp | 46 + .../unit_test/cuda/TestCuda_WorkGraph.cpp | 45 + .../default/TestDefaultDeviceTypeResize.cpp | 57 + .../core/unit_test/openmp/TestOpenMP.hpp | 19 +- .../unit_test/openmp/TestOpenMP_Other.cpp | 90 + .../openmp/TestOpenMP_UniqueToken.cpp | 46 + .../unit_test/openmp/TestOpenMP_WorkGraph.cpp | 45 + .../unit_test/serial/TestSerial_Other.cpp | 2 + .../unit_test/serial/TestSerial_WorkGraph.cpp | 45 + .../unit_test/threads/TestThreads_Other.cpp | 2 + .../threads/TestThreads_WorkGraph.cpp | 45 + lib/kokkos/example/cmake_build/CMakeLists.txt | 2 + lib/kokkos/example/feint/main.cpp | 22 +- .../example/global_2_local_ids/G2L_Main.cpp | 11 +- lib/kokkos/example/grow_array/main.cpp | 2 +- .../example/tutorial/03_simple_view/Makefile | 1 + .../example/tutorial/Advanced_Views/Makefile | 86 +- .../example/tutorial/Algorithms/Makefile | 12 +- .../Hierarchical_Parallelism/Makefile | 60 +- lib/kokkos/example/tutorial/Makefile | 132 +- .../tutorial/launch_bounds/CMakeLists.txt | 10 + .../example/tutorial/launch_bounds/Makefile | 56 + .../launch_bounds/launch_bounds_reduce.cpp | 173 + lib/kokkos/generate_makefile.bash | 191 +- lib/kokkos/tpls/gtest/gtest/LICENSE | 28 + lib/kokkos/tpls/gtest/gtest/README | 13 + lib/kokkos/tpls/gtest/gtest/gtest-all.cc | 9594 ++++++++ lib/kokkos/tpls/gtest/gtest/gtest-test-part.h | 1 + lib/kokkos/tpls/gtest/gtest/gtest.h | 20065 ++++++++++++++++ 171 files changed, 44039 insertions(+), 2807 deletions(-) create mode 100644 lib/kokkos/benchmarks/policy_performance/Makefile create mode 100644 lib/kokkos/benchmarks/policy_performance/main.cpp create mode 100644 lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp create mode 100755 lib/kokkos/benchmarks/policy_performance/script_basic_testing.sh create mode 100755 lib/kokkos/benchmarks/policy_performance/script_sample_usage.sh create mode 100755 lib/kokkos/bin/hpcbind create mode 100755 lib/kokkos/bin/kokkos-bind create mode 100755 lib/kokkos/bin/runtest create mode 100644 lib/kokkos/config/query_cuda_arch.cpp create mode 100644 lib/kokkos/containers/unit_tests/TestViewCtorPropEmbeddedDim.hpp create mode 100644 lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile_Refactor.hpp create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.cpp create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.hpp create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp create mode 100644 lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp create mode 100644 lib/kokkos/core/src/Kokkos_Crs.hpp create mode 100644 lib/kokkos/core/src/Kokkos_MasterLock.hpp create mode 100644 lib/kokkos/core/src/Kokkos_UniqueToken.hpp create mode 100644 lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp create mode 100644 lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp create mode 100644 lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp create mode 100644 lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp create mode 100644 lib/kokkos/core/src/impl/Kokkos_Rendezvous.cpp create mode 100644 lib/kokkos/core/src/impl/Kokkos_Rendezvous.hpp create mode 100644 lib/kokkos/core/src/impl/Kokkos_Serial_WorkGraphPolicy.hpp create mode 100644 lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp rename lib/kokkos/core/src/impl/{Kokkos_spinwait.hpp => Kokkos_Spinwait.hpp} (82%) delete mode 100644 lib/kokkos/core/src/impl/Kokkos_spinwait.cpp create mode 100644 lib/kokkos/core/unit_test/TestResize.hpp create mode 100644 lib/kokkos/core/unit_test/TestUniqueToken.hpp create mode 100644 lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp create mode 100644 lib/kokkos/core/unit_test/TestWorkGraph.hpp create mode 100644 lib/kokkos/core/unit_test/cuda/TestCuda_UniqueToken.cpp create mode 100644 lib/kokkos/core/unit_test/cuda/TestCuda_WorkGraph.cpp create mode 100644 lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp create mode 100644 lib/kokkos/core/unit_test/openmp/TestOpenMP_UniqueToken.cpp create mode 100644 lib/kokkos/core/unit_test/openmp/TestOpenMP_WorkGraph.cpp create mode 100644 lib/kokkos/core/unit_test/serial/TestSerial_WorkGraph.cpp create mode 100644 lib/kokkos/core/unit_test/threads/TestThreads_WorkGraph.cpp create mode 100644 lib/kokkos/example/tutorial/launch_bounds/CMakeLists.txt create mode 100644 lib/kokkos/example/tutorial/launch_bounds/Makefile create mode 100644 lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp create mode 100644 lib/kokkos/tpls/gtest/gtest/LICENSE create mode 100644 lib/kokkos/tpls/gtest/gtest/README create mode 100644 lib/kokkos/tpls/gtest/gtest/gtest-all.cc create mode 120000 lib/kokkos/tpls/gtest/gtest/gtest-test-part.h create mode 100644 lib/kokkos/tpls/gtest/gtest/gtest.h diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index acb54ff22f..3fe9e46111 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,46 @@ # Change Log +## [2.03.13](https://github.com/kokkos/kokkos/tree/2.03.13) (2017-07-27) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.05...2.03.13) + +**Implemented enhancements:** + +- Disallow enabling both OpenMP and Threads in the same executable [\#406](https://github.com/kokkos/kokkos/issues/406) +- Make Kokkos::OpenMP respect OMP environment even if hwloc is available [\#630](https://github.com/kokkos/kokkos/issues/630) +- Improve Atomics Performance on KNL/Broadwell where PREFETCHW/RFO is Available [\#898](https://github.com/kokkos/kokkos/issues/898) +- Kokkos::resize should test whether dimensions have changed before resizing [\#904](https://github.com/kokkos/kokkos/issues/904) +- Develop performance-regression/acceptance tests [\#737](https://github.com/kokkos/kokkos/issues/737) +- Make the deep\_copy Profiling hook a start/end system [\#890](https://github.com/kokkos/kokkos/issues/890) +- Add deep\_copy Profiling hook [\#843](https://github.com/kokkos/kokkos/issues/843) +- Append tag name to parallel construct name for Profiling [\#842](https://github.com/kokkos/kokkos/issues/842) +- Add view label to `View bounds error` message for CUDA backend [\#870](https://github.com/kokkos/kokkos/issues/870) +- Disable printing the loaded profiling library [\#824](https://github.com/kokkos/kokkos/issues/824) +- "Declared but never referenced" warnings [\#853](https://github.com/kokkos/kokkos/issues/853) +- Warnings about lock\_address\_cuda\_space [\#852](https://github.com/kokkos/kokkos/issues/852) +- WorkGraph execution policy [\#771](https://github.com/kokkos/kokkos/issues/771) +- Simplify makefiles by guarding compilation with appropriate KOKKOS\_ENABLE\_\#\#\# macros [\#716](https://github.com/kokkos/kokkos/issues/716) +- Cmake build: wrong include install directory [\#668](https://github.com/kokkos/kokkos/issues/668) +- Derived View type and allocation [\#566](https://github.com/kokkos/kokkos/issues/566) +- Fix Compiler warnings when compiling core unit tests for Cuda [\#214](https://github.com/kokkos/kokkos/issues/214) + +**Fixed bugs:** + +- Out-of-bounds read in Kokkos\_Layout.hpp [\#975](https://github.com/kokkos/kokkos/issues/975) +- CudaClang: Fix failing test with Clang 4.0 [\#941](https://github.com/kokkos/kokkos/issues/941) +- Respawn when memory pool allocation fails \(not available memory\) [\#940](https://github.com/kokkos/kokkos/issues/940) +- Memory pool aborts on zero allocation request, returns NULL for \< minimum [\#939](https://github.com/kokkos/kokkos/issues/939) +- Error with TaskScheduler query of underlying memory pool [\#917](https://github.com/kokkos/kokkos/issues/917) +- Profiling::\*Callee static variables declared in header [\#863](https://github.com/kokkos/kokkos/issues/863) +- calling \*Space::name\(\) causes compile error [\#862](https://github.com/kokkos/kokkos/issues/862) +- bug in Profiling::deallocateData [\#860](https://github.com/kokkos/kokkos/issues/860) +- task\_depend test failing, CUDA 8.0 + Pascal + RDC [\#829](https://github.com/kokkos/kokkos/issues/829) +- \[develop branch\] Standalone cmake issues [\#826](https://github.com/kokkos/kokkos/issues/826) +- Kokkos CUDA failes to compile with OMPI\_CXX and MPICH\_CXX wrappers [\#776](https://github.com/kokkos/kokkos/issues/776) +- Task Team reduction on Pascal [\#767](https://github.com/kokkos/kokkos/issues/767) +- CUDA stack overflow with TaskDAG test [\#758](https://github.com/kokkos/kokkos/issues/758) +- TeamVector test on Cuda [\#670](https://github.com/kokkos/kokkos/issues/670) +- Clang 4.0 Cuda Build broken again [\#560](https://github.com/kokkos/kokkos/issues/560) + ## [2.03.05](https://github.com/kokkos/kokkos/tree/2.03.05) (2017-05-27) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.00...2.03.05) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index 24cd772e00..acb6c36134 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -33,6 +33,7 @@ KOKKOS_INTERNAL_USE_LIBRT := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "lib KOKKOS_INTERNAL_USE_MEMKIND := $(strip $(shell echo $(KOKKOS_USE_TPLS) | grep "experimental_memkind" | wc -l)) # Check for advanced settings. +KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "compiler_warnings" | wc -l)) KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "aggressive_vectorization" | wc -l)) KOKKOS_INTERNAL_DISABLE_PROFILING := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_profiling" | wc -l)) KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(strip $(shell echo $(KOKKOS_OPTIONS) | grep "disable_dualview_modify_check" | wc -l)) @@ -78,6 +79,12 @@ KOKKOS_INTERNAL_COMPILER_PGI := $(strip $(shell $(CXX) --version 2 KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2>&1 | grep XL | wc -l)) KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l)) KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(CXX) --version 2>&1 | grep nvcc | wc -l)) +ifneq ($(OMPI_CXX),) + KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(OMPI_CXX) --version 2>&1 | grep nvcc | wc -l)) +endif +ifneq ($(MPICH_CXX),) + KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell $(MPICH_CXX) --version 2>&1 | grep nvcc | wc -l)) +endif KOKKOS_INTERNAL_COMPILER_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep clang | wc -l)) KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version 2>&1 | grep "apple-darwin" | wc -l)) ifneq ($(OMPI_CXX),) @@ -111,6 +118,36 @@ ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) endif endif +# Set compiler warnings flags. +ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + # TODO check if PGI accepts GNU style warnings + KOKKOS_INTERNAL_COMPILER_WARNINGS = + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1) + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_XL), 1) + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) + # TODO check if cray accepts GNU style warnings + KOKKOS_INTERNAL_COMPILER_WARNINGS = + else + #gcc + KOKKOS_INTERNAL_COMPILER_WARNINGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wignored-qualifiers -Wempty-body -Wclobbered -Wuninitialized + endif + endif + endif + endif + endif +else + KOKKOS_INTERNAL_COMPILER_WARNINGS = +endif + # Set OpenMP flags. ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) KOKKOS_INTERNAL_OPENMP_FLAG := -mp @@ -162,6 +199,7 @@ endif # Intel based. KOKKOS_INTERNAL_USE_ARCH_KNC := $(strip $(shell echo $(KOKKOS_ARCH) | grep KNC | wc -l)) +KOKKOS_INTERNAL_USE_ARCH_WSM := $(strip $(shell echo $(KOKKOS_ARCH) | grep WSM | wc -l)) KOKKOS_INTERNAL_USE_ARCH_SNB := $(strip $(shell echo $(KOKKOS_ARCH) | grep SNB | wc -l)) KOKKOS_INTERNAL_USE_ARCH_HSW := $(strip $(shell echo $(KOKKOS_ARCH) | grep HSW | wc -l)) KOKKOS_INTERNAL_USE_ARCH_BDW := $(strip $(shell echo $(KOKKOS_ARCH) | grep BDW | wc -l)) @@ -229,13 +267,14 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_ KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(strip $(shell echo $(KOKKOS_ARCH) | grep AMDAVX | wc -l)) # Any AVX? +KOKKOS_INTERNAL_USE_ARCH_SSE42 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM) | bc )) KOKKOS_INTERNAL_USE_ARCH_AVX := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_AMDAVX) | bc )) KOKKOS_INTERNAL_USE_ARCH_AVX2 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW) | bc )) KOKKOS_INTERNAL_USE_ARCH_AVX512MIC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNL) | bc )) KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) # Decide what ISA level we are able to support. -KOKKOS_INTERNAL_USE_ISA_X86_64 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_KNL)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) +KOKKOS_INTERNAL_USE_ISA_X86_64 := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM)+$(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_KNL)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) KOKKOS_INTERNAL_USE_ISA_KNC := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNC) | bc )) KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc )) @@ -243,7 +282,7 @@ KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ KOKKOS_INTERNAL_USE_TM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc )) # Incompatible flags? -KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_ARM)>1" | bc )) +KOKKOS_INTERNAL_USE_ARCH_MULTIHOST := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_SSE42)+$(KOKKOS_INTERNAL_USE_ARCH_AVX)+$(KOKKOS_INTERNAL_USE_ARCH_AVX2)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512MIC)+$(KOKKOS_INTERNAL_USE_ARCH_AVX512XEON)+$(KOKKOS_INTERNAL_USE_ARCH_KNC)+$(KOKKOS_INTERNAL_USE_ARCH_IBM)+$(KOKKOS_INTERNAL_USE_ARCH_ARM)>1" | bc )) KOKKOS_INTERNAL_USE_ARCH_MULTIGPU := $(strip $(shell echo "$(KOKKOS_INTERNAL_USE_ARCH_NVIDIA)>1" | bc)) ifeq ($(KOKKOS_INTERNAL_USE_ARCH_MULTIHOST), 1) @@ -257,12 +296,10 @@ endif KOKKOS_CPPFLAGS = -I./ -I$(KOKKOS_PATH)/core/src -I$(KOKKOS_PATH)/containers/src -I$(KOKKOS_PATH)/algorithms/src -# No warnings: KOKKOS_CXXFLAGS = -# INTEL and CLANG warnings: -#KOKKOS_CXXFLAGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized -# GCC warnings: -#KOKKOS_CXXFLAGS = -Wall -Wshadow -pedantic -Wsign-compare -Wtype-limits -Wuninitialized -Wignored-qualifiers -Wempty-body -Wclobbered +ifeq ($(KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS), 1) + KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_COMPILER_WARNINGS) +endif KOKKOS_LIBS = -lkokkos -ldl KOKKOS_LDFLAGS = -L$(shell pwd) @@ -486,6 +523,28 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV8_THUNDERX), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_ARCH_SSE42), 1) + tmp := $(shell echo "\#define KOKKOS_ARCH_SSE42 1" >> KokkosCore_config.tmp ) + + ifeq ($(KOKKOS_INTERNAL_COMPILER_INTEL), 1) + KOKKOS_CXXFLAGS += -xSSE4.2 + KOKKOS_LDFLAGS += -xSSE4.2 + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1) + + else + ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1) + KOKKOS_CXXFLAGS += -tp=nehalem + KOKKOS_LDFLAGS += -tp=nehalem + else + # Assume that this is a really a GNU compiler. + KOKKOS_CXXFLAGS += -msse4.2 + KOKKOS_LDFLAGS += -msse4.2 + endif + endif + endif +endif + ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX), 1) tmp := $(shell echo "\#define KOKKOS_ARCH_AVX 1" >> KokkosCore_config.tmp ) @@ -689,7 +748,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif endif -KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h) +KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h 2>&1) ifeq ($(KOKKOS_INTERNAL_LS_CONFIG), KokkosCore_config.h) KOKKOS_INTERNAL_NEW_CONFIG := $(strip $(shell diff KokkosCore_config.h KokkosCore_config.tmp | grep define | wc -l)) else diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index 3cb52a04cd..a9341a907c 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -20,8 +20,10 @@ Kokkos_TaskQueue.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Ta $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_TaskQueue.cpp Kokkos_HostThreadTeam.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostThreadTeam.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostThreadTeam.cpp -Kokkos_spinwait.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_spinwait.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_spinwait.cpp +Kokkos_Spinwait.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Spinwait.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Spinwait.cpp +Kokkos_Rendezvous.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Rendezvous.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Rendezvous.cpp Kokkos_Profiling_Interface.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_Profiling_Interface.cpp Kokkos_SharedAlloc.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_SharedAlloc.cpp @@ -36,6 +38,8 @@ Kokkos_CudaSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cu $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp Kokkos_Cuda_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Task.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Task.cpp +Kokkos_Cuda_Locks.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Locks.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Locks.cpp endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) diff --git a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp index 1e7ee68549..c2c118ce1a 100644 --- a/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp +++ b/lib/kokkos/algorithms/unit_tests/TestOpenMP.cpp @@ -61,14 +61,19 @@ protected: { std::cout << std::setprecision(5) << std::scientific; - unsigned threads_count = omp_get_max_threads(); + int threads_count = 0; + #pragma omp parallel + { + #pragma omp atomic + ++threads_count; + } - if ( Kokkos::hwloc::available() ) { - threads_count = Kokkos::hwloc::get_available_numa_count() * - Kokkos::hwloc::get_available_cores_per_numa(); + if (threads_count > 3) { + threads_count /= 2; } Kokkos::OpenMP::initialize( threads_count ); + Kokkos::OpenMP::print_configuration( std::cout ); } static void TearDownTestCase() diff --git a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp index 9cf02f74b4..2771f1793d 100644 --- a/lib/kokkos/algorithms/unit_tests/TestRandom.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestRandom.hpp @@ -1,12 +1,12 @@ //@HEADER // ************************************************************************ -// +// // Kokkos v. 2.0 // Copyright (2014) Sandia Corporation -// +// // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, // the U.S. Government retains certain rights in this software. -// +// // Redistribution and use in source and binary forms, with or without // modification, are permitted provided that the following conditions are // met: @@ -35,7 +35,7 @@ // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // // Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) -// +// // ************************************************************************ //@HEADER @@ -283,12 +283,12 @@ struct test_random_scalar { RandomGenerator& pool, unsigned int num_draws) { - using std::cerr; + using std::cout; using std::endl; using Kokkos::parallel_reduce; { - cerr << " -- Testing randomness properties" << endl; + cout << " -- Testing randomness properties" << endl; RandomProperties result; typedef test_random_functor functor_type; @@ -307,7 +307,7 @@ struct test_random_scalar { ( 1.5*tolerance > variance_eps)) ? 1:0; pass_covar = ((-2.0*tolerance < covariance_eps) && ( 2.0*tolerance > covariance_eps)) ? 1:0; - cerr << "Pass: " << pass_mean + cout << "Pass: " << pass_mean << " " << pass_var << " " << mean_eps << " " << variance_eps @@ -315,7 +315,7 @@ struct test_random_scalar { << " || " << tolerance << endl; } { - cerr << " -- Testing 1-D histogram" << endl; + cout << " -- Testing 1-D histogram" << endl; RandomProperties result; typedef test_histogram1d_functor functor_type; @@ -335,7 +335,7 @@ struct test_random_scalar { pass_hist1d_covar = ((-0.06 < covariance_eps) && ( 0.06 > covariance_eps)) ? 1:0; - cerr << "Density 1D: " << mean_eps + cout << "Density 1D: " << mean_eps << " " << variance_eps << " " << (result.covariance/HIST_DIM1D/HIST_DIM1D) << " || " << tolerance @@ -348,7 +348,7 @@ struct test_random_scalar { << endl; } { - cerr << " -- Testing 3-D histogram" << endl; + cout << " -- Testing 3-D histogram" << endl; RandomProperties result; typedef test_histogram3d_functor functor_type; @@ -368,7 +368,7 @@ struct test_random_scalar { pass_hist3d_covar = ((-tolerance < covariance_eps) && ( tolerance > covariance_eps)) ? 1:0; - cerr << "Density 3D: " << mean_eps + cout << "Density 3D: " << mean_eps << " " << variance_eps << " " << result.covariance/HIST_DIM1D/HIST_DIM1D << " || " << tolerance @@ -381,18 +381,18 @@ struct test_random_scalar { template void test_random(unsigned int num_draws) { - using std::cerr; + using std::cout; using std::endl; typename test_random_functor::type_1d density_1d("D1d"); typename test_random_functor::type_3d density_3d("D3d"); uint64_t ticks = std::chrono::high_resolution_clock::now().time_since_epoch().count(); - cerr << "Test Seed:" << ticks << endl; + cout << "Test Seed:" << ticks << endl; RandomGenerator pool(ticks); - cerr << "Test Scalar=int" << endl; + cout << "Test Scalar=int" << endl; test_random_scalar test_int(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_int.pass_mean,1); ASSERT_EQ( test_int.pass_var,1); @@ -406,7 +406,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=unsigned int" << endl; + cout << "Test Scalar=unsigned int" << endl; test_random_scalar test_uint(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_uint.pass_mean,1); ASSERT_EQ( test_uint.pass_var,1); @@ -420,7 +420,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=int64_t" << endl; + cout << "Test Scalar=int64_t" << endl; test_random_scalar test_int64(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_int64.pass_mean,1); ASSERT_EQ( test_int64.pass_var,1); @@ -434,7 +434,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=uint64_t" << endl; + cout << "Test Scalar=uint64_t" << endl; test_random_scalar test_uint64(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_uint64.pass_mean,1); ASSERT_EQ( test_uint64.pass_var,1); @@ -448,7 +448,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=float" << endl; + cout << "Test Scalar=float" << endl; test_random_scalar test_float(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_float.pass_mean,1); ASSERT_EQ( test_float.pass_var,1); @@ -462,7 +462,7 @@ void test_random(unsigned int num_draws) deep_copy(density_1d,0); deep_copy(density_3d,0); - cerr << "Test Scalar=double" << endl; + cout << "Test Scalar=double" << endl; test_random_scalar test_double(density_1d,density_3d,pool,num_draws); ASSERT_EQ( test_double.pass_mean,1); ASSERT_EQ( test_double.pass_var,1); diff --git a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp index f952ab3db5..9e75b580bc 100644 --- a/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp +++ b/lib/kokkos/algorithms/unit_tests/UnitTestMain.cpp @@ -1,13 +1,13 @@ /* //@HEADER // ************************************************************************ -// +// // Kokkos v. 2.0 // Copyright (2014) Sandia Corporation -// +// // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, // the U.S. Government retains certain rights in this software. -// +// // Redistribution and use in source and binary forms, with or without // modification, are permitted provided that the following conditions are // met: @@ -36,7 +36,7 @@ // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. // // Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) -// +// // ************************************************************************ //@HEADER */ diff --git a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp index f545247212..8db5ce0eb5 100644 --- a/lib/kokkos/benchmarks/bytes_and_flops/main.cpp +++ b/lib/kokkos/benchmarks/bytes_and_flops/main.cpp @@ -44,12 +44,13 @@ #include #include #include +#include int main(int argc, char* argv[]) { Kokkos::initialize(); - - if(argc<10) { + + if(argc<10) { printf("Arguments: N K R D U F T S\n"); printf(" P: Precision (1==float, 2==double)\n"); printf(" N,K: dimensions of the 2D array to allocate\n"); @@ -68,7 +69,7 @@ int main(int argc, char* argv[]) { Kokkos::finalize(); return 0; } - + int P = atoi(argv[1]); int N = atoi(argv[2]); @@ -80,7 +81,7 @@ int main(int argc, char* argv[]) { int T = atoi(argv[8]); int S = atoi(argv[9]); - if(U>8) {printf("U must be 1-8\n"); return 0;} + if(U>8) {printf("U must be 1-8\n"); return 0;} if( (D!=1) && (D!=2) && (D!=4) && (D!=8) && (D!=16) && (D!=32)) {printf("D must be one of 1,2,4,8,16,32\n"); return 0;} if( (P!=1) && (P!=2) ) {printf("P must be one of 1,2\n"); return 0;} diff --git a/lib/kokkos/benchmarks/gather/main.cpp b/lib/kokkos/benchmarks/gather/main.cpp index 161c6f2091..88eb0493c1 100644 --- a/lib/kokkos/benchmarks/gather/main.cpp +++ b/lib/kokkos/benchmarks/gather/main.cpp @@ -44,11 +44,11 @@ #include #include #include +#include int main(int argc, char* argv[]) { Kokkos::initialize(argc,argv); - if(argc<8) { printf("Arguments: S N K D\n"); printf(" S: Scalar Type Size (1==float, 2==double, 4=complex)\n"); diff --git a/lib/kokkos/benchmarks/policy_performance/Makefile b/lib/kokkos/benchmarks/policy_performance/Makefile new file mode 100644 index 0000000000..13aef3209c --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/Makefile @@ -0,0 +1,44 @@ +KOKKOS_PATH = ../.. +SRC = $(wildcard *.cpp) + +default: build + echo "Start Build" + +ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES))) +CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper +CXXFLAGS = -O3 -g +LINK = ${CXX} +LINKFLAGS = +EXE = policy_performance.cuda +KOKKOS_DEVICES = "Cuda,OpenMP" +KOKKOS_ARCH = "SNB,Kepler35" +KOKKOS_CUDA_OPTIONS+=enable_lambda +else +CXX = g++ +CXXFLAGS = -O3 -g -Wall -Werror +LINK = ${CXX} +LINKFLAGS = +EXE = policy_performance.host +KOKKOS_DEVICES = "OpenMP" +KOKKOS_ARCH = "SNB" +endif + +DEPFLAGS = -M + +OBJ = $(SRC:.cpp=.o) +LIB = + +include $(KOKKOS_PATH)/Makefile.kokkos + +build: $(EXE) + +$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE) + +clean: kokkos-clean + rm -f *.o *.cuda *.host + +# Compilation rules + +%.o:%.cpp $(KOKKOS_CPP_DEPENDS) main.cpp policy_perf_test.hpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< diff --git a/lib/kokkos/benchmarks/policy_performance/main.cpp b/lib/kokkos/benchmarks/policy_performance/main.cpp new file mode 100644 index 0000000000..b0ed9bb512 --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/main.cpp @@ -0,0 +1,170 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include "policy_perf_test.hpp" + +int main(int argc, char* argv[] ) { + Kokkos::initialize(argc,argv); + + if(argc<10) { + printf(" Ten arguments are needed to run this program:\n"); + printf(" (1)team_range, (2)thread_range, (3)vector_range, (4)outer_repeat, (5)thread_repeat, (6)vector_repeat, (7)team_size, (8)vector_size, (9)schedule, (10)test_type\n"); + printf(" team_range: number of teams (league_size)\n"); + printf(" thread_range: range for nested TeamThreadRange parallel_*\n"); + printf(" vector_range: range for nested ThreadVectorRange parallel_*\n"); + printf(" outer_repeat: number of repeats for outer parallel_* call\n"); + printf(" thread_repeat: number of repeats for TeamThreadRange parallel_* call\n"); + printf(" vector_repeat: number of repeats for ThreadVectorRange parallel_* call\n"); + printf(" team_size: number of team members (team_size)\n"); + printf(" vector_size: desired vectorization (if possible)\n"); + printf(" schedule: 1 == Static 2 == Dynamic\n"); + printf(" test_type: 3-digit code XYZ for testing (nested) parallel_*\n"); + printf(" code key: XYZ X in {1,2,3,4,5}, Y in {0,1,2}, Z in {0,1,2}\n"); + printf(" TeamPolicy:\n"); + printf(" X: 0 = none (never used, makes no sense); 1 = parallel_for; 2 = parallel_reduce\n"); + printf(" Y: 0 = none; 1 = parallel_for; 2 = parallel_reduce\n"); + printf(" Z: 0 = none; 1 = parallel_for; 2 = parallel_reduce\n"); + printf(" RangePolicy:\n"); + printf(" X: 3 = parallel_for; 4 = parallel_reduce; 5 = parallel_scan\n"); + printf(" Y: 0 = none\n"); + printf(" Z: 0 = none\n"); + printf(" Example Input:\n"); + printf(" 100000 32 32 100 100 100 8 1 1 100\n"); + Kokkos::finalize(); + return 0; + } + + int team_range = atoi(argv[1]); + int thread_range = atoi(argv[2]); + int vector_range = atoi(argv[3]); + + int outer_repeat = atoi(argv[4]); + int thread_repeat = atoi(argv[5]); + int vector_repeat = atoi(argv[6]); + + int team_size = atoi(argv[7]); + int vector_size = atoi(argv[8]); + int schedule = atoi(argv[9]); + int test_type = atoi(argv[10]); + + int disable_verbose_output = 0; + if ( argc > 11 ) { + disable_verbose_output = atoi(argv[11]); + } + + if ( schedule != 1 && schedule != 2 ) { + printf("schedule: %d\n", schedule); + printf("Options for schedule are: 1 == Static 2 == Dynamic\n"); + Kokkos::finalize(); + return -1; + } + + if ( test_type != 100 && test_type != 110 && test_type != 111 && test_type != 112 && test_type != 120 && test_type != 121 && test_type != 122 + && test_type != 200 && test_type != 210 && test_type != 211 && test_type != 212 && test_type != 220 && test_type != 221 && test_type != 222 + && test_type != 300 && test_type != 400 && test_type != 500 + ) + { + printf("Incorrect test_type option\n"); + Kokkos::finalize(); + return -2; + } + + double result = 0.0; + + Kokkos::parallel_reduce( "parallel_reduce warmup", Kokkos::TeamPolicy<>(10,1), + KOKKOS_LAMBDA(const Kokkos::TeamPolicy<>::member_type team, double& lval) { + lval += 1; + }, result); + + typedef Kokkos::View view_type_1d; + typedef Kokkos::View view_type_2d; + typedef Kokkos::View view_type_3d; + + // Allocate view without initializing + // Call a 'warmup' test with 1 repeat - this will initialize the corresponding view appropriately for test and should obey first-touch etc + // Second call to test is the one we actually care about and time + view_type_1d v_1( Kokkos::ViewAllocateWithoutInitializing("v_1"), team_range*team_size); + view_type_2d v_2( Kokkos::ViewAllocateWithoutInitializing("v_2"), team_range*team_size, thread_range); + view_type_3d v_3( Kokkos::ViewAllocateWithoutInitializing("v_3"), team_range*team_size, thread_range, vector_range); + + double result_computed = 0.0; + double result_expect = 0.0; + double time = 0.0; + + if(schedule==1) { + if ( test_type != 500 ) { + // warmup - no repeat of loops + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + else { + // parallel_scan: initialize 1d view for parallel_scan + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,100,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + } + if(schedule==2) { + if ( test_type != 500 ) { + // warmup - no repeat of loops + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + else { + // parallel_scan: initialize 1d view for parallel_scan + test_policy,int>(team_range,thread_range,vector_range,1,1,1,team_size,vector_size,100,v_1,v_2,v_3,result_computed,result_expect,time); + test_policy,int>(team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,test_type,v_1,v_2,v_3,result_computed,result_expect,time); + } + } + + if ( disable_verbose_output == 0 ) { + printf("%7i %4i %2i %9i %4i %4i %4i %2i %1i %3i %e %e %lf\n",team_range,thread_range,vector_range,outer_repeat,thread_repeat,vector_repeat,team_size,vector_size,schedule,test_type,result_computed,result_expect,time); + } + else { + printf("%lf\n",time); + } + + Kokkos::finalize(); + + return 0; +} diff --git a/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp new file mode 100644 index 0000000000..8c79f3b88d --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/policy_perf_test.hpp @@ -0,0 +1,354 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact H. Carter Edwards (hcedwar@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +template < class ViewType > +struct ParallelScanFunctor { + using value_type = double; + ViewType v; + + ParallelScanFunctor( const ViewType & v_ ) + : v(v_) + {} + + KOKKOS_INLINE_FUNCTION + void operator()( const int idx, value_type& val, const bool& final ) const + { + // inclusive scan + val += v(idx); + if ( final ) { + v(idx) = val; + } + } +}; + +template +void test_policy(int team_range, int thread_range, int vector_range, + int outer_repeat, int thread_repeat, int inner_repeat, + int team_size, int vector_size, int test_type, + ViewType1 &v1, ViewType2 &v2, ViewType3 &v3, + double &result, double &result_expect, double &time) { + + typedef Kokkos::TeamPolicy t_policy; + typedef typename t_policy::member_type t_team; + Kokkos::Timer timer; + + for(int orep = 0; orep(v1) +#if 0 + // This does not compile with pre Cuda 8.0 - see Github Issue #913 for explanation + KOKKOS_LAMBDA (const int idx, double& val, const bool& final) { + // inclusive scan + val += v1(idx); + if ( final ) { + v1(idx) = val; + } + } +#endif + ); + // result = v1( team_size*team_range - 1 ); // won't work with Cuda - need to copy result back to host to print + // result_expect = 0.5*(team_size*team_range)*(team_size*team_range-1); + } + + } // end outer for loop + + time = timer.seconds(); +} //end test_policy diff --git a/lib/kokkos/benchmarks/policy_performance/script_basic_testing.sh b/lib/kokkos/benchmarks/policy_performance/script_basic_testing.sh new file mode 100755 index 0000000000..e621fffbd4 --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/script_basic_testing.sh @@ -0,0 +1,53 @@ +#!/bin/bash + +# Script to check policy_perf_test code works with each possible combo of options + +echo "Performance test results for parallel_reduce code computing sum of sequence [0,N) with various (nested) policies" + +EXECUTABLE=policy_performance + +TEAMRANGE=1000 +THREADRANGE=4 +VECTORRANGE=32 +TEAMSIZE=4 +VECTORSIZE=1 +OREPEAT=1 +MREPEAT=1 +IREPEAT=1 +SCHEDULE=1 + +SUFFIX=host +if [ -e $EXECUTABLE.$SUFFIX ] +then +SCHEDULE=1 +echo "Host tests Static schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done + +SCHEDULE=2 +echo "Host tests Dynamic schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done +fi + +SUFFIX=cuda +if [ -e $EXECUTABLE.$SUFFIX ] +then +SCHEDULE=1 +echo "Cuda tests Static schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done + +SCHEDULE=2 +echo "Cuda tests Dynamic schedule" +for CODE in {100,110,111,112,120,121,122,200,210,211,212,220,221,222,300,400,500} +do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE +done +fi diff --git a/lib/kokkos/benchmarks/policy_performance/script_sample_usage.sh b/lib/kokkos/benchmarks/policy_performance/script_sample_usage.sh new file mode 100755 index 0000000000..f4bfb87f8f --- /dev/null +++ b/lib/kokkos/benchmarks/policy_performance/script_sample_usage.sh @@ -0,0 +1,126 @@ +#!/bin/bash + +# Sample script for benchmarking policy performance + +# Suggested enviroment variables to export prior to executing script: +# KNL: +# OMP_NUM_THREADS=256 KMP_AFFINITY=compact +# Power: +# OMP_NUM_THREADS=64 OMP_PROC_BIND=true + +# Constants and Variables: +# Vary: TEAMSIZE, and THREADRANGE +# for TEAMSIZE in {1,2,4,5,8}; do +# for THREADRANGE in {32,41,1000}; do +# Fixed: TEAMRANGE, VECTORRANGE, VECTORSIZE +# System specific: Adjust REPEAT values to architecture tests are run on + +# Tests +# Static SCHEDULE = 1 +# Tier 1: parallel_for + RangePolicy 300 +# Tier 2: parallel_reduce, parallel_scan + RangePolicy 400 500 +# Tier 3: 'outer' parallel_for with TeamPolicy (nested parallelism) 1XY +# Tier 4: 'outer' parallel_reduce with TeamPolicy (nested parallelism) 2XY +# Dynamic SCHEDULE = 2 +# Tier 5: parallel_for + RangePolicy 300 +# Tier 6: parallel_reduce, parallel_scan + RangePolicy 400 500 +# Tier 7: 'outer' parallel_for with TeamPolicy (nested parallelism) 1XY +# Tier 8: 'outer' parallel_reduce with TeamPolicy (nested parallelism) 2XY + +# Results grouped by: +# 0) SCHEDULE 1) CODE (test) 2) TEAMRANGE 3) TEAMSIZE 4) THREADRANGE + +EXECUTABLE=policy_performance + +# Default defined values +TEAMRANGE=1000 +THREADRANGE=1 +VECTORRANGE=32 +TEAMSIZE=1 +VECTORSIZE=1 +OREPEAT=1 +MREPEAT=1 +IREPEAT=1 +SCHEDULE=1 + +# Host tests +SUFFIX=host +if [ -e $EXECUTABLE.$SUFFIX ]; then +echo "Host" + +for SCHEDULE in {1,2}; do + +# Tier 1 and 2, 5 and 6 +for CODE in {300,400,500}; do + for TEAMSIZE in {1,2,4,5,8}; do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done +done + +# Tier 3, 7 +for CODE in {100,110,111,112,120,121,122}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +# Tier 4, 8 +for CODE in {200,210,211,212,220,221,222}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + OMP_PROC_BIND=true ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +done # end SCHEDULE + +fi # end host + + +# Cuda tests +SUFFIX=cuda +# TEAMRANGE=10000, TEAMSIZE=8 too large +# TEAMRANGE=10000, TEAMSIZE=8, THREADRANGE=1000 too large +if [ -e $EXECUTABLE.$SUFFIX ]; then +echo "Cuda" + +for SCHEDULE in {1,2}; do + +# Reset defaults +TEAMRANGE=1000 +THREADRANGE=1 +VECTORRANGE=32 +TEAMSIZE=1 +VECTORSIZE=1 + +# Tier 1 and 2, 5 and 6 +for CODE in {300,400,500}; do + for TEAMSIZE in {1,2,4,5,8}; do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done +done + +# Tier 3, 7 +for CODE in {100,110,111,112,120,121,122}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +# Tier 4, 8 +for CODE in {200,210,211,212,220,221,222}; do + for TEAMSIZE in {1,2,4,5,8}; do + for THREADRANGE in {32,41,1000}; do + ./$EXECUTABLE.$SUFFIX $TEAMRANGE $THREADRANGE $VECTORRANGE $OREPEAT $MREPEAT $IREPEAT $TEAMSIZE $VECTORSIZE $SCHEDULE $CODE + done + done +done + +done # end SCHEDULE + +fi #end cuda diff --git a/lib/kokkos/bin/hpcbind b/lib/kokkos/bin/hpcbind new file mode 100755 index 0000000000..ca34648780 --- /dev/null +++ b/lib/kokkos/bin/hpcbind @@ -0,0 +1,454 @@ +#!/usr/bin/env bash + +################################################################################ +# Check if hwloc commands exist +################################################################################ +declare -i HPCBIND_HAS_HWLOC=1 +type hwloc-bind >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-distrib >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-ls >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-calc >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +type hwloc-ps >/dev/null 2>&1 +HPCBIND_HAS_HWLOC=$((HPCBIND_HAS_HWLOC & ! $?)) + +if [[ ${HPCBIND_HAS_HWLOC} -eq 0 ]]; then + echo "hwloc not found, no process binding will occur" +fi + +# Get parent cpuset +HPCBIND_HWLOC_PARENT_CPUSET="" +if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then + MY_PID="$BASHPID" + HPCBIND_HWLOC_PARENT_CPUSET=$(hwloc-ps --cpuset | grep "${MY_PID}" | cut -f 2) +fi + +################################################################################ +# Check if nvidia-smi exist +################################################################################ +declare -i HPCBIND_HAS_NVIDIA=0 +type nvidia-smi >/dev/null 2>&1 +HPCBIND_HAS_NVIDIA=$((!$?)) + + +################################################################################ +# Get visible gpu +################################################################################ +declare -i NUM_GPUS=0 +HPCBIND_VISIBLE_GPUS="" +if [[ ${HPCBIND_HAS_NVIDIA} -eq 1 ]]; then + NUM_GPUS=$(nvidia-smi -L | wc -l); + GPU_LIST="$( seq 0 $((NUM_GPUS-1)) )" + HPCBIND_VISIBLE_GPUS=${CUDA_VISIBLE_DEVICES:-${GPU_LIST}} +fi + +declare -i HPCBIND_ENABLE_GPU_MAPPING=$((NUM_GPUS > 0)) + + +################################################################################ +# Get queue id +# supports sbatch, bsub, aprun +################################################################################ +HPCBIND_QUEUE_NAME="" +declare -i HPCBIND_QUEUE_INDEX=0 +declare -i HPCBIND_QUEUE_GPU_MAPPING=0 + +if [[ ! -z "${SLURM_LOCAL_ID}" ]]; then + HPCBIND_QUEUE_GPU_MAPPING=1 + HPCBIND_QUEUE_NAME="sbatch" + HPCBIND_QUEUE_INDEX=${SLURM_LOCAL_ID} +elif [[ ! -z "${LBS_JOBINDEX}" ]]; then + HPCBIND_QUEUE_GPU_MAPPING=1 + HPCBIND_QUEUE_NAME="bsub" + HPCBIND_QUEUE_INDEX=${LBS_JOBINDEX} +elif [[ ! -z "${ALPS_APP_PE}" ]]; then + HPCBIND_QUEUE_GPU_MAPPING=1 + HPCBIND_QUEUE_NAME="aprun" + HPCBIND_QUEUE_INDEX=${ALPS_APP_PE} +fi + + +################################################################################ +# Show help +################################################################################ +function show_help { + local cmd=$(basename "$0") + echo "Usage: ${cmd} -- command ..." + echo " Set the process mask, OMP environment variables and CUDA environment" + echo " variables to sane values if possible. Uses hwloc and nvidia-smi if" + echo " available. Will preserve the current process binding, so it is safe" + echo " to use with a queuing system or mpiexec." + echo "" + echo "Options:" + echo " --no-hwloc-bind Disable binding" + echo " --proc-bind= Set the initial process mask for the script" + echo " LOC can be any valid location argument for" + echo " hwloc-calc Default: all" + echo " --distribute=N Distribute the current cpuset into N partitions" + echo " --distribute-partition=I" + echo " Use the i'th partition (zero based)" + echo " --visible-gpus= Comma separated list of gpu ids" + echo " Default: CUDA_VISIBLE_DEVICES or all gpus in" + echo " sequential order" + echo " --gpu-ignore-queue Ignore queue job id when choosing visible GPU" + echo " --no-gpu-mapping Do not set CUDA_VISIBLE_DEVICES" + echo " --openmp=M.m Set env variables for the given OpenMP version" + echo " Default: 4.0" + echo " --openmp-percent=N Integer percentage of cpuset to use for OpenMP" + echo " threads Default: 100" + echo " --openmp-places= Op=threads|cores|sockets. Default: threads" + echo " --no-openmp-proc-bind Set OMP_PROC_BIND to false and unset OMP_PLACES" + echo " --force-openmp-num-threads=N" + echo " Override logic for selecting OMP_NUM_THREADS" + echo " --force-openmp-proc-bind=" + echo " Override logic for selecting OMP_PROC_BIND" + echo " --no-openmp-nested Set OMP_NESTED to false" + echo " --show-bindings Show the bindings" + echo " --lstopo Show bindings in lstopo without executing a command" + echo " -v|--verbose Show options and relevant environment variables" + echo " -h|--help Show this message" + echo "" + echo "Sample Usage:" + echo " Split the current process cpuset into 4 and use the 3rd partition" + echo " ${cmd} --distribute=4 --distribute-partition=2 -v -- command ..." + echo " Bing the process to all even cores" + echo " ${cmd} --proc-bind=core:even -v -- command ..." + echo " Bind to the first 64 cores and split the current process cpuset into 4" + echo " ${cmd} --proc-bind=core:0-63 --distribute=4 --distribute-partition=0 -- command ..." + echo " skip GPU 0 when mapping visible devices" + echo " ${cmd} --distribute=4 --distribute-partition=0 --visible-gpus=1,2 -v -- command ..." + echo " Display the current bindings" + echo " ${cmd} --proc-bind=numa:0 --show-bindings -- command" + echo " Display the current bindings using lstopo" + echo " ${cmd} --proc-bind=numa:0.core:odd --lstopo" + echo "" +} + + +################################################################################ +# Parse command line arguments +################################################################################ +# Show help if no command line arguments given +if [[ "$#" -eq 0 ]]; then + show_help + exit 0 +fi + +declare -a UNKNOWN_ARGS=() +declare -i HPCBIND_ENABLE_HWLOC_BIND=${HPCBIND_HAS_HWLOC} +declare -i HPCBIND_DISTRIBUTE=1 +declare -i HPCBIND_PARTITION=0 +HPCBIND_PROC_BIND="all" +HPCBIND_OPENMP_VERSION=4.0 +declare -i HPCBIND_OPENMP_PERCENT=100 +HPCBIND_OPENMP_PLACES=${OMP_PLACES:-threads} +declare -i HPCBIND_OPENMP_PROC_BIND=1 +declare -i HPCBIND_OPENMP_FORCE_NUM_THREADS=-1 +HPCBIND_OPENMP_FORCE_PROC_BIND="" +HPCBIND_OPENMP_NESTED=${OMP_NESTED:-true} +declare -i HPCBIND_VERBOSE=0 + +declare -i HPCBIND_SHOW_BINDINGS=0 +declare -i HPCBIND_LSTOPO=0 + +for i in $@; do + case $i in + # number of partitions to create + --no-hwloc-bind) + HPCBIND_ENABLE_HWLOC_BIND=0 + shift + ;; + --proc-bind=*) + HPCBIND_PROC_BIND="${i#*=}" + shift + ;; + --distribute=*) + HPCBIND_DISTRIBUTE="${i#*=}" + shift + ;; + # which partition to use + --distribute-partition=*) + HPCBIND_PARTITION="${i#*=}" + shift + ;; + --visible-gpus=*) + HPCBIND_VISIBLE_GPUS=$(echo "${i#*=}" | tr ',' ' ') + shift + ;; + --gpu-ignore-queue) + HPCBIND_QUEUE_GPU_MAPPING=0 + shift + ;; + --no-gpu-mapping) + HPCBIND_ENABLE_GPU_MAPPING=0 + shift + ;; + --openmp=*) + HPCBIND_OPENMP_VERSION="${i#*=}" + shift + ;; + --openmp-percent=*) + HPCBIND_OPENMP_PERCENT="${i#*=}" + shift + ;; + --openmp-places=*) + HPCBIND_OPENMP_PLACES="${i#*=}" + shift + ;; + --no-openmp-proc-bind) + HPCBIND_OPENMP_PROC_BIND=0 + shift + ;; + --force-openmp-proc-bind=*) + HPCBIND_OPENMP_FORCE_PROC_BIND="${i#*=}" + shift + ;; + --force-openmp-num-threads=*) + HPCBIND_OPENMP_FORCE_NUM_THREADS="${i#*=}" + shift + ;; + --no-openmp-nested) + HPCBIND_OPENMP_NESTED="false" + shift + ;; + --show-bindings) + HPCBIND_VERBOSE=1 + HPCBIND_SHOW_BINDINGS=1 + shift + ;; + --lstopo) + HPCBIND_VERBOSE=1 + HPCBIND_SHOW_BINDINGS=0 + HPCBIND_LSTOPO=1 + shift + ;; + -v|--verbose) + HPCBIND_VERBOSE=1 + shift + ;; + -h|--help) + show_help + exit 0 + ;; + # ignore remaining arguments + --) + shift + break + ;; + # unknown option + *) + UNKNOWN_ARGS+=("$i") + shift + ;; + esac +done + + +################################################################################ +# Check unknown arguments +################################################################################ +if [[ ${#UNKNOWN_ARGS[*]} > 0 ]]; then + echo "Uknown options: ${UNKNOWN_ARGS[*]}" + exit 1 +fi + + +################################################################################ +# Check that visible gpus are valid +################################################################################ +HPCBIND_VISIBLE_GPUS=(${HPCBIND_VISIBLE_GPUS}) +if [[ ${HPCBIND_ENABLE_GPU_MAPPING} -eq 1 ]]; then + for ((i=0; i < ${#HPCBIND_VISIBLE_GPUS[*]}; i++)); do + if [[ ${HPCBIND_VISIBLE_GPUS[$i]} -ge ${NUM_GPUS} || + ${HPCBIND_VISIBLE_GPUS[$i]} -lt 0 ]]; then + echo "Invaild GPU ID ${HPCBIND_VISIBLE_GPUS[$i]}, setting to 0" + HPCBIND_VISIBLE_GPUS[$i]=0; + fi + done + NUM_GPUS=${#HPCBIND_VISIBLE_GPUS[@]} +fi + + +################################################################################ +# Check OpenMP percent +################################################################################ +if [[ ${HPCBIND_OPENMP_PERCENT} -lt 1 ]]; then + echo "OpenMP percent < 1, setting to 1" + HPCBIND_OPENMP_PERCENT=1 +elif [[ ${HPCBIND_OPENMP_PERCENT} -gt 100 ]]; then + echo "OpenMP percent > 100, setting to 100" + HPCBIND_OPENMP_PERCENT=100 +fi + +################################################################################ +# Check distribute +################################################################################ +if [[ ${HPCBIND_DISTRIBUTE} -le 0 ]]; then + echo "Invalid input for distribute, changing distribute to 1" + HPCBIND_DISTRIBUTE=1 +fi + +if [[ ${HPCBIND_PARTITION} -ge ${HPCBIND_DISTRIBUTE} ]]; then + echo "Invalid input for distribute-partition, changing to 0" + HPCBIND_PARTITION=0 +fi + + +################################################################################ +# Find cpuset and num threads +################################################################################ +HPCBIND_HWLOC_CPUSET="" +declare -i HPCBIND_NUM_PUS=0 + +if [[ ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 ]]; then + if [[ "${HPCBIND_HWLOC_PARENT_CPUSET}" == "" ]]; then + BINDING=$(hwloc-calc ${HPCBIND_PROC_BIND}) + else + BINDING=$(hwloc-calc --restrict ${HPCBIND_HWLOC_PARENT_CPUSET} ${HPCBIND_PROC_BIND}) + fi + + CPUSETS=($(hwloc-distrib --restrict ${BINDING} --at core ${HPCBIND_DISTRIBUTE})) + HPCBIND_HWLOC_CPUSET=${CPUSETS[${HPCBIND_PARTITION}]} + HPCBIND_NUM_PUS=$(hwloc-ls --restrict ${HPCBIND_HWLOC_CPUSET} --only pu | wc -l) +else + HPCBIND_NUM_PUS=$(cat /proc/cpuinfo | grep -c processor) +fi + +declare -i HPCBIND_OPENMP_NUM_THREADS=$((HPCBIND_NUM_PUS * HPCBIND_OPENMP_PERCENT)) +HPCBIND_OPENMP_NUM_THREADS=$((HPCBIND_OPENMP_NUM_THREADS / 100)) + + +if [[ ${HPCBIND_OPENMP_NUM_THREADS} -lt 1 ]]; then + HPCBIND_OPENMP_NUM_THREADS=1 +elif [[ ${HPCBIND_OPENMP_NUM_THREADS} -gt ${HPCBIND_NUM_PUS} ]]; then + HPCBIND_OPENMP_NUM_THREADS=${HPCBIND_NUM_PUS} +fi + +if [[ ${HPCBIND_OPENMP_FORCE_NUM_THREADS} -gt 0 ]]; then + HPCBIND_OPENMP_NUM_THREADS=${HPCBIND_OPENMP_FORCE_NUM_THREADS} +fi + +################################################################################ +# Set OpenMP environment variables +################################################################################ + +# set OMP_NUM_THREADS +export OMP_NUM_THREADS=${HPCBIND_OPENMP_NUM_THREADS} + +# set OMP_PROC_BIND and OMP_PLACES +if [[ ${HPCBIND_OPENMP_PROC_BIND} -eq 1 ]]; then + if [[ "${HPCBIND_OPENMP_FORCE_PROC_BIND}" == "" ]]; then + #default proc bind logic + if [[ "${HPCBIND_OPENMP_VERSION}" == "4.0" || "${HPCBIND_OPENMP_VERSION}" > "4.0" ]]; then + export OMP_PLACES="${HPCBIND_OPENMP_PLACES}" + export OMP_PROC_BIND="spread" + else + export OMP_PROC_BIND="true" + unset OMP_PLACES + fi + else + #force proc bind + export OMP_PLACES="${HPCBIND_OPENMP_PLACES}" + export OMP_PROC_BIND="${HPCBIND_OPENMP_FORCE_PROC_BIND}" + fi +else + # no openmp proc bind + unset OMP_PLACES + unset OMP_PROC_BIND +fi + +# set OMP_NESTED +export OMP_NESTED=${HPCBIND_OPENMP_NESTED} + + +################################################################################ +# Set CUDA environment variables +################################################################################ + +if [[ ${HPCBIND_ENABLE_GPU_MAPPING} -eq 1 ]]; then + if [[ ${HPCBIND_QUEUE_GPU_MAPPING} -eq 0 ]]; then + declare -i GPU_ID=$((HPCBIND_PARTITION % NUM_GPUS)) + export CUDA_VISIBLE_DEVICES=${HPCBIND_VISIBLE_GPUS[${GPU_ID}]} + else + declare -i MY_TASK_ID=$((HPCBIND_QUEUE_INDEX * HPCBIND_DISTRIBUTE + HPCBIND_PARTITION)) + declare -i GPU_ID=$((MY_TASK_ID % NUM_GPUS)) + export CUDA_VISIBLE_DEVICES=${HPCBIND_VISIBLE_GPUS[${GPU_ID}]} + fi +fi + +################################################################################ +# Set hpcbind environment variables +################################################################################ +export HPCBIND_HAS_HWLOC=${HPCBIND_HAS_HWLOC} +export HPCBIND_HAS_NVIDIA=${HPCBIND_HAS_NVIDIA} +export HPCBIND_NUM_PUS=${HPCBIND_NUM_PUS} +export HPCBIND_HWLOC_CPUSET=${HPCBIND_HWLOC_CPUSET} +export HPCBIND_HWLOC_DISTRIBUTE=${HPCBIND_DISTRIBUTE} +export HPCBIND_HWLOC_DISTRIBUTE_PARTITION=${HPCBIND_PARTITION} +if [[ "${HPCBIND_HWLOC_PARENT_CPUSET}" == "" ]]; then + export HPCBIND_HWLOC_PARENT_CPUSET="all" +else + export HPCBIND_HWLOC_PARENT_CPUSET=${HPCBIND_HWLOC_PARENT_CPUSET} +fi +export HPCBIND_HWLOC_PROC_BIND=${HPCBIND_PROC_BIND} +export HPCBIND_NVIDIA_ENABLE_GPU_MAPPING=${HPCBIND_ENABLE_GPU_MAPPING} +export HPCBIND_NVIDIA_VISIBLE_GPUS=$(echo "${HPCBIND_VISIBLE_GPUS[*]}" | tr ' ' ',') +export HPCBIND_OPENMP_VERSION=${HPCBIND_OPENMP_VERSION} +if [[ "${HPCBIND_QUEUE_NAME}" != "" ]]; then + export HPCBIND_QUEUE_INDEX=${HPCBIND_QUEUE_INDEX} + export HPCBIND_QUEUE_NAME=${HPCBIND_QUEUE_NAME} + export HPCBIND_QUEUE_GPU_MAPPING=${HPCBIND_QUEUE_GPU_MAPPING} +fi + + +################################################################################ +# Print verbose +################################################################################ + +if [[ ${HPCBIND_VERBOSE} -eq 1 ]]; then + MY_ENV=$(env | sort) + echo "[HPCBIND]" + echo "${MY_ENV}" | grep -E "^HPCBIND_" + echo "[CUDA]" + echo "${MY_ENV}" | grep -E "^CUDA_" + echo "[OPENMP]" + echo "${MY_ENV}" | grep -E "^OMP_" +fi + +if [[ ${HPCBIND_HAS_HWLOC} -eq 1 && ${HPCBIND_SHOW_BINDINGS} -eq 1 ]]; then + echo "[BINDINGS]" + hwloc-ls --restrict ${HPCBIND_HWLOC_CPUSET} --only pu +elif [[ ${HPCBIND_SHOW_BINDINGS} -eq 1 ]]; then + echo "Unable to show bindings, hwloc not available." +fi + +################################################################################ +# Run command +################################################################################ + +if [[ ${HPCBIND_LSTOPO} -eq 0 ]]; then + if [[ ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 ]]; then + hwloc-bind ${HPCBIND_HWLOC_CPUSET} -- $@ + else + eval $@ + fi +else + if [[ ${HPCBIND_HAS_HWLOC} -eq 1 ]]; then + if [[ ${HPCBIND_ENABLE_HWLOC_BIND} -eq 1 && ! -z ${DISPLAY} ]]; then + echo "[BINDINGS]" + hwloc-ls --restrict ${HPCBIND_HWLOC_CPUSET} --only pu + hwloc-bind ${HPCBIND_HWLOC_CPUSET} -- lstopo --pid 0 + else + hwloc-ls --restrict ${HPCBIND_HWLOC_CPUSET} + fi + else + echo "Unable to show bindings, hwloc not available." + fi +fi diff --git a/lib/kokkos/bin/kokkos-bind b/lib/kokkos/bin/kokkos-bind new file mode 100755 index 0000000000..b6fe07a1bd --- /dev/null +++ b/lib/kokkos/bin/kokkos-bind @@ -0,0 +1,221 @@ +#!/usr/bin/env bash + +# check if hwloc commands exist +declare -i HAS_HWLOC=0 +type hwloc-bind >/dev/null 2>&1 +HAS_HWLOC="${HAS_HWLOC} + $?" + +type hwloc-distrib >/dev/null 2>&1 +HAS_HWLOC="${HAS_HWLOC} + $?" + +type hwloc-ls >/dev/null 2>&1 +HAS_HWLOC="${HAS_HWLOC} + $?" + +type hwloc-calc >/dev/null 2>&1 +HAS_HWLOC="${HAS_HWLOC} + $?" + +type hwloc-ps >/dev/null 2>&1 +HAS_HWLOC="${HAS_HWLOC} + $?" + + +#parse args +declare -a UNKNOWN_ARGS=() +declare -i DISTRIBUTE=1 +declare -i INDEX=0 +PROC_BIND="all" +CURRENT_CPUSET="" +OPENMP_VERSION=4.0 +OPENMP_PROC_BIND=True +OPENMP_NESTED=True +VERBOSE=False + +#get the current process cpuset +if [[ ${HAS_HWLOC} -eq 0 ]]; then + MY_PID="$BASHPID" + CURRENT_CPUSET=$(hwloc-ps --cpuset | grep "${MY_PID}" | cut -f 2) + echo "$CURRENT_CPUSET" +fi + +function show_help { + local cmd=$(basename "$0") + echo "Usage: ${cmd} -- command ..." + echo " Uses hwloc to divide the node into the given number of groups," + echo " set the appropriate OMP_NUM_THREADS and execute the command on the" + echo " selected group." + echo "" + echo " NOTE: This command assumes it has exclusive use of the node" + echo "" + echo "Options:" + echo " --proc-bind= Set the initial process mask for the script. " + echo " LOC can be any valid location argumnet for" + echo " hwloc-calc. Defaults to the entire machine" + echo " --distribute=N Distribute the current proc-bind into N groups" + echo " --index=I Use the i'th group (zero based)" + echo " --openmp=M.m Set env variables for the given OpenMP version" + echo " (default 4.0)" + echo " --no-openmp-proc-bind Set OMP_PROC_BIND to false and unset OMP_PLACES" + echo " --no-openmp-nested Set OMP_NESTED to false" + echo " -v|--verbose" + echo " -h|--help" + echo "" + echo "Sample Usage:" + echo " ${cmd} --distribute=4 --index=2 -v -- command ..." + echo "" +} + +if [[ "$#" -eq 0 ]]; then + show_help + exit 0 +fi + + +for i in $@; do + case $i in + # number of partitions to create + --proc-bind=*) + PROC_BIND="${i#*=}" + shift + ;; + --distribute=*) + DISTRIBUTE="${i#*=}" + shift + ;; + # which group to use + --index=*) + INDEX="${i#*=}" + shift + ;; + --openmp=*) + OPENMP_VERSION="${i#*=}" + shift + ;; + --no-openmp-proc-bind) + OPENMP_PROC_BIND=False + shift + ;; + --no-openmp-nested) + OPENMP_NESTED=False + shift + ;; + -v|--verbose) + VERBOSE=True + shift + ;; + -h|--help) + show_help + exit 0 + ;; + # ignore remaining arguments + --) + shift + break + ;; + # unknown option + *) + UNKNOWN_ARGS+=("$i") + shift + ;; + esac +done + +if [[ ${#UNKNOWN_ARGS[*]} > 0 ]]; then + echo "Uknown options: ${UNKNOWN_ARGS[*]}" + exit 1 +fi + +if [[ ${DISTRIBUTE} -le 0 ]]; then + echo "Invalid input for distribute, changing distribute to 1" + DISTRIBUTE=1 +fi + +if [[ ${INDEX} -ge ${DISTRIBUTE} ]]; then + echo "Invalid input for index, changing index to 0" + INDEX=0 +fi + +if [[ ${HAS_HWLOC} -ne 0 ]]; then + echo "hwloc not found, no process binding will occur" + DISTRIBUTE=1 + INDEX=0 +fi + +if [[ ${HAS_HWLOC} -eq 0 ]]; then + + if [[ "${CURRENT_CPUSET}" == "" ]]; then + BINDING=$(hwloc-calc ${PROC_BIND}) + else + BINDING=$(hwloc-calc --restrict ${CURRENT_CPUSET} ${PROC_BIND}) + fi + + CPUSETS=($(hwloc-distrib --restrict ${BINDING} --at core ${DISTRIBUTE})) + CPUSET=${CPUSETS[${INDEX}]} + NUM_THREADS=$(hwloc-ls --restrict ${CPUSET} --only pu | wc -l) + + if [[ "${VERBOSE}" == "True" ]]; then + echo "hwloc: true" + echo " proc_bind: ${PROC_BIND}" + echo " distribute: ${DISTRIBUTE}" + echo " index: ${INDEX}" + echo " parent_cpuset: ${CURRENT_CPUSET}" + echo " cpuset: ${CPUSET}" + echo "omp_num_threads: ${NUM_THREADS}" + echo "omp_proc_bind: ${OPENMP_PROC_BIND}" + echo "omp_nested: ${OPENMP_NESTED}" + echo "OpenMP: ${OPENMP_VERSION}" + fi + + # set OMP env + if [[ "${OPENMP_PROC_BIND}" == "True" ]]; then + if [[ "${OPENMP_VERSION}" == "4.0" || "${OPENMP_VERSION}" > "4.0" ]]; then + export OMP_PLACES="threads" + export OMP_PROC_BIND="spread" + else + export OMP_PROC_BIND="true" + unset OMP_PLACES + fi + else + unset OMP_PLACES + unset OMP_PROC_BIND + fi + if [[ "${OPENMP_NESTED}" == "True" ]]; then + export OMP_NESTED="true" + else + export OMP_NESTED="false" + fi + export OMP_NUM_THREADS="${NUM_THREADS}" + + hwloc-bind ${CPUSET} -- $@ +else + NUM_THREADS=$(cat /proc/cpuinfo | grep -c processor) + + if [[ "${VERBOSE}" == "True" ]]; then + echo "hwloc: false" + echo "omp_num_threads: ${NUM_THREADS}" + echo "omp_proc_bind: ${OPENMP_PROC_BIND}" + echo "omp_nested: ${OPENMP_NESTED}" + echo "OpenMP: ${OPENMP_VERSION}" + fi + + # set OMP env + if [[ "${OPENMP_PROC_BIND}" == "True" ]]; then + if [[ "${OPENMP_VERSION}" == "4.0" || "${OPENMP_VERSION}" > "4.0" ]]; then + export OMP_PLACES="threads" + export OMP_PROC_BIND="spread" + else + export OMP_PROC_BIND="true" + unset OMP_PLACES + fi + else + unset OMP_PLACES + unset OMP_PROC_BIND + fi + if [[ "${OPENMP_NESTED}" == "True" ]]; then + export OMP_NESTED="true" + else + export OMP_NESTED="false" + fi + export OMP_NUM_THREADS="${NUM_THREADS}" + + eval $@ +fi + diff --git a/lib/kokkos/bin/runtest b/lib/kokkos/bin/runtest new file mode 100755 index 0000000000..92411fe5ba --- /dev/null +++ b/lib/kokkos/bin/runtest @@ -0,0 +1,165 @@ +#!/usr/bin/env bash + +function get_path() { + cd "$(dirname "$0")" + cd .. + echo "$(pwd -P)" +} + +KOKKOS_PATH="$(get_path "$0")" + +function show_help() { + local cmd=$(basename "$0") + echo "Usage: ${cmd} " + echo " Build and run the tests" + echo "" + echo "Options:" + echo " -j=N|--make-j=N Build the tests in parallel" + echo " -c|--clean Clean build and regenerate make files" + echo " --clean-on-pass Clean build when runtest passes" + echo " --output-prefix=
  Prefix of log files  Default: runtest"
+  echo "  --build-only           Only build the tests"
+  echo "  -v|--verbose           Tee STDOUT and STDERR to screen and files"
+  echo "  -h|--help              Show this message"
+  echo ""
+  ${KOKKOS_PATH}/generate_makefile.bash --help
+  return 0
+}
+
+
+declare -a GENERATE_ARGS=()
+declare -i VERBOSE=0
+declare -i CLEAN=0
+declare -i CLEAN_ON_PASS=0
+declare -i BUILD_ONLY=0
+OUTPUT="runtest"
+
+declare -i MAKE_J=${HPCBIND_NUM_PUS:-1}
+
+for i in $@; do
+  case $i in
+    -j=*|--make-j=*)
+      MAKE_J=${i#*=}
+      shift
+      ;;
+    -c|--clean)
+      CLEAN=1
+      shift
+      ;;
+    --clean-on-pass)
+      CLEAN_ON_PASS=1
+      shift
+      ;;
+    --output-prefix=*)
+      OUTPUT=${i#*=}
+      shift
+      ;;
+    --build-only)
+      BUILD_ONLY=1
+      shift
+      ;;
+    -v|--verbose)
+      VERBOSE=1
+      shift
+      ;;
+    -h|--help)
+      show_help
+      exit 0
+      ;;
+    *)
+      GENERATE_ARGS+=("$i")
+      shift
+      ;;
+  esac
+done
+
+if [[ "$(pwd -P)" == ${KOKKOS_PATH} ]]; then
+  echo "Cannot call $0 from root repository path ${KOKKOS_PATH}"
+  exit 1
+fi
+
+# Some makefile dependencies are incorrect, so clean needs to force
+# a new call to generate_makefiles.bash
+if [[ ${CLEAN} -eq 1 ]]; then
+  START=${SECONDS}
+  echo "Cleaning"
+  /bin/rm -rf algorithms containers core example install Makefile >/dev/null 2>&1
+  END=${SECONDS}
+  echo "    $((END-START)) seconds"
+  if [[ ${VERBOSE} -eq 1 ]]; then
+    echo ""
+    echo ""
+  fi
+fi
+
+declare -i START=${SECONDS}
+echo "Generating Makefile"
+echo "    ${KOKKOS_PATH}/generate_makefile.bash --kokkos-path=${KOKKOS_PATH} ${GENERATE_ARGS[@]}"
+
+if [[ ${VERBOSE} -eq 0 ]]; then
+  "${KOKKOS_PATH}"/generate_makefile.bash --kokkos-path="${KOKKOS_PATH}" "${GENERATE_ARGS[@]}" > ${OUTPUT}.out 2> >(tee ${OUTPUT}.err >&2)
+else
+  "${KOKKOS_PATH}"/generate_makefile.bash --kokkos-path="${KOKKOS_PATH}" "${GENERATE_ARGS[@]}" > >(tee ${OUTPUT}.out) 2> >(tee ${OUTPUT}.err >&2)
+fi
+declare -i RESULT=$?
+declare -i END=${SECONDS}
+if [[ ${RESULT} -eq 0 ]]; then
+  echo "    PASS:  $((END-START)) seconds"
+  if [[ ${VERBOSE} -eq 1 ]]; then
+    echo ""
+    echo ""
+  fi
+else
+  cat ${OUTPUT}.out | grep "FAIL"
+  cat ${OUTPUT}.err | grep "FAIL"
+  echo "    FAIL:  $((END-START)) seconds"
+  exit 1
+fi
+
+START=${SECONDS}
+echo "Building"
+if [[ ${VERBOSE} -eq 0 ]]; then
+  make --keep-going -j ${MAKE_J} build-test >> ${OUTPUT}.out 2> >(tee -a ${OUTPUT}.err >&2)
+else
+  make --keep-going -j ${MAKE_J} build-test > >(tee -a ${OUTPUT}.out) 2> >(tee -a ${OUTPUT}.err >&2)
+fi
+RESULT=$?
+END=${SECONDS}
+if [[ ${RESULT} -eq 0 ]]; then
+  echo "    PASS:  $((END-START)) seconds"
+  if [[ ${VERBOSE} -eq 1 ]]; then
+    echo ""
+    echo ""
+  fi
+else
+  cat ${OUTPUT}.out | grep -E "[[:space:]]error:[[:space:]]"
+  cat ${OUTPUT}.err | grep -E "[[:space:]]error:[[:space:]]"
+  echo "    FAIL:  $((END-START)) seconds"
+  exit 1
+fi
+
+if [[ ${BUILD_ONLY} -eq 0 ]]; then
+  START=${SECONDS}
+  echo "Testing"
+  if [[ ${VERBOSE} -eq 0 ]]; then
+    make --keep-going test >> ${OUTPUT}.out 2> >(tee -a ${OUTPUT}.err >&2)
+  else
+    make --keep-going test > >(tee -a ${OUTPUT}.out) 2> >(tee -a ${OUTPUT}.err >&2)
+  fi
+  RESULT=$?
+  END=${SECONDS}
+  if [[ ${RESULT} -eq 0 ]]; then
+    echo "    PASS:  $((END-START)) seconds"
+    if [[ ${CLEAN_ON_PASS} -eq 1 ]]; then
+      make clean
+    fi
+  else
+    cat ${OUTPUT}.out | grep "FAIL"
+    cat ${OUTPUT}.err | grep "FAIL"
+    echo "    FAIL:  $((END-START)) seconds"
+    exit 1
+  fi
+fi
+
+exit ${RESULT}
+
diff --git a/lib/kokkos/cmake/kokkos.cmake b/lib/kokkos/cmake/kokkos.cmake
index 235b7eaba4..396822c7fa 100644
--- a/lib/kokkos/cmake/kokkos.cmake
+++ b/lib/kokkos/cmake/kokkos.cmake
@@ -999,8 +999,12 @@ SET (Kokkos_INCLUDE_DIRS
     ${Kokkos_SOURCE_DIR}/containers/src
     ${Kokkos_SOURCE_DIR}/algorithms/src
     ${Kokkos_BINARY_DIR}  # to find KokkosCore_config.h
+    ${KOKKOS_INCLUDE_DIRS}
 )
 
+# pass include dirs back to parent scope
+SET(Kokkos_INCLUDE_DIRS_RET ${Kokkos_INCLUDE_DIRS} PARENT_SCOPE)
+
 INCLUDE_DIRECTORIES(${Kokkos_INCLUDE_DIRS})
 
 IF(KOKKOS_SEPARATE_LIBS)
diff --git a/lib/kokkos/config/master_history.txt b/lib/kokkos/config/master_history.txt
index cc6f4c97d7..0447db4b2b 100644
--- a/lib/kokkos/config/master_history.txt
+++ b/lib/kokkos/config/master_history.txt
@@ -7,3 +7,4 @@ tag:  2.02.07    date: 12:16:2016    master: 4b4cc4ba    develop: 382c0966
 tag:  2.02.15    date: 02:10:2017    master: 8c64cd93    develop: 28dea8b6
 tag:  2.03.00    date: 04:25:2017    master: 120d9ce7    develop: 015ba641
 tag:  2.03.05    date: 05:27:2017    master: 36b92f43    develop: 79073186
+tag:  2.03.13    date: 07:27:2017    master: da314444    develop: 29ccb58a
diff --git a/lib/kokkos/config/query_cuda_arch.cpp b/lib/kokkos/config/query_cuda_arch.cpp
new file mode 100644
index 0000000000..383f04e34e
--- /dev/null
+++ b/lib/kokkos/config/query_cuda_arch.cpp
@@ -0,0 +1,24 @@
+#include 
+#include 
+int main()
+{
+	cudaDeviceProp prop;
+  const cudaError_t err_code = cudaGetDeviceProperties(&prop, 0);
+  if (cudaSuccess != err_code) {
+		fprintf(stderr,"cudaGetDeviceProperties failed: %s\n", cudaGetErrorString(err_code));
+		return -1;
+	}
+  switch (prop.major) {
+    case 3:
+      printf("Kepler"); break;
+    case 5:
+      printf("Maxwell"); break;
+    case 6:
+      printf("Pascal"); break;
+    default:
+      fprintf(stderr, "Unspported Device %d%d\n", (int)prop.major, (int)prop.minor);
+      return -1;
+  }
+  printf("%d%d\n", (int)prop.major, (int)prop.minor);
+  return 0;
+}
diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia
index 8e1246bf8b..005cd20721 100755
--- a/lib/kokkos/config/test_all_sandia
+++ b/lib/kokkos/config/test_all_sandia
@@ -160,9 +160,14 @@ if [ "$MACHINE" = "sems" ]; then
     # Format: (compiler module-list build-list exe-name warning-flag)
     COMPILERS=("gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
                "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/4.9.3 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/5.3.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
+               "gcc/6.1.0 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
                "intel/14.0.4 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+               "intel/16.0.3 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
+               "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
@@ -280,13 +285,13 @@ elif [ "$MACHINE" = "apollo" ]; then
                "gcc/5.1.0 $BASE_MODULE_LIST "Serial" g++ $GCC_WARNING_FLAGS"
                "intel/16.0.1 $BASE_MODULE_LIST "OpenMP" icpc $INTEL_WARNING_FLAGS"
                "clang/3.9.0 $BASE_MODULE_LIST "Pthread_Serial" clang++ $CLANG_WARNING_FLAGS"
-               "clang/head $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS"
+               "clang/4.0.0 $CLANG_MODULE_LIST "Cuda_Pthread" clang++ $CUDA_WARNING_FLAGS"
                "cuda/8.0.44 $CUDA_MODULE_LIST "Cuda_OpenMP" $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
     )
   else
     # Format: (compiler module-list build-list exe-name warning-flag)
     COMPILERS=("cuda/8.0.44 $CUDA8_MODULE_LIST $BUILD_LIST_CUDA_NVCC $KOKKOS_PATH/bin/nvcc_wrapper $CUDA_WARNING_FLAGS"
-               "clang/head $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
+               "clang/4.0.0 $CLANG_MODULE_LIST $BUILD_LIST_CUDA_CLANG clang++ $CUDA_WARNING_FLAGS"
                "clang/3.9.0 $CLANG_MODULE_LIST $BUILD_LIST_CLANG clang++ $CLANG_WARNING_FLAGS"
                "gcc/4.7.2 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
                "gcc/4.8.4 $BASE_MODULE_LIST $GCC_BUILD_LIST g++ $GCC_WARNING_FLAGS"
@@ -584,7 +589,7 @@ single_build_and_test() {
   else
     run_cmd ${KOKKOS_PATH}/generate_makefile.bash --with-devices=$build $ARCH_FLAG --compiler=$(which $compiler_exe) --cxxflags=\"$cxxflags\" $extra_args &>> ${desc}.configure.log || { report_and_log_test_result 1 ${desc} configure && return 0; }
     local -i build_start_time=$(date +%s)
-    run_cmd make build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; }
+    run_cmd make -j 32 build-test >& ${desc}.build.log || { report_and_log_test_result 1 ${desc} build && return 0; }
     local -i build_end_time=$(date +%s)
     comment="build_time=$(($build_end_time-$build_start_time))"
 
diff --git a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
index 23968e8c0f..6527df2eb9 100755
--- a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
+++ b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_pthread_intel
@@ -28,14 +28,14 @@ export JENKINS_DO_PTHREAD=ON
 export JENKINS_DO_SERIAL=OFF
 export JENKINS_DO_COMPLEX=OFF
 
-export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
-export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_C_FLAG="-xCORE-AVX2 -mkl"
 export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
 export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
 
 export JENKINS_DO_TESTS=ON
 export JENKINS_DO_EXAMPLES=ON
-export JENKINS_DO_SHARED=OFF
+export JENKINS_DO_SHARED=ON
 
 export QUEUE=haswell
 
diff --git a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
index 964de3a002..1a306bc2b2 100755
--- a/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
+++ b/lib/kokkos/config/trilinos-integration/shepard_jenkins_run_script_serial_intel
@@ -28,14 +28,14 @@ export JENKINS_DO_PTHREAD=OFF
 export JENKINS_DO_SERIAL=ON
 export JENKINS_DO_COMPLEX=ON
 
-export ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
-export ARCH_C_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_CXX_FLAG="-xCORE-AVX2 -mkl"
+export JENKINS_ARCH_C_FLAG="-xCORE-AVX2 -mkl"
 export BLAS_LIBRARIES="-mkl;${MKLROOT}/lib/intel64/libmkl_intel_lp64.a;${MKLROOT}/lib/intel64/libmkl_intel_thread.a;${MKLROOT}/lib/intel64/libmkl_core.a"
 export LAPACK_LIBRARIES=${BLAS_LIBRARIES}
 
 export JENKINS_DO_TESTS=ON
 export JENKINS_DO_EXAMPLES=ON
-export JENKINS_DO_SHARED=OFF
+export JENKINS_DO_SHARED=ON
 
 export QUEUE=haswell
 
diff --git a/lib/kokkos/containers/performance_tests/Makefile b/lib/kokkos/containers/performance_tests/Makefile
index edaaf1ee51..ec69363a17 100644
--- a/lib/kokkos/containers/performance_tests/Makefile
+++ b/lib/kokkos/containers/performance_tests/Makefile
@@ -60,7 +60,6 @@ test-threads: KokkosContainers_PerformanceTest_Threads
 test-openmp: KokkosContainers_PerformanceTest_OpenMP
 	./KokkosContainers_PerformanceTest_OpenMP
 
-
 build_all: $(TARGETS)
 
 test: $(TEST_TARGETS)
diff --git a/lib/kokkos/containers/performance_tests/TestMain.cpp b/lib/kokkos/containers/performance_tests/TestMain.cpp
index f952ab3db5..1224af7cdb 100644
--- a/lib/kokkos/containers/performance_tests/TestMain.cpp
+++ b/lib/kokkos/containers/performance_tests/TestMain.cpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,15 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #include 
+#include 
+
+#include 
 
 int main(int argc, char *argv[]) {
   ::testing::InitGoogleTest(&argc,argv);
diff --git a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
index b674ec4a74..6631184624 100644
--- a/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
+++ b/lib/kokkos/containers/performance_tests/TestOpenMP.cpp
@@ -69,30 +69,13 @@ protected:
   {
     std::cout << std::setprecision(5) << std::scientific;
 
-    unsigned num_threads = 4;
-
-    if (Kokkos::hwloc::available()) {
-      num_threads = Kokkos::hwloc::get_available_numa_count()
-                    * Kokkos::hwloc::get_available_cores_per_numa()
-                    * Kokkos::hwloc::get_available_threads_per_core()
-                    ;
-
-    }
-
-    std::cout << "OpenMP: " << num_threads << std::endl;
-
-    Kokkos::OpenMP::initialize( num_threads );
-
-    std::cout << "available threads: " << omp_get_max_threads() << std::endl;
+    Kokkos::OpenMP::initialize();
+    Kokkos::OpenMP::print_configuration( std::cout );
   }
 
   static void TearDownTestCase()
   {
     Kokkos::OpenMP::finalize();
-
-    omp_set_num_threads(1);
-
-    ASSERT_EQ( 1 , omp_get_max_threads() );
   }
 };
 
diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp
index 937eab0d88..35cc8ec753 100644
--- a/lib/kokkos/containers/src/Kokkos_DualView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp
@@ -564,7 +564,7 @@ namespace Impl {
 template< class D, class A1, class A2, class A3, class ... Args >
 struct DualViewSubview {
 
-  typedef typename Kokkos::Experimental::Impl::ViewMapping
+  typedef typename Kokkos::Impl::ViewMapping
     < void
     , Kokkos::ViewTraits< D, A1, A2, A3 >
     , Args ...
diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
index 8e464506f9..d22d6b865d 100644
--- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp
@@ -46,19 +46,6 @@
 ///
 /// This header file declares and defines Kokkos::Experimental::DynRankView and its
 /// related nonmember functions.
-/*
- *   Changes from View
- *   1. The rank of the DynRankView is returned by the method rank()
- *   2. Max rank of a DynRankView is 7
- *   3. subview name is subdynrankview
- *   4. Every subdynrankview is returned with LayoutStride
- *
- *   NEW: Redesigned DynRankView
- *   5. subview function name now available
- *   6. Copy and Copy-Assign View to DynRankView
- *   7. deep_copy between Views and DynRankViews
- *   8. rank( view ); returns the rank of View or DynRankView
- */
 
 #ifndef KOKKOS_DYNRANKVIEW_HPP
 #define KOKKOS_DYNRANKVIEW_HPP
@@ -117,6 +104,14 @@ struct DynRankDimTraits {
                       , layout.dimension[7] );
   }
 
+  // Extra overload to match that for specialize types v2
+  template 
+  KOKKOS_INLINE_FUNCTION
+  static size_t computeRank( const Kokkos::Impl::ViewCtorProp& prop, const Layout& layout )
+  {
+    return computeRank(layout);
+  }
+
   // Create the layout for the rank-7 view.
   // Non-strided Layout
   template 
@@ -158,8 +153,17 @@ struct DynRankDimTraits {
                  );
   }
 
+  // Extra overload to match that for specialize types
+  template 
+  KOKKOS_INLINE_FUNCTION
+  static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const ViewCtorProp& prop, const typename Traits::array_layout& layout )
+  {
+    return createLayout( layout );
+  }
+
   // Create a view from the given dimension arguments.
   // This is only necessary because the shmem constructor doesn't take a layout.
+  //   NDE shmem View's are not compatible with the added view_alloc value_type / fad_dim deduction functionality
   template 
   static ViewType createView( const ViewArg& arg
                             , const size_t N0
@@ -186,7 +190,8 @@ struct DynRankDimTraits {
   // Non-strided Layout
   template 
   KOKKOS_INLINE_FUNCTION
-  static typename std::enable_if< (std::is_same::value || std::is_same::value) && std::is_integral::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
+  static typename std::enable_if< (std::is_same::value || std::is_same::value) && std::is_integral::value , Layout >::type
+  reconstructLayout( const Layout& layout , iType dynrank )
   {
     return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
                  , dynrank > 1 ? layout.dimension[1] : ~size_t(0)
@@ -202,7 +207,8 @@ struct DynRankDimTraits {
   // LayoutStride
   template 
   KOKKOS_INLINE_FUNCTION
-  static typename std::enable_if< (std::is_same::value) && std::is_integral::value , Layout >::type reconstructLayout( const Layout& layout , iType dynrank )
+  static typename std::enable_if< (std::is_same::value) && std::is_integral::value , Layout >::type
+  reconstructLayout( const Layout& layout , iType dynrank )
   {
     return Layout( dynrank > 0 ? layout.dimension[0] : ~size_t(0)
                  , dynrank > 0 ? layout.stride[0] : (0)
@@ -311,6 +317,11 @@ void dyn_rank_view_verify_operator_bounds
 /** \brief  Assign compatible default mappings */
 struct ViewToDynRankViewTag {};
 
+} // namespace Impl
+} // namespace Experimental
+
+namespace Impl {
+
 template< class DstTraits , class SrcTraits >
 class ViewMapping< DstTraits , SrcTraits ,
   typename std::enable_if<(
@@ -337,7 +348,7 @@ class ViewMapping< DstTraits , SrcTraits ,
         )
       )
     )
-  ) , ViewToDynRankViewTag >::type >
+  ) , Kokkos::Experimental::Impl::ViewToDynRankViewTag >::type >
 {
 private:
 
@@ -376,7 +387,7 @@ public:
 
       typedef typename DstType::offset_type  dst_offset_type ;
       dst.m_map.m_offset = dst_offset_type(std::integral_constant() , src.layout() ); //Check this for integer input1 for padding, etc
-      dst.m_map.m_handle = Kokkos::Experimental::Impl::ViewDataHandle< DstTraits >::assign( src.m_map.m_handle , src.m_track );
+      dst.m_map.m_handle = Kokkos::Impl::ViewDataHandle< DstTraits >::assign( src.m_map.m_handle , src.m_track );
       dst.m_track.assign( src.m_track , DstTraits::is_managed );
       dst.m_rank = src.Rank ;
     }
@@ -384,22 +395,20 @@ public:
 
 } //end Impl
 
+namespace Experimental {
+
 /* \class DynRankView
  * \brief Container that creates a Kokkos view with rank determined at runtime.
- *   Essentially this is a rank 7 view that wraps the access operators
- *   to yield the functionality of a view
+ *   Essentially this is a rank 7 view
  *
  *   Changes from View
  *   1. The rank of the DynRankView is returned by the method rank()
  *   2. Max rank of a DynRankView is 7
- *   3. subview name is subdynrankview
- *   4. Every subdynrankview is returned with LayoutStride
- *
- *   NEW: Redesigned DynRankView
- *   5. subview function name now available
- *   6. Copy and Copy-Assign View to DynRankView
- *   7. deep_copy between Views and DynRankViews
- *   8. rank( view ); returns the rank of View or DynRankView
+ *   3. subview called with 'subview(...)' or 'subdynrankview(...)' (backward compatibility) 
+ *   4. Every subview is returned with LayoutStride
+ *   5. Copy and Copy-Assign View to DynRankView
+ *   6. deep_copy between Views and DynRankViews
+ *   7. rank( view ); returns the rank of View or DynRankView
  *
  */
 
@@ -427,7 +436,7 @@ public:
 
 
 private:
-  typedef Kokkos::Experimental::Impl::ViewMapping< traits , void > map_type ;
+  typedef Kokkos::Impl::ViewMapping< traits , void > map_type ;
   typedef Kokkos::Experimental::Impl::SharedAllocationTracker      track_type ;
 
   track_type  m_track ;
@@ -556,7 +565,7 @@ public:
   // Allow specializations to query their specialized map
 
   KOKKOS_INLINE_FUNCTION
-  const Kokkos::Experimental::Impl::ViewMapping< traits , void > &
+  const Kokkos::Impl::ViewMapping< traits , void > &
   implementation_map() const { return m_map ; }
 
   //----------------------------------------
@@ -803,7 +812,7 @@ public:
     , m_rank(rhs.m_rank)
     {
       typedef typename DynRankView ::traits SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
     }
@@ -813,7 +822,7 @@ public:
   DynRankView & operator = (const DynRankView & rhs )
     {
       typedef typename DynRankView ::traits SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , void > Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( m_map , rhs.m_map , rhs.m_track );
       m_track.assign( rhs.m_track , traits::is_managed );
@@ -831,7 +840,7 @@ public:
     , m_rank( rhs.Rank )
     {
       typedef typename View::traits  SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible DynRankView copy construction" );
       Mapping::assign( *this , rhs );
     }
@@ -841,7 +850,7 @@ public:
   DynRankView & operator = ( const View & rhs )
     {
       typedef typename View::traits  SrcTraits ;
-      typedef Kokkos::Experimental::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
+      typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , Kokkos::Experimental::Impl::ViewToDynRankViewTag >  Mapping ;
       static_assert( Mapping::is_assignable , "Incompatible View to DynRankView copy assignment" );
       Mapping::assign( *this , rhs );
       return *this ;
@@ -870,7 +879,7 @@ public:
       )
       : m_track()
       , m_map()
-      , m_rank( Impl::DynRankDimTraits::computeRank(arg_layout) )
+      , m_rank( Impl::DynRankDimTraits::template computeRank< typename traits::array_layout, P...>(arg_prop, arg_layout) )
     {
       // Append layout and spaces if not input
       typedef Impl::ViewCtorProp< P ... > alloc_prop_input ;
@@ -923,7 +932,7 @@ public:
 //------------------------------------------------------------
 
       Kokkos::Experimental::Impl::SharedAllocationRecord<> *
-        record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::createLayout(arg_layout) );
+        record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) );
 
 //------------------------------------------------------------
 #if defined( KOKKOS_ENABLE_CUDA )
@@ -947,8 +956,8 @@ public:
                                >::type const & arg_layout
       )
       : m_track() // No memory tracking
-      , m_map( arg_prop , Impl::DynRankDimTraits::createLayout(arg_layout) )
-      , m_rank( Impl::DynRankDimTraits::computeRank(arg_layout) )
+      , m_map( arg_prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) )
+      , m_rank( Impl::DynRankDimTraits::template computeRank< typename traits::array_layout, P...>(arg_prop, arg_layout) )
     {
       static_assert(
         std::is_same< pointer_type
@@ -1034,6 +1043,7 @@ public:
     {}
 
   // For backward compatibility
+  // NDE This ctor does not take ViewCtorProp argument - should not use alternative createLayout call
   explicit inline
   DynRankView( const ViewAllocateWithoutInitializing & arg_prop
       , const typename traits::array_layout & arg_layout
@@ -1179,6 +1189,11 @@ namespace Impl {
 
 struct DynRankSubviewTag {};
 
+} // namespace Impl
+} // namespace Experimental
+
+namespace Impl {
+
 template< class SrcTraits , class ... Args >
 struct ViewMapping
   < typename std::enable_if<(
@@ -1192,7 +1207,7 @@ struct ViewMapping
         std::is_same< typename SrcTraits::array_layout
                     , Kokkos::LayoutStride >::value
       )
-    ), DynRankSubviewTag >::type
+    ), Kokkos::Experimental::Impl::DynRankSubviewTag >::type
   , SrcTraits
   , Args ... >
 {
@@ -1264,7 +1279,7 @@ public:
   };
 
 
-  typedef DynRankView< value_type , array_layout , typename SrcTraits::device_type , typename SrcTraits::memory_traits >  ret_type;
+  typedef Kokkos::Experimental::DynRankView< value_type , array_layout , typename SrcTraits::device_type , typename SrcTraits::memory_traits >  ret_type;
 
   template < typename T , class ... P >
   KOKKOS_INLINE_FUNCTION
@@ -1336,9 +1351,10 @@ public:
 
 } // end Impl
 
+namespace Experimental {
 
 template< class V , class ... Args >
-using Subdynrankview = typename Kokkos::Experimental::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , V , Args... >::ret_type ;
+using Subdynrankview = typename Kokkos::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , V , Args... >::ret_type ;
 
 template< class D , class ... P , class ...Args >
 KOKKOS_INLINE_FUNCTION
@@ -1348,7 +1364,7 @@ subdynrankview( const Kokkos::Experimental::DynRankView< D , P... > &src , Args.
     if ( src.rank() > sizeof...(Args) ) //allow sizeof...(Args) >= src.rank(), ignore the remaining args
       { Kokkos::abort("subdynrankview: num of args must be >= rank of the source DynRankView"); }
 
-    typedef Kokkos::Experimental::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , Kokkos::ViewTraits< D*******, P... > , Args... > metafcn ;
+    typedef Kokkos::Impl::ViewMapping< Kokkos::Experimental::Impl::DynRankSubviewTag , Kokkos::ViewTraits< D*******, P... > , Args... > metafcn ;
 
     return metafcn::subview( src.rank() , src , args... );
   }
diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
index da96db2d6b..e9059d64c4 100644
--- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
+++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -57,7 +57,7 @@ namespace Experimental {
  */
 template< typename DataType , typename ... P >
 class DynamicView : public Kokkos::ViewTraits< DataType , P ... >
-{ 
+{
 public:
 
   typedef Kokkos::ViewTraits< DataType , P ... >  traits ;
@@ -68,7 +68,7 @@ private:
 
   typedef Kokkos::Experimental::Impl::SharedAllocationTracker   track_type ;
 
-  static_assert( traits::rank == 1 && traits::rank_dynamic == 1 
+  static_assert( traits::rank == 1 && traits::rank_dynamic == 1
                , "DynamicView must be rank-one" );
 
   static_assert( std::is_trivial< typename traits::value_type >::value &&
@@ -216,14 +216,14 @@ public:
         // Verify that allocation of the requested chunk in in progress.
 
         // The allocated chunk counter is m_chunks[ m_chunk_max ]
-        const uintptr_t n = 
+        const uintptr_t n =
           *reinterpret_cast( m_chunks + m_chunk_max );
 
         if ( n <= ic ) {
           Kokkos::abort("Kokkos::DynamicView array bounds error");
         }
 
-        // Allocation of this chunk is in progress 
+        // Allocation of this chunk is in progress
         // so wait for allocation to complete.
         while ( 0 == *ch );
       }
@@ -267,7 +267,7 @@ public:
         const uintptr_t jc_try = jc ;
 
         // Jump iteration to the chunk counter.
-        
+
         jc = atomic_compare_exchange( pc , jc_try , jc_try + 1 );
 
         if ( jc_try == jc ) {
@@ -316,7 +316,7 @@ public:
       }
       else {
         while ( NC + 1 <= *pc ) {
-          --*pc ;        
+          --*pc ;
           m_pool.deallocate( m_chunks[*pc]
                            , sizeof(value_type) << m_chunk_shift );
           m_chunks[*pc] = 0 ;
@@ -331,7 +331,7 @@ public:
     typename traits::value_type ** m_chunks ;
     uintptr_t                    * m_pc ;
     uintptr_t                      m_nc ;
-    unsigned                       m_chunk_shift ;  
+    unsigned                       m_chunk_shift ;
 
     KOKKOS_INLINE_FUNCTION
     void operator()( int ) const
@@ -348,7 +348,7 @@ public:
         }
         else {
           while ( m_nc + 1 <= *m_pc ) {
-            --*m_pc ;        
+            --*m_pc ;
             m_pool.deallocate( m_chunks[*m_pc]
                              , sizeof(value_type) << m_chunk_shift );
             m_chunks[*m_pc] = 0 ;
@@ -482,7 +482,7 @@ public:
   };
 
 
-  /**\brief  Allocation constructor 
+  /**\brief  Allocation constructor
    *
    *  Memory is allocated in chunks from the memory pool.
    *  The chunk size conforms to the memory pool's chunk size.
@@ -557,7 +557,7 @@ void deep_copy( const View & dst
 
   if ( DstExecCanAccessSrc ) {
     // Copying data between views in accessible memory spaces and either non-contiguous or incompatible shape.
-    Kokkos::Experimental::Impl::ViewRemap< dst_type , src_type >( dst , src );
+    Kokkos::Impl::ViewRemap< dst_type , src_type >( dst , src );
   }
   else {
     Kokkos::Impl::throw_runtime_exception("deep_copy given views that would require a temporary allocation");
@@ -581,7 +581,7 @@ void deep_copy( const DynamicView & dst
 
   if ( DstExecCanAccessSrc ) {
     // Copying data between views in accessible memory spaces and either non-contiguous or incompatible shape.
-    Kokkos::Experimental::Impl::ViewRemap< dst_type , src_type >( dst , src );
+    Kokkos::Impl::ViewRemap< dst_type , src_type >( dst , src );
   }
   else {
     Kokkos::Impl::throw_runtime_exception("deep_copy given views that would require a temporary allocation");
diff --git a/lib/kokkos/containers/unit_tests/TestCuda.cpp b/lib/kokkos/containers/unit_tests/TestCuda.cpp
index 5a78a5de9e..651a4e7eb8 100644
--- a/lib/kokkos/containers/unit_tests/TestCuda.cpp
+++ b/lib/kokkos/containers/unit_tests/TestCuda.cpp
@@ -69,6 +69,8 @@
 #include 
 #include 
 
+#include 
+
 //----------------------------------------------------------------------------
 
 
@@ -94,6 +96,10 @@ TEST_F( cuda , dyn_view_api) {
   TestDynViewAPI< double , Kokkos::Cuda >();
 }
 
+TEST_F( cuda, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::Cuda >::test_vcpt( 2, 3 );
+}
+
 TEST_F( cuda , staticcrsgraph )
 {
   TestStaticCrsGraph::run_test_graph< Kokkos::Cuda >();
diff --git a/lib/kokkos/containers/unit_tests/TestOpenMP.cpp b/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
index 2448bd077b..5365d91361 100644
--- a/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
+++ b/lib/kokkos/containers/unit_tests/TestOpenMP.cpp
@@ -66,6 +66,8 @@
 #include 
 #include 
 
+#include 
+
 #include 
 
 namespace Test {
@@ -76,14 +78,7 @@ protected:
   {
     std::cout << std::setprecision(5) << std::scientific;
 
-    unsigned threads_count = 4 ;
-
-    if ( Kokkos::hwloc::available() ) {
-      threads_count = Kokkos::hwloc::get_available_numa_count() *
-                      Kokkos::hwloc::get_available_cores_per_numa();
-    }
-
-    Kokkos::OpenMP::initialize( threads_count );
+    Kokkos::OpenMP::initialize();
   }
 
   static void TearDownTestCase()
@@ -96,6 +91,10 @@ TEST_F( openmp, dyn_view_api) {
   TestDynViewAPI< double , Kokkos::OpenMP >();
 }
 
+TEST_F( openmp, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::OpenMP >::test_vcpt( 2, 3 );
+}
+
 TEST_F( openmp, bitset )
 {
   test_bitset();
diff --git a/lib/kokkos/containers/unit_tests/TestSerial.cpp b/lib/kokkos/containers/unit_tests/TestSerial.cpp
index 06c4d9f6ed..1b9b5a2da3 100644
--- a/lib/kokkos/containers/unit_tests/TestSerial.cpp
+++ b/lib/kokkos/containers/unit_tests/TestSerial.cpp
@@ -67,6 +67,8 @@
 #include 
 #include 
 
+#include 
+
 namespace Test {
 
 class serial : public ::testing::Test {
@@ -85,6 +87,10 @@ TEST_F( serial, dyn_view_api) {
   TestDynViewAPI< double , Kokkos::Serial >();
 }
 
+TEST_F( serial, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::Serial >::test_vcpt( 2, 3 );
+}
+
 TEST_F( serial , staticcrsgraph )
 {
   TestStaticCrsGraph::run_test_graph< Kokkos::Serial >();
diff --git a/lib/kokkos/containers/unit_tests/TestThreads.cpp b/lib/kokkos/containers/unit_tests/TestThreads.cpp
index 938ec88e90..aca0b57d65 100644
--- a/lib/kokkos/containers/unit_tests/TestThreads.cpp
+++ b/lib/kokkos/containers/unit_tests/TestThreads.cpp
@@ -70,6 +70,8 @@
 #include 
 #include 
 
+#include 
+
 namespace Test {
 
 class threads : public ::testing::Test {
@@ -103,6 +105,10 @@ TEST_F( threads , dyn_view_api) {
   TestDynViewAPI< double , Kokkos::Threads >();
 }
 
+TEST_F( threads, viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< Kokkos::Threads >::test_vcpt( 2, 3 );
+}
+
 TEST_F( threads , staticcrsgraph )
 {
   TestStaticCrsGraph::run_test_graph< Kokkos::Threads >();
diff --git a/lib/kokkos/containers/unit_tests/TestViewCtorPropEmbeddedDim.hpp b/lib/kokkos/containers/unit_tests/TestViewCtorPropEmbeddedDim.hpp
new file mode 100644
index 0000000000..1efd1ddc51
--- /dev/null
+++ b/lib/kokkos/containers/unit_tests/TestViewCtorPropEmbeddedDim.hpp
@@ -0,0 +1,213 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+#include 
+#include 
+
+#include 
+#include 
+
+namespace Test {
+
+namespace {
+
+template 
+struct TestViewCtorProp_EmbeddedDim {
+
+  using ViewIntType     = typename Kokkos::View< int**, ExecSpace >;
+  using ViewDoubleType     = typename Kokkos::View< double*, ExecSpace >;
+
+  using DynRankViewIntType     = typename Kokkos::DynRankView< int, ExecSpace >;
+  using DynRankViewDoubleType     = typename Kokkos::DynRankView< double, ExecSpace >;
+
+  // Cuda 7.0 has issues with using a lamda in parallel_for to initialize the view - replace with this functor
+  template < class ViewType >
+  struct Functor {
+
+    ViewType v;
+
+    Functor( const ViewType & v_ ) : v(v_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const int i ) const {
+      v(i) = i;
+    }
+
+  };
+
+
+  static void test_vcpt( const int N0, const int N1 )
+  {
+
+    // Create two views to test
+    {
+      using VIT = typename TestViewCtorProp_EmbeddedDim::ViewIntType ;
+      using VDT = typename TestViewCtorProp_EmbeddedDim::ViewDoubleType ;
+
+      VIT vi1("vi1", N0, N1);
+      VDT vd1("vd1", N0);
+
+      // TEST: Test for common type between two views, one with type double, other with type int
+      // Deduce common value_type and construct a view with that type
+      {
+        // Two views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1, vd1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ;
+      #if 0
+      // debug output
+      for ( int i = 0; i < N0*N1; ++i ) {
+        printf(" Output check: hcv1(%d) = %lf\n ", i, hcv1(i) );
+      }
+
+      printf( " Common value type view: %s \n", typeid( CVT() ).name() );
+      printf( " Common value type: %s \n", typeid( CommonViewValueType() ).name() );
+      if ( std::is_same< CommonViewValueType, double >::value == true ) {
+        printf("Proper common value_type\n");
+      }
+      else {
+        printf("WRONG common value_type\n");
+      }
+      // end debug output
+      #endif
+      }
+
+      {
+        // Single view
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, int>::value) , true ) ;
+      }
+
+    }
+
+    // Create two dynamic rank views to test
+    {
+      using VIT = typename TestViewCtorProp_EmbeddedDim::DynRankViewIntType ;
+      using VDT = typename TestViewCtorProp_EmbeddedDim::DynRankViewDoubleType ;
+
+      VIT vi1("vi1", N0, N1);
+      VDT vd1("vd1", N0);
+
+      // TEST: Test for common type between two views, one with type double, other with type int
+      // Deduce common value_type and construct a view with that type
+      {
+        // Two views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop( vi1, vd1 );
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ;
+      }
+
+      {
+        // Single views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop( vi1 );
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, int>::value) , true ) ;
+      }
+    }
+
+
+  } // end test_vcpt
+
+}; // end struct
+
+} // namespace
+
+} // namespace Test
diff --git a/lib/kokkos/containers/unit_tests/UnitTestMain.cpp b/lib/kokkos/containers/unit_tests/UnitTestMain.cpp
index f952ab3db5..2b73535c83 100644
--- a/lib/kokkos/containers/unit_tests/UnitTestMain.cpp
+++ b/lib/kokkos/containers/unit_tests/UnitTestMain.cpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #include 
+#include 
+#include 
 
 int main(int argc, char *argv[]) {
   ::testing::InitGoogleTest(&argc,argv);
diff --git a/lib/kokkos/core/perf_test/Makefile b/lib/kokkos/core/perf_test/Makefile
index f59e7bbe1c..bb9353f583 100644
--- a/lib/kokkos/core/perf_test/Makefile
+++ b/lib/kokkos/core/perf_test/Makefile
@@ -79,7 +79,6 @@ test-mempool: KokkosCore_PerformanceTest_Mempool
 test-taskdag: KokkosCore_PerformanceTest_TaskDAG
 	./KokkosCore_PerformanceTest_TaskDAG
 
-
 build_all: $(TARGETS)
 
 test: $(TEST_TARGETS)
diff --git a/lib/kokkos/core/perf_test/PerfTestMain.cpp b/lib/kokkos/core/perf_test/PerfTestMain.cpp
index d80cfab8b5..832f650b9a 100644
--- a/lib/kokkos/core/perf_test/PerfTestMain.cpp
+++ b/lib/kokkos/core/perf_test/PerfTestMain.cpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,12 +36,14 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
 
 #include 
+#include 
+
 #include 
 
 namespace Test {
diff --git a/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile_Refactor.hpp b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile_Refactor.hpp
new file mode 100644
index 0000000000..46321378d9
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/KokkosExp_Cuda_IterateTile_Refactor.hpp
@@ -0,0 +1,2715 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_EXP_ITERATE_TILE_REFACTOR_HPP
+#define KOKKOS_CUDA_EXP_ITERATE_TILE_REFACTOR_HPP
+
+#include 
+#if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
+
+#include 
+#include 
+#include 
+
+#include 
+
+// #include
+// Including the file above leads to following type of errors:
+// /home/ndellin/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp(84): error: incomplete type is not allowed
+// use existing Kokkos functionality, e.g. max blocks, once resolved
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include 
+#include 
+#endif
+
+namespace Kokkos { namespace Experimental { namespace Impl {
+
+namespace Refactor {
+
+// ------------------------------------------------------------------ //
+// ParallelFor iteration pattern
+template< int N , typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile;
+
+//Rank 2
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<2,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+        const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+        if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+          for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+            const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+            if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+              m_func(offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+              m_func(offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<2,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if (RP::inner_direction == RP::Left) {
+      // Loop over size maxnumblocks until full range covered
+      for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+        const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+        if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+          for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+            const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+            if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+              m_func(Tag(), offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+              m_func(Tag(), offset_0 , offset_1);
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 3
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<3,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z;
+        if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+                if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+                  m_func(offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z;
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+                  m_func(offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<3,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if (RP::inner_direction == RP::Left) {
+      for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+        const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z;
+        if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+                const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+                if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+                  m_func(Tag(), offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    else {
+      for ( index_type tile_id0 = (index_type)blockIdx.x; tile_id0 < m_rp.m_tile_end[0]; tile_id0 += gridDim.x ) {
+        const index_type offset_0 = tile_id0*m_rp.m_tile[0] + (index_type)threadIdx.x;
+        if ( offset_0 < m_rp.m_upper[0] && (index_type)threadIdx.x < m_rp.m_tile[0] ) {
+
+          for ( index_type tile_id1 = (index_type)blockIdx.y; tile_id1 < m_rp.m_tile_end[1]; tile_id1 += gridDim.y ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + (index_type)threadIdx.y;
+            if ( offset_1 < m_rp.m_upper[1] && (index_type)threadIdx.y < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.z; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.z ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.z;
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.z < m_rp.m_tile[2] ) {
+                  m_func(Tag(), offset_0 , offset_1 , offset_2);
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 4
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<4,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z;
+        if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+
+          for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y;
+            if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+              for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                  for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                    if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                      m_func(offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y;
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+                  for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z;
+                    if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+                      m_func(offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<4,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if (RP::inner_direction == RP::Left) {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+        const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z;
+        if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+
+          for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+            const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y;
+            if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+              for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                  for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                    const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                    if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                      m_func(Tag(), offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    else {
+      const index_type temp0  =  m_rp.m_tile_end[0];
+      const index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = tile_id1*m_rp.m_tile[1] + thr_id1;
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type tile_id2 = (index_type)blockIdx.y; tile_id2 < m_rp.m_tile_end[2]; tile_id2 += gridDim.y ) {
+                const index_type offset_2 = tile_id2*m_rp.m_tile[2] + (index_type)threadIdx.y;
+                if ( offset_2 < m_rp.m_upper[2] && (index_type)threadIdx.y < m_rp.m_tile[2] ) {
+
+                  for ( index_type tile_id3 = (index_type)blockIdx.z; tile_id3 < m_rp.m_tile_end[3]; tile_id3 += gridDim.z ) {
+                    const index_type offset_3 = tile_id3*m_rp.m_tile[3] + (index_type)threadIdx.z;
+                    if ( offset_3 < m_rp.m_upper[3] && (index_type)threadIdx.z < m_rp.m_tile[3] ) {
+                      m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3);
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 5
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<5,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z;
+        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+
+          for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+            if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                    if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                      for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                          m_func(offset_0 , offset_1 , offset_2 , offset_3, offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z;
+                        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+                          m_func(offset_0 , offset_1 , offset_2 , offset_3 , offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<5,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z;
+        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+
+          for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+            const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+            if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                    const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                    if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                      for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                          m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3, offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type tile_id4 = (index_type)blockIdx.z; tile_id4 < m_rp.m_tile_end[4]; tile_id4 += gridDim.z ) {
+                        const index_type offset_4 = tile_id4*m_rp.m_tile[4] + (index_type)threadIdx.z;
+                        if ( offset_4 < m_rp.m_upper[4] && (index_type)threadIdx.z < m_rp.m_tile[4] ) {
+                          m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3 , offset_4);
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+
+//Rank 6
+// Specializations for void tag type
+template< typename RP , typename Functor >
+struct DeviceIterateTile<6,RP,Functor,void >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl4 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl5 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl4 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z % numbl4;
+      const index_type tile_id5 = (index_type)blockIdx.z / numbl4;
+      const index_type thr_id4 = (index_type)threadIdx.z % m_rp.m_tile[4];
+      const index_type thr_id5 = (index_type)threadIdx.z / m_rp.m_tile[4];
+
+      for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+        if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+
+          for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+            if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+              for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                  for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                    if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                      for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                        if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                          for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                            if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                              m_func(offset_0 , offset_1 , offset_2 , offset_3, offset_4, offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl5 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl4 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl5 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z / numbl5;
+      const index_type tile_id5 = (index_type)blockIdx.z % numbl5;
+      const index_type thr_id4 = (index_type)threadIdx.z / m_rp.m_tile[5];
+      const index_type thr_id5 = (index_type)threadIdx.z % m_rp.m_tile[5];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+                        if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+                          for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+                            if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+                              m_func(offset_0 , offset_1 , offset_2 , offset_3 , offset_4 , offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag >
+struct DeviceIterateTile<6,RP,Functor,Tag>
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ )
+  : m_rp(rp_)
+  , m_func(f_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    // LL
+    if (RP::inner_direction == RP::Left) {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl0 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl1 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl0 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x % numbl0;
+      const index_type tile_id1 = (index_type)blockIdx.x / numbl0;
+      const index_type thr_id0 = (index_type)threadIdx.x % m_rp.m_tile[0];
+      const index_type thr_id1 = (index_type)threadIdx.x / m_rp.m_tile[0];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl2 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl3 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl2 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y % numbl2;
+      const index_type tile_id3 = (index_type)blockIdx.y / numbl2;
+      const index_type thr_id2 = (index_type)threadIdx.y % m_rp.m_tile[2];
+      const index_type thr_id3 = (index_type)threadIdx.y / m_rp.m_tile[2];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl4 = ( temp0 <= max_blocks ? temp0 : max_blocks ) ;
+      const index_type numbl5 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl4 ) :
+          (  temp1 <= max_blocks ? temp1 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z % numbl4;
+      const index_type tile_id5 = (index_type)blockIdx.z / numbl4;
+      const index_type thr_id4 = (index_type)threadIdx.z % m_rp.m_tile[4];
+      const index_type thr_id5 = (index_type)threadIdx.z / m_rp.m_tile[4];
+
+      for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+        const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+        if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+
+          for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+            const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+            if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+              for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                  for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                    const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                    if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                      for ( index_type j = tile_id1 ; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+                        const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+                        if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+                          for ( index_type i = tile_id0 ; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+                            const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+                            if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+                              m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3, offset_4, offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+    // LR
+    else {
+      index_type temp0  =  m_rp.m_tile_end[0];
+      index_type temp1  =  m_rp.m_tile_end[1];
+      const index_type numbl1 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl0 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl1 ) :
+          ( temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id0 = (index_type)blockIdx.x / numbl1;
+      const index_type tile_id1 = (index_type)blockIdx.x % numbl1;
+      const index_type thr_id0 = (index_type)threadIdx.x / m_rp.m_tile[1];
+      const index_type thr_id1 = (index_type)threadIdx.x % m_rp.m_tile[1];
+
+      temp0  =  m_rp.m_tile_end[2];
+      temp1  =  m_rp.m_tile_end[3];
+      const index_type numbl3 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl2 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl3 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id2 = (index_type)blockIdx.y / numbl3;
+      const index_type tile_id3 = (index_type)blockIdx.y % numbl3;
+      const index_type thr_id2 = (index_type)threadIdx.y / m_rp.m_tile[3];
+      const index_type thr_id3 = (index_type)threadIdx.y % m_rp.m_tile[3];
+
+      temp0  =  m_rp.m_tile_end[4];
+      temp1  =  m_rp.m_tile_end[5];
+      const index_type numbl5 = ( temp1 <= max_blocks ? temp1 : max_blocks ) ;
+      const index_type numbl4 = ( temp0*temp1 > max_blocks ? index_type( max_blocks / numbl5 ) :
+          (  temp0 <= max_blocks ? temp0 : max_blocks ) );
+
+      const index_type tile_id4 = (index_type)blockIdx.z / numbl5;
+      const index_type tile_id5 = (index_type)blockIdx.z % numbl5;
+      const index_type thr_id4 = (index_type)threadIdx.z / m_rp.m_tile[5];
+      const index_type thr_id5 = (index_type)threadIdx.z % m_rp.m_tile[5];
+
+      for ( index_type i = tile_id0; i < m_rp.m_tile_end[0]; i += numbl0 ) {
+        const index_type offset_0 = i*m_rp.m_tile[0] + thr_id0;
+        if ( offset_0 < m_rp.m_upper[0] && thr_id0 < m_rp.m_tile[0] ) {
+
+          for ( index_type j = tile_id1; j < m_rp.m_tile_end[1]; j += numbl1 ) {
+            const index_type offset_1 = j*m_rp.m_tile[1] + thr_id1;
+            if ( offset_1 < m_rp.m_upper[1] && thr_id1 < m_rp.m_tile[1] ) {
+
+              for ( index_type k = tile_id2; k < m_rp.m_tile_end[2]; k += numbl2 ) {
+                const index_type offset_2 = k*m_rp.m_tile[2] + thr_id2;
+                if ( offset_2 < m_rp.m_upper[2] && thr_id2 < m_rp.m_tile[2] ) {
+
+                  for ( index_type l = tile_id3; l < m_rp.m_tile_end[3]; l += numbl3 ) {
+                    const index_type offset_3 = l*m_rp.m_tile[3] + thr_id3;
+                    if ( offset_3 < m_rp.m_upper[3] && thr_id3 < m_rp.m_tile[3] ) {
+
+                      for ( index_type m = tile_id4; m < m_rp.m_tile_end[4]; m += numbl4 ) {
+                        const index_type offset_4 = m*m_rp.m_tile[4] + thr_id4;
+                        if ( offset_4 < m_rp.m_upper[4] && thr_id4 < m_rp.m_tile[4] ) {
+
+                          for ( index_type n = tile_id5; n < m_rp.m_tile_end[5]; n += numbl5 ) {
+                            const index_type offset_5 = n*m_rp.m_tile[5] + thr_id5;
+                            if ( offset_5 < m_rp.m_upper[5] && thr_id5 < m_rp.m_tile[5] ) {
+                              m_func(Tag() , offset_0 , offset_1 , offset_2 , offset_3 , offset_4 , offset_5);
+                            }
+                          }
+                        }
+                      }
+                    }
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+};
+
+} // Refactor
+
+// ----------------------------------------------------------------------------------
+
+namespace Reduce {
+
+template < typename T >
+using is_void = std::is_same< T, void >;
+
+template < typename T >
+struct is_array_type : std::false_type
+{
+  using value_type = T;
+};
+
+template < typename T >
+struct is_array_type< T* > : std::true_type
+{
+  using value_type = T;
+};
+
+template < typename T >
+struct is_array_type< T[] > : std::true_type
+{
+  using value_type = T;
+};
+
+// ------------------------------------------------------------------ //
+template< int N , typename RP , typename Functor , typename Tag , typename ValueType , typename Enable = void >
+struct DeviceIterateTile;
+
+// ParallelReduce iteration pattern
+// Scalar reductions
+
+// num_blocks = min( num_tiles, max_num_blocks ); //i.e. determined by number of tiles and reduction algorithm constraints
+// extract n-dim tile offsets (i.e. tile's global starting mulit-index) from the tileid = blockid using tile dimensions
+// local indices within a tile extracted from (index_type)threadIdx.x using tile dims, constrained by blocksize
+// combine tile and local id info for multi-dim global ids
+
+// Pattern:
+// Each block+thread is responsible for a tile+local_id combo (additional when striding by num_blocks)
+// 1. create offset arrays
+// 2. loop over number of tiles, striding by griddim (equal to num tiles, or max num blocks)
+// 3. temps set for tile_idx and thrd_idx, which will be modified
+// 4. if LL vs LR:
+//      determine tile starting point offsets (multidim)
+//      determine local index offsets (multidim)
+//      concatentate tile offset + local offset for global multi-dim index
+//    if offset withinin range bounds AND local offset within tile bounds, call functor
+
+// ValueType = T
+//Rank 2
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,void,ValueType, typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_v ); }
+        }
+      }
+    }
+
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,Tag, ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 3
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,Tag, ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 4
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,Tag,ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 5
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,Tag,ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+//Rank 6
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,void,ValueType , typename std::enable_if< !is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,Tag,ValueType, typename std::enable_if< !is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , ValueType & v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  ValueType & m_v;
+};
+
+
+// ValueType = T[], T*
+//Rank 2
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,void,ValueType, typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<2,RP,Functor,Tag, ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_v ); }
+        }
+      } //end for loop over num_tiles - product of tiles in each direction
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 3
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]); // Move this to first computation, add to m_offset right away
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<3,RP,Functor,Tag, ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  inline __device__
+  void exec_range() const
+  {
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 4
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for void tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<4,RP,Functor,Tag,ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  inline __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 5
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<5,RP,Functor,Tag,ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+//Rank 6
+// Specializations for void tag type
+template< typename RP , typename Functor , typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,void,ValueType , typename std::enable_if< is_array_type::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+
+// Specializations for tag type
+template< typename RP , typename Functor , typename Tag, typename ValueType >
+struct DeviceIterateTile<6,RP,Functor,Tag,ValueType, typename std::enable_if< is_array_type::value && !is_void< Tag >::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using value_type = typename is_array_type< ValueType >::value_type;
+
+  __device__
+  DeviceIterateTile( const RP & rp_ , const Functor & f_ , value_type* v_)
+  : m_rp(rp_)
+  , m_func(f_)
+  , m_v(v_)
+  {}
+
+  static constexpr index_type max_blocks = 65535;
+  //static constexpr index_type max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+
+  inline __device__
+  void exec_range() const
+  {
+    //enum { max_blocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount) };
+    //const index_type max_blocks = static_cast( Kokkos::Impl::cuda_internal_maximum_grid_count() );
+    if ( (index_type)blockIdx.x < m_rp.m_num_tiles && (index_type)threadIdx.y < m_rp.m_prod_tile_dims ) {
+      index_type m_offset[RP::rank]; // tile starting global id offset
+      index_type m_local_offset[RP::rank]; // tile starting global id offset
+
+      for ( index_type tileidx = (index_type)blockIdx.x; tileidx < m_rp.m_num_tiles; tileidx += gridDim.x ) {
+        index_type tile_idx = tileidx; // temp because tile_idx will be modified while determining tile starting point offsets
+        index_type thrd_idx = (index_type)threadIdx.y;
+        bool in_bounds = true;
+
+        // LL
+        if (RP::inner_direction == RP::Left) {
+          for (int i=0; i=0; --i) {
+            m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+            tile_idx /= m_rp.m_tile_end[i];
+
+            // tile-local indices identified with (index_type)threadIdx.y
+            m_local_offset[i] = (thrd_idx % m_rp.m_tile[i]);
+            thrd_idx /= m_rp.m_tile[i];
+
+            m_offset[i] += m_local_offset[i];
+            if ( !(m_offset[i] < m_rp.m_upper[i] && m_local_offset[i] < m_rp.m_tile[i]) ) {
+              in_bounds &= false;
+            }
+          }
+          if ( in_bounds )
+          { m_func( Tag(), m_offset[0], m_offset[1], m_offset[2], m_offset[3], m_offset[4], m_offset[5], m_v ); }
+        }
+      }
+    }
+  } //end exec_range
+
+private:
+  const RP & m_rp;
+  const Functor & m_func;
+  value_type* m_v;
+};
+
+} // Reduce
+
+// ----------------------------------------------------------------------------------
+
+} } } //end namespace Kokkos::Experimental::Impl
+
+#endif
+#endif
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
index 13abcfd93c..cae8ecd489 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp
@@ -53,6 +53,7 @@
 #include 
 #include 
 #include 
+#include 
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -125,53 +126,12 @@ unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits:
 
 #endif
 
-
-namespace Kokkos {
-namespace Impl {
-  struct CudaLockArraysStruct {
-    int* atomic;
-    int* scratch;
-    int* threadid;
-    int n;
-  };
-}
-}
-__device__ __constant__
-#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-extern
-#endif
-Kokkos::Impl::CudaLockArraysStruct kokkos_impl_cuda_lock_arrays ;
-
-#define CUDA_SPACE_ATOMIC_MASK 0x1FFFF
-#define CUDA_SPACE_ATOMIC_XOR_MASK 0x15A39
-
 namespace Kokkos {
 namespace Impl {
   void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false);
 }
 }
 
-namespace Kokkos {
-namespace Impl {
-__device__ inline
-bool lock_address_cuda_space(void* ptr) {
-  size_t offset = size_t(ptr);
-  offset = offset >> 2;
-  offset = offset & CUDA_SPACE_ATOMIC_MASK;
-  return (0 == atomicCAS(&kokkos_impl_cuda_lock_arrays.atomic[offset],0,1));
-}
-
-__device__ inline
-void unlock_address_cuda_space(void* ptr) {
-  size_t offset = size_t(ptr);
-  offset = offset >> 2;
-  offset = offset & CUDA_SPACE_ATOMIC_MASK;
-  atomicExch( &kokkos_impl_cuda_lock_arrays.atomic[ offset ], 0);
-}
-
-}
-}
-
 template< typename T >
 inline
 __device__
@@ -192,7 +152,7 @@ namespace Impl {
 // For 2.0 capability: 48 KB L1 and 16 KB shared
 //----------------------------------------------------------------------------
 
-template< class DriverType >
+template< class DriverType>
 __global__
 static void cuda_parallel_launch_constant_memory()
 {
@@ -202,19 +162,39 @@ static void cuda_parallel_launch_constant_memory()
   driver();
 }
 
-template< class DriverType >
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_constant_memory()
+{
+  const DriverType & driver =
+    *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer );
+
+  driver();
+}
+
+template< class DriverType>
 __global__
 static void cuda_parallel_launch_local_memory( const DriverType driver )
 {
   driver();
 }
 
-template < class DriverType ,
-           bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) >
+template< class DriverType, unsigned int maxTperB, unsigned int minBperSM >
+__global__
+__launch_bounds__(maxTperB, minBperSM)
+static void cuda_parallel_launch_local_memory( const DriverType driver )
+{
+  driver();
+}
+
+template < class DriverType
+         , class LaunchBounds = Kokkos::LaunchBounds<>
+         , bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) >
 struct CudaParallelLaunch ;
 
-template < class DriverType >
-struct CudaParallelLaunch< DriverType , true > {
+template < class DriverType, class LaunchBounds >
+struct CudaParallelLaunch< DriverType, LaunchBounds, true > {
 
   inline
   CudaParallelLaunch( const DriverType & driver
@@ -238,26 +218,19 @@ struct CudaParallelLaunch< DriverType , true > {
       }
       #ifndef KOKKOS_ARCH_KEPLER //On Kepler the L1 has no benefit since it doesn't cache reads
       else if ( shmem ) {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferShared ) );
+        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType, LaunchBounds::maxTperB, LaunchBounds::minBperSM > , cudaFuncCachePreferShared ) );
       } else {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType > , cudaFuncCachePreferL1 ) );
+        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_constant_memory< DriverType, LaunchBounds::maxTperB, LaunchBounds::minBperSM > , cudaFuncCachePreferL1 ) );
       }
       #endif
 
       // Copy functor to constant memory on the device
       cudaMemcpyToSymbol( kokkos_impl_cuda_constant_memory_buffer , & driver , sizeof(DriverType) );
 
-      #ifndef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-      Kokkos::Impl::CudaLockArraysStruct locks;
-      locks.atomic = atomic_lock_array_cuda_space_ptr(false);
-      locks.scratch = scratch_lock_array_cuda_space_ptr(false);
-      locks.threadid = threadid_lock_array_cuda_space_ptr(false);
-      locks.n = Kokkos::Cuda::concurrency();
-      cudaMemcpyToSymbol( kokkos_impl_cuda_lock_arrays , & locks , sizeof(CudaLockArraysStruct) );
-      #endif
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
 
       // Invoke the driver function on the device
-      cuda_parallel_launch_constant_memory< DriverType ><<< grid , block , shmem , stream >>>();
+      cuda_parallel_launch_constant_memory< DriverType, LaunchBounds::maxTperB, LaunchBounds::minBperSM ><<< grid , block , shmem , stream >>>();
 
 #if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
       CUDA_SAFE_CALL( cudaGetLastError() );
@@ -267,8 +240,8 @@ struct CudaParallelLaunch< DriverType , true > {
   }
 };
 
-template < class DriverType >
-struct CudaParallelLaunch< DriverType , false > {
+template < class DriverType, class LaunchBounds >
+struct CudaParallelLaunch< DriverType, LaunchBounds, false > {
 
   inline
   CudaParallelLaunch( const DriverType & driver
@@ -284,22 +257,15 @@ struct CudaParallelLaunch< DriverType , false > {
       }
       #ifndef KOKKOS_ARCH_KEPLER //On Kepler the L1 has no benefit since it doesn't cache reads
       else if ( shmem ) {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_local_memory< DriverType > , cudaFuncCachePreferShared ) );
+        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_local_memory< DriverType, LaunchBounds::maxTperB, LaunchBounds::minBperSM > , cudaFuncCachePreferShared ) );
       } else {
-        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_local_memory< DriverType > , cudaFuncCachePreferL1 ) );
+        CUDA_SAFE_CALL( cudaFuncSetCacheConfig( cuda_parallel_launch_local_memory< DriverType, LaunchBounds::maxTperB, LaunchBounds::minBperSM > , cudaFuncCachePreferL1 ) );
       }
       #endif
 
-      #ifndef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-      Kokkos::Impl::CudaLockArraysStruct locks;
-      locks.atomic = atomic_lock_array_cuda_space_ptr(false);
-      locks.scratch = scratch_lock_array_cuda_space_ptr(false);
-      locks.threadid = threadid_lock_array_cuda_space_ptr(false);
-      locks.n = Kokkos::Cuda::concurrency();
-      cudaMemcpyToSymbol( kokkos_impl_cuda_lock_arrays , & locks , sizeof(CudaLockArraysStruct) );
-      #endif
+      KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE();
 
-      cuda_parallel_launch_local_memory< DriverType ><<< grid , block , shmem , stream >>>( driver );
+      cuda_parallel_launch_local_memory< DriverType, LaunchBounds::maxTperB, LaunchBounds::minBperSM ><<< grid , block , shmem , stream >>>( driver );
 
 #if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK )
       CUDA_SAFE_CALL( cudaGetLastError() );
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
index 406b4f1e22..b699f0d6ba 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp
@@ -230,18 +230,6 @@ void CudaHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t
   } catch(...) {}
 }
 
-constexpr const char* CudaSpace::name() {
-  return m_name;
-}
-
-constexpr const char* CudaUVMSpace::name() {
-  return m_name;
-}
-
-constexpr const char* CudaHostPinnedSpace::name() {
-  return m_name;
-}
-
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
@@ -655,11 +643,12 @@ reallocate_tracked( void * const arg_alloc_ptr
 SharedAllocationRecord< Kokkos::CudaSpace , void > *
 SharedAllocationRecord< Kokkos::CudaSpace , void >::get_record( void * alloc_ptr )
 {
-  using Header     = SharedAllocationHeader ;
   using RecordBase = SharedAllocationRecord< void , void > ;
   using RecordCuda = SharedAllocationRecord< Kokkos::CudaSpace , void > ;
 
 #if 0
+  using Header     = SharedAllocationHeader ;
+
   // Copy the header from the allocation
   Header head ;
 
@@ -812,83 +801,6 @@ print_records( std::ostream & s , const Kokkos::CudaHostPinnedSpace & space , bo
   SharedAllocationRecord< void , void >::print_host_accessible_records( s , "CudaHostPinned" , & s_root_record , detail );
 }
 
-} // namespace Impl
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace {
-  __global__ void init_lock_array_kernel_atomic() {
-    unsigned i = blockIdx.x*blockDim.x + threadIdx.x;
-
-    if(i>>();
-    init_lock_array_kernel_scratch_threadid<<<(Kokkos::Cuda::concurrency()+255)/256,256>>>(Kokkos::Cuda::concurrency());
-  }
-}
-
 void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) {
   static void* ptr = NULL;
   static std::int64_t current_size = 0;
@@ -908,8 +820,8 @@ void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink) {
   return ptr;
 }
 
-}
-}
+} // namespace Impl
+} // namespace Kokkos
 #else
 void KOKKOS_CORE_SRC_CUDA_CUDASPACE_PREVENT_LINK_ERROR() {}
 #endif // KOKKOS_ENABLE_CUDA
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
index daf55cbd97..80e8f9bd8a 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp
@@ -51,6 +51,7 @@
 
 #include 
 #include 
+#include 
 #include 
 #include 
 
@@ -69,9 +70,6 @@
 __device__ __constant__
 unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ;
 
-__device__ __constant__
-Kokkos::Impl::CudaLockArraysStruct kokkos_impl_cuda_lock_arrays ;
-
 #endif
 
 /*--------------------------------------------------------------------------*/
@@ -103,6 +101,7 @@ int cuda_kernel_arch()
   return arch ;
 }
 
+#ifdef KOKKOS_ENABLE_CUDA_UVM
 bool cuda_launch_blocking()
 {
   const char * env = getenv("CUDA_LAUNCH_BLOCKING");
@@ -111,16 +110,13 @@ bool cuda_launch_blocking()
 
   return atoi(env);
 }
+#endif
 
 }
 
 void cuda_device_synchronize()
 {
-//  static const bool launch_blocking = cuda_launch_blocking();
-
-//  if (!launch_blocking) {
-    CUDA_SAFE_CALL( cudaDeviceSynchronize() );
-//  }
+  CUDA_SAFE_CALL( cudaDeviceSynchronize() );
 }
 
 void cuda_internal_error_throw( cudaError e , const char * name, const char * file, const int line )
@@ -240,6 +236,7 @@ public:
   unsigned    m_maxWarpCount ;
   unsigned    m_maxBlock ;
   unsigned    m_maxSharedWords ;
+  uint32_t    m_maxConcurrency ;
   size_type   m_scratchSpaceCount ;
   size_type   m_scratchFlagsCount ;
   size_type   m_scratchUnifiedCount ;
@@ -248,6 +245,7 @@ public:
   size_type * m_scratchSpace ;
   size_type * m_scratchFlags ;
   size_type * m_scratchUnified ;
+  uint32_t  * m_scratchConcurrentBitset ;
   cudaStream_t * m_stream ;
 
   static int was_initialized;
@@ -274,6 +272,7 @@ public:
     , m_maxWarpCount( 0 )
     , m_maxBlock( 0 )
     , m_maxSharedWords( 0 )
+    , m_maxConcurrency( 0 )
     , m_scratchSpaceCount( 0 )
     , m_scratchFlagsCount( 0 )
     , m_scratchUnifiedCount( 0 )
@@ -282,6 +281,7 @@ public:
     , m_scratchSpace( 0 )
     , m_scratchFlags( 0 )
     , m_scratchUnified( 0 )
+    , m_scratchConcurrentBitset( 0 )
     , m_stream( 0 )
     {}
 
@@ -327,7 +327,8 @@ CudaInternal::~CudaInternal()
   if ( m_stream ||
        m_scratchSpace ||
        m_scratchFlags ||
-       m_scratchUnified ) {
+       m_scratchUnified ||
+       m_scratchConcurrentBitset ) {
     std::cerr << "Kokkos::Cuda ERROR: Failed to call Kokkos::Cuda::finalize()"
               << std::endl ;
     std::cerr.flush();
@@ -339,6 +340,7 @@ CudaInternal::~CudaInternal()
   m_maxWarpCount            = 0 ;
   m_maxBlock                = 0 ;
   m_maxSharedWords          = 0 ;
+  m_maxConcurrency          = 0 ;
   m_scratchSpaceCount       = 0 ;
   m_scratchFlagsCount       = 0 ;
   m_scratchUnifiedCount     = 0 ;
@@ -347,6 +349,7 @@ CudaInternal::~CudaInternal()
   m_scratchSpace            = 0 ;
   m_scratchFlags            = 0 ;
   m_scratchUnified          = 0 ;
+  m_scratchConcurrentBitset = 0 ;
   m_stream                  = 0 ;
 }
 
@@ -485,6 +488,33 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
       (void) scratch_space( reduce_block_count * 16 * sizeof(size_type) );
     }
     //----------------------------------
+    // Concurrent bitset for obtaining unique tokens from within
+    // an executing kernel.
+    {
+      const unsigned max_threads_per_sm = 2048 ; // up to capability 7.0
+
+      m_maxConcurrency =
+        max_threads_per_sm * cudaProp.multiProcessorCount ;
+
+      const int32_t buffer_bound =
+         Kokkos::Impl::concurrent_bitset::buffer_bound( m_maxConcurrency );
+
+      // Allocate and initialize uint32_t[ buffer_bound ]
+
+      typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ;
+
+      Record * const r = Record::allocate( Kokkos::CudaSpace()
+                                         , "InternalScratchBitset"
+                                         , sizeof(uint32_t) * buffer_bound );
+
+      Record::increment( r );
+
+      m_scratchConcurrentBitset = reinterpret_cast( r->data() );
+
+      CUDA_SAFE_CALL( cudaMemset( m_scratchConcurrentBitset , 0 , sizeof(uint32_t) * buffer_bound ) );
+
+    }
+    //----------------------------------
 
     if ( stream_count ) {
       m_stream = (cudaStream_t*) ::malloc( stream_count * sizeof(cudaStream_t) );
@@ -543,16 +573,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count )
   cudaThreadSetCacheConfig(cudaFuncCachePreferShared);
 
   // Init the array for used for arbitrarily sized atomics
-  Impl::init_lock_arrays_cuda_space();
-
-  #ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-  Kokkos::Impl::CudaLockArraysStruct locks;
-  locks.atomic = atomic_lock_array_cuda_space_ptr(false);
-  locks.scratch = scratch_lock_array_cuda_space_ptr(false);
-  locks.threadid = threadid_lock_array_cuda_space_ptr(false);
-  locks.n = Kokkos::Cuda::concurrency();
-  cudaMemcpyToSymbol( kokkos_impl_cuda_lock_arrays , & locks , sizeof(CudaLockArraysStruct) );
-  #endif
+  Impl::initialize_host_cuda_lock_arrays();
 }
 
 //----------------------------------------------------------------------------
@@ -635,9 +656,7 @@ void CudaInternal::finalize()
   was_finalized = 1;
   if ( 0 != m_scratchSpace || 0 != m_scratchFlags ) {
 
-    atomic_lock_array_cuda_space_ptr(true);
-    scratch_lock_array_cuda_space_ptr(true);
-    threadid_lock_array_cuda_space_ptr(true);
+    Impl::finalize_host_cuda_lock_arrays();
 
     if ( m_stream ) {
       for ( size_type i = 1 ; i < m_streamCount ; ++i ) {
@@ -653,6 +672,7 @@ void CudaInternal::finalize()
     RecordCuda::decrement( RecordCuda::get_record( m_scratchFlags ) );
     RecordCuda::decrement( RecordCuda::get_record( m_scratchSpace ) );
     RecordHost::decrement( RecordHost::get_record( m_scratchUnified ) );
+    RecordCuda::decrement( RecordCuda::get_record( m_scratchConcurrentBitset ) );
 
     m_cudaDev             = -1 ;
     m_multiProcCount      = 0 ;
@@ -666,6 +686,7 @@ void CudaInternal::finalize()
     m_scratchSpace        = 0 ;
     m_scratchFlags        = 0 ;
     m_scratchUnified      = 0 ;
+    m_scratchConcurrentBitset = 0 ;
     m_stream              = 0 ;
   }
 }
@@ -713,9 +734,8 @@ namespace Kokkos {
 Cuda::size_type Cuda::detect_device_count()
 { return Impl::CudaInternalDevices::singleton().m_cudaDevCount ; }
 
-int Cuda::concurrency() {
-  return 131072;
-}
+int Cuda::concurrency()
+{ return Impl::CudaInternal::singleton().m_maxConcurrency ; }
 
 int Cuda::is_initialized()
 { return Impl::CudaInternal::singleton().is_initialized(); }
@@ -798,7 +818,22 @@ void Cuda::fence()
 const char* Cuda::name() { return "Cuda"; }
 
 } // namespace Kokkos
+
+namespace Kokkos {
+namespace Experimental {
+
+UniqueToken< Kokkos::Cuda , Kokkos::Experimental::UniqueTokenScope::Global >::
+UniqueToken( Kokkos::Cuda const & )
+  : m_buffer( Kokkos::Impl::CudaInternal::singleton().m_scratchConcurrentBitset )
+  , m_count(  Kokkos::Impl::CudaInternal::singleton().m_maxConcurrency )
+  {}
+
+} // namespace Experimental
+} // namespace Kokkos
+
 #else
+
 void KOKKOS_CORE_SRC_CUDA_IMPL_PREVENT_LINK_ERROR() {}
+
 #endif // KOKKOS_ENABLE_CUDA
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.cpp
new file mode 100644
index 0000000000..237022ad23
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.cpp
@@ -0,0 +1,119 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include 
+#include 
+#include 
+
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+namespace Kokkos {
+namespace Impl {
+__device__ __constant__
+CudaLockArrays g_device_cuda_lock_arrays = { nullptr, nullptr, 0 };
+}
+}
+#endif
+
+namespace Kokkos {
+
+namespace {
+
+__global__ void init_lock_array_kernel_atomic() {
+  unsigned i = blockIdx.x*blockDim.x + threadIdx.x;
+  if(i>>();
+  init_lock_array_kernel_threadid<<<(Kokkos::Cuda::concurrency()+255)/256,256>>>(Kokkos::Cuda::concurrency());
+  CUDA_SAFE_CALL(cudaDeviceSynchronize());
+}
+
+void finalize_host_cuda_lock_arrays() {
+  if (g_host_cuda_lock_arrays.atomic == nullptr) return;
+  cudaFree(g_host_cuda_lock_arrays.atomic);
+  g_host_cuda_lock_arrays.atomic = nullptr;
+  cudaFree(g_host_cuda_lock_arrays.scratch);
+  g_host_cuda_lock_arrays.scratch = nullptr;
+  g_host_cuda_lock_arrays.n = 0;
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+  KOKKOS_COPY_CUDA_LOCK_ARRAYS_TO_DEVICE();
+#endif
+}
+
+} // namespace Impl
+
+} // namespace Kokkos
+
+#else
+
+void KOKKOS_CORE_SRC_CUDA_CUDA_LOCKS_PREVENT_LINK_ERROR() {}
+
+#endif
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.hpp
new file mode 100644
index 0000000000..d01f06fb4f
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Locks.hpp
@@ -0,0 +1,166 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_LOCKS_HPP
+#define KOKKOS_CUDA_LOCKS_HPP
+
+#include 
+
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include 
+
+#include 
+
+namespace Kokkos {
+namespace Impl {
+
+struct CudaLockArrays {
+  std::int32_t* atomic;
+  std::int32_t* scratch;
+  std::int32_t n;
+};
+
+/// \brief This global variable in Host space is the central definition
+///        of these arrays.
+extern Kokkos::Impl::CudaLockArrays g_host_cuda_lock_arrays ;
+
+/// \brief After this call, the g_host_cuda_lock_arrays variable has
+///        valid, initialized arrays.
+///
+/// This call is idempotent.
+void initialize_host_cuda_lock_arrays();
+
+/// \brief After this call, the g_host_cuda_lock_arrays variable has
+///        all null pointers, and all array memory has been freed.
+///
+/// This call is idempotent.
+void finalize_host_cuda_lock_arrays();
+
+} // namespace Impl
+} // namespace Kokkos
+
+#if defined( __CUDACC__ )
+
+namespace Kokkos {
+namespace Impl {
+
+/// \brief This global variable in CUDA space is what kernels use
+///        to get access to the lock arrays.
+///
+/// When relocatable device code is enabled, there can be one single
+/// instance of this global variable for the entire executable,
+/// whose definition will be in Kokkos_Cuda_Locks.cpp (and whose declaration
+/// here must then be extern.
+/// This one instance will be initialized by initialize_host_cuda_lock_arrays
+/// and need not be modified afterwards.
+///
+/// When relocatable device code is disabled, an instance of this variable
+/// will be created in every translation unit that sees this header file
+/// (we make this clear by marking it static, meaning no other translation
+///  unit can link to it).
+/// Since the Kokkos_Cuda_Locks.cpp translation unit cannot initialize the
+/// instances in other translation units, we must update this CUDA global
+/// variable based on the Host global variable prior to running any kernels
+/// that will use it.
+/// That is the purpose of the KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE macro.
+__device__ __constant__
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+extern
+#endif
+Kokkos::Impl::CudaLockArrays g_device_cuda_lock_arrays ;
+
+#define CUDA_SPACE_ATOMIC_MASK 0x1FFFF
+
+/// \brief Aquire a lock for the address
+///
+/// This function tries to aquire the lock for the hash value derived
+/// from the provided ptr. If the lock is successfully aquired the
+/// function returns true. Otherwise it returns false.
+__device__ inline
+bool lock_address_cuda_space(void* ptr) {
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & CUDA_SPACE_ATOMIC_MASK;
+  return (0 == atomicCAS(&Kokkos::Impl::g_device_cuda_lock_arrays.atomic[offset],0,1));
+}
+
+/// \brief Release lock for the address
+///
+/// This function releases the lock for the hash value derived
+/// from the provided ptr. This function should only be called
+/// after previously successfully aquiring a lock with
+/// lock_address.
+__device__ inline
+void unlock_address_cuda_space(void* ptr) {
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & CUDA_SPACE_ATOMIC_MASK;
+  atomicExch( &Kokkos::Impl::g_device_cuda_lock_arrays.atomic[ offset ], 0);
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/* Dan Ibanez: it is critical that this code be a macro, so that it will
+   capture the right address for Kokkos::Impl::g_device_cuda_lock_arrays!
+   putting this in an inline function will NOT do the right thing! */
+#define KOKKOS_COPY_CUDA_LOCK_ARRAYS_TO_DEVICE() \
+{ \
+  CUDA_SAFE_CALL(cudaMemcpyToSymbol( \
+        Kokkos::Impl::g_device_cuda_lock_arrays , \
+        & Kokkos::Impl::g_host_cuda_lock_arrays , \
+        sizeof(Kokkos::Impl::CudaLockArrays) ) ); \
+}
+
+#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
+#define KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE()
+#else
+#define KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE() KOKKOS_COPY_CUDA_LOCK_ARRAYS_TO_DEVICE()
+#endif
+
+#endif /* defined( __CUDACC__ ) */
+
+#endif /* defined( KOKKOS_ENABLE_CUDA ) */
+
+#endif /* #ifndef KOKKOS_CUDA_LOCKS_HPP */
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
index 0c8c700e8f..e2eab19e45 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp
@@ -58,6 +58,7 @@
 #include 
 #include 
 #include 
+#include 
 #include 
 
 #if defined(KOKKOS_ENABLE_PROFILING)
@@ -65,6 +66,8 @@
 #include 
 #endif
 
+#include 
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
@@ -318,6 +321,7 @@ private:
   typedef Kokkos::RangePolicy< Traits ... > Policy;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::launch_bounds LaunchBounds ;
 
   const FunctorType  m_functor ;
   const Policy       m_policy ;
@@ -363,7 +367,7 @@ public:
       const dim3 block(  1 , CudaTraits::WarpSize * cuda_internal_maximum_warp_count(), 1);
       const dim3 grid( std::min( ( nwork + block.y - 1 ) / block.y , cuda_internal_maximum_grid_count() ) , 1 , 1);
 
-      CudaParallelLaunch< ParallelFor >( *this , grid , block , 0 );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
     }
 
   ParallelFor( const FunctorType  & arg_functor ,
@@ -373,6 +377,115 @@ public:
     { }
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::Experimental::MDRangePolicy< Traits ... >
+                 , Kokkos::Cuda
+                 >
+{
+private:
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ...  > Policy ;
+  using RP = Policy;
+  typedef typename Policy::array_index_type array_index_type;
+  typedef typename Policy::index_type index_type;
+  typedef typename Policy::launch_bounds LaunchBounds;
+
+
+  const FunctorType m_functor ;
+  const Policy      m_rp ;
+
+public:
+
+  inline
+  __device__
+  void operator()(void) const
+    {
+      Kokkos::Experimental::Impl::Refactor::DeviceIterateTile(m_rp,m_functor).exec_range();
+    }
+
+
+  inline
+  void execute() const
+  {
+    const array_index_type maxblocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount);
+    if ( RP::rank == 2 )
+    {
+      const dim3 block( m_rp.m_tile[0] , m_rp.m_tile[1] , 1);
+      const dim3 grid(
+            std::min( ( m_rp.m_upper[0] - m_rp.m_lower[0] + block.x - 1 ) / block.x , maxblocks )
+          , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks )
+          , 1
+          );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 3 )
+    {
+      const dim3 block( m_rp.m_tile[0] , m_rp.m_tile[1] , m_rp.m_tile[2] );
+      const dim3 grid(
+          std::min( ( m_rp.m_upper[0] - m_rp.m_lower[0] + block.x - 1 ) / block.x , maxblocks )
+        , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks )
+        , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.z - 1 ) / block.z , maxblocks )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 4 )
+    {
+      // id0,id1 encoded within threadIdx.x; id2 to threadIdx.y; id3 to threadIdx.z
+      const dim3 block( m_rp.m_tile[0]*m_rp.m_tile[1] , m_rp.m_tile[2] , m_rp.m_tile[3] );
+      const dim3 grid(
+          std::min( static_cast( m_rp.m_tile_end[0] * m_rp.m_tile_end[1] )
+                  , static_cast(maxblocks) )
+        , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.y - 1 ) / block.y , maxblocks )
+        , std::min( ( m_rp.m_upper[3] - m_rp.m_lower[3] + block.z - 1 ) / block.z , maxblocks )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 5 )
+    {
+      // id0,id1 encoded within threadIdx.x; id2,id3 to threadIdx.y; id4 to threadIdx.z
+      const dim3 block( m_rp.m_tile[0]*m_rp.m_tile[1] , m_rp.m_tile[2]*m_rp.m_tile[3] , m_rp.m_tile[4] );
+      const dim3 grid(
+          std::min( static_cast( m_rp.m_tile_end[0] * m_rp.m_tile_end[1] )
+                  , static_cast(maxblocks) )
+        , std::min( static_cast( m_rp.m_tile_end[2] * m_rp.m_tile_end[3] )
+                  , static_cast(maxblocks) )
+        , std::min( ( m_rp.m_upper[4] - m_rp.m_lower[4] + block.z - 1 ) / block.z , maxblocks )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else if ( RP::rank == 6 )
+    {
+      // id0,id1 encoded within threadIdx.x; id2,id3 to threadIdx.y; id4,id5 to threadIdx.z
+      const dim3 block( m_rp.m_tile[0]*m_rp.m_tile[1] , m_rp.m_tile[2]*m_rp.m_tile[3] , m_rp.m_tile[4]*m_rp.m_tile[5] );
+      const dim3 grid(
+          std::min( static_cast( m_rp.m_tile_end[0] * m_rp.m_tile_end[1] )
+                  , static_cast(maxblocks) )
+        ,  std::min( static_cast( m_rp.m_tile_end[2] * m_rp.m_tile_end[3] )
+                  , static_cast(maxblocks) )
+        , std::min( static_cast( m_rp.m_tile_end[4] * m_rp.m_tile_end[5] )
+                  , static_cast(maxblocks) )
+        );
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 );
+    }
+    else
+    {
+      printf("Kokkos::MDRange Error: Exceeded rank bounds with Cuda\n");
+      Kokkos::abort("Aborting");
+    }
+
+  } //end execute
+
+//  inline
+  ParallelFor( const FunctorType & arg_functor
+             , Policy arg_policy )
+    : m_functor( arg_functor )
+    , m_rp(  arg_policy )
+    {}
+};
+
+
 template< class FunctorType , class ... Properties >
 class ParallelFor< FunctorType
                  , Kokkos::TeamPolicy< Properties ... >
@@ -384,6 +497,7 @@ private:
   typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... >   Policy ;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::launch_bounds  LaunchBounds ;
 
 public:
 
@@ -430,15 +544,15 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __shared__ int base_thread_id;
       if (threadIdx.x==0 && threadIdx.y==0 ) {
-        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % kokkos_impl_cuda_lock_arrays.n;
+        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % Kokkos::Impl::g_device_cuda_lock_arrays.n;
         threadid = ((threadid + blockDim.x * blockDim.y-1)/(blockDim.x * blockDim.y)) * blockDim.x * blockDim.y;
-        if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
+        if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
         int done = 0;
         while (!done) {
-          done = (0 == atomicCAS(&kokkos_impl_cuda_lock_arrays.atomic[threadid],0,1));
+          done = (0 == atomicCAS(&Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid],0,1));
           if(!done) {
             threadid += blockDim.x * blockDim.y;
-            if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid = 0;
+            if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid = 0;
           }
         }
         base_thread_id = threadid;
@@ -448,7 +562,8 @@ public:
     }
 
 
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+    const int int_league_size = (int)m_league_size;
+    for ( int league_rank = blockIdx.x ; league_rank < int_league_size ; league_rank += gridDim.x ) {
 
       this-> template exec_team< WorkTag >(
         typename Policy::member_type( kokkos_impl_cuda_shared_memory()
@@ -462,7 +577,7 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __syncthreads();
       if (threadIdx.x==0 && threadIdx.y==0 )
-        kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+        Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid]=0;
     }
   }
 
@@ -473,7 +588,7 @@ public:
       const dim3 grid( int(m_league_size) , 1 , 1 );
       const dim3 block( int(m_vector_size) , int(m_team_size) , 1 );
 
-      CudaParallelLaunch< ParallelFor >( *this, grid, block, shmem_size_total ); // copy to device and execute
+      CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute
 
     }
 
@@ -529,6 +644,7 @@ private:
   typedef typename Policy::WorkRange    WorkRange ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::member_type  Member ;
+  typedef typename Policy::launch_bounds LaunchBounds ;
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
@@ -563,6 +679,7 @@ private:
   typedef int DummySHMEMReductionType;
 
 public:
+  // Make the exec_range calls call to Reduce::DeviceIterateTile
   template< class TagType >
   __device__ inline
   typename std::enable_if< std::is_same< TagType , void >::value >::type
@@ -686,7 +803,7 @@ public:
 
       const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y );
 
-      CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem ); // copy to device and execute
+      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
 
       Cuda::fence();
 
@@ -737,6 +854,232 @@ public:
   { }
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::Experimental::MDRangePolicy< Traits ... >
+                    , ReducerType
+                    , Kokkos::Cuda
+                    >
+{
+private:
+
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ... > Policy ;
+  typedef typename Policy::array_index_type                 array_index_type;
+  typedef typename Policy::index_type                       index_type;
+
+  typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::member_type  Member ;
+  typedef typename Policy::launch_bounds LaunchBounds;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTag > ValueJoin ;
+
+public:
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::value_type      value_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  typedef FunctorType                           functor_type ;
+  typedef Cuda::size_type                       size_type ;
+
+  // Algorithmic constraints: blockSize is a power of two AND blockDim.y == blockDim.z == 1
+
+  const FunctorType   m_functor ;
+  const Policy        m_policy ; // used for workrange and nwork
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+  size_type *         m_scratch_space ;
+  size_type *         m_scratch_flags ;
+  size_type *         m_unified_space ;
+
+  typedef typename Kokkos::Experimental::Impl::Reduce::DeviceIterateTile DeviceIteratePattern;
+
+  // Shall we use the shfl based reduction or not (only use it for static sized types of more than 128bit
+  enum { UseShflReduction = ((sizeof(value_type)>2*sizeof(double)) && ValueTraits::StaticValueSize) };
+  // Some crutch to do function overloading
+private:
+  typedef double DummyShflReductionType;
+  typedef int DummySHMEMReductionType;
+
+public:
+  inline
+  __device__
+  void
+  exec_range( reference_type update ) const
+  {
+    Kokkos::Experimental::Impl::Reduce::DeviceIterateTile(m_policy, m_functor, update).exec_range();
+  }
+
+  inline
+  __device__
+  void operator() (void) const {
+    run(Kokkos::Impl::if_c::select(1,1.0) );
+  }
+
+  __device__ inline
+  void run(const DummySHMEMReductionType& ) const
+  {
+    const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+      word_count( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) / sizeof(size_type) );
+
+    {
+      reference_type value =
+        ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , kokkos_impl_cuda_shared_memory() + threadIdx.y * word_count.value );
+
+      // Number of blocks is bounded so that the reduction can be limited to two passes.
+      // Each thread block is given an approximately equal amount of work to perform.
+      // Accumulate the values for this block.
+      // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
+
+      this-> exec_range( value );
+    }
+
+    // Reduce with final value at blockDim.y - 1 location.
+    // Problem: non power-of-two blockDim
+    if ( cuda_single_inter_block_reduce_scan(
+           ReducerConditional::select(m_functor , m_reducer) , blockIdx.x , gridDim.x ,
+           kokkos_impl_cuda_shared_memory() , m_scratch_space , m_scratch_flags ) ) {
+
+      // This is the final block with the final result at the final threads' location
+      size_type * const shared = kokkos_impl_cuda_shared_memory() + ( blockDim.y - 1 ) * word_count.value ;
+      size_type * const global = m_unified_space ? m_unified_space : m_scratch_space ;
+
+      if ( threadIdx.y == 0 ) {
+        Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , shared );
+      }
+
+      if ( CudaTraits::WarpSize < word_count.value ) { __syncthreads(); }
+
+      for ( unsigned i = threadIdx.y ; i < word_count.value ; i += blockDim.y ) { global[i] = shared[i]; }
+    }
+  }
+
+  __device__ inline
+   void run(const DummyShflReductionType&) const
+   {
+
+     value_type value;
+     ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , &value);
+     // Number of blocks is bounded so that the reduction can be limited to two passes.
+     // Each thread block is given an approximately equal amount of work to perform.
+     // Accumulate the values for this block.
+     // The accumulation ordering does not match the final pass, but is arithmatically equivalent.
+
+     const Member work_part =
+       ( ( m_policy.m_num_tiles + ( gridDim.x - 1 ) ) / gridDim.x ); //portion of tiles handled by each block
+
+     this-> exec_range( value );
+
+     pointer_type const result = (pointer_type) (m_unified_space ? m_unified_space : m_scratch_space) ;
+
+     int max_active_thread = work_part < blockDim.y ? work_part:blockDim.y;
+     max_active_thread = (max_active_thread == 0)?blockDim.y:max_active_thread;
+
+     value_type init;
+     ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , &init);
+     if(Impl::cuda_inter_block_reduction
+         (value,init,ValueJoin(ReducerConditional::select(m_functor , m_reducer)),m_scratch_space,result,m_scratch_flags,max_active_thread)) {
+       const unsigned id = threadIdx.y*blockDim.x + threadIdx.x;
+       if(id==0) {
+         Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , (void*) &value );
+         *result = value;
+       }
+     }
+   }
+
+  // Determine block size constrained by shared memory:
+  static inline
+  unsigned local_block_size( const FunctorType & f )
+    {
+      unsigned n = CudaTraits::WarpSize * 8 ;
+      while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; }
+      return n ;
+    }
+
+  inline
+  void execute()
+    {
+      const int nwork = m_policy.m_num_tiles;
+      if ( nwork ) {
+        int block_size = m_policy.m_prod_tile_dims;
+        // CONSTRAINT: Algorithm requires block_size >= product of tile dimensions
+        // Nearest power of two
+        int exponent_pow_two = std::ceil( std::log2(block_size) );
+        block_size = std::pow(2, exponent_pow_two);
+        int suggested_blocksize = local_block_size( m_functor );
+
+        block_size = (block_size > suggested_blocksize) ? block_size : suggested_blocksize ; //Note: block_size must be less than or equal to 512
+
+
+        m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ );
+        m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) );
+        m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) );
+
+        // REQUIRED ( 1 , N , 1 )
+        const dim3 block( 1 , block_size , 1 );
+        // Required grid.x <= block.y
+        const dim3 grid( std::min( int(block.y) , int( nwork ) ) , 1 , 1 );
+
+      const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y );
+
+      CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
+
+      Cuda::fence();
+
+      if ( m_result_ptr ) {
+        if ( m_unified_space ) {
+          const int count = ValueTraits::value_count( ReducerConditional::select(m_functor , m_reducer)  );
+          for ( int i = 0 ; i < count ; ++i ) { m_result_ptr[i] = pointer_type(m_unified_space)[i] ; }
+        }
+        else {
+          const int size = ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer)  );
+          DeepCopy( m_result_ptr , m_scratch_space , size );
+        }
+      }
+    }
+    else {
+      if (m_result_ptr) {
+        ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , m_result_ptr );
+      }
+    }
+  }
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & arg_functor
+                , const Policy       & arg_policy
+                , const HostViewType & arg_result
+                , typename std::enable_if<
+                   Kokkos::is_view< HostViewType >::value
+                ,void*>::type = NULL)
+  : m_functor( arg_functor )
+  , m_policy(  arg_policy )
+  , m_reducer( InvalidType() )
+  , m_result_ptr( arg_result.ptr_on_device() )
+  , m_scratch_space( 0 )
+  , m_scratch_flags( 0 )
+  , m_unified_space( 0 )
+  {}
+
+  ParallelReduce( const FunctorType  & arg_functor
+                , const Policy       & arg_policy
+                , const ReducerType & reducer)
+  : m_functor( arg_functor )
+  , m_policy(  arg_policy )
+  , m_reducer( reducer )
+  , m_result_ptr( reducer.view().ptr_on_device() )
+  , m_scratch_space( 0 )
+  , m_scratch_flags( 0 )
+  , m_unified_space( 0 )
+  {}
+};
+
+
 //----------------------------------------------------------------------------
 
 #if 1
@@ -753,6 +1096,7 @@ private:
   typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... >  Policy ;
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
+  typedef typename Policy::launch_bounds     LaunchBounds ;
 
   typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
   typedef typename ReducerConditional::type ReducerTypeFwd;
@@ -819,15 +1163,15 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __shared__ int base_thread_id;
       if (threadIdx.x==0 && threadIdx.y==0 ) {
-        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % kokkos_impl_cuda_lock_arrays.n;
+        threadid = ((blockIdx.x*blockDim.z + threadIdx.z) * blockDim.x * blockDim.y) % Kokkos::Impl::g_device_cuda_lock_arrays.n;
         threadid = ((threadid + blockDim.x * blockDim.y-1)/(blockDim.x * blockDim.y)) * blockDim.x * blockDim.y;
-        if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
+        if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid-=blockDim.x * blockDim.y;
         int done = 0;
         while (!done) {
-          done = (0 == atomicCAS(&kokkos_impl_cuda_lock_arrays.atomic[threadid],0,1));
+          done = (0 == atomicCAS(&Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid],0,1));
           if(!done) {
             threadid += blockDim.x * blockDim.y;
-            if(threadid > kokkos_impl_cuda_lock_arrays.n) threadid = 0;
+            if(threadid > Kokkos::Impl::g_device_cuda_lock_arrays.n) threadid = 0;
           }
         }
         base_thread_id = threadid;
@@ -840,7 +1184,7 @@ public:
     if ( m_scratch_size[1]>0 ) {
       __syncthreads();
       if (threadIdx.x==0 && threadIdx.y==0 )
-        kokkos_impl_cuda_lock_arrays.atomic[threadid]=0;
+        Kokkos::Impl::g_device_cuda_lock_arrays.scratch[threadid]=0;
     }
   }
 
@@ -854,7 +1198,8 @@ public:
       ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , kokkos_impl_cuda_shared_memory() + threadIdx.y * word_count.value );
 
     // Iterate this block through the league
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+    const int int_league_size = (int)m_league_size;
+    for ( int league_rank = blockIdx.x ; league_rank < int_league_size ; league_rank += gridDim.x ) {
       this-> template exec_team< WorkTag >
         ( Member( kokkos_impl_cuda_shared_memory() + m_team_begin
                                         , m_shmem_begin
@@ -894,7 +1239,8 @@ public:
     ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , &value);
 
     // Iterate this block through the league
-    for ( int league_rank = blockIdx.x ; league_rank < m_league_size ; league_rank += gridDim.x ) {
+    const int int_league_size = (int)m_league_size;
+    for ( int league_rank = blockIdx.x ; league_rank < int_league_size ; league_rank += gridDim.x ) {
       this-> template exec_team< WorkTag >
         ( Member( kokkos_impl_cuda_shared_memory() + m_team_begin
                                         , m_shmem_begin
@@ -936,7 +1282,7 @@ public:
         const dim3 grid( block_count , 1 , 1 );
         const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ;
 
-        CudaParallelLaunch< ParallelReduce >( *this, grid, block, shmem_size_total ); // copy to device and execute
+        CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute
 
         Cuda::fence();
 
@@ -975,12 +1321,6 @@ public:
   , m_shmem_begin( 0 )
   , m_shmem_size( 0 )
   , m_scratch_ptr{NULL,NULL}
-  , m_league_size( arg_policy.league_size() )
-  , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
-      Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >( arg_functor , arg_policy.vector_length(),
-                                                               arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
-                                                               arg_policy.vector_length() )
-  , m_vector_size( arg_policy.vector_length() )
   , m_scratch_size{
     arg_policy.scratch_size(0,( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
         Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >( arg_functor , arg_policy.vector_length(),
@@ -991,6 +1331,12 @@ public:
                                                                  arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
                                                                  arg_policy.vector_length() )
         )}
+  , m_league_size( arg_policy.league_size() )
+  , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() :
+      Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce >( arg_functor , arg_policy.vector_length(),
+                                                               arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) /
+                                                               arg_policy.vector_length() )
+  , m_vector_size( arg_policy.vector_length() )
   {
     // Return Init value if the number of worksets is zero
     if( arg_policy.league_size() == 0) {
@@ -1150,6 +1496,7 @@ private:
   typedef typename reducer_type<>::pointer_type    pointer_type ;
   typedef typename reducer_type<>::reference_type  reference_type ;
   typedef typename reducer_type<>::value_type      value_type ;
+  typedef typename Policy::launch_bounds           LaunchBounds ;
 
   typedef Kokkos::Impl::FunctorAnalysis
     < Kokkos::Impl::FunctorPatternInterface::REDUCE
@@ -1273,7 +1620,7 @@ public:
         const int  shmem = m_shmem_team_begin + m_shmem_team_size ;
 
         // copy to device and execute
-        CudaParallelLaunch( *this, grid, block, shmem );
+        CudaParallelLaunch( *this, grid, block, shmem );
 
         Cuda::fence();
 
@@ -1373,7 +1720,7 @@ public:
 
     if ( CudaTraits::WarpSize < team_threads ) {
       // Need inter-warp team reduction (collectives) shared memory
-      // Speculate an upper bound for the value size 
+      // Speculate an upper bound for the value size
 
       m_shmem_team_begin =
         align_scratch( CudaTraits::warp_count(team_threads) * sizeof(double) );
@@ -1426,7 +1773,7 @@ public:
 
     // Reduce space has claim flag followed by vaue buffer
     const int global_reduce_value_size =
-      max_concurrent_block * 
+      max_concurrent_block *
       ( aligned_flag_size + align_scratch( value_size ) );
 
     // Scratch space has claim flag followed by scratch buffer
@@ -1469,6 +1816,7 @@ private:
   typedef typename Policy::member_type  Member ;
   typedef typename Policy::work_tag     WorkTag ;
   typedef typename Policy::WorkRange    WorkRange ;
+  typedef typename Policy::launch_bounds  LaunchBounds ;
 
   typedef Kokkos::Impl::FunctorValueTraits< FunctorType, WorkTag > ValueTraits ;
   typedef Kokkos::Impl::FunctorValueInit<   FunctorType, WorkTag > ValueInit ;
@@ -1655,10 +2003,10 @@ public:
         const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 );
 
         m_final = false ;
-        CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
 
         m_final = true ;
-        CudaParallelLaunch< ParallelScan >( *this, grid, block, shmem ); // copy to device and execute
+        CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute
       }
     }
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
index 432c7895cc..709cbbd534 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp
@@ -151,7 +151,7 @@ template< class ValueType , class JoinOp>
 __device__
 inline void cuda_intra_warp_reduction( ValueType& result,
                                        const JoinOp& join,
-                                       const int max_active_thread = blockDim.y) {
+                                       const uint32_t max_active_thread = blockDim.y) {
 
   unsigned int shift = 1;
 
@@ -268,29 +268,33 @@ bool cuda_inter_block_reduction( typename FunctorValueTraits< FunctorType , ArgT
         if( id + 1 < int(gridDim.x) )
           join(value, tmp);
       }
+      int active = __ballot(1);
       if (int(blockDim.x*blockDim.y) > 2) {
         value_type tmp = Kokkos::shfl_down(value, 2,32);
         if( id + 2 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += __ballot(1);
       if (int(blockDim.x*blockDim.y) > 4) {
         value_type tmp = Kokkos::shfl_down(value, 4,32);
         if( id + 4 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += __ballot(1);
       if (int(blockDim.x*blockDim.y) > 8) {
         value_type tmp = Kokkos::shfl_down(value, 8,32);
         if( id + 8 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += __ballot(1);
       if (int(blockDim.x*blockDim.y) > 16) {
         value_type tmp = Kokkos::shfl_down(value, 16,32);
         if( id + 16 < int(gridDim.x) )
           join(value, tmp);
       }
+      active += __ballot(1);
     }
   }
-
   //The last block has in its thread=0 the global reduction value through "value"
   return last_block;
 #else
@@ -302,7 +306,7 @@ template< class ReducerType >
 __device__ inline
 typename std::enable_if< Kokkos::is_reducer::value >::type
 cuda_intra_warp_reduction( const ReducerType& reducer,
-                           const int max_active_thread = blockDim.y) {
+                           const uint32_t max_active_thread = blockDim.y) {
 
   typedef typename ReducerType::value_type ValueType;
 
@@ -428,26 +432,31 @@ cuda_inter_block_reduction( const ReducerType& reducer,
         if( id + 1 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      int active = __ballot(1);
       if (int(blockDim.x*blockDim.y) > 2) {
         value_type tmp = Kokkos::shfl_down(value, 2,32);
         if( id + 2 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += __ballot(1);
       if (int(blockDim.x*blockDim.y) > 4) {
         value_type tmp = Kokkos::shfl_down(value, 4,32);
         if( id + 4 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += __ballot(1);
       if (int(blockDim.x*blockDim.y) > 8) {
         value_type tmp = Kokkos::shfl_down(value, 8,32);
         if( id + 8 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += __ballot(1);
       if (int(blockDim.x*blockDim.y) > 16) {
         value_type tmp = Kokkos::shfl_down(value, 16,32);
         if( id + 16 < int(gridDim.x) )
           reducer.join(value, tmp);
       }
+      active += __ballot(1);
     }
   }
 
@@ -594,7 +603,7 @@ bool cuda_single_inter_block_reduce_scan( const FunctorType     & functor ,
   typedef FunctorValueOps<    FunctorType , ArgTag >  ValueOps ;
 
   typedef typename ValueTraits::pointer_type    pointer_type ;
-  typedef typename ValueTraits::reference_type  reference_type ;
+  //typedef typename ValueTraits::reference_type  reference_type ;
 
   // '__ffs' = position of the least significant bit set to 1.
   // 'blockDim.y' is guaranteed to be a power of two so this
@@ -637,7 +646,7 @@ bool cuda_single_inter_block_reduce_scan( const FunctorType     & functor ,
 
     {
       void * const shared_ptr = shared_data + word_count.value * threadIdx.y ;
-      reference_type shared_value = ValueInit::init( functor , shared_ptr );
+      /* reference_type shared_value = */ ValueInit::init( functor , shared_ptr );
 
       for ( size_type i = b ; i < e ; ++i ) {
         ValueJoin::join( functor , shared_ptr , global_data + word_count.value * i );
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
index 3c6f0a5dda..5f08800c40 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp
@@ -58,25 +58,56 @@ template class TaskQueue< Kokkos::Cuda > ;
 
 //----------------------------------------------------------------------------
 
+#if defined( KOKKOS_DEBUG )
+
+__device__
+void verify_warp_convergence( const char * const where )
+{
+  const unsigned b = __ballot(1);
+
+  if ( b != ~0u ) {
+
+printf(" verify_warp_convergence( %s ) (%d,%d,%d) (%d,%d,%d) failed %x\n"
+      , where
+      , blockIdx.x
+      , blockIdx.y
+      , blockIdx.z
+      , threadIdx.x
+      , threadIdx.y
+      , threadIdx.z
+      , b );
+
+  }
+}
+
+#endif // #if defined( KOKKOS_DEBUG )
+
+//----------------------------------------------------------------------------
+
 __device__
 void TaskQueueSpecialization< Kokkos::Cuda >::driver
-  ( TaskQueueSpecialization< Kokkos::Cuda >::queue_type * const queue )
+  ( TaskQueueSpecialization< Kokkos::Cuda >::queue_type * const queue 
+  , int32_t shmem_per_warp )
 {
   using Member = TaskExec< Kokkos::Cuda > ;
   using Queue  = TaskQueue< Kokkos::Cuda > ;
-  using task_root_type = TaskBase< Kokkos::Cuda , void , void > ;
+  using task_root_type = TaskBase< void , void , void > ;
+
+  extern __shared__ int32_t shmem_all[];
 
   task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
 
-  Member single_exec( 1 );
-  Member team_exec( blockDim.y );
+  int32_t * const warp_shmem =
+    shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t);
+
+  task_root_type * const task_shmem = (task_root_type *) warp_shmem ;
 
   const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ;
 
-  union {
-    task_root_type * ptr ;
-    int              raw[2] ;
-  } task ;
+  Member single_exec( warp_shmem , 1 );
+  Member team_exec( warp_shmem , blockDim.y );
+
+  task_root_type * task_ptr ;
 
   // Loop until all queues are empty and no tasks in flight
 
@@ -87,41 +118,86 @@ void TaskQueueSpecialization< Kokkos::Cuda >::driver
 
     if ( 0 == warp_lane ) {
 
-      task.ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
+      task_ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
 
       // Loop by priority and then type
-      for ( int i = 0 ; i < Queue::NumQueue && end == task.ptr ; ++i ) {
-        for ( int j = 0 ; j < 2 && end == task.ptr ; ++j ) {
-          task.ptr = Queue::pop_ready_task( & queue->m_ready[i][j] );
+      for ( int i = 0 ; i < Queue::NumQueue && end == task_ptr ; ++i ) {
+        for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) {
+          task_ptr = Queue::pop_ready_task( & queue->m_ready[i][j] );
         }
       }
 
 #if 0
 printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
-      , uintptr_t(task.ptr));
+      , uintptr_t(task_ptr));
 #endif
 
     }
 
     // shuffle broadcast
 
-    task.raw[0] = __shfl( task.raw[0] , 0 );
-    task.raw[1] = __shfl( task.raw[1] , 0 );
+    ((int*) & task_ptr )[0] = __shfl( ((int*) & task_ptr )[0] , 0 );
+    ((int*) & task_ptr )[1] = __shfl( ((int*) & task_ptr )[1] , 0 );
 
-    if ( 0 == task.ptr ) break ; // 0 == queue->m_ready_count
+#if defined( KOKKOS_DEBUG )
+    verify_warp_convergence("task_ptr");
+#endif
 
-    if ( end != task.ptr ) {
-      if ( task_root_type::TaskTeam == task.ptr->m_task_type ) {
+    if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count
+
+    if ( end != task_ptr ) {
+
+      // Whole warp copy task's closure to/from shared memory.
+      // Use all threads of warp for coalesced read/write.
+
+      int32_t const b = sizeof(task_root_type) / sizeof(int32_t);
+      int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t);
+
+      int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ;
+
+      // copy global to shared memory:
+
+      for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
+        warp_shmem[i] = task_mem[i] ;
+      }
+
+      Kokkos::memory_fence();
+
+      // Copy done - use memory fence so that memory writes are visible.
+      // For reliable warp convergence on Pascal and Volta an explicit
+      // warp level synchronization will also be required.
+
+      if ( task_root_type::TaskTeam == task_shmem->m_task_type ) {
         // Thread Team Task
-        (*task.ptr->m_apply)( task.ptr , & team_exec );
+        (*task_shmem->m_apply)( task_shmem , & team_exec );
       }
       else if ( 0 == threadIdx.y ) {
         // Single Thread Task
-        (*task.ptr->m_apply)( task.ptr , & single_exec );
+        (*task_shmem->m_apply)( task_shmem , & single_exec );
       }
 
+      // copy shared to global memory:
+
+      for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) {
+        task_mem[i] = warp_shmem[i] ;
+      }
+
+      Kokkos::memory_fence();
+
+#if defined( KOKKOS_DEBUG )
+    verify_warp_convergence("apply");
+#endif
+
+      // If respawn requested copy respawn data back to main memory
+
       if ( 0 == warp_lane ) {
-        queue->complete( task.ptr );
+
+        if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) {
+          ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ;
+          ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ;
+        }
+
+        queue->complete( task_ptr );
       }
     }
   } while(1);
@@ -130,18 +206,20 @@ printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
 namespace {
 
 __global__
-void cuda_task_queue_execute( TaskQueue< Kokkos::Cuda > * queue )
-{ TaskQueueSpecialization< Kokkos::Cuda >::driver( queue ); }
+void cuda_task_queue_execute( TaskQueue< Kokkos::Cuda > * queue 
+                            , int32_t shmem_size )
+{ TaskQueueSpecialization< Kokkos::Cuda >::driver( queue , shmem_size ); }
 
 }
 
 void TaskQueueSpecialization< Kokkos::Cuda >::execute
   ( TaskQueue< Kokkos::Cuda > * const queue )
 {
+  const int shared_per_warp = 2048 ;
   const int warps_per_block = 4 ;
   const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 );
   const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block );
-  const int shared = 0 ;
+  const int shared_total = shared_per_warp * warps_per_block ;
   const cudaStream_t stream = 0 ;
 
   CUDA_SAFE_CALL( cudaDeviceSynchronize() );
@@ -159,7 +237,7 @@ printf("cuda_task_queue_execute before\n");
   //
   // CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , stack_size ) );
 
-  cuda_task_queue_execute<<< grid , block , shared , stream >>>( queue );
+  cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( queue , shared_per_warp );
 
   CUDA_SAFE_CALL( cudaGetLastError() );
 
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
index 5d08219ea5..4a52985d29 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp
@@ -57,7 +57,7 @@ namespace {
 template< typename TaskType >
 __global__
 void set_cuda_task_base_apply_function_pointer
-  ( TaskBase::function_type * ptr )
+  ( TaskBase::function_type * ptr )
 { *ptr = TaskType::apply ; }
 
 }
@@ -78,7 +78,7 @@ public:
   void iff_single_thread_recursive_execute( queue_type * const ) {}
 
   __device__
-  static void driver( queue_type * const );
+  static void driver( queue_type * const , int32_t );
 
   static
   void execute( queue_type * const );
@@ -106,7 +106,14 @@ public:
 
 extern template class TaskQueue< Kokkos::Cuda > ;
 
+}} /* namespace Kokkos::Impl */
+
 //----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
 /**\brief  Impl::TaskExec is the TaskScheduler::member_type
  *         passed to tasks running in a Cuda space.
  *
@@ -134,11 +141,13 @@ private:
   friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda > ;
   friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Cuda > ;
 
+  int32_t * m_team_shmem ;
   const int m_team_size ;
 
   __device__
-  TaskExec( int arg_team_size = blockDim.y )
-    : m_team_size( arg_team_size ) {}
+  TaskExec( int32_t * arg_team_shmem , int arg_team_size = blockDim.y )
+    : m_team_shmem( arg_team_shmem )
+    , m_team_size( arg_team_size ) {}
 
 public:
 
@@ -154,7 +163,13 @@ public:
 
 };
 
+}} /* namespace Kokkos::Impl */
+
 //----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
 
 template
 struct TeamThreadRangeBoundariesStruct >
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
index 084daa098b..3f3d85ecd1 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp
@@ -106,7 +106,7 @@ private:
   typedef Kokkos::Cuda                           execution_space ;
   typedef execution_space::scratch_memory_space  scratch_memory_space ;
 
-  void                * m_team_reduce ;
+  mutable void        * m_team_reduce ;
   scratch_memory_space  m_team_shared ;
   int                   m_team_reduce_size ;
   int                   m_league_rank ;
@@ -166,7 +166,7 @@ public:
       if ( 1 == blockDim.z ) { // team == block
         __syncthreads();
         // Wait for shared data write until all threads arrive here
-        if ( threadIdx.x == 0 && threadIdx.y == thread_id ) {
+        if ( threadIdx.x == 0u && threadIdx.y == (uint32_t)thread_id ) {
           *((ValueType*) m_team_reduce) = val ;
         }
         __syncthreads(); // Wait for shared data read until root thread writes
@@ -210,7 +210,7 @@ public:
       const int wx =
         ( threadIdx.x + blockDim.x * threadIdx.y ) & CudaTraits::WarpIndexMask ;
 
-      for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+      for ( int i = CudaTraits::WarpSize ; (int)blockDim.x <= ( i >>= 1 ) ; ) {
 
         cuda_shfl_down( reducer.reference() , tmp , i , CudaTraits::WarpSize );
 
@@ -354,7 +354,7 @@ public:
 
       for ( int i = blockDim.x ; ( i >>= 1 ) ; ) {
         cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x );
-        if ( threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); }
+        if ( (int)threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); }
       }
 
       // Broadcast from root lane to all other lanes.
@@ -410,7 +410,7 @@ public:
 
         value_type tmp( reducer.reference() );
 
-        for ( int i = CudaTraits::WarpSize ; blockDim.x <= ( i >>= 1 ) ; ) {
+        for ( int i = CudaTraits::WarpSize ; (int)blockDim.x <= ( i >>= 1 ) ; ) {
 
           cuda_shfl_down( reducer.reference(), tmp, i, CudaTraits::WarpSize );
 
@@ -479,7 +479,7 @@ public:
 
           __threadfence(); // Wait until global write is visible.
 
-          last_block = gridDim.x ==
+          last_block = (int)gridDim.x ==
                        1 + Kokkos::atomic_fetch_add(global_scratch_flags,1);
 
           // If last block then reset count
@@ -509,7 +509,7 @@ public:
         reducer.copy( ((pointer_type)shmem) + offset
                     , ((pointer_type)global_scratch_space) + offset );
 
-        for ( int i = nentry + tid ; i < gridDim.x ; i += nentry ) {
+        for ( int i = nentry + tid ; i < (int)gridDim.x ; i += nentry ) {
           reducer.join( ((pointer_type)shmem) + offset
                       , ((pointer_type)global_scratch_space)
                         + i * reducer.length() );
@@ -576,6 +576,14 @@ public:
     , m_league_size( arg_league_size )
     {}
 
+public:
+  // Declare to avoid unused private member warnings which are trigger
+  // when SFINAE excludes the member function which uses these variables
+  // Making another class a friend also surpresses these warnings
+  bool impl_avoid_sfinae_warning() const noexcept
+  {
+    return m_team_reduce_size > 0 && m_team_reduce != nullptr;
+  }
 };
 
 } // namspace Impl
@@ -913,10 +921,10 @@ void parallel_scan
     //  [t] += [t-4] if t >= 4
     //  ...
 
-    for ( int j = 1 ; j < blockDim.x ; j <<= 1 ) {
+    for ( int j = 1 ; j < (int)blockDim.x ; j <<= 1 ) {
       value_type tmp = 0 ;
       Impl::cuda_shfl_up( tmp , sval , j , blockDim.x );
-      if ( j <= threadIdx.x ) { sval += tmp ; }
+      if ( j <= (int)threadIdx.x ) { sval += tmp ; }
     }
 
     // Include accumulation and remove value for exclusive scan:
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp
new file mode 100644
index 0000000000..e11ae4798f
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_UniqueToken.hpp
@@ -0,0 +1,133 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_UNIQUE_TOKEN_HPP
+#define KOKKOS_CUDA_UNIQUE_TOKEN_HPP
+
+#include 
+#ifdef KOKKOS_ENABLE_CUDA
+
+#include 
+#include 
+#include 
+#include 
+
+namespace Kokkos { namespace Experimental {
+
+// both global and instance Unique Tokens are implemented in the same way
+template<>
+class UniqueToken< Cuda, UniqueTokenScope::Global >
+{
+private:
+
+  uint32_t volatile * m_buffer ;
+  uint32_t            m_count ;
+
+public:
+
+  using execution_space = Cuda;
+
+  explicit
+  UniqueToken( execution_space const& );
+
+  KOKKOS_INLINE_FUNCTION
+  UniqueToken() : m_buffer(0), m_count(0) {}
+
+  KOKKOS_INLINE_FUNCTION
+  UniqueToken( const UniqueToken & ) = default;
+
+  KOKKOS_INLINE_FUNCTION
+  UniqueToken( UniqueToken && )      = default;
+
+  KOKKOS_INLINE_FUNCTION
+  UniqueToken & operator=( const UniqueToken & ) = default ;
+
+  KOKKOS_INLINE_FUNCTION
+  UniqueToken & operator=( UniqueToken && ) = default ;
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int32_t size() const noexcept { return m_count ; }
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int32_t acquire() const
+  {
+    const Kokkos::pair result =
+      Kokkos::Impl::concurrent_bitset::
+        acquire_bounded( m_buffer
+                       , m_count
+                       , Kokkos::Impl::clock_tic() % m_count
+                       );
+
+   if ( result.first < 0 ) {
+     Kokkos::abort("UniqueToken failure to release tokens, no tokens available" );
+   }
+
+    return result.first;
+  }
+
+  /// \brief release an acquired value
+  KOKKOS_INLINE_FUNCTION
+  void release( int32_t i ) const noexcept
+  {
+    Kokkos::Impl::concurrent_bitset::release( m_buffer, i );
+  }
+};
+
+template<>
+class UniqueToken< Cuda, UniqueTokenScope::Instance >
+  : public UniqueToken< Cuda, UniqueTokenScope::Global >
+{
+public:
+
+  explicit
+  UniqueToken( execution_space const& arg )
+    : UniqueToken< Cuda, UniqueTokenScope::Global >( arg ) {}
+};
+
+}} // namespace Kokkos::Experimental
+
+#endif // KOKKOS_ENABLE_CUDA
+#endif // KOKKOS_CUDA_UNIQUE_TOKEN_HPP
+
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
index f5e2d87fb6..d641622bb6 100644
--- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp
@@ -221,7 +221,6 @@ struct CudaLDGFetch {
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  Replace Default ViewDataHandle with Cuda texture fetch specialization
@@ -294,9 +293,8 @@ public:
     }
 };
 
-}
-}
-}
+} // namespace Impl
+} // namespace Kokkos
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..99778c64b1
--- /dev/null
+++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp
@@ -0,0 +1,119 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CUDA_WORKGRAPHPOLICY_HPP
+#define KOKKOS_CUDA_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::Experimental::WorkGraphPolicy< Traits ... > ,
+                   Kokkos::Cuda
+                 >
+  : public Kokkos::Impl::Experimental::
+           WorkGraphExec< FunctorType,
+                          Kokkos::Cuda,
+                          Traits ...
+                        >
+{
+public:
+
+  typedef Kokkos::Experimental::WorkGraphPolicy< Traits ... >   Policy ;
+  typedef Kokkos::Impl::Experimental::
+          WorkGraphExec Base ;
+  typedef ParallelFor        Self ;
+
+private:
+
+  template< class TagType >
+  __device__
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    Base::m_functor( i );
+  }
+
+  template< class TagType >
+  __device__
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    const TagType t{} ;
+    Base::m_functor( t , i );
+  }
+
+public:
+
+  __device__
+  inline
+  void operator()() const {
+    for (std::int32_t i; (-1 != (i = Base::before_work())); ) {
+      exec_one< typename Policy::work_tag >( i );
+      Base::after_work(i);
+    }
+  }
+
+  inline
+  void execute()
+  {
+    const int warps_per_block = 4 ;
+    const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 );
+    const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block );
+    const int shared = 0 ;
+    const cudaStream_t stream = 0 ;
+
+    Kokkos::Impl::CudaParallelLaunch(*this, grid, block, shared, stream);
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : Base( arg_functor, arg_policy )
+  {
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_CUDA_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
index 4f68d9c2c0..6ef7443a14 100644
--- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
+++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp
@@ -52,6 +52,7 @@
 
 #if defined( __CUDACC__ ) && defined( KOKKOS_ENABLE_CUDA )
 #include
+#include 
 #endif
 
 namespace Kokkos { namespace Experimental {
@@ -120,28 +121,17 @@ struct MDRangePolicy
                                        , typename traits::index_type
                                        > ;
 
+  typedef MDRangePolicy execution_policy; // needed for is_execution_space interrogation
+
   static_assert( !std::is_same::value
                , "Kokkos Error: MD iteration pattern not defined" );
 
   using iteration_pattern   = typename traits::iteration_pattern;
   using work_tag            = typename traits::work_tag;
+  using launch_bounds       = typename traits::launch_bounds;
+  using member_type = typename range_policy::member_type;
 
-  static constexpr int rank = iteration_pattern::rank;
-
-  static constexpr int outer_direction = static_cast (
-      (iteration_pattern::outer_direction != Iterate::Default)
-    ? iteration_pattern::outer_direction
-    : default_outer_direction< typename traits::execution_space>::value );
-
-  static constexpr int inner_direction = static_cast (
-      iteration_pattern::inner_direction != Iterate::Default
-    ? iteration_pattern::inner_direction
-    : default_inner_direction< typename traits::execution_space>::value ) ;
-
-
-  // Ugly ugly workaround intel 14 not handling scoped enum correctly
-  static constexpr int Right = static_cast( Iterate::Right );
-  static constexpr int Left  = static_cast( Iterate::Left );
+  enum { rank = static_cast(iteration_pattern::rank) };
 
   using index_type  = typename traits::index_type;
   using array_index_type = long;
@@ -155,11 +145,50 @@ struct MDRangePolicy
   // This would require the user to either pass a matching index_type parameter
   // as template parameter to the MDRangePolicy or static_cast the individual values
 
+  point_type m_lower;
+  point_type m_upper;
+  tile_type  m_tile;
+  point_type m_tile_end;
+  index_type m_num_tiles;
+  index_type m_prod_tile_dims;
+
+/*
+  // NDE enum impl definition alternative - replace static constexpr int ? 
+  enum { outer_direction = static_cast (
+      (iteration_pattern::outer_direction != Iterate::Default)
+    ? iteration_pattern::outer_direction
+    : default_outer_direction< typename traits::execution_space>::value ) };
+
+  enum { inner_direction = static_cast (
+      iteration_pattern::inner_direction != Iterate::Default
+    ? iteration_pattern::inner_direction
+    : default_inner_direction< typename traits::execution_space>::value ) };
+
+  enum { Right = static_cast( Iterate::Right ) };
+  enum { Left  = static_cast( Iterate::Left ) };
+*/
+  //static constexpr int rank = iteration_pattern::rank;
+
+  static constexpr int outer_direction = static_cast (
+      (iteration_pattern::outer_direction != Iterate::Default)
+    ? iteration_pattern::outer_direction
+    : default_outer_direction< typename traits::execution_space>::value );
+
+  static constexpr int inner_direction = static_cast (
+      iteration_pattern::inner_direction != Iterate::Default
+    ? iteration_pattern::inner_direction
+    : default_inner_direction< typename traits::execution_space>::value ) ;
+
+  // Ugly ugly workaround intel 14 not handling scoped enum correctly
+  static constexpr int Right = static_cast( Iterate::Right );
+  static constexpr int Left  = static_cast( Iterate::Left );
+
   MDRangePolicy( point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} )
     : m_lower(lower)
     , m_upper(upper)
     , m_tile(tile)
     , m_num_tiles(1)
+    , m_prod_tile_dims(1)
   {
     // Host
     if ( true
@@ -172,8 +201,8 @@ struct MDRangePolicy
       for (int i=0; i 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
             m_tile[i] = 2;
           }
@@ -183,6 +212,7 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
     }
     #if defined(KOKKOS_ENABLE_CUDA)
@@ -190,14 +220,18 @@ struct MDRangePolicy
     {
       index_type span;
       for (int i=0; i 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
-            m_tile[i] = 2;
+            if ( m_prod_tile_dims < 512 ) {
+              m_tile[i] = 2;
+            } else {
+              m_tile[i] = 1;
+            }
           }
           else {
             m_tile[i] = 16;
@@ -205,12 +239,9 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
-      index_type total_tile_size_check = 1;
-      for (int i=0; i= 1024 ) { // improve this check - 1024,1024,64 max per dim (Kepler), but product num_threads < 1024; more restrictions pending register limit
+      if ( m_prod_tile_dims > 512 ) { // Match Cuda restriction for ParallelReduce; 1024,1024,64 max per dim (Kepler), but product num_threads < 1024
         printf(" Tile dimensions exceed Cuda limits\n");
         Kokkos::abort(" Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
         //Kokkos::Impl::throw_runtime_exception( " Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
@@ -223,19 +254,7 @@ struct MDRangePolicy
   template < typename LT , typename UT , typename TT = array_index_type >
   MDRangePolicy( std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} )
   {
-#if 0
-    // This should work, less duplicated code but not yet extensively tested
-    point_type lower_tmp, upper_tmp;
-    tile_type tile_tmp;
-    for ( auto i = 0; i < rank; ++i ) {
-      lower_tmp[i] = static_cast(lower.begin()[i]);
-      upper_tmp[i] = static_cast(upper.begin()[i]);
-      tile_tmp[i]  = static_cast(tile.begin()[i]);
-    }
 
-    MDRangePolicy( lower_tmp, upper_tmp, tile_tmp );
-
-#else
     if(static_cast(m_lower.size()) != rank || static_cast(m_upper.size()) != rank)
       Kokkos::abort("MDRangePolicy: Constructor initializer lists have wrong size");
 
@@ -249,7 +268,7 @@ struct MDRangePolicy
     }
 
     m_num_tiles = 1;
-
+    m_prod_tile_dims = 1;
 
     // Host
     if ( true
@@ -262,8 +281,8 @@ struct MDRangePolicy
       for (int i=0; i 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
             m_tile[i] = 2;
           }
@@ -273,6 +292,7 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
     }
     #if defined(KOKKOS_ENABLE_CUDA)
@@ -284,10 +304,14 @@ struct MDRangePolicy
         if ( m_tile[i] <= 0 ) {
           // TODO: determine what is a good default tile size for cuda
           // may be rank dependent
-          if (  (inner_direction == Right && (i < rank-1))
-              || (inner_direction == Left && (i > 0)) )
+          if (  ((int)inner_direction == (int)Right && (i < rank-1))
+              || ((int)inner_direction == (int)Left && (i > 0)) )
           {
-            m_tile[i] = 2;
+            if ( m_prod_tile_dims < 512 ) {
+              m_tile[i] = 2;
+            } else {
+              m_tile[i] = 1;
+            }
           }
           else {
             m_tile[i] = 16;
@@ -295,32 +319,22 @@ struct MDRangePolicy
         }
         m_tile_end[i] = static_cast((span + m_tile[i] - 1) / m_tile[i]);
         m_num_tiles *= m_tile_end[i];
+        m_prod_tile_dims *= m_tile[i];
       }
-      index_type total_tile_size_check = 1;
-      for (int i=0; i= 1024 ) { // improve this check - 1024,1024,64 max per dim (Kepler), but product num_threads < 1024; more restrictions pending register limit
+      if ( m_prod_tile_dims > 512 ) { // Match Cuda restriction for ParallelReduce; 1024,1024,64 max per dim (Kepler), but product num_threads < 1024
         printf(" Tile dimensions exceed Cuda limits\n");
         Kokkos::abort(" Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
         //Kokkos::Impl::throw_runtime_exception( " Cuda ExecSpace Error: MDRange tile dims exceed maximum number of threads per block - choose smaller tile dims");
       }
     }
     #endif
-#endif
   }
 
-
-  point_type m_lower;
-  point_type m_upper;
-  tile_type  m_tile;
-  point_type m_tile_end;
-  index_type m_num_tiles;
 };
 // ------------------------------------------------------------------ //
 
 // ------------------------------------------------------------------ //
-//md_parallel_for
+//md_parallel_for - deprecated use parallel_for
 // ------------------------------------------------------------------ //
 template 
 void md_parallel_for( MDRange const& range
@@ -335,7 +349,6 @@ void md_parallel_for( MDRange const& range
 {
   Impl::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
 
   Kokkos::parallel_for( range_policy(0, range.m_num_tiles).set_chunk_size(1), g, str );
@@ -354,7 +367,6 @@ void md_parallel_for( const std::string& str
 {
   Impl::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
 
   Kokkos::parallel_for( range_policy(0, range.m_num_tiles).set_chunk_size(1), g, str );
@@ -395,7 +407,7 @@ void md_parallel_for( MDRange const& range
 // ------------------------------------------------------------------ //
 
 // ------------------------------------------------------------------ //
-//md_parallel_reduce
+//md_parallel_reduce - deprecated use parallel_reduce
 // ------------------------------------------------------------------ //
 template 
 void md_parallel_reduce( MDRange const& range
@@ -409,9 +421,8 @@ void md_parallel_reduce( MDRange const& range
                       ) >::type* = 0
                     )
 {
-  Impl::MDFunctor g(range, f, v);
+  Impl::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
   Kokkos::parallel_reduce( str, range_policy(0, range.m_num_tiles).set_chunk_size(1), g, v );
 }
@@ -428,48 +439,14 @@ void md_parallel_reduce( const std::string& str
                       ) >::type* = 0
                     )
 {
-  Impl::MDFunctor g(range, f, v);
+  Impl::MDFunctor g(range, f);
 
-  //using range_policy = typename MDRange::range_policy;
   using range_policy = typename MDRange::impl_range_policy;
 
   Kokkos::parallel_reduce( str, range_policy(0, range.m_num_tiles).set_chunk_size(1), g, v );
 }
 
-// Cuda - parallel_reduce not implemented yet
-/*
-template 
-void md_parallel_reduce( MDRange const& range
-                    , Functor const& f
-                    , ValueType & v
-                    , const std::string& str = ""
-                    , typename std::enable_if<( true
-                      #if defined( KOKKOS_ENABLE_CUDA)
-                      && std::is_same< typename MDRange::range_policy::execution_space, Kokkos::Cuda>::value
-                      #endif
-                      ) >::type* = 0
-                    )
-{
-  Impl::DeviceIterateTile closure(range, f, v);
-  closure.execute();
-}
-
-template 
-void md_parallel_reduce( const std::string& str
-                    , MDRange const& range
-                    , Functor const& f
-                    , ValueType & v
-                    , typename std::enable_if<( true
-                      #if defined( KOKKOS_ENABLE_CUDA)
-                      && std::is_same< typename MDRange::range_policy::execution_space, Kokkos::Cuda>::value
-                      #endif
-                      ) >::type* = 0
-                    )
-{
-  Impl::DeviceIterateTile closure(range, f, v);
-  closure.execute();
-}
-*/
+// Cuda - md_parallel_reduce not implemented - use parallel_reduce
 
 }} // namespace Kokkos::Experimental
 
diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp
index 3ecae24da4..3c8673c66a 100644
--- a/lib/kokkos/core/src/Kokkos_Atomic.hpp
+++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp
@@ -114,40 +114,9 @@
 #endif /* Not pre-selected atomic implementation */
 #endif
 
-//----------------------------------------------------------------------------
-
-// Forward decalaration of functions supporting arbitrary sized atomics
-// This is necessary since Kokkos_Atomic.hpp is internally included very early
-// through Kokkos_HostSpace.hpp as well as the allocation tracker.
 #ifdef KOKKOS_ENABLE_CUDA
-namespace Kokkos {
-namespace Impl {
-/// \brief Aquire a lock for the address
-///
-/// This function tries to aquire the lock for the hash value derived
-/// from the provided ptr. If the lock is successfully aquired the
-/// function returns true. Otherwise it returns false.
-#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-extern
+#include 
 #endif
-__device__ inline
-bool lock_address_cuda_space(void* ptr);
-
-/// \brief Release lock for the address
-///
-/// This function releases the lock for the hash value derived
-/// from the provided ptr. This function should only be called
-/// after previously successfully aquiring a lock with
-/// lock_address.
-#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE
-extern
-#endif
-__device__ inline
-void unlock_address_cuda_space(void* ptr);
-}
-}
-#endif
-
 
 namespace Kokkos {
 template 
diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp
index 9a2b53e157..5480dbf40c 100644
--- a/lib/kokkos/core/src/Kokkos_Concepts.hpp
+++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp
@@ -79,6 +79,21 @@ struct IndexType
   using type = T;
 };
 
+/**\brief Specify Launch Bounds for CUDA execution.
+ *
+ *  The "best" defaults may be architecture specific.
+ */
+template< unsigned int maxT = 1024 /* Max threads per block */
+        , unsigned int minB = 1    /* Min blocks per SM */
+        >
+struct LaunchBounds
+{
+  using launch_bounds = LaunchBounds;
+  using type = LaunchBounds;
+  static unsigned int constexpr maxTperB {maxT};
+  static unsigned int constexpr minBperSM {minB};
+};
+
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
@@ -119,6 +134,7 @@ using Kokkos::is_array_layout ;
 KOKKOS_IMPL_IS_CONCEPT( iteration_pattern )
 KOKKOS_IMPL_IS_CONCEPT( schedule_type )
 KOKKOS_IMPL_IS_CONCEPT( index_type )
+KOKKOS_IMPL_IS_CONCEPT( launch_bounds )
 
 }
 
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
index 19de791c0f..ddb11d2894 100644
--- a/lib/kokkos/core/src/Kokkos_Core.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core.hpp
@@ -96,11 +96,13 @@ struct InitArguments {
   int num_numa;
   int device_id;
 
-  InitArguments() {
-    num_threads = -1;
-    num_numa = -1;
-    device_id = -1;
-  }
+  InitArguments( int nt = -1
+               , int nn = -1
+               , int dv = -1)
+    : num_threads( nt )
+    , num_numa( nn )
+    , device_id( dv )
+  {}
 };
 
 void initialize(int& narg, char* arg[]);
@@ -168,6 +170,9 @@ void * kokkos_realloc( void * arg_alloc , const size_t arg_alloc_size )
 
 } // namespace Kokkos
 
+#include 
+#include 
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
index 09081d2387..8c080f7a8f 100644
--- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
@@ -51,6 +51,9 @@
 #include 
 #include 
 
+#include 
+#include 
+
 //----------------------------------------------------------------------------
 // Have assumed a 64bit build (8byte pointers) throughout the code base.
 
diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp
new file mode 100644
index 0000000000..93b3fa5ca9
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_Crs.hpp
@@ -0,0 +1,333 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_CRS_HPP
+#define KOKKOS_CRS_HPP
+
+namespace Kokkos {
+namespace Experimental {
+
+/// \class Crs
+/// \brief Compressed row storage array.
+///
+/// \tparam DataType The type of stored entries.  If a Crs is
+///   used as the graph of a sparse matrix, then this is usually an
+///   integer type, the type of the column indices in the sparse
+///   matrix.
+///
+/// \tparam Arg1Type The second template parameter, corresponding
+///   either to the Device type (if there are no more template
+///   parameters) or to the Layout type (if there is at least one more
+///   template parameter).
+///
+/// \tparam Arg2Type The third template parameter, which if provided
+///   corresponds to the Device type.
+///
+/// \tparam SizeType The type of row offsets.  Usually the default
+///   parameter suffices.  However, setting a nondefault value is
+///   necessary in some cases, for example, if you want to have a
+///   sparse matrices with dimensions (and therefore column indices)
+///   that fit in \c int, but want to store more than INT_MAX
+///   entries in the sparse matrix.
+///
+/// A row has a range of entries:
+/// 
    
+/// 
  •   row_map[i0] <= entry < row_map[i0+1]  
    • 
+/// 
  •   0 <= i1 < row_map[i0+1] - row_map[i0]  
    • 
+/// 
  •   entries( entry ,            i2 , i3 , ... );  
    • 
+/// 
  •   entries( row_map[i0] + i1 , i2 , i3 , ... );  
    • 
+/// 

+template< class DataType,
+          class Arg1Type,
+          class Arg2Type = void,
+          typename SizeType = typename ViewTraits::size_type>
+class Crs {
+protected:
+  typedef ViewTraits traits;
+
+public:
+  typedef DataType                                            data_type;
+  typedef typename traits::array_layout                       array_layout;
+  typedef typename traits::execution_space                    execution_space;
+  typedef typename traits::memory_space                       memory_space;
+  typedef typename traits::device_type                        device_type;
+  typedef SizeType                                            size_type;
+
+  typedef Crs< DataType , Arg1Type , Arg2Type , SizeType > staticcrsgraph_type;
+  typedef Crs< DataType , array_layout , typename traits::host_mirror_space , SizeType > HostMirror;
+  typedef View row_map_type;
+  typedef View entries_type;
+
+  entries_type entries;
+  row_map_type row_map;
+
+  //! Construct an empty view.
+  Crs () : entries(), row_map() {}
+
+  //! Copy constructor (shallow copy).
+  Crs (const Crs& rhs) : entries (rhs.entries), row_map (rhs.row_map)
+  {}
+
+  template
+  Crs (const EntriesType& entries_,const RowMapType& row_map_) : entries (entries_), row_map (row_map_)
+  {}
+
+  /** \brief  Assign to a view of the rhs array.
+   *          If the old view is the last view
+   *          then allocated memory is deallocated.
+   */
+  Crs& operator= (const Crs& rhs) {
+    entries = rhs.entries;
+    row_map = rhs.row_map;
+    return *this;
+  }
+
+  /**  \brief  Destroy this view of the array.
+   *           If the last view then allocated memory is deallocated.
+   */
+  ~Crs() {}
+
+  /**  \brief  Return number of rows in the graph
+   */
+  KOKKOS_INLINE_FUNCTION
+  size_type numRows() const {
+    return (row_map.dimension_0 () != 0) ?
+      row_map.dimension_0 () - static_cast (1) :
+      static_cast (0);
+  }
+};
+
+/*--------------------------------------------------------------------------*/
+
+template< class OutCounts,
+          class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void get_crs_transpose_counts(
+    OutCounts& out,
+    Crs const& in,
+    std::string const& name = "transpose_counts");
+
+template< class OutCounts,
+          class InCrs>
+void get_crs_row_map_from_counts(
+    OutCounts& out,
+    InCrs const& in,
+    std::string const& name = "row_map");
+
+template< class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void transpose_crs(
+    Crs& out,
+    Crs const& in);
+
+}} // namespace Kokkos::Experimental
+
+/*--------------------------------------------------------------------------*/
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+namespace Experimental {
+
+template 
+class GetCrsTransposeCounts {
+ public:
+  using execution_space = typename InCrs::execution_space;
+  using self_type = GetCrsTransposeCounts;
+  using index_type = typename InCrs::size_type;
+ private:
+  InCrs in;
+  OutCounts out;
+ public:
+  KOKKOS_INLINE_FUNCTION
+  void operator()(index_type i) const {
+    atomic_increment( &out[in.entries(i)] );
+  }
+  GetCrsTransposeCounts(InCrs const& arg_in, OutCounts const& arg_out):
+    in(arg_in),out(arg_out) {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelFor;
+    const closure_type closure(*this, policy_type(0, index_type(in.entries.size())));
+    closure.execute();
+    execution_space::fence();
+  }
+};
+
+template 
+class CrsRowMapFromCounts {
+ public:
+  using execution_space = typename InCounts::execution_space;
+  using value_type = typename OutRowMap::value_type;
+  using index_type = typename InCounts::size_type;
+ private:
+  InCounts in;
+  OutRowMap out;
+ public:
+  KOKKOS_INLINE_FUNCTION
+  void operator()(index_type i, value_type& update, bool final_pass) const {
+    update += in(i);
+    if (final_pass) {
+      out(i + 1) = update;
+      if (i == 0) {
+        out(0) = 0;
+      }
+    }
+  }
+  KOKKOS_INLINE_FUNCTION
+  void init(value_type& update) const { update = 0; }
+  KOKKOS_INLINE_FUNCTION
+  void join(volatile value_type& update, const volatile value_type& input) const {
+    update += input;
+  }
+  using self_type = CrsRowMapFromCounts;
+  CrsRowMapFromCounts(InCounts const& arg_in, OutRowMap const& arg_out):
+    in(arg_in),out(arg_out) {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelScan;
+    closure_type closure(*this, policy_type(0, in.size()));
+    closure.execute();
+    execution_space::fence();
+  }
+};
+
+template 
+class FillCrsTransposeEntries {
+ public:
+  using execution_space = typename InCrs::execution_space;
+  using memory_space = typename InCrs::memory_space;
+  using value_type = typename OutCrs::entries_type::value_type;
+  using index_type = typename InCrs::size_type;
+ private:
+  using counters_type = View;
+  InCrs in;
+  OutCrs out;
+  counters_type counters;
+ public:
+  KOKKOS_INLINE_FUNCTION
+  void operator()(index_type i) const {
+    auto begin = in.row_map(i);
+    auto end = in.row_map(i + 1);
+    for (auto j = begin; j < end; ++j) {
+      auto ti = in.entries(j);
+      auto tbegin = out.row_map(ti);
+      auto tj = atomic_fetch_add( &counters(ti), 1 );
+      out.entries( tbegin + tj ) = i;
+    }
+  }
+  using self_type = FillCrsTransposeEntries;
+  FillCrsTransposeEntries(InCrs const& arg_in, OutCrs const& arg_out):
+    in(arg_in),out(arg_out),
+    counters("counters", arg_out.numRows()) {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelFor;
+    const closure_type closure(*this, policy_type(0, index_type(in.numRows())));
+    closure.execute();
+    execution_space::fence();
+  }
+};
+
+}}} // namespace Kokkos::Impl::Experimental
+
+/*--------------------------------------------------------------------------*/
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+
+template< class OutCounts,
+          class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void get_crs_transpose_counts(
+    OutCounts& out,
+    Crs const& in,
+    std::string const& name) {
+  using InCrs = Crs;
+  out = OutCounts(name, in.numRows());
+  Kokkos::Impl::Experimental::
+    GetCrsTransposeCounts functor(in, out);
+}
+
+template< class OutRowMap,
+          class InCounts>
+void get_crs_row_map_from_counts(
+    OutRowMap& out,
+    InCounts const& in,
+    std::string const& name) {
+  out = OutRowMap(ViewAllocateWithoutInitializing(name), in.size() + 1);
+  Kokkos::Impl::Experimental::
+    CrsRowMapFromCounts functor(in, out);
+}
+
+template< class DataType,
+          class Arg1Type,
+          class Arg2Type,
+          class SizeType>
+void transpose_crs(
+    Crs& out,
+    Crs const& in)
+{
+  typedef Crs crs_type ;
+  typedef typename crs_type::memory_space             memory_space ;
+  typedef View               counts_type ;
+  {
+  counts_type counts;
+  Kokkos::Experimental::get_crs_transpose_counts(counts, in);
+  Kokkos::Experimental::get_crs_row_map_from_counts(out.row_map, counts,
+      "tranpose_row_map");
+  }
+  out.entries = decltype(out.entries)("transpose_entries", in.entries.size());
+  Kokkos::Impl::Experimental::
+    FillCrsTransposeEntries entries_functor(in, out);
+}
+
+}} // namespace Kokkos::Experimental
+
+#endif /* #define KOKKOS_CRS_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp
index f0f0f87458..197831dee5 100644
--- a/lib/kokkos/core/src/Kokkos_Cuda.hpp
+++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp
@@ -217,8 +217,8 @@ public:
 
 private:
 
-  cudaStream_t m_stream ;
   int          m_device ;
+  cudaStream_t m_stream ;
 };
 
 } // namespace Kokkos
@@ -295,6 +295,7 @@ struct VerifyExecutionCanAccessMemorySpace
 #include 
 #include 
 #include 
+#include 
 
 #include 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
index 307ab193b1..fb5985e164 100644
--- a/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_CudaSpace.hpp
@@ -90,7 +90,7 @@ public:
                  , const size_t arg_alloc_size ) const ;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
   /*--------------------------------*/
   /** \brief  Error reporting for HostSpace attempt to access CudaSpace */
@@ -186,7 +186,7 @@ public:
                  , const size_t arg_alloc_size ) const ;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
   /*--------------------------------*/
 
@@ -234,7 +234,7 @@ public:
                  , const size_t arg_alloc_size ) const ;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
 private:
 
diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
index 375a2d3744..a8c4d77c62 100644
--- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
+++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp
@@ -384,6 +384,7 @@ Impl::PerThreadValue PerThread(const int& arg);
  *    WorkTag (none): Tag which is used as the first argument for the functor operator.
  *    Schedule (Schedule): Scheduling Policy (Dynamic, or Static).
  *    IndexType (IndexType: Integer Index type used to iterate over the Index space.
+ *    LaunchBounds (LaunchBounds<1024,1>: Launch Bounds for CUDA compilation.
  */
 template< class ... Properties>
 class TeamPolicy: public
@@ -561,6 +562,45 @@ KOKKOS_INLINE_FUNCTION
 Impl::ThreadVectorRangeBoundariesStruct
 ThreadVectorRange( const TeamMemberType&, const iType& count );
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+namespace Impl {
+
+template::value >
+struct ParallelConstructName;
+
+template
+struct ParallelConstructName {
+  ParallelConstructName(std::string const& label):label_ref(label) {
+    if (label.empty()) {
+      default_name = std::string(typeid(FunctorType).name()) + "/" +
+        typeid(TagType).name();
+    }
+  }
+  std::string const& get() {
+    return (label_ref.empty()) ? default_name : label_ref;
+  }
+  std::string const& label_ref;
+  std::string default_name;
+};
+
+template
+struct ParallelConstructName {
+  ParallelConstructName(std::string const& label):label_ref(label) {
+    if (label.empty()) {
+      default_name = std::string(typeid(FunctorType).name());
+    }
+  }
+  std::string const& get() {
+    return (label_ref.empty()) ? default_name : label_ref;
+  }
+  std::string const& label_ref;
+  std::string default_name;
+};
+
+} // namespace Impl
+#endif /* defined KOKKOS_ENABLE_PROFILING */
+
 } // namespace Kokkos
 
 #endif /* #define KOKKOS_EXECPOLICY_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
index e224cd4e84..9c9af0dd8b 100644
--- a/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HBWSpace.hpp
@@ -126,14 +126,6 @@ public:
   //! This memory space preferred device_type
   typedef Kokkos::Device< execution_space, memory_space > device_type;
 
-  /*--------------------------------*/
-  /* Functions unique to the HBWSpace */
-  static int in_parallel();
-
-  static void register_in_parallel( int (*)() );
-
-  /*--------------------------------*/
-
   /**\brief  Default memory space instance */
   HBWSpace();
   HBWSpace( const HBWSpace & rhs ) = default;
diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
index d00cce8f60..431635047a 100644
--- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp
+++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp
@@ -130,14 +130,6 @@ public:
   //! This memory space preferred device_type
   typedef Kokkos::Device< execution_space, memory_space > device_type;
 
-  /*--------------------------------*/
-  /* Functions unique to the HostSpace */
-  static int in_parallel();
-
-  static void register_in_parallel( int (*)() );
-
-  /*--------------------------------*/
-
   /**\brief  Default memory space instance */
   HostSpace();
   HostSpace( HostSpace && rhs ) = default;
@@ -161,7 +153,7 @@ public:
                  , const size_t arg_alloc_size ) const;
 
   /**\brief Return Name of the MemorySpace */
-  static constexpr const char* name();
+  static constexpr const char* name() { return m_name; }
 
 private:
   AllocationMechanism  m_alloc_mech;
diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp
index f300a6d9f6..87c705153e 100644
--- a/lib/kokkos/core/src/Kokkos_Layout.hpp
+++ b/lib/kokkos/core/src/Kokkos_Layout.hpp
@@ -156,6 +156,8 @@ struct LayoutStride {
       for ( int r = 0 ; r < ARRAY_LAYOUT_MAX_RANK ; ++r ) {
         tmp.dimension[r] = 0 ;
         tmp.stride[r]    = 0 ;
+      }
+      for ( int r = 0 ; r < rank ; ++r ) {
         check_input &= ~int( 1 << order[r] );
       }
       if ( 0 == check_input ) {
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 1439dbd3f8..250ef6630a 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -297,6 +297,10 @@
     #endif
   #endif
 
+  #if defined( KOKKOS_ARCH_AVX512MIC )
+      #define KOKKOS_ENABLE_RFO_PREFETCH 1
+  #endif 
+
   #if defined( __MIC__ )
     // Compiling for Xeon Phi
   #endif
@@ -344,13 +348,18 @@
   //#define KOKKOS_ENABLE_PRAGMA_VECTOR 1
   //#define KOKKOS_ENABLE_PRAGMA_SIMD 1
 
+  #if defined( KOKKOS_ARCH_AVX512MIC )
+      #define KOKKOS_ENABLE_RFO_PREFETCH 1
+  #endif
+
   #if !defined( KOKKOS_FORCEINLINE_FUNCTION )
     #define KOKKOS_FORCEINLINE_FUNCTION inline __attribute__((always_inline))
   #endif
 
   #if !defined( KOKKOS_ENABLE_ASM ) && !defined( __PGIC__ ) && \
       ( defined( __amd64 ) || defined( __amd64__ ) || \
-        defined( __x86_64 ) || defined( __x86_64__ ) )
+        defined( __x86_64 ) || defined( __x86_64__ ) || \
+	defined(__PPC64__) )
     #define KOKKOS_ENABLE_ASM 1
   #endif
 #endif
diff --git a/lib/kokkos/core/src/Kokkos_MasterLock.hpp b/lib/kokkos/core/src/Kokkos_MasterLock.hpp
new file mode 100644
index 0000000000..81564b8eac
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_MasterLock.hpp
@@ -0,0 +1,73 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_MASTER_LOCK_HPP
+#define KOKKOS_MASTER_LOCK_HPP
+
+#include 
+
+namespace Kokkos { namespace Experimental {
+
+// my be used to coordinate work between master instances
+// SHOULD NOT be used within a parallel algorithm
+//
+// This lock should be used with with a scoped lock guard
+// i.e. std::unique_lock, std::lock_guard
+//
+// cannot be copied or moved
+// has the following functions available
+//
+// Lock()
+// ~Lock()
+//
+// void lock()
+// void unlock()
+// bool try_lock()
+//
+template 
+class MasterLock;
+
+}} // namespace Kokkos::Experimental
+
+#endif //KOKKOS_MASTER_LOCK_HPP
+
diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
index dbf1ad8057..1da936067d 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
@@ -66,11 +66,6 @@ private:
   enum : uint32_t { max_bit_count_lg2 = CB::max_bit_count_lg2 };
   enum : uint32_t { max_bit_count     = CB::max_bit_count };
 
-  /*  Defaults for min block, max block, and superblock sizes */
-  enum : uint32_t { MIN_BLOCK_SIZE_LG2  =  6  /*   64 bytes */ };
-  enum : uint32_t { MAX_BLOCK_SIZE_LG2  = 12  /*   4k bytes */ };
-  enum : uint32_t { SUPERBLOCK_SIZE_LG2 = 16  /*  64k bytes */ };
-
   enum : uint32_t { HINT_PER_BLOCK_SIZE = 2 };
 
   /*  Each superblock has a concurrent bitset state
@@ -85,6 +80,14 @@ private:
    *  is concurrently updated.
    */
 
+  /*  Mapping between block_size <-> block_state
+   *
+   *  block_state = ( m_sb_size_lg2 - block_size_lg2 ) << state_shift
+   *  block_size  = m_sb_size_lg2 - ( block_state >> state_shift )
+   *
+   *  Thus A_block_size < B_block_size  <=>  A_block_state > B_block_state
+   */
+
   typedef typename DeviceType::memory_space base_memory_space ;
 
   enum { accessible =
@@ -251,10 +254,10 @@ public:
    *  significant runtime performance improvements.
    */
   MemoryPool( const base_memory_space & memspace
-            , const size_t   min_total_alloc_size
-            , const uint32_t min_block_alloc_size // = 1 << MIN_BLOCK_SIZE_LG2
-            , const uint32_t max_block_alloc_size // = 1 << MAX_BLOCK_SIZE_LG2
-            , const uint32_t min_superblock_size  // = 1 << SUPERBLOCK_SIZE_LG2
+            , const size_t min_total_alloc_size
+            , size_t min_block_alloc_size = 0
+            , size_t max_block_alloc_size = 0
+            , size_t min_superblock_size  = 0
             )
     : m_tracker()
     , m_sb_state_array(0)
@@ -267,8 +270,43 @@ public:
     , m_data_offset(0)
     , m_unused_padding(0)
     {
-      const uint32_t int_align_lg2  = 3 ; /* align as int[8] */
-      const uint32_t int_align_mask = ( 1u << int_align_lg2 ) - 1 ;
+      const uint32_t int_align_lg2   = 3 ; /* align as int[8] */
+      const uint32_t int_align_mask  = ( 1u << int_align_lg2 ) - 1 ;
+
+      // Constraints and defaults:
+      //   min_block_alloc_size <= max_block_alloc_size
+      //   max_block_alloc_size <= min_superblock_size 
+      //   min_superblock_size  <= min_total_alloc_size
+
+      const uint32_t MIN_BLOCK_SIZE  = 1u << 6   /*   64 bytes */ ;
+      const uint32_t MAX_BLOCK_SIZE  = 1u << 12  /*   4k bytes */ ;
+
+      if ( 0 == min_block_alloc_size ) min_block_alloc_size = MIN_BLOCK_SIZE ;
+
+      if ( 0 == max_block_alloc_size ) {
+
+        max_block_alloc_size = MAX_BLOCK_SIZE ;
+
+        // Upper bound of total allocation size
+        max_block_alloc_size = std::min( size_t(max_block_alloc_size)
+                                       , min_total_alloc_size );
+
+        // Lower bound of minimum block size
+        max_block_alloc_size = std::max( max_block_alloc_size
+                                       , min_block_alloc_size );
+      }
+
+      if ( 0 == min_superblock_size ) {
+        min_superblock_size = max_block_alloc_size ;
+
+        // Upper bound of total allocation size
+        min_superblock_size = std::min( size_t(min_superblock_size)
+                                      , min_total_alloc_size );
+
+        // Lower bound of maximum block size
+        min_superblock_size = std::max( min_superblock_size
+                                      , max_block_alloc_size );
+      }
 
       // Block and superblock size is power of two:
 
@@ -435,6 +473,8 @@ public:
   void * allocate( size_t alloc_size
                  , int32_t attempt_limit = 1 ) const noexcept
     {
+      if ( 0 == alloc_size ) return (void*) 0 ;
+
       void * p = 0 ;
 
       const uint32_t block_size_lg2 = get_block_size_lg2( alloc_size );
@@ -444,10 +484,9 @@ public:
         // Allocation will fit within a superblock
         // that has block sizes ( 1 << block_size_lg2 )
 
-        const uint32_t block_count_lg2  = m_sb_size_lg2 - block_size_lg2 ;
-        const uint32_t block_state      = block_count_lg2 << state_shift ;
-        const uint32_t block_count      = 1u << block_count_lg2 ;
-        const uint32_t block_count_mask = block_count - 1 ;
+        const uint32_t block_count_lg2 = m_sb_size_lg2 - block_size_lg2 ;
+        const uint32_t block_state     = block_count_lg2 << state_shift ;
+        const uint32_t block_count     = 1u << block_count_lg2 ;
 
         // Superblock hints for this block size:
         //   hint_sb_id_ptr[0] is the dynamically changing hint
@@ -465,7 +504,7 @@ public:
         // the guess for which block within a superblock should
         // be claimed.  If not available then a search occurs.
 
-        const uint32_t block_id_hint = block_count_mask &
+        const uint32_t block_id_hint =
           (uint32_t)( Kokkos::Impl::clock_tic()
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
           // Spread out potentially concurrent access
@@ -474,6 +513,9 @@ public:
 #endif
           );
 
+        // expected state of superblock for allocation
+        uint32_t sb_state = block_state ;
+
         int32_t sb_id = -1 ;
 
         volatile uint32_t * sb_state_array = 0 ;
@@ -484,6 +526,8 @@ public:
 
           if ( sb_id < 0 ) {
 
+            // No superblock specified, try the hint for this block size
+
             sb_id = hint_sb_id = int32_t( *hint_sb_id_ptr );
 
             sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
@@ -493,16 +537,20 @@ public:
           //   0 <= sb_id
           //   sb_state_array == m_sb_state_array + m_sb_state_size * sb_id
 
-          if ( block_state == ( state_header_mask & *sb_state_array ) ) {
+          if ( sb_state == ( state_header_mask & *sb_state_array ) ) {
 
-            // This superblock state is assigned to this block size.
-            // Try to claim a bit.
+            // This superblock state is as expected, for the moment.
+            // Attempt to claim a bit.  The attempt updates the state
+            // so have already made sure the state header is as expected.
+
+            const uint32_t count_lg2 = sb_state >> state_shift ;
+            const uint32_t mask      = ( 1u << count_lg2 ) - 1 ;
 
             const Kokkos::pair result =
               CB::acquire_bounded_lg2( sb_state_array
-                                     , block_count_lg2
-                                     , block_id_hint
-                                     , block_state
+                                     , count_lg2
+                                     , block_id_hint & mask
+                                     , sb_state
                                      );
 
             // If result.first < 0 then failed to acquire
@@ -512,16 +560,18 @@ public:
 
             if ( 0 <= result.first ) { // acquired a bit
 
+              const uint32_t size_lg2 = m_sb_size_lg2 - count_lg2 ;
+
               // Set the allocated block pointer
 
               p = ((char*)( m_sb_state_array + m_data_offset ))
                 + ( uint32_t(sb_id) << m_sb_size_lg2 ) // superblock memory
-                + ( result.first    << block_size_lg2 ); // block memory
+                + ( result.first    << size_lg2 );     // block memory
 
               break ; // Success
             }
 
-// printf("  acquire block_count_lg2(%d) block_state(0x%x) sb_id(%d) result(%d,%d)\n" , block_count_lg2 , block_state , sb_id , result.first , result.second );
+// printf("  acquire count_lg2(%d) sb_state(0x%x) sb_id(%d) result(%d,%d)\n" , count_lg2 , sb_state , sb_id , result.first , result.second );
 
           }
           //------------------------------------------------------------------
@@ -529,12 +579,18 @@ public:
           //  Must find a new superblock.
 
           //  Start searching at designated index for this block size.
-          //  Look for a partially full superblock of this block size.
-          //  Look for an empty superblock just in case cannot find partfull.
+          //  Look for superblock that, in preferential order,
+          //  1) part-full superblock of this block size
+          //  2) empty superblock to claim for this block size
+          //  3) part-full superblock of the next larger block size
 
+          sb_state = block_state ; // Expect to find the desired state
           sb_id = -1 ;
 
+          bool update_hint = false ;
           int32_t sb_id_empty = -1 ;
+          int32_t sb_id_large = -1 ;
+          uint32_t sb_state_large = 0 ;
 
           sb_state_array = m_sb_state_array + sb_id_begin * m_sb_state_size ;
 
@@ -544,38 +600,54 @@ public:
             //  Note that the state may change at any moment
             //  as concurrent allocations and deallocations occur.
             
-            const uint32_t state = *sb_state_array ;
-            const uint32_t used  = state & state_used_mask ;
+            const uint32_t full_state = *sb_state_array ;
+            const uint32_t used       = full_state & state_used_mask ;
+            const uint32_t state      = full_state & state_header_mask ;
 
-            if ( block_state == ( state & state_header_mask ) ) {
+            if ( state == block_state ) {
 
               //  Superblock is assigned to this block size
 
-              if ( used < block_count ) { 
+              if ( used < block_count ) {
 
                 // There is room to allocate one block
 
                 sb_id = id ;
 
-                if ( used + 1 < block_count ) {
+                // Is there room to allocate more than one block?
 
-                  // There is room to allocate more than one block
-
-                  Kokkos::atomic_compare_exchange
-                    ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
-                }
+                update_hint = used + 1 < block_count ;
 
                 break ;
               }
             }
-            else if ( ( used == 0 ) && ( sb_id_empty == -1 ) ) {
+            else if ( 0 == used ) {
 
-              // Superblock is not assigned to this block size
-              // and is the first empty superblock encountered.
-              // Save this id to use if a partfull superblock is not found.
+              // Superblock is empty
 
-              sb_id_empty = id ;
+              if ( -1 == sb_id_empty ) {
+
+                // Superblock is not assigned to this block size
+                // and is the first empty superblock encountered.
+                // Save this id to use if a partfull superblock is not found.
+
+                sb_id_empty = id ;
+              }
             }
+            else if ( ( -1 == sb_id_empty /* have not found an empty */ ) &&
+                      ( -1 == sb_id_large /* have not found a larger */ ) &&
+                      ( state < block_state /* a larger block */ ) &&
+                      // is not full:
+                      ( used < ( 1u << ( state >> state_shift ) ) ) ) {
+              //  First superblock encountered that is
+              //  larger than this block size and
+              //  has room for an allocation.
+              //  Save this id to use of partfull or empty superblock not found
+              sb_id_large    = id ;
+              sb_state_large = state ;
+            }
+
+            // Iterate around the superblock array:
 
             if ( ++id < m_sb_count ) {
               sb_state_array += m_sb_state_size ;
@@ -586,7 +658,7 @@ public:
             }
           }
 
-// printf("  search m_sb_count(%d) sb_id(%d) sb_id_empty(%d)\n" , m_sb_count , sb_id , sb_id_empty );
+// printf("  search m_sb_count(%d) sb_id(%d) sb_id_empty(%d) sb_id_large(%d)\n" , m_sb_count , sb_id , sb_id_empty , sb_id_large);
 
           if ( sb_id < 0 ) {
 
@@ -609,21 +681,31 @@ public:
 
               const uint32_t state_empty = state_header_mask & *sb_state_array ;
 
-              if ( state_empty ==
-                     Kokkos::atomic_compare_exchange
-                       (sb_state_array,state_empty,block_state) ) {
+              // If this thread claims the empty block then update the hint
+              update_hint =
+                state_empty ==
+                  Kokkos::atomic_compare_exchange
+                    (sb_state_array,state_empty,block_state);
+            }
+            else if ( 0 <= sb_id_large ) {
 
-                // If this thread claimed the block then update the hint
+              // Found a larger superblock with space available
 
-                Kokkos::atomic_compare_exchange
-                  ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
-              }
+              sb_id    = sb_id_large ;
+              sb_state = sb_state_large ;
+
+              sb_state_array = m_sb_state_array + ( sb_id * m_sb_state_size );
             }
             else {
               // Did not find a potentially usable superblock
               --attempt_limit ;
             }
           }
+
+          if ( update_hint ) {
+            Kokkos::atomic_compare_exchange
+              ( hint_sb_id_ptr , uint32_t(hint_sb_id) , uint32_t(sb_id) );
+          }
         } // end allocation attempt loop
 
         //--------------------------------------------------------------------
@@ -646,6 +728,8 @@ public:
   KOKKOS_INLINE_FUNCTION
   void deallocate( void * p , size_t /* alloc_size */ ) const noexcept
     {
+      if ( 0 == p ) return ;
+
       // Determine which superblock and block
       const ptrdiff_t d =
         ((char*)p) - ((char*)( m_sb_state_array + m_data_offset ));
diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
index 94b58b8aff..af9c8ea782 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp
@@ -72,11 +72,11 @@ struct MemoryTraits {
   //! Tag this class as a kokkos memory traits:
   typedef MemoryTraits memory_traits ;
 
-  enum { Unmanaged    = T & unsigned(Kokkos::Unmanaged) };
-  enum { RandomAccess = T & unsigned(Kokkos::RandomAccess) };
-  enum { Atomic       = T & unsigned(Kokkos::Atomic) };
-  enum { Restrict     = T & unsigned(Kokkos::Restrict) };
-  enum { Aligned      = T & unsigned(Kokkos::Aligned) };
+  enum : bool { Unmanaged    = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) };
+  enum : bool { RandomAccess = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) };
+  enum : bool { Atomic       = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) };
+  enum : bool { Restrict     = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) };
+  enum : bool { Aligned      = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) };
 
 };
 
@@ -109,7 +109,11 @@ enum { MEMORY_ALIGNMENT =
 #else
     ( 1 << Kokkos::Impl::integral_power_of_two( 128 ) )
 #endif
-  , MEMORY_ALIGNMENT_THRESHOLD = 4 
+#if defined( KOKKOS_MEMORY_ALIGNMENT_THRESHOLD )
+  , MEMORY_ALIGNMENT_THRESHOLD = KOKKOS_MEMORY_ALIGNMENT_THRESHOLD
+#else
+  , MEMORY_ALIGNMENT_THRESHOLD = 4
+#endif
   };
 
 
diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
index 3e11621ce6..d5de01cf2f 100644
--- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp
+++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp
@@ -47,10 +47,6 @@
 #include 
 #if defined( KOKKOS_ENABLE_OPENMP)
 
-#if !defined(_OPENMP)
-#error "You enabled Kokkos OpenMP support without enabling OpenMP in the compiler!"
-#endif
-
 #include 
 
 #include 
@@ -67,95 +63,144 @@
 #include 
 #include 
 
+#include 
+
 /*--------------------------------------------------------------------------*/
 
 namespace Kokkos {
 
+namespace Impl {
+class OpenMPExec;
+}
+
 /// \class OpenMP
 /// \brief Kokkos device for multicore processors in the host memory space.
 class OpenMP {
 public:
-  //------------------------------------
-  //! \name Type declarations that all Kokkos devices must provide.
-  //@{
-
   //! Tag this class as a kokkos execution space
   using execution_space = OpenMP;
+
+  using memory_space =
   #ifdef KOKKOS_ENABLE_HBWSPACE
-  using memory_space = Experimental::HBWSpace;
+    Experimental::HBWSpace;
   #else
-  using memory_space = HostSpace;
+    HostSpace;
   #endif
+
   //! This execution space preferred device_type
-  using device_type = Kokkos::Device;
-
-  using array_layout = LayoutRight;
-  using size_type = memory_space::size_type;
-
+  using device_type          = Kokkos::Device< execution_space, memory_space >;
+  using array_layout         = LayoutRight;
+  using size_type            = memory_space::size_type;
   using scratch_memory_space = ScratchMemorySpace< OpenMP >;
 
-  //@}
-  //------------------------------------
-  //! \name Functions that all Kokkos execution spaces must implement.
-  //@{
+  /// \brief Get a handle to the default execution space instance
+  inline
+  OpenMP() noexcept;
 
-  inline static bool in_parallel();
+  // Using omp_get_max_threads(); is problematic
+  // On Intel (essentially an initial call to the OpenMP runtime
+  // without a parallel region before will set a process mask for a single core
+  // The runtime will than bind threads for a parallel region to other cores on the
+  // entering the first parallel region and make the process mask the aggregate of
+  // the thread masks. The intend seems to be to make serial code run fast, if you
+  // compile with OpenMP enabled but don't actually use parallel regions or so
+  // static int omp_max_threads = omp_get_max_threads();
+  static int get_current_max_threads() noexcept;
 
-  /** \brief  Set the device in a "sleep" state. A noop for OpenMP.  */
-  static bool sleep();
+  /// \brief Initialize the default execution space
+  ///
+  /// if ( thread_count == -1 )
+  ///   then use the number of threads that openmp defaults to
+  /// if ( thread_count == 0 && Kokkos::hwlow_available() )
+  ///   then use hwloc to choose the number of threads and change
+  ///   the default number of threads
+  /// if ( thread_count > 0 )
+  ///   then force openmp to use the given number of threads and change
+  ///   the default number of threads
+  static void initialize( int thread_count = -1 );
 
-  /** \brief Wake the device from the 'sleep' state. A noop for OpenMP. */
-  static bool wake();
-
-  /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */
-  static void fence() {}
-
-  /// \brief Print configuration information to the given output stream.
-  static void print_configuration( std::ostream & , const bool detail = false );
-
-  /// \brief Free any resources being consumed by the device.
+  /// \brief Free any resources being consumed by the default execution space
   static void finalize();
 
-  /** \brief  Initialize the device.
-   *
-   *  1) If the hardware locality library is enabled and OpenMP has not
-   *     already bound threads then bind OpenMP threads to maximize
-   *     core utilization and group for memory hierarchy locality.
-   *
-   *  2) Allocate a HostThread for each OpenMP thread to hold its
-   *     topology and fan in/out data.
-   */
-  static void initialize( unsigned thread_count = 0 ,
-                          unsigned use_numa_count = 0 ,
-                          unsigned use_cores_per_numa = 0 );
+  /// \brief is the default execution space initialized for current 'master' thread
+  static bool is_initialized() noexcept;
 
-  static int is_initialized();
+  /// \brief Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool verbose = false );
 
-  /** \brief  Return the maximum amount of concurrency.  */
-  static int concurrency();
+  /// \brief is the instance running a parallel algorithm
+  inline
+  static bool in_parallel( OpenMP const& = OpenMP() ) noexcept;
 
-  //@}
-  //------------------------------------
-  /** \brief  This execution space has a topological thread pool which can be queried.
-   *
-   *  All threads within a pool have a common memory space for which they are cache coherent.
-   *    depth = 0  gives the number of threads in the whole pool.
-   *    depth = 1  gives the number of threads in a NUMA region, typically sharing L3 cache.
-   *    depth = 2  gives the number of threads at the finest granularity, typically sharing L1 cache.
-   */
-  inline static int thread_pool_size( int depth = 0 );
+  /// \brief Wait until all dispatched functors complete on the given instance
+  ///
+  ///  This is a no-op on OpenMP
+  inline
+  static void fence( OpenMP const& = OpenMP() ) noexcept;
+
+  /// \brief Does the given instance return immediately after launching
+  /// a parallel algorithm
+  ///
+  /// This always returns false on OpenMP
+  inline
+  static bool is_asynchronous( OpenMP const& = OpenMP() ) noexcept;
+
+
+  /// \brief Partition the default instance into new instances without creating
+  ///  new masters
+  ///
+  /// This is a no-op on OpenMP since the default instance cannot be partitioned
+  /// without promoting other threads to 'master'
+  static std::vector partition(...);
+
+  /// Non-default instances should be ref-counted so that when the last
+  /// is destroyed the instance resources are released
+  ///
+  /// This is a no-op on OpenMP since a non default instance cannot be created
+  static OpenMP create_instance(...);
+
+  /// \brief Partition the default instance and call 'f' on each new 'master' thread
+  ///
+  /// Func is a functor with the following signiture
+  ///   void( int partition_id, int num_partitions )
+  template 
+  static void partition_master( F const& f
+                              , int requested_num_partitions = 0
+                              , int requested_partition_size = 0
+                              );
+
+  inline
+  static int thread_pool_size() noexcept;
 
   /** \brief  The rank of the executing thread in this thread pool */
-  KOKKOS_INLINE_FUNCTION static int thread_pool_rank();
+  KOKKOS_INLINE_FUNCTION
+  static int thread_pool_rank() noexcept;
 
-  //------------------------------------
+#if !defined( KOKKOS_DISABLE_DEPRECATED )
+  /// \brief Initialize the default execution space
+  static void initialize( int thread_count,
+                          int use_numa_count,
+                          int use_cores_per_numa = 0);
 
-  inline static unsigned max_hardware_threads() { return thread_pool_size(0); }
+  inline
+  static int thread_pool_size( int depth );
 
-  KOKKOS_INLINE_FUNCTION static
-  unsigned hardware_thread_id() { return thread_pool_rank(); }
+  static void sleep() {};
+  static void wake() {};
 
-  static const char* name();
+  // use UniqueToken
+  static int concurrency();
+
+  // use UniqueToken
+  inline
+  static int max_hardware_threads() noexcept;
+
+  // use UniqueToken
+  KOKKOS_INLINE_FUNCTION
+  static int hardware_thread_id() noexcept;
+#endif
+
+  static constexpr const char* name() noexcept { return "OpenMP"; }
 };
 
 } // namespace Kokkos
@@ -195,6 +240,7 @@ struct VerifyExecutionCanAccessMemorySpace
 /*--------------------------------------------------------------------------*/
 
 #include 
+#include 
 #include 
 #include 
 
diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp
index e412e608b2..fc8d6bec81 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp
@@ -177,22 +177,23 @@ void parallel_for( const ExecPolicy  & policy
                  )
 {
 #if defined(KOKKOS_ENABLE_PROFILING)
-    uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-     	Kokkos::Profiling::beginParallelFor("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  uint64_t kpID = 0;
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelFor(name.get(), 0, &kpID);
+  }
 #endif
 
-    Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+    Kokkos::Impl::shared_allocation_tracking_disable();
     Impl::ParallelFor< FunctorType , ExecPolicy > closure( functor , policy );
-    Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+    Kokkos::Impl::shared_allocation_tracking_enable();
 
    closure.execute();
 
 #if defined(KOKKOS_ENABLE_PROFILING)
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-        Kokkos::Profiling::endParallelFor(kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::endParallelFor(kpID);
+  }
 #endif
 }
 
@@ -210,14 +211,15 @@ void parallel_for( const size_t        work_count
 
 #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-  	Kokkos::Profiling::beginParallelFor("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelFor(name.get(), 0, &kpID);
+  }
 #endif
 
-  Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+  Kokkos::Impl::shared_allocation_tracking_disable();
   Impl::ParallelFor< FunctorType , policy > closure( functor , policy(0,work_count) );
-  Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+  Kokkos::Impl::shared_allocation_tracking_enable();
 
   closure.execute();
 
@@ -420,21 +422,22 @@ void parallel_scan( const ExecutionPolicy & policy
 {
 #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::beginParallelScan("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID);
+  }
 #endif
 
-  Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+  Kokkos::Impl::shared_allocation_tracking_disable();
   Impl::ParallelScan< FunctorType , ExecutionPolicy > closure( functor , policy );
-  Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+  Kokkos::Impl::shared_allocation_tracking_enable();
 
   closure.execute();
 
 #if defined(KOKKOS_ENABLE_PROFILING)
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::endParallelScan(kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::endParallelScan(kpID);
+  }
 #endif
 
 }
@@ -453,21 +456,22 @@ void parallel_scan( const size_t        work_count
 
 #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::beginParallelScan("" == str ? typeid(FunctorType).name() : str, 0, &kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Impl::ParallelConstructName name(str);
+    Kokkos::Profiling::beginParallelScan(name.get(), 0, &kpID);
+  }
 #endif
 
-  Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+  Kokkos::Impl::shared_allocation_tracking_disable();
   Impl::ParallelScan< FunctorType , policy > closure( functor , policy(0,work_count) );
-  Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+  Kokkos::Impl::shared_allocation_tracking_enable();
 
   closure.execute();
 
 #if defined(KOKKOS_ENABLE_PROFILING)
-     if(Kokkos::Profiling::profileLibraryLoaded()) {
-	Kokkos::Profiling::endParallelScan(kpID);
-     }
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::endParallelScan(kpID);
+  }
 #endif
 
 }
diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
index 8ea5183e35..9df6d4ba09 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
@@ -872,13 +872,14 @@ namespace Impl {
         const FunctorType& functor,
         ReturnType& return_value) {
           #if defined(KOKKOS_ENABLE_PROFILING)
-            uint64_t kpID = 0;
-            if(Kokkos::Profiling::profileLibraryLoaded()) {
-              Kokkos::Profiling::beginParallelReduce("" == label ? typeid(FunctorType).name() : label, 0, &kpID);
-            }
+          uint64_t kpID = 0;
+          if(Kokkos::Profiling::profileLibraryLoaded()) {
+            Kokkos::Impl::ParallelConstructName name(label);
+            Kokkos::Profiling::beginParallelReduce(name.get(), 0, &kpID);
+          }
           #endif
 
-          Kokkos::Impl::shared_allocation_tracking_claim_and_disable();
+          Kokkos::Impl::shared_allocation_tracking_disable();
           #ifdef KOKKOS_IMPL_NEED_FUNCTOR_WRAPPER
           Impl::ParallelReduce
              closure(functor_adaptor::functor(functor),
@@ -890,13 +891,13 @@ namespace Impl {
                      policy,
                      return_value_adapter::return_value(return_value,functor));
           #endif
-          Kokkos::Impl::shared_allocation_tracking_release_and_enable();
+          Kokkos::Impl::shared_allocation_tracking_enable();
           closure.execute();
 
           #if defined(KOKKOS_ENABLE_PROFILING)
-            if(Kokkos::Profiling::profileLibraryLoaded()) {
-              Kokkos::Profiling::endParallelReduce(kpID);
-            }
+          if(Kokkos::Profiling::profileLibraryLoaded()) {
+            Kokkos::Profiling::endParallelReduce(kpID);
+          }
           #endif
         }
 
diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp
index 73e8ae3030..539761a1f9 100644
--- a/lib/kokkos/core/src/Kokkos_Serial.hpp
+++ b/lib/kokkos/core/src/Kokkos_Serial.hpp
@@ -66,6 +66,7 @@
 
 #include 
 
+#include 
 
 namespace Kokkos {
 
@@ -526,6 +527,7 @@ public:
     }
 };
 
+
 /*--------------------------------------------------------------------------*/
 
 template< class FunctorType , class ... Traits >
@@ -604,6 +606,178 @@ public:
     {}
 };
 
+} // namespace Impl
+} // namespace Kokkos
+
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+/* Parallel patterns for Kokkos::Serial with MDRangePolicy */
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::Experimental::MDRangePolicy< Traits ... > ,
+                   Kokkos::Serial
+                 >
+{
+private:
+
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy Policy ;
+
+  typedef typename Kokkos::Experimental::Impl::HostIterateTile< MDRangePolicy, FunctorType, typename MDRangePolicy::work_tag, void > iterate_type;
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;
+
+  void
+  exec() const
+    {
+      const typename Policy::member_type e = m_policy.end();
+      for ( typename Policy::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        iterate_type( m_mdr_policy, m_functor )( i );
+      }
+    }
+
+public:
+
+  inline
+  void execute() const
+    { this->exec(); }
+
+  inline
+  ParallelFor( const FunctorType   & arg_functor
+             , const MDRangePolicy & arg_policy )
+    : m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    {}
+};
+
+
+template< class FunctorType , class ReducerType , class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::Experimental::MDRangePolicy< Traits ... >
+                    , ReducerType
+                    , Kokkos::Serial
+                    >
+{
+private:
+
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy Policy ;
+
+  typedef typename MDRangePolicy::work_tag                                  WorkTag ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+
+  typedef typename ReducerTypeFwd::value_type ValueType; 
+
+  typedef FunctorAnalysis< FunctorPatternInterface::REDUCE , Policy , FunctorType > Analysis ;
+
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd , WorkTag >  ValueInit ;
+
+  typedef typename Analysis::pointer_type    pointer_type ;
+  typedef typename Analysis::reference_type  reference_type ;
+
+
+  using iterate_type = typename Kokkos::Experimental::Impl::HostIterateTile< MDRangePolicy
+                                                                           , FunctorType
+                                                                           , WorkTag
+                                                                           , ValueType
+                                                                           >;
+
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+
+  inline
+  void
+  exec( reference_type update ) const
+    {
+      const typename Policy::member_type e = m_policy.end();
+      for ( typename Policy::member_type i = m_policy.begin() ; i < e ; ++i ) {
+        iterate_type( m_mdr_policy, m_functor, update )( i );
+      }
+    }
+
+public:
+
+  inline
+  void execute() const
+    {
+      const size_t pool_reduce_size =
+        Analysis::value_size( ReducerConditional::select(m_functor , m_reducer) );
+      const size_t team_reduce_size  = 0 ; // Never shrinks
+      const size_t team_shared_size  = 0 ; // Never shrinks
+      const size_t thread_local_size = 0 ; // Never shrinks
+
+      serial_resize_thread_team_data( pool_reduce_size
+                                    , team_reduce_size
+                                    , team_shared_size
+                                    , thread_local_size );
+
+      HostThreadTeamData & data = *serial_get_thread_team_data();
+
+      pointer_type ptr =
+        m_result_ptr ? m_result_ptr : pointer_type(data.pool_reduce_local());
+
+      reference_type update =
+        ValueInit::init(  ReducerConditional::select(m_functor , m_reducer) , ptr );
+
+      this-> exec( update );
+
+      Kokkos::Impl::FunctorFinal< ReducerTypeFwd , WorkTag >::
+        final(  ReducerConditional::select(m_functor , m_reducer) , ptr );
+    }
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & arg_functor ,
+                  const MDRangePolicy       & arg_policy ,
+                  const HostViewType & arg_result_view ,
+                  typename std::enable_if<
+                               Kokkos::is_view< HostViewType >::value &&
+                              !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    : m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( InvalidType() )
+    , m_result_ptr( arg_result_view.data() )
+    {
+      static_assert( Kokkos::is_view< HostViewType >::value
+        , "Kokkos::Serial reduce result must be a View" );
+
+      static_assert( std::is_same< typename HostViewType::memory_space , HostSpace >::value
+        , "Kokkos::Serial reduce result must be a View in HostSpace" );
+    }
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ReducerType& reducer )
+    : m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( reducer )
+    , m_result_ptr(  reducer.view().data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+};
+
+
+
 } // namespace Impl
 } // namespace Kokkos
 
@@ -819,6 +993,60 @@ public:
 /*--------------------------------------------------------------------------*/
 /*--------------------------------------------------------------------------*/
 
+namespace Kokkos { namespace Experimental {
+
+template<>
+class UniqueToken< Serial, UniqueTokenScope::Instance>
+{
+public:
+  using execution_space = Serial;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return 1; }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return 0; }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+template<>
+class UniqueToken< Serial, UniqueTokenScope::Global>
+{
+public:
+  using execution_space = Serial;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return 1; }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return 0; }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+}} // namespace Kokkos::Experimental
+
 #include 
 
 #endif // defined( KOKKOS_ENABLE_SERIAL )
diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
index 7edda7aa75..fcfc91a4ee 100644
--- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
+++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
@@ -148,7 +148,7 @@ private:
     typename std::conditional< Arg2_is_space , Arg2 , void
     >::type >::type ;
 
-  using task_base  = Impl::TaskBase< Space , ValueType , void > ;
+  using task_base  = Impl::TaskBase< void , void , void > ;
   using queue_type = Impl::TaskQueue< Space > ;
 
   task_base * m_task ;
@@ -293,13 +293,17 @@ public:
   //----------------------------------------
 
   KOKKOS_INLINE_FUNCTION
-  typename task_base::get_return_type
+  int is_ready() const noexcept
+    { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); }
+
+  KOKKOS_INLINE_FUNCTION
+  const typename Impl::TaskResult< ValueType >::reference_type
   get() const
     {
       if ( 0 == m_task ) {
         Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()");
       }
-      return m_task->get();
+      return Impl::TaskResult< ValueType >::get( m_task );
     }
 };
 
@@ -396,7 +400,7 @@ private:
 
   using track_type = Kokkos::Impl::SharedAllocationTracker ;
   using queue_type = Kokkos::Impl::TaskQueue< ExecSpace > ;
-  using task_base  = Impl::TaskBase< ExecSpace , void , void > ;
+  using task_base  = Impl::TaskBase< void , void , void > ;
 
   track_type   m_track ;
   queue_type * m_queue ;
@@ -464,29 +468,19 @@ public:
 
   KOKKOS_INLINE_FUNCTION
   memory_pool * memory() const noexcept
-    { return m_queue ? m_queue->m_memory : (memory_pool*) 0 ; }
+    { return m_queue ? &( m_queue->m_memory ) : (memory_pool*) 0 ; }
 
   //----------------------------------------
   /**\brief  Allocation size for a spawned task */
   template< typename FunctorType >
   KOKKOS_FUNCTION
   size_t spawn_allocation_size() const
-    {
-      using task_type  = Impl::TaskBase< execution_space
-                                       , typename FunctorType::value_type
-                                       , FunctorType > ;
-
-      return m_queue->allocate_block_size( sizeof(task_type) );
-    }
+    { return m_queue->template spawn_allocation_size< FunctorType >(); }
 
   /**\brief  Allocation size for a when_all aggregate */
   KOKKOS_FUNCTION
   size_t when_all_allocation_size( int narg ) const
-    {
-      using task_base  = Kokkos::Impl::TaskBase< ExecSpace , void , void > ;
-
-      return m_queue->allocate_block_size( sizeof(task_base) + narg * sizeof(task_base*) );
-    }
+    { return m_queue->when_all_allocation_size( narg ); }
 
   //----------------------------------------
 
@@ -507,7 +501,7 @@ public:
       queue_type * const queue =
         arg_policy.m_scheduler ? arg_policy.m_scheduler->m_queue : (
         arg_policy.m_dependence.m_task
-          ? arg_policy.m_dependence.m_task->m_queue
+          ? static_cast(arg_policy.m_dependence.m_task->m_queue)
           : (queue_type*) 0 );
 
       if ( 0 == queue ) {
@@ -530,8 +524,12 @@ public:
       future_type f ;
 
       // Allocate task from memory pool
+
+      const size_t alloc_size =
+        queue->template spawn_allocation_size< FunctorType >();
+
       f.m_task =
-        reinterpret_cast< task_type * >(queue->allocate(sizeof(task_type)));
+        reinterpret_cast< task_type * >(queue->allocate(alloc_size) );
 
       if ( f.m_task ) {
 
@@ -539,15 +537,17 @@ public:
         // Reference count starts at two:
         //   +1 for the matching decrement when task is complete
         //   +1 for the future
-        new ( f.m_task )
-          task_type( arg_function
-                   , queue
-                   , arg_policy.m_dependence.m_task /* dependence */
-                   , 2                              /* reference count */
-                   , int(sizeof(task_type))         /* allocation size */
-                   , int(arg_policy.m_task_type)
-                   , int(arg_policy.m_priority)
-                   , std::move(arg_functor) );
+        new ( f.m_task ) task_type( std::move(arg_functor) );
+
+        f.m_task->m_apply      = arg_function ;
+        f.m_task->m_queue      = queue ;
+        f.m_task->m_next       = arg_policy.m_dependence.m_task ;
+        f.m_task->m_ref_count  = 2 ;
+        f.m_task->m_alloc_size = alloc_size ;
+        f.m_task->m_task_type  = arg_policy.m_task_type ;
+        f.m_task->m_priority   = arg_policy.m_priority ;
+
+        Kokkos::memory_fence();
 
         // The dependence (if any) is processed immediately
         // within the schedule function, as such the dependence's
@@ -586,6 +586,30 @@ public:
       // Postcondition: task is in Executing-Respawn state
     }
 
+  template< typename FunctorType >
+  KOKKOS_FUNCTION static
+  void
+  respawn( FunctorType         * arg_self
+         , TaskScheduler const &
+         , TaskPriority  const & arg_priority
+         )
+    {
+      // Precondition: task is in Executing state
+
+      using value_type  = typename FunctorType::value_type ;
+      using task_type   = Impl::TaskBase< execution_space
+                                        , value_type
+                                        , FunctorType > ;
+
+      task_type * const task = static_cast< task_type * >( arg_self );
+
+      task->m_priority = static_cast(arg_priority);
+
+      task->add_dependence( (task_base*) 0 );
+
+      // Postcondition: task is in Executing-Respawn state
+    }
+
   //----------------------------------------
   /**\brief  Return a future that is complete
    *         when all input futures are complete.
@@ -596,7 +620,7 @@ public:
   when_all( Future< A1 , A2 > const arg[] , int narg )
     {
       using future_type = Future< execution_space > ;
-      using task_base   = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+      using task_base   = Kokkos::Impl::TaskBase< void , void , void > ;
 
       future_type f ;
 
@@ -610,9 +634,9 @@ public:
             // Increment reference count to track subsequent assignment.
             Kokkos::atomic_increment( &(t->m_ref_count) );
             if ( queue == 0 ) {
-              queue = t->m_queue ;
+              queue = static_cast< queue_type * >( t->m_queue );
             }
-            else if ( queue != t->m_queue ) {
+            else if ( queue != static_cast< queue_type * >( t->m_queue ) ) {
               Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
             }
           }
@@ -620,28 +644,34 @@ public:
 
         if ( queue != 0 ) {
 
-          size_t const size  = sizeof(task_base) + narg * sizeof(task_base*);
+          size_t const alloc_size = queue->when_all_allocation_size( narg );
 
           f.m_task =
-            reinterpret_cast< task_base * >( queue->allocate( size ) );
+            reinterpret_cast< task_base * >( queue->allocate( alloc_size ) );
 
           if ( f.m_task ) {
 
             // Reference count starts at two:
             // +1 to match decrement when task completes
             // +1 for the future
-            new( f.m_task ) task_base( queue
-                                     , 2     /* reference count */
-                                     , size  /* allocation size */
-                                     , narg  /* dependence count */
-                                     );
+
+            new( f.m_task ) task_base();
+
+            f.m_task->m_queue      = queue ;
+            f.m_task->m_ref_count  = 2 ;
+            f.m_task->m_alloc_size = alloc_size ;
+            f.m_task->m_dep_count  = narg ;
+            f.m_task->m_task_type  = task_base::Aggregate ;
 
             // Assign dependences, reference counts were already incremented
 
-            task_base ** const dep = f.m_task->aggregate_dependences();
+            task_base * volatile * const dep =
+              f.m_task->aggregate_dependences();
 
             for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; }
 
+            Kokkos::memory_fence();
+
             queue->schedule_aggregate( f.m_task );
             // this when_all may be processed at any moment
           }
diff --git a/lib/kokkos/core/src/Kokkos_UniqueToken.hpp b/lib/kokkos/core/src/Kokkos_UniqueToken.hpp
new file mode 100644
index 0000000000..1ffb07a6db
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_UniqueToken.hpp
@@ -0,0 +1,88 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_UNIQUE_TOKEN_HPP
+#define KOKKOS_UNIQUE_TOKEN_HPP
+
+#include 
+
+namespace Kokkos { namespace Experimental {
+
+enum class UniqueTokenScope : int
+{
+  Instance,
+  Global
+};
+
+/// \brief class to generate unique ids base on the required amount of concurrency
+///
+/// This object should behave like a ref-counted object, so that when the last
+/// instance is destroy resources are free if needed
+template 
+class UniqueToken
+{
+public:
+  using execution_space = ExecutionSpace;
+  using size_type       = typename execution_space::size_type;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() );
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  size_type size() const ;
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  size_type acquire() const ;
+
+  /// \brief release a value acquired by generate
+  KOKKOS_INLINE_FUNCTION
+  void release( size_type ) const ;
+};
+
+}} // namespace Kokkos::Experimental
+
+#endif //KOKKOS_UNIQUE_TOKEN_HPP
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
index 3312aa6a96..1754e4a8fb 100644
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -54,11 +54,14 @@
 #include 
 #include 
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include 
+#endif
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template< class DataType >
@@ -73,16 +76,6 @@ struct ViewDataAnalysis ;
 template< class , class ... >
 class ViewMapping { public: enum { is_assignable = false }; };
 
-} /* namespace Impl */
-} /* namespace Experimental */
-} /* namespace Kokkos */
-
-namespace Kokkos {
-namespace Impl {
-
-using Kokkos::Experimental::Impl::ViewMapping ;
-using Kokkos::Experimental::Impl::ViewDataAnalysis ;
-
 } /* namespace Impl */
 } /* namespace Kokkos */
 
@@ -1563,12 +1556,12 @@ namespace Kokkos {
 namespace Impl {
 
 inline
-void shared_allocation_tracking_claim_and_disable()
-{ Kokkos::Impl::SharedAllocationRecord::tracking_claim_and_disable(); }
+void shared_allocation_tracking_disable()
+{ Kokkos::Impl::SharedAllocationRecord::tracking_disable(); }
 
 inline
-void shared_allocation_tracking_release_and_enable()
-{ Kokkos::Impl::SharedAllocationRecord::tracking_release_and_enable(); }
+void shared_allocation_tracking_enable()
+{ Kokkos::Impl::SharedAllocationRecord::tracking_enable(); }
 
 } /* namespace Impl */
 } /* namespace Kokkos */
@@ -1795,6 +1788,20 @@ void deep_copy
 
   if ( (void *) dst.data() != (void*) src.data() ) {
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+    if (Kokkos::Profiling::profileLibraryLoaded()) {
+      const size_t nbytes = sizeof(typename dst_type::value_type) * dst.span();
+      Kokkos::Profiling::beginDeepCopy(
+          Kokkos::Profiling::SpaceHandle(dst_memory_space::name()),
+          dst.label(),
+          dst.data(),
+          Kokkos::Profiling::SpaceHandle(src_memory_space::name()),
+          src.label(),
+          src.data(),
+          nbytes);
+    }
+#endif
+
     // Concern: If overlapping views then a parallel copy will be erroneous.
     // ...
 
@@ -1882,7 +1889,14 @@ void deep_copy
     else {
       Kokkos::Impl::throw_runtime_exception("deep_copy given views that would require a temporary allocation");
     }
-  }
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+    if (Kokkos::Profiling::profileLibraryLoaded()) {
+      Kokkos::Profiling::endDeepCopy();
+    }
+#endif
+
+  } // ( (void *) dst.data() != (void*) src.data() )
 }
 
 } /* namespace Kokkos */
@@ -2249,6 +2263,82 @@ resize( Kokkos::View & v ,
 
   static_assert( Kokkos::ViewTraits::is_managed , "Can only resize managed views" );
 
+  // Fix #904 by checking dimensions before actually resizing.
+  //
+  // Rank is known at compile time, so hopefully the compiler will
+  // remove branches that are compile-time false.  The upcoming "if
+  // constexpr" language feature would make this certain.
+  if (view_type::Rank == 1 &&
+      n0 == static_cast (v.extent(0))) {
+    return;
+  }
+  if (view_type::Rank == 2 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1))) {
+    return;
+  }
+  if (view_type::Rank == 3 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2))) {
+    return;
+  }
+  if (view_type::Rank == 4 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3))) {
+    return;
+  }
+  if (view_type::Rank == 5 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4))) {
+    return;
+  }
+  if (view_type::Rank == 6 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4)) &&
+      n5 == static_cast (v.extent(5))) {
+    return;
+  }
+  if (view_type::Rank == 7 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4)) &&
+      n5 == static_cast (v.extent(5)) &&
+      n6 == static_cast (v.extent(6))) {
+    return;
+  }
+  if (view_type::Rank == 8 &&
+      n0 == static_cast (v.extent(0)) &&
+      n1 == static_cast (v.extent(1)) &&
+      n2 == static_cast (v.extent(2)) &&
+      n3 == static_cast (v.extent(3)) &&
+      n4 == static_cast (v.extent(4)) &&
+      n5 == static_cast (v.extent(5)) &&
+      n6 == static_cast (v.extent(6)) &&
+      n7 == static_cast (v.extent(7))) {
+    return;
+  }
+  // If Kokkos ever supports Views of rank > 8, the above code won't
+  // be incorrect, because avoiding reallocation in resize() is just
+  // an optimization.
+
+  // TODO (mfh 27 Jun 2017) If the old View has enough space but just
+  // different dimensions (e.g., if the product of the dimensions,
+  // including extra space for alignment, will not change), then
+  // consider just reusing storage.  For now, Kokkos always
+  // reallocates if any of the dimensions change, even if the old View
+  // has enough space.
+
   view_type v_resized( v.label(), n0, n1, n2, n3, n4, n5, n6, n7 );
 
   Kokkos::Impl::ViewRemap< view_type , view_type >( v_resized , v );
@@ -2317,6 +2407,106 @@ void realloc(      Kokkos::View & v ,
 }
 } /* namespace Kokkos */
 
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos { namespace Impl {
+
+template < class Specialize, typename A, typename B >
+struct CommonViewValueType;
+
+template < typename A, typename B >
+struct CommonViewValueType< void, A, B >
+{
+  using value_type = typename std::common_type< A , B >::type;
+};
+
+
+template < class Specialize, class ValueType >
+struct CommonViewAllocProp;
+
+template < class ValueType >
+struct CommonViewAllocProp< void, ValueType >
+{
+  using value_type = ValueType;
+
+  template < class ... Views >
+  CommonViewAllocProp( const Views & ... ) {}
+};
+
+
+template < class ... Views >
+struct DeduceCommonViewAllocProp;
+
+// Base case must provide types for:
+// 1. specialize  2. value_type  3. is_view  4. prop_type
+template < class FirstView >
+struct DeduceCommonViewAllocProp< FirstView >
+{
+  using specialize = typename FirstView::traits::specialize;
+
+  using value_type = typename FirstView::traits::value_type;
+
+  enum : bool { is_view = is_view< FirstView >::value };
+
+  using prop_type = CommonViewAllocProp< specialize, value_type >;
+};
+
+
+template < class FirstView, class ... NextViews >
+struct DeduceCommonViewAllocProp< FirstView, NextViews... >
+{
+  using NextTraits = DeduceCommonViewAllocProp< NextViews... >;
+
+  using first_specialize = typename FirstView::traits::specialize;
+  using first_value_type = typename FirstView::traits::value_type;
+
+  enum : bool { first_is_view = is_view< FirstView >::value };
+
+  using next_specialize = typename NextTraits::specialize;
+  using next_value_type = typename NextTraits::value_type;
+
+  enum : bool { next_is_view = NextTraits::is_view };
+
+  // common types
+
+  // determine specialize type
+  // if first and next specialize differ, but are not the same specialize, error out
+  static_assert( !(!std::is_same< first_specialize, next_specialize >::value && !std::is_same< first_specialize, void>::value && !std::is_same< void, next_specialize >::value)  , "Kokkos DeduceCommonViewAllocProp ERROR: Only one non-void specialize trait allowed" );
+
+  // otherwise choose non-void specialize if either/both are non-void
+  using specialize = typename std::conditional< std::is_same< first_specialize, next_specialize >::value
+                                              , first_specialize
+                                              , typename std::conditional< ( std::is_same< first_specialize, void >::value
+                                                                             && !std::is_same< next_specialize, void >::value)
+                                                                           , next_specialize
+                                                                           , first_specialize
+                                                                         >::type
+                                               >::type;
+
+  using value_type = typename CommonViewValueType< specialize, first_value_type, next_value_type >::value_type;
+
+  enum : bool { is_view = (first_is_view && next_is_view) };
+
+  using prop_type = CommonViewAllocProp< specialize, value_type >;
+};
+
+} // end namespace Impl
+
+template < class ... Views >
+using DeducedCommonPropsType = typename Impl::DeduceCommonViewAllocProp::prop_type ;
+
+// User function
+template < class ... Views >
+DeducedCommonPropsType 
+common_view_alloc_prop( Views const & ... views )
+{
+  return DeducedCommonPropsType( views... );
+}
+
+} // namespace Kokkos
+
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 // For backward compatibility:
@@ -2350,6 +2540,9 @@ using Kokkos::Impl::WithoutInitializing_t ;
 using Kokkos::Impl::AllowPadding_t ;
 using Kokkos::Impl::SharedAllocationRecord ;
 using Kokkos::Impl::SharedAllocationTracker ;
+using Kokkos::Impl::ViewMapping ;
+using Kokkos::Impl::ViewDataAnalysis ;
+
 
 } /* namespace Impl */
 } /* namespace Experimental */
diff --git a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..58b0f72f51
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp
@@ -0,0 +1,265 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_WORKGRAPHPOLICY_HPP
+#define KOKKOS_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+namespace Experimental {
+
+template< class functor_type , class execution_space, class ... policy_args >
+class WorkGraphExec;
+
+}}} // namespace Kokkos::Impl::Experimental
+
+namespace Kokkos {
+namespace Experimental {
+
+template< class ... Properties >
+class WorkGraphPolicy
+{
+public:
+
+  using self_type = WorkGraphPolicy;
+  using traits = Kokkos::Impl::PolicyTraits;
+  using index_type = typename traits::index_type;
+  using execution_space = typename traits::execution_space;
+  using work_tag = typename traits::work_tag;
+  using memory_space = typename execution_space::memory_space;
+  using graph_type = Kokkos::Experimental::Crs;
+  using member_type = index_type;
+
+private:
+   
+  graph_type m_graph;
+
+  using ints_type = Kokkos::View;
+  using range_type = Kokkos::pair;
+  using ranges_type = Kokkos::View;
+  const std::int32_t m_total_work;
+  ints_type m_counts;
+  ints_type m_queue;
+  ranges_type m_ranges;
+
+public:
+
+  struct TagZeroRanges {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagZeroRanges, std::int32_t i) const {
+    m_ranges[i] = range_type(0, 0);
+  }
+  void zero_ranges() {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelFor;
+    const closure_type closure(*this, policy_type(0, 1));
+    closure.execute();
+    execution_space::fence();
+  }
+
+  struct TagFillQueue {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagFillQueue, std::int32_t i) const {
+    if (*((volatile std::int32_t*)(&m_counts(i))) == 0) push_work(i);
+  }
+  void fill_queue() {
+    using policy_type = RangePolicy;
+    using closure_type = Kokkos::Impl::ParallelFor;
+    const closure_type closure(*this, policy_type(0, m_total_work));
+    closure.execute();
+    execution_space::fence();
+  }
+
+private:
+
+  inline
+  void setup() {
+    if (m_graph.numRows() > std::numeric_limits::max()) {
+      Kokkos::abort("WorkGraphPolicy work must be indexable using int32_t");
+    }
+    get_crs_transpose_counts(m_counts, m_graph);
+    m_queue = ints_type(ViewAllocateWithoutInitializing("queue"), m_total_work);
+    deep_copy(m_queue, std::int32_t(-1));
+    m_ranges = ranges_type("ranges", 1);
+    fill_queue();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  std::int32_t pop_work() const {
+    range_type w(-1,-1);
+    while (true) {
+      const range_type w_new( w.first + 1 , w.second );
+      w = atomic_compare_exchange( &m_ranges(0) , w , w_new );
+      if ( w.first < w.second ) { // there was work in the queue
+        if ( w_new.first == w.first + 1 && w_new.second == w.second ) {
+          // we got a work item
+          std::int32_t i;
+          // the push_work function may have incremented the end counter
+          // but not yet written the work index into the queue.
+          // wait until the entry is valid.
+          while ( -1 == ( i = *((volatile std::int32_t*)(&m_queue( w.first ))) ) );
+          return i;
+        } // we got a work item
+      } else { // there was no work in the queue
+#ifdef KOKKOS_DEBUG
+        if ( w_new.first == w.first + 1 && w_new.second == w.second ) {
+          Kokkos::abort("bug in pop_work");
+        }
+#endif
+        if (w.first == m_total_work) { // all work is done
+          return -1;
+        } else { // need to wait for more work to be pushed
+          // take a guess that one work item will be pushed
+          // the key thing is we can't leave (w) alone, because
+          // otherwise the next compare_exchange may succeed in
+          // popping work from an empty queue
+          w.second++;
+        }
+      } // there was no work in the queue
+    } // while (true)
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void push_work(std::int32_t i) const {
+    range_type w(-1,-1);
+    while (true) {
+      const range_type w_new( w.first , w.second + 1 );
+      // try to increment the end counter
+      w = atomic_compare_exchange( &m_ranges(0) , w , w_new );
+      // stop trying if the increment was successful
+      if ( w.first == w_new.first && w.second + 1 == w_new.second ) break;
+    }
+    // write the work index into the claimed spot in the queue
+    *((volatile std::int32_t*)(&m_queue( w.second ))) = i;
+    // push this write out into the memory system
+    memory_fence();
+  }
+
+  template< class functor_type , class execution_space, class ... policy_args >
+  friend class Kokkos::Impl::Experimental::WorkGraphExec;
+
+public:
+
+  WorkGraphPolicy(graph_type arg_graph)
+    : m_graph(arg_graph)
+    , m_total_work( arg_graph.numRows() )
+  {
+    setup();
+  }
+
+};
+
+}} // namespace Kokkos::Experimental
+
+/*--------------------------------------------------------------------------*/
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+namespace Experimental {
+
+template< class functor_type , class execution_space, class ... policy_args >
+class WorkGraphExec
+{
+ public:
+
+  using self_type = WorkGraphExec< functor_type, execution_space, policy_args ... >;
+  using policy_type = Kokkos::Experimental::WorkGraphPolicy< policy_args ... >;
+  using member_type = typename policy_type::member_type;
+  using memory_space = typename execution_space::memory_space;
+
+ protected:
+
+  const functor_type m_functor;
+  const policy_type  m_policy;
+
+ protected:
+
+  KOKKOS_INLINE_FUNCTION
+  std::int32_t before_work() const {
+    return m_policy.pop_work();
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void after_work(std::int32_t i) const {
+    /* fence any writes that were done by the work item itself
+       (usually writing its result to global memory) */
+    memory_fence();
+    const std::int32_t begin = m_policy.m_graph.row_map( i );
+    const std::int32_t end = m_policy.m_graph.row_map( i + 1 );
+    for (std::int32_t j = begin; j < end; ++j) {
+      const std::int32_t next = m_policy.m_graph.entries( j );
+      const std::int32_t old_count = atomic_fetch_add( &(m_policy.m_counts(next)), -1 );
+      if ( old_count == 1 )  m_policy.push_work( next );
+    }
+  }
+
+  inline
+  WorkGraphExec( const functor_type & arg_functor
+               , const policy_type  & arg_policy )
+    : m_functor( arg_functor )
+    , m_policy(  arg_policy )
+  {
+  }
+};
+
+}}} // namespace Kokkos::Impl::Experimental
+
+#ifdef KOKKOS_ENABLE_SERIAL
+#include "impl/Kokkos_Serial_WorkGraphPolicy.hpp"
+#endif
+
+#ifdef KOKKOS_ENABLE_OPENMP
+#include "OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp"
+#endif
+
+#ifdef KOKKOS_ENABLE_CUDA
+#include "Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp"
+#endif
+
+#ifdef KOKKOS_ENABLE_THREADS
+#include "Threads/Kokkos_Threads_WorkGraphPolicy.hpp"
+#endif
+
+#endif /* #define KOKKOS_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
index 4e0ea93920..915fbe52c1 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp
@@ -45,75 +45,100 @@
 #if defined( KOKKOS_ENABLE_OPENMP )
 
 #include 
+#include 
+
 #include 
 #include 
 #include 
+
 #include 
+
 #include 
-#include 
 #include 
 #include 
 
 
 namespace Kokkos {
 namespace Impl {
-namespace {
 
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel();
+int g_openmp_hardware_max_threads = 1;
 
-int kokkos_omp_in_critical_region = ( Kokkos::HostSpace::register_in_parallel( kokkos_omp_in_parallel ) , 0 );
+__thread int t_openmp_hardware_id = 0;
+__thread Impl::OpenMPExec * t_openmp_instance = nullptr;
 
-KOKKOS_INLINE_FUNCTION
-int kokkos_omp_in_parallel()
+void OpenMPExec::validate_partition( const int nthreads
+                                   , int & num_partitions
+                                   , int & partition_size
+                                  )
 {
-#ifndef __CUDA_ARCH__
-  return omp_in_parallel() && ! kokkos_omp_in_critical_region ;
-#else
-  return 0;
-#endif
+  if (nthreads == 1) {
+    num_partitions = 1;
+    partition_size = 1;
+  }
+  else if( num_partitions < 1 && partition_size < 1) {
+    int idle = nthreads;
+    for (int np = 2; np <= nthreads ; ++np) {
+      for (int ps = 1; ps <= nthreads/np; ++ps) {
+        if (nthreads - np*ps < idle) {
+          idle = nthreads - np*ps;
+          num_partitions = np;
+          partition_size = ps;
+        }
+        if (idle == 0) {
+          break;
+        }
+      }
+    }
+  }
+  else if( num_partitions < 1 && partition_size > 0 ) {
+    if ( partition_size <= nthreads ) {
+      num_partitions = nthreads / partition_size;
+    }
+    else {
+      num_partitions = 1;
+      partition_size = nthreads;
+    }
+  }
+  else if( num_partitions > 0 && partition_size < 1 ) {
+    if ( num_partitions <= nthreads ) {
+      partition_size = nthreads / num_partitions;
+    }
+    else {
+      num_partitions = nthreads;
+      partition_size = 1;
+    }
+  }
+  else if ( num_partitions * partition_size > nthreads ) {
+    int idle = nthreads;
+    const int NP = num_partitions;
+    const int PS = partition_size;
+    for (int np = NP; np > 0; --np) {
+      for (int ps = PS; ps > 0; --ps) {
+        if (  (np*ps <= nthreads)
+           && (nthreads - np*ps < idle) ) {
+          idle = nthreads - np*ps;
+          num_partitions = np;
+          partition_size = ps;
+        }
+        if (idle == 0) {
+          break;
+        }
+      }
+    }
+  }
+
 }
 
-bool s_using_hwloc = false;
-
-} // namespace
-} // namespace Impl
-} // namespace Kokkos
-
-
-namespace Kokkos {
-namespace Impl {
-
-int OpenMPExec::m_map_rank[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
-
-int OpenMPExec::m_pool_topo[ 4 ] = { 0 };
-
-HostThreadTeamData * OpenMPExec::m_pool[ OpenMPExec::MAX_THREAD_COUNT ] = { 0 };
-
-void OpenMPExec::verify_is_process( const char * const label )
+void OpenMPExec::verify_is_master( const char * const label )
 {
-  if ( omp_in_parallel() ) {
+  if ( !t_openmp_instance )
+  {
     std::string msg( label );
-    msg.append( " ERROR: in parallel" );
+    msg.append( " ERROR: in parallel or not initialized" );
     Kokkos::Impl::throw_runtime_exception( msg );
   }
 }
 
-void OpenMPExec::verify_initialized( const char * const label )
-{
-  if ( 0 == m_pool[0] ) {
-    std::string msg( label );
-    msg.append( " ERROR: not initialized" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-
-  if ( omp_get_max_threads() != Kokkos::OpenMP::thread_pool_size(0) ) {
-    std::string msg( label );
-    msg.append( " ERROR: Initialized but threads modified inappropriately" );
-    Kokkos::Impl::throw_runtime_exception( msg );
-  }
-
-}
 
 } // namespace Impl
 } // namespace Kokkos
@@ -133,11 +158,11 @@ void OpenMPExec::clear_thread_data()
   const int old_alloc_bytes =
     m_pool[0] ? ( member_bytes + m_pool[0]->scratch_bytes() ) : 0 ;
 
-  Kokkos::HostSpace space ;
+  OpenMP::memory_space space ;
 
-#pragma omp parallel
+  #pragma omp parallel num_threads( m_pool_size )
   {
-    const int rank = m_map_rank[ omp_get_thread_num() ];
+    const int rank = omp_get_thread_num();
 
     if ( 0 != m_pool[rank] ) {
 
@@ -189,13 +214,13 @@ void OpenMPExec::resize_thread_data( size_t pool_reduce_bytes
                                       , team_shared_bytes
                                       , thread_local_bytes );
 
-    const int pool_size = omp_get_max_threads();
+    OpenMP::memory_space space ;
 
-    Kokkos::HostSpace space ;
+    memory_fence();
 
-#pragma omp parallel
+    #pragma omp parallel num_threads(m_pool_size)
     {
-      const int rank = m_map_rank[ omp_get_thread_num() ];
+      const int rank = omp_get_thread_num();
 
       if ( 0 != m_pool[rank] ) {
 
@@ -214,11 +239,14 @@ void OpenMPExec::resize_thread_data( size_t pool_reduce_bytes
                       , pool_reduce_bytes
                       , team_reduce_bytes
                       , team_shared_bytes
-                      , thread_local_bytes );
+                      , thread_local_bytes
+                      );
+
+      memory_fence();
     }
 /* END #pragma omp parallel */
 
-    HostThreadTeamData::organize_pool( m_pool , pool_size );
+    HostThreadTeamData::organize_pool( m_pool , m_pool_size );
   }
 }
 
@@ -232,16 +260,8 @@ namespace Kokkos {
 
 //----------------------------------------------------------------------------
 
-int OpenMP::is_initialized()
-{ return 0 != Impl::OpenMPExec::m_pool[0]; }
-
-void OpenMP::initialize( unsigned thread_count ,
-                         unsigned use_numa_count ,
-                         unsigned use_cores_per_numa )
+int OpenMP::get_current_max_threads() noexcept
 {
-  // Before any other call to OMP query the maximum number of threads
-  // and save the value for re-initialization unit testing.
-
   // Using omp_get_max_threads(); is problematic in conjunction with
   // Hwloc on Intel (essentially an initial call to the OpenMP runtime
   // without a parallel region before will set a process mask for a single core
@@ -250,110 +270,99 @@ void OpenMP::initialize( unsigned thread_count ,
   // the thread masks. The intend seems to be to make serial code run fast, if you
   // compile with OpenMP enabled but don't actually use parallel regions or so
   // static int omp_max_threads = omp_get_max_threads();
-  int nthreads = 0;
+
+  int count = 0;
   #pragma omp parallel
   {
     #pragma omp atomic
-    nthreads++;
+     ++count;
   }
+  return count;
+}
 
-  static int omp_max_threads = nthreads;
-
-  const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
-
-  bool thread_spawn_failed = false ;
-
-  if ( ! is_initialized ) {
-
-    // Use hwloc thread pinning if concerned with locality.
-    // If spreading threads across multiple NUMA regions.
-    // If hyperthreading is enabled.
-    Impl::s_using_hwloc = hwloc::available() && (
-                            ( 1 < Kokkos::hwloc::get_available_numa_count() ) ||
-                            ( 1 < Kokkos::hwloc::get_available_threads_per_core() ) );
-
-    std::pair threads_coord[ Impl::OpenMPExec::MAX_THREAD_COUNT ];
-
-    // If hwloc available then use it's maximum value.
-
-    if ( thread_count == 0 ) {
-      thread_count = Impl::s_using_hwloc
-      ? Kokkos::hwloc::get_available_numa_count() *
-        Kokkos::hwloc::get_available_cores_per_numa() *
-        Kokkos::hwloc::get_available_threads_per_core()
-      : omp_max_threads ;
-    }
-
-    if(Impl::s_using_hwloc)
-      hwloc::thread_mapping( "Kokkos::OpenMP::initialize" ,
-                           false /* do not allow asynchronous */ ,
-                           thread_count ,
-                           use_numa_count ,
-                           use_cores_per_numa ,
-                           threads_coord );
-
-    // Spawn threads:
-
-    omp_set_num_threads( thread_count );
-
-    // Verify OMP interaction:
-    if ( int(thread_count) != omp_get_max_threads() ) {
-      thread_spawn_failed = true ;
-    }
-
-    // Verify spawning and bind threads:
-#pragma omp parallel
-    {
-#pragma omp critical
-      {
-        if ( int(thread_count) != omp_get_num_threads() ) {
-          thread_spawn_failed = true ;
-        }
-
-        // Call to 'bind_this_thread' is not thread safe so place this whole block in a critical region.
-        // Call to 'new' may not be thread safe as well.
-
-        const unsigned omp_rank    = omp_get_thread_num();
-        const unsigned thread_r    = Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads()
-                                   ? Kokkos::hwloc::bind_this_thread( thread_count , threads_coord )
-                                   : omp_rank ;
-
-        Impl::OpenMPExec::m_map_rank[ omp_rank ] = thread_r ;
-      }
-/* END #pragma omp critical */
-    }
-/* END #pragma omp parallel */
-
-    if ( ! thread_spawn_failed ) {
-      Impl::OpenMPExec::m_pool_topo[0] = thread_count ;
-      Impl::OpenMPExec::m_pool_topo[1] = Impl::s_using_hwloc ? thread_count / use_numa_count : thread_count;
-      Impl::OpenMPExec::m_pool_topo[2] = Impl::s_using_hwloc ? thread_count / ( use_numa_count * use_cores_per_numa ) : 1;
-
-      // New, unified host thread team data:
-      {
-        size_t pool_reduce_bytes  =   32 * thread_count ;
-        size_t team_reduce_bytes  =   32 * thread_count ;
-        size_t team_shared_bytes  = 1024 * thread_count ;
-        size_t thread_local_bytes = 1024 ;
-
-        Impl::OpenMPExec::resize_thread_data( pool_reduce_bytes
-                                            , team_reduce_bytes
-                                            , team_shared_bytes
-                                            , thread_local_bytes
-                                            );
-      }
-    }
-  }
-
-  if ( is_initialized || thread_spawn_failed ) {
-    std::string msg("Kokkos::OpenMP::initialize ERROR");
-
-    if ( is_initialized ) { msg.append(" : already initialized"); }
-    if ( thread_spawn_failed ) { msg.append(" : failed spawning threads"); }
 
+void OpenMP::initialize( int thread_count )
+{
+  if ( omp_in_parallel() ) {
+    std::string msg("Kokkos::OpenMP::initialize ERROR : in parallel");
     Kokkos::Impl::throw_runtime_exception(msg);
   }
 
+  if ( Impl::t_openmp_instance )
+  {
+    finalize();
+  }
+
+  {
+    if (nullptr == std::getenv("OMP_PROC_BIND") ) {
+      printf("Kokkos::OpenMP::initialize WARNING: OMP_PROC_BIND environment variable not set\n");
+      printf("  In general, for best performance with OpenMP 4.0 or better set OMP_PROC_BIND=spread and OMP_PLACES=threads\n");
+      printf("  For best performance with OpenMP 3.1 set OMP_PROC_BIND=true\n");
+      printf("  For unit testing set OMP_PROC_BIND=false\n");
+    }
+
+    OpenMP::memory_space space ;
+
+    // Before any other call to OMP query the maximum number of threads
+    // and save the value for re-initialization unit testing.
+
+    Impl::g_openmp_hardware_max_threads = get_current_max_threads();
+
+    int process_num_threads = Impl::g_openmp_hardware_max_threads;
+
+    if ( Kokkos::hwloc::available() ) {
+      process_num_threads = Kokkos::hwloc::get_available_numa_count()
+                          * Kokkos::hwloc::get_available_cores_per_numa()
+                          * Kokkos::hwloc::get_available_threads_per_core();
+    }
+
+    // if thread_count  < 0, use g_openmp_hardware_max_threads;
+    // if thread_count == 0, set g_openmp_hardware_max_threads to process_num_threads
+    // if thread_count  > 0, set g_openmp_hardware_max_threads to thread_count
+    if (thread_count < 0 ) {
+      thread_count = Impl::g_openmp_hardware_max_threads;
+    }
+    else if( thread_count == 0 && Impl::g_openmp_hardware_max_threads != process_num_threads ) {
+      Impl::g_openmp_hardware_max_threads = process_num_threads;
+      omp_set_num_threads(Impl::g_openmp_hardware_max_threads);
+    }
+    else {
+      if( thread_count > process_num_threads ) {
+        printf( "Kokkos::OpenMP::initialize WARNING: You are likely oversubscribing your CPU cores.\n");
+        printf( "  process threads available : %3d,  requested thread : %3d\n", process_num_threads, thread_count );
+      }
+      Impl::g_openmp_hardware_max_threads = thread_count;
+      omp_set_num_threads(Impl::g_openmp_hardware_max_threads);
+    }
+
+    // setup thread local
+    #pragma omp parallel num_threads(Impl::g_openmp_hardware_max_threads)
+    {
+      Impl::t_openmp_instance = nullptr;
+      Impl::t_openmp_hardware_id = omp_get_thread_num();
+      Impl::SharedAllocationRecord< void, void >::tracking_enable();
+    }
+
+    void * const ptr = space.allocate( sizeof(Impl::OpenMPExec) );
+
+    Impl::t_openmp_instance = new (ptr) Impl::OpenMPExec( Impl::g_openmp_hardware_max_threads );
+
+    // New, unified host thread team data:
+    {
+      size_t pool_reduce_bytes  =   32 * thread_count ;
+      size_t team_reduce_bytes  =   32 * thread_count ;
+      size_t team_shared_bytes  = 1024 * thread_count ;
+      size_t thread_local_bytes = 1024 ;
+
+      Impl::t_openmp_instance->resize_thread_data( pool_reduce_bytes
+                                                 , team_reduce_bytes
+                                                 , team_shared_bytes
+                                                 , thread_local_bytes
+                                                 );
+    }
+  }
+
+
   // Check for over-subscription
   //if( Impl::mpi_ranks_per_node() * long(thread_count) > Impl::processors_per_node() ) {
   //  std::cout << "Kokkos::OpenMP::initialize WARNING: You are likely oversubscribing your CPU cores." << std::endl;
@@ -373,20 +382,38 @@ void OpenMP::initialize( unsigned thread_count ,
 
 void OpenMP::finalize()
 {
-  Impl::OpenMPExec::verify_initialized( "OpenMP::finalize" );
-  Impl::OpenMPExec::verify_is_process( "OpenMP::finalize" );
+  if ( omp_in_parallel() )
+  {
+    std::string msg("Kokkos::OpenMP::finalize ERROR ");
+    if( !Impl::t_openmp_instance ) msg.append(": not initialized");
+    if( omp_in_parallel() ) msg.append(": in parallel");
+    Kokkos::Impl::throw_runtime_exception(msg);
+  }
 
-  // New, unified host thread team data:
-  Impl::OpenMPExec::clear_thread_data();
+  if ( Impl::t_openmp_instance ) {
 
-  Impl::OpenMPExec::m_pool_topo[0] = 0 ;
-  Impl::OpenMPExec::m_pool_topo[1] = 0 ;
-  Impl::OpenMPExec::m_pool_topo[2] = 0 ;
+    const int nthreads = Impl::t_openmp_instance->m_pool_size <= Impl::g_openmp_hardware_max_threads
+                       ? Impl::g_openmp_hardware_max_threads
+                       : Impl::t_openmp_instance->m_pool_size;
 
-  omp_set_num_threads(1);
+    using Exec = Impl::OpenMPExec;
+    Exec * instance = Impl::t_openmp_instance;
+    instance->~Exec();
 
-  if ( Impl::s_using_hwloc && Kokkos::hwloc::can_bind_threads() ) {
-    hwloc::unbind_this_thread();
+    OpenMP::memory_space space;
+    space.deallocate( instance, sizeof(Exec) );
+
+    #pragma omp parallel num_threads(nthreads)
+    {
+      Impl::t_openmp_hardware_id = 0;
+      Impl::t_openmp_instance    = nullptr;
+      Impl::SharedAllocationRecord< void, void >::tracking_disable();
+    }
+
+    // allow main thread to track
+    Impl::SharedAllocationRecord< void, void >::tracking_enable();
+
+    Impl::g_openmp_hardware_max_threads = 1;
   }
 
   #if defined(KOKKOS_ENABLE_PROFILING)
@@ -396,70 +423,48 @@ void OpenMP::finalize()
 
 //----------------------------------------------------------------------------
 
-void OpenMP::print_configuration( std::ostream & s , const bool detail )
+void OpenMP::print_configuration( std::ostream & s , const bool verbose )
 {
-  Impl::OpenMPExec::verify_is_process( "OpenMP::print_configuration" );
-
   s << "Kokkos::OpenMP" ;
 
-#if defined( KOKKOS_ENABLE_OPENMP )
-  s << " KOKKOS_ENABLE_OPENMP" ;
-#endif
-#if defined( KOKKOS_ENABLE_HWLOC )
-
-  const unsigned numa_count_       = Kokkos::hwloc::get_available_numa_count();
-  const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-  const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
-
-  s << " hwloc[" << numa_count_ << "x" << cores_per_numa << "x" << threads_per_core << "]"
-    << " hwloc_binding_" << ( Impl::s_using_hwloc ? "enabled" : "disabled" )
-    ;
-#endif
-
-  const bool is_initialized = 0 != Impl::OpenMPExec::m_pool[0] ;
+  const bool is_initialized =  Impl::t_openmp_instance != nullptr;
 
   if ( is_initialized ) {
-    const int numa_count      = Kokkos::Impl::OpenMPExec::m_pool_topo[0] / Kokkos::Impl::OpenMPExec::m_pool_topo[1] ;
-    const int core_per_numa   = Kokkos::Impl::OpenMPExec::m_pool_topo[1] / Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
-    const int thread_per_core = Kokkos::Impl::OpenMPExec::m_pool_topo[2] ;
+    Impl::OpenMPExec::verify_is_master( "OpenMP::print_configuration" );
+
+    const int numa_count      = 1;
+    const int core_per_numa   = Impl::g_openmp_hardware_max_threads;
+    const int thread_per_core = 1;
 
     s << " thread_pool_topology[ " << numa_count
       << " x " << core_per_numa
       << " x " << thread_per_core
       << " ]"
       << std::endl ;
-
-    if ( detail ) {
-      std::vector< std::pair > coord( Kokkos::Impl::OpenMPExec::m_pool_topo[0] );
-
-#pragma omp parallel
-      {
-#pragma omp critical
-        {
-          coord[ omp_get_thread_num() ] = hwloc::get_this_thread_coordinate();
-        }
-/* END #pragma omp critical */
-      }
-/* END #pragma omp parallel */
-
-      for ( unsigned i = 0 ; i < coord.size() ; ++i ) {
-        s << "  thread omp_rank[" << i << "]"
-          << " kokkos_rank[" << Impl::OpenMPExec::m_map_rank[ i ] << "]"
-          << " hwloc_coord[" << coord[i].first << "." << coord[i].second << "]"
-          << std::endl ;
-      }
-    }
   }
   else {
     s << " not initialized" << std::endl ;
   }
 }
 
+std::vector OpenMP::partition(...)
+{ return std::vector(1); }
+
+OpenMP OpenMP::create_instance(...) { return OpenMP(); }
+
+
+#if !defined( KOKKOS_DISABLE_DEPRECATED )
+
 int OpenMP::concurrency() {
-  return thread_pool_size(0);
+  return Impl::g_openmp_hardware_max_threads;
 }
 
-const char* OpenMP::name() { return "OpenMP"; }
+void OpenMP::initialize( int thread_count , int, int )
+{
+  initialize(thread_count);
+}
+
+#endif
 
 } // namespace Kokkos
 
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
index 75b7f5da4a..37d2ac8318 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp
@@ -47,6 +47,10 @@
 #include 
 #if defined( KOKKOS_ENABLE_OPENMP )
 
+#if !defined(_OPENMP)
+#error "You enabled Kokkos OpenMP support without enabling OpenMP in the compiler!"
+#endif
+
 #include 
 
 #include 
@@ -54,6 +58,8 @@
 
 #include 
 
+#include 
+
 #include 
 #include 
 #include 
@@ -63,8 +69,14 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-namespace Kokkos {
-namespace Impl {
+namespace Kokkos { namespace Impl {
+
+class OpenMPExec;
+
+extern int g_openmp_hardware_max_threads;
+
+extern __thread int t_openmp_hardware_id;
+extern __thread OpenMPExec * t_openmp_instance;
 
 //----------------------------------------------------------------------------
 /** \brief  Data for OpenMP thread execution */
@@ -74,279 +86,279 @@ public:
 
   friend class Kokkos::OpenMP ;
 
-  enum { MAX_THREAD_COUNT = 4096 };
+  enum { MAX_THREAD_COUNT = 512 };
+
+  void clear_thread_data();
+
+  static void validate_partition( const int nthreads
+                                , int & num_partitions
+                                , int & partition_size
+                                );
 
 private:
+  OpenMPExec( int arg_pool_size )
+    : m_pool_size{ arg_pool_size }
+    , m_level{ omp_get_level() }
+    , m_pool()
+  {}
 
-  static int          m_pool_topo[ 4 ];
-  static int          m_map_rank[ MAX_THREAD_COUNT ];
+  ~OpenMPExec()
+  {
+    clear_thread_data();
+  }
 
-  static HostThreadTeamData * m_pool[ MAX_THREAD_COUNT ];
+  int m_pool_size;
+  int m_level;
 
-  static
-  void clear_thread_data();
+  HostThreadTeamData * m_pool[ MAX_THREAD_COUNT ];
 
 public:
 
-  // Topology of a cache coherent thread pool:
-  //   TOTAL = NUMA x GRAIN
-  //   pool_size( depth = 0 )
-  //   pool_size(0) = total number of threads
-  //   pool_size(1) = number of threads per NUMA
-  //   pool_size(2) = number of threads sharing finest grain memory hierarchy
+  static void verify_is_master( const char * const );
 
-  inline static
-  int pool_size( int depth = 0 ) { return m_pool_topo[ depth ]; }
-
-  static void finalize();
-
-  static void initialize( const unsigned team_count ,
-                          const unsigned threads_per_team ,
-                          const unsigned numa_count ,
-                          const unsigned cores_per_numa );
-
-  static void verify_is_process( const char * const );
-  static void verify_initialized( const char * const );
-
-
-  static
   void resize_thread_data( size_t pool_reduce_bytes
                          , size_t team_reduce_bytes
                          , size_t team_shared_bytes
                          , size_t thread_local_bytes );
 
-  inline static
-  HostThreadTeamData * get_thread_data() noexcept
-    { return m_pool[ m_map_rank[ omp_get_thread_num() ] ]; }
+  inline
+  HostThreadTeamData * get_thread_data() const noexcept
+  { return m_pool[ m_level == omp_get_level() ? 0 : omp_get_thread_num() ]; }
 
-  inline static
-  HostThreadTeamData * get_thread_data( int i ) noexcept
-    { return m_pool[i]; }
+  inline
+  HostThreadTeamData * get_thread_data( int i ) const noexcept
+  { return m_pool[i]; }
 };
 
-} // namespace Impl
-} // namespace Kokkos
-
-//----------------------------------------------------------------------------
-//----------------------------------------------------------------------------
-
-namespace Kokkos {
-namespace Impl {
-
-template< class ... Properties >
-class TeamPolicyInternal< Kokkos::OpenMP, Properties ... >: public PolicyTraits
-{
-public:
-
-  //! Tag this class as a kokkos execution policy
-  typedef TeamPolicyInternal      execution_policy ;
-
-  typedef PolicyTraits traits;
-
-  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
-    m_league_size = p.m_league_size;
-    m_team_size = p.m_team_size;
-    m_team_alloc = p.m_team_alloc;
-    m_team_iter = p.m_team_iter;
-    m_team_scratch_size[0] = p.m_team_scratch_size[0];
-    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
-    m_team_scratch_size[1] = p.m_team_scratch_size[1];
-    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
-    m_chunk_size = p.m_chunk_size;
-    return *this;
-  }
-
-  //----------------------------------------
-
-  template< class FunctorType >
-  inline static
-  int team_size_max( const FunctorType & ) {
-      int pool_size = traits::execution_space::thread_pool_size(1);
-      int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
-      return pool_size
-  inline static
-  int team_size_recommended( const FunctorType & )
-    { return traits::execution_space::thread_pool_size(2); }
-
-  template< class FunctorType >
-  inline static
-  int team_size_recommended( const FunctorType &, const int& )
-    { return traits::execution_space::thread_pool_size(2); }
-
-  //----------------------------------------
-
-private:
-
-  int m_league_size ;
-  int m_team_size ;
-  int m_team_alloc ;
-  int m_team_iter ;
-
-  size_t m_team_scratch_size[2];
-  size_t m_thread_scratch_size[2];
-
-  int m_chunk_size;
-
-  inline void init( const int league_size_request
-                  , const int team_size_request )
-    {
-      const int pool_size  = traits::execution_space::thread_pool_size(0);
-      const int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
-      const int team_max   = pool_size 0) {
-      if(!Impl::is_integral_power_of_two( m_chunk_size ))
-        Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
-    }
-
-    int new_chunk_size = 1;
-    while(new_chunk_size*100*concurrency < m_league_size)
-      new_chunk_size *= 2;
-    if(new_chunk_size < 128) {
-      new_chunk_size = 1;
-      while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
-        new_chunk_size*=2;
-    }
-    m_chunk_size = new_chunk_size;
-  }
-
-public:
-  typedef Impl::HostThreadTeamMember< Kokkos::OpenMP > member_type ;
-};
-} // namespace Impl
-
-} // namespace Kokkos
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
 
-inline
-bool OpenMP::in_parallel()
-{ return omp_in_parallel(); }
+inline OpenMP::OpenMP() noexcept
+{}
 
 inline
-int OpenMP::thread_pool_size( int depth )
+bool OpenMP::is_initialized() noexcept
+{ return Impl::t_openmp_instance != nullptr; }
+
+inline
+bool OpenMP::in_parallel( OpenMP const& ) noexcept
 {
-  return Impl::OpenMPExec::pool_size(depth);
+  //t_openmp_instance is only non-null on a master thread
+  return   !Impl::t_openmp_instance
+         || Impl::t_openmp_instance->m_level < omp_get_level()
+         ;
+}
+
+inline
+int OpenMP::thread_pool_size() noexcept
+{
+  return   OpenMP::in_parallel()
+         ? omp_get_num_threads()
+         : Impl::t_openmp_instance->m_pool_size
+         ;
 }
 
 KOKKOS_INLINE_FUNCTION
-int OpenMP::thread_pool_rank()
+int OpenMP::thread_pool_rank() noexcept
 {
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-  return Impl::OpenMPExec::m_map_rank[ omp_get_thread_num() ];
+  return Impl::t_openmp_instance ? 0 : omp_get_thread_num();
 #else
   return -1 ;
 #endif
 }
 
+inline
+void OpenMP::fence( OpenMP const& instance ) noexcept {}
+
+inline
+bool OpenMP::is_asynchronous( OpenMP const& instance ) noexcept
+{ return false; }
+
+template 
+void OpenMP::partition_master( F const& f
+                             , int num_partitions
+                             , int partition_size
+                             )
+{
+  if (omp_get_nested()) {
+    using Exec = Impl::OpenMPExec;
+
+    Exec * prev_instance = Impl::t_openmp_instance;
+
+    Exec::validate_partition( prev_instance->m_pool_size, num_partitions, partition_size );
+
+    OpenMP::memory_space space;
+
+    #pragma omp parallel num_threads(num_partitions)
+    {
+      void * const ptr = space.allocate( sizeof(Exec) );
+
+      Impl::t_openmp_instance = new (ptr) Exec( partition_size );
+
+      size_t pool_reduce_bytes  =   32 * partition_size ;
+      size_t team_reduce_bytes  =   32 * partition_size ;
+      size_t team_shared_bytes  = 1024 * partition_size ;
+      size_t thread_local_bytes = 1024 ;
+
+      Impl::t_openmp_instance->resize_thread_data( pool_reduce_bytes
+                                                 , team_reduce_bytes
+                                                 , team_shared_bytes
+                                                 , thread_local_bytes
+                                                 );
+
+      f( omp_get_thread_num(), omp_get_num_threads() );
+
+      Impl::t_openmp_instance->~Exec();
+      space.deallocate( Impl::t_openmp_instance, sizeof(Exec) );
+      Impl::t_openmp_instance = nullptr;
+    }
+
+    Impl::t_openmp_instance  = prev_instance;
+  }
+  else {
+    // nested openmp not enabled
+    f(0,1);
+  }
+}
+
+
+namespace Experimental {
+
+template<>
+class MasterLock
+{
+public:
+  void lock()     { omp_set_lock( &m_lock );   }
+  void unlock()   { omp_unset_lock( &m_lock ); }
+  bool try_lock() { return static_cast(omp_test_lock( &m_lock )); }
+
+  MasterLock()  { omp_init_lock( &m_lock ); }
+  ~MasterLock() { omp_destroy_lock( &m_lock ); }
+
+  MasterLock( MasterLock const& ) = delete;
+  MasterLock( MasterLock && )     = delete;
+  MasterLock & operator=( MasterLock const& ) = delete;
+  MasterLock & operator=( MasterLock && )     = delete;
+
+private:
+  omp_lock_t m_lock;
+
+};
+
+template<>
+class UniqueToken< OpenMP, UniqueTokenScope::Instance>
+{
+public:
+  using execution_space = OpenMP;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int size() const noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::OpenMP::thread_pool_size();
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int acquire() const  noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::OpenMP::thread_pool_rank();
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief release a value acquired by generate
+  KOKKOS_INLINE_FUNCTION
+  void release( int ) const noexcept {}
+};
+
+template<>
+class UniqueToken< OpenMP, UniqueTokenScope::Global>
+{
+public:
+  using execution_space = OpenMP;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int size() const noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::Impl::g_openmp_hardware_max_threads ;
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief acquire value such that 0 <= value < size()
+  KOKKOS_INLINE_FUNCTION
+  int acquire() const noexcept
+    {
+      #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+      return Kokkos::Impl::t_openmp_hardware_id ;
+      #else
+      return 0 ;
+      #endif
+    }
+
+  /// \brief release a value acquired by generate
+  KOKKOS_INLINE_FUNCTION
+  void release( int ) const noexcept {}
+};
+
+} // namespace Experimental
+
+
+#if !defined( KOKKOS_DISABLE_DEPRECATED )
+
+inline
+int OpenMP::thread_pool_size( int depth )
+{
+  return depth < 2
+         ? thread_pool_size()
+         : 1;
+}
+
+KOKKOS_INLINE_FUNCTION
+int OpenMP::hardware_thread_id() noexcept
+{
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+  return Impl::t_openmp_hardware_id;
+#else
+  return -1 ;
+#endif
+}
+
+inline
+int OpenMP::max_hardware_threads() noexcept
+{
+  return Impl::g_openmp_hardware_max_threads;
+}
+
+#endif // KOKKOS_DISABLE_DEPRECATED
+
 } // namespace Kokkos
 
 #endif
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
index c47e0fc654..b54abb0068 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp
@@ -52,6 +52,8 @@
 #include 
 #include 
 
+#include 
+
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
@@ -71,8 +73,9 @@ private:
   typedef typename Policy::WorkRange    WorkRange ;
   typedef typename Policy::member_type  Member ;
 
-  const FunctorType m_functor ;
-  const Policy      m_policy ;
+        OpenMPExec   * m_instance ;
+  const FunctorType    m_functor ;
+  const Policy         m_policy ;
 
   template< class TagType >
   inline static
@@ -110,16 +113,120 @@ private:
 public:
 
   inline void execute() const
+  {
+    enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
+         , Kokkos::Dynamic >::value
+         };
+
+    if ( OpenMP::in_parallel() ) {
+      exec_range< WorkTag >( m_functor
+                           , m_policy.begin()
+                           , m_policy.end() );
+    }
+    else {
+
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
+
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
+      {
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
+
+        data.set_work_partition( m_policy.end() - m_policy.begin()
+            , m_policy.chunk_size() );
+
+        if ( is_dynamic ) {
+          // Make sure work partition is set before stealing
+          if ( data.pool_rendezvous() ) data.pool_rendezvous_release();
+        }
+
+        std::pair range(0,0);
+
+        do {
+
+          range = is_dynamic ? data.get_work_stealing_chunk()
+            : data.get_work_partition();
+
+          ParallelFor::template
+            exec_range< WorkTag >( m_functor
+                , range.first  + m_policy.begin()
+                , range.second + m_policy.begin() );
+
+        } while ( is_dynamic && 0 <= range.first );
+      }
+    }
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , Policy arg_policy )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_policy(  arg_policy )
+    {}
+};
+
+
+// MDRangePolicy impl
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::Experimental::MDRangePolicy< Traits ... >
+                 , Kokkos::OpenMP
+                 >
+{
+private:
+
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy         Policy ;
+  typedef typename MDRangePolicy::work_tag                  WorkTag ;
+
+  typedef typename Policy::WorkRange    WorkRange ;
+  typedef typename Policy::member_type  Member ;
+
+  typedef typename Kokkos::Experimental::Impl::HostIterateTile< MDRangePolicy, FunctorType, typename MDRangePolicy::work_tag, void > iterate_type;
+
+        OpenMPExec   * m_instance ;
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;  // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy 
+            , const FunctorType & functor
+            , const Member ibeg , const Member iend )
     {
+      #ifdef KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION
+      #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP
+      #pragma ivdep
+      #endif
+      #endif
+      for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+        iterate_type( mdr_policy, functor )( iwork );
+      }
+    }
+
+public:
+
+  inline void execute() const
+  {
       enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
                                       , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
+    if ( OpenMP::in_parallel() ) {
+      ParallelFor::exec_range ( m_mdr_policy
+                              , m_functor
+                              , m_policy.begin()
+                              , m_policy.end() );
+    }
+    else {
 
-#pragma omp parallel
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
+
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         data.set_work_partition( m_policy.end() - m_policy.begin()
                                , m_policy.chunk_size() );
@@ -136,8 +243,8 @@ public:
           range = is_dynamic ? data.get_work_stealing_chunk()
                              : data.get_work_partition();
 
-          ParallelFor::template
-            exec_range< WorkTag >( m_functor
+          ParallelFor::exec_range( m_mdr_policy 
+                                 , m_functor
                                  , range.first  + m_policy.begin()
                                  , range.second + m_policy.begin() );
 
@@ -145,12 +252,15 @@ public:
       }
       // END #pragma omp parallel
     }
+  }
 
   inline
   ParallelFor( const FunctorType & arg_functor
-             , Policy arg_policy )
-    : m_functor( arg_functor )
-    , m_policy(  arg_policy )
+             , MDRangePolicy arg_policy )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
     {}
 };
 
@@ -191,10 +301,11 @@ private:
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
 
-  const FunctorType   m_functor ;
-  const Policy        m_policy ;
-  const ReducerType   m_reducer ;
-  const pointer_type  m_result_ptr ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
+  const ReducerType    m_reducer;
+  const pointer_type   m_result_ptr;
 
   template< class TagType >
   inline static
@@ -228,21 +339,21 @@ public:
       enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
                                       , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_reduce");
 
       const size_t pool_reduce_bytes =
         Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
 
-      OpenMPExec::resize_thread_data( pool_reduce_bytes
+      m_instance->resize_thread_data( pool_reduce_bytes
                                     , 0 // team_reduce_bytes
                                     , 0 // team_shared_bytes
                                     , 0 // thread_local_bytes
                                     );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         data.set_work_partition( m_policy.end() - m_policy.begin()
                                , m_policy.chunk_size() );
@@ -271,16 +382,15 @@ public:
 
         } while ( is_dynamic && 0 <= range.first );
       }
-// END #pragma omp parallel
 
       // Reduction:
 
-      const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
+      const pointer_type ptr = pointer_type( m_instance->get_thread_data(0)->pool_reduce_local() );
 
-      for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
+      for ( int i = 1 ; i < pool_size ; ++i ) {
         ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
                        , ptr
-                       , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
+                       , m_instance->get_thread_data(i)->pool_reduce_local() );
       }
 
       Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
@@ -303,7 +413,8 @@ public:
                            Kokkos::is_view< ViewType >::value &&
                            !Kokkos::is_reducer_type::value
                   ,void*>::type = NULL)
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( InvalidType() )
     , m_result_ptr(  arg_view.data() )
@@ -317,7 +428,8 @@ public:
   ParallelReduce( const FunctorType & arg_functor
                 , Policy       arg_policy
                 , const ReducerType& reducer )
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( reducer )
     , m_result_ptr(  reducer.view().data() )
@@ -329,6 +441,173 @@ public:
 
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::Experimental::MDRangePolicy< Traits ...>
+                    , ReducerType
+                    , Kokkos::OpenMP
+                    >
+{
+private:
+
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy         Policy ;
+
+  typedef typename MDRangePolicy::work_tag                  WorkTag ;
+  typedef typename Policy::WorkRange                        WorkRange ;
+  typedef typename Policy::member_type                      Member ;
+
+  typedef FunctorAnalysis< FunctorPatternInterface::REDUCE , Policy , FunctorType > Analysis ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+
+  typedef typename ReducerTypeFwd::value_type ValueType; 
+
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin<   ReducerTypeFwd, WorkTag > ValueJoin ;
+
+  typedef typename Analysis::pointer_type    pointer_type ;
+  typedef typename Analysis::reference_type  reference_type ;
+
+  using iterate_type = typename Kokkos::Experimental::Impl::HostIterateTile< MDRangePolicy
+                                                                           , FunctorType
+                                                                           , WorkTag
+                                                                           , ValueType
+                                                                           >;
+
+        OpenMPExec   * m_instance ;
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;     // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy
+            , const FunctorType & functor
+            , const Member ibeg , const Member iend
+            , reference_type update )
+    {
+      for ( Member iwork = ibeg ; iwork < iend ; ++iwork ) {
+        iterate_type( mdr_policy, functor, update )( iwork );
+      }
+    }
+
+public:
+
+  inline void execute() const
+    {
+      enum { is_dynamic = std::is_same< typename Policy::schedule_type::type
+                                      , Kokkos::Dynamic >::value };
+
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_reduce");
+
+      const size_t pool_reduce_bytes =
+        Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
+
+      m_instance->resize_thread_data( pool_reduce_bytes
+                                    , 0 // team_reduce_bytes
+                                    , 0 // team_shared_bytes
+                                    , 0 // thread_local_bytes
+                                    );
+
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
+      {
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
+
+        data.set_work_partition( m_policy.end() - m_policy.begin()
+                               , m_policy.chunk_size() );
+
+        if ( is_dynamic ) {
+          // Make sure work partition is set before stealing
+          if ( data.pool_rendezvous() ) data.pool_rendezvous_release();
+        }
+
+        reference_type update =
+          ValueInit::init( ReducerConditional::select(m_functor , m_reducer)
+                         , data.pool_reduce_local() );
+
+        std::pair range(0,0);
+
+        do {
+
+          range = is_dynamic ? data.get_work_stealing_chunk()
+                             : data.get_work_partition();
+
+          ParallelReduce::exec_range ( m_mdr_policy, m_functor
+                                     , range.first  + m_policy.begin()
+                                     , range.second + m_policy.begin()
+                                     , update );
+
+        } while ( is_dynamic && 0 <= range.first );
+      }
+// END #pragma omp parallel
+
+      // Reduction:
+
+      const pointer_type ptr = pointer_type( m_instance->get_thread_data(0)->pool_reduce_local() );
+
+      for ( int i = 1 ; i < pool_size ; ++i ) {
+        ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
+                       , ptr
+                       , m_instance->get_thread_data(i)->pool_reduce_local() );
+      }
+
+      Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
+
+      if ( m_result_ptr ) {
+        const int n = Analysis::value_count( ReducerConditional::select(m_functor , m_reducer) );
+
+        for ( int j = 0 ; j < n ; ++j ) { m_result_ptr[j] = ptr[j] ; }
+      }
+    }
+
+  //----------------------------------------
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ViewType    & arg_view
+                , typename std::enable_if<
+                           Kokkos::is_view< ViewType >::value &&
+                           !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( InvalidType() )
+    , m_result_ptr(  arg_view.data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ReducerType& reducer )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( reducer )
+    , m_result_ptr(  reducer.view().data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+
+};
+
 } // namespace Impl
 } // namespace Kokkos
 
@@ -361,8 +640,9 @@ private:
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
 
-  const FunctorType   m_functor ;
-  const Policy        m_policy ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
 
   template< class TagType >
   inline static
@@ -394,23 +674,23 @@ public:
   inline
   void execute() const
     {
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_scan");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_scan");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_scan");
 
       const int    value_count       = Analysis::value_count( m_functor );
       const size_t pool_reduce_bytes = 2 * Analysis::value_size( m_functor );
 
-      OpenMPExec::resize_thread_data( pool_reduce_bytes
+      m_instance->resize_thread_data( pool_reduce_bytes
                                     , 0 // team_reduce_bytes
                                     , 0 // team_shared_bytes
                                     , 0 // thread_local_bytes
                                     );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
-        const WorkRange range( m_policy, data.pool_rank(), data.pool_size() );
+        const WorkRange range( m_policy, omp_get_thread_num(), omp_get_num_threads() );
 
         reference_type update_sum =
           ValueInit::init( m_functor , data.pool_reduce_local() );
@@ -422,7 +702,7 @@ public:
 
           pointer_type ptr_prev = 0 ;
 
-          const int n = data.pool_size();
+          const int n = omp_get_num_threads();
 
           for ( int i = 0 ; i < n ; ++i ) {
 
@@ -452,7 +732,6 @@ public:
         ParallelScan::template exec_range< WorkTag >
           ( m_functor , range.begin() , range.end() , update_base , true );
       }
-/* END #pragma omp parallel */
 
     }
 
@@ -461,7 +740,8 @@ public:
   inline
   ParallelScan( const FunctorType & arg_functor
               , const Policy      & arg_policy )
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
   {}
 
@@ -492,9 +772,10 @@ private:
   typedef typename Policy::schedule_type::type  SchedTag ;
   typedef typename Policy::member_type          Member ;
 
-  const FunctorType  m_functor ;
-  const Policy       m_policy ;
-  const int          m_shmem_size ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
+  const int            m_shmem_size;
 
   template< class TagType >
   inline static
@@ -548,22 +829,22 @@ public:
     {
       enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_for");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_for");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for");
 
       const size_t pool_reduce_size = 0 ; // Never shrinks
       const size_t team_reduce_size = TEAM_REDUCE_SIZE * m_policy.team_size();
       const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
       const size_t thread_local_size = 0 ; // Never shrinks
 
-      OpenMPExec::resize_thread_data( pool_reduce_size
+      m_instance->resize_thread_data( pool_reduce_size
                                     , team_reduce_size
                                     , team_shared_size
                                     , thread_local_size );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         const int active = data.organize_team( m_policy.team_size() );
 
@@ -598,14 +879,14 @@ public:
 
         data.disband_team();
       }
-// END #pragma omp parallel
     }
 
 
   inline
   ParallelFor( const FunctorType & arg_functor ,
                const Policy      & arg_policy )
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_shmem_size( arg_policy.scratch_size(0) +
                     arg_policy.scratch_size(1) +
@@ -646,11 +927,12 @@ private:
   typedef typename Analysis::pointer_type    pointer_type ;
   typedef typename Analysis::reference_type  reference_type ;
 
-  const FunctorType  m_functor ;
-  const Policy       m_policy ;
-  const ReducerType  m_reducer ;
-  const pointer_type m_result_ptr ;
-  const int          m_shmem_size ;
+        OpenMPExec   * m_instance;
+  const FunctorType    m_functor;
+  const Policy         m_policy;
+  const ReducerType    m_reducer;
+  const pointer_type   m_result_ptr;
+  const int            m_shmem_size;
 
   template< class TagType >
   inline static
@@ -706,8 +988,7 @@ public:
     {
       enum { is_dynamic = std::is_same< SchedTag , Kokkos::Dynamic >::value };
 
-      OpenMPExec::verify_is_process("Kokkos::OpenMP parallel_reduce");
-      OpenMPExec::verify_initialized("Kokkos::OpenMP parallel_reduce");
+      OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_reduce");
 
       const size_t pool_reduce_size =
         Analysis::value_size( ReducerConditional::select(m_functor, m_reducer));
@@ -716,14 +997,15 @@ public:
       const size_t team_shared_size = m_shmem_size + m_policy.scratch_size(1);
       const size_t thread_local_size = 0 ; // Never shrinks
 
-      OpenMPExec::resize_thread_data( pool_reduce_size
+      m_instance->resize_thread_data( pool_reduce_size
                                     , team_reduce_size
                                     , team_shared_size
                                     , thread_local_size );
 
-#pragma omp parallel
+      const int pool_size = OpenMP::thread_pool_size();
+      #pragma omp parallel num_threads(pool_size)
       {
-        HostThreadTeamData & data = *OpenMPExec::get_thread_data();
+        HostThreadTeamData & data = *(m_instance->get_thread_data());
 
         const int active = data.organize_team( m_policy.team_size() );
 
@@ -763,17 +1045,26 @@ public:
         }
 
         data.disband_team();
+
+        //  This thread has updated 'pool_reduce_local()' with its
+        //  contributions to the reduction.  The parallel region is
+        //  about to terminate and the master thread will load and
+        //  reduce each 'pool_reduce_local()' contribution.
+        //  Must 'memory_fence()' to guarantee that storing the update to
+        //  'pool_reduce_local()' will complete before this thread
+        //  exits the parallel region.
+
+        memory_fence();
       }
-// END #pragma omp parallel
 
       // Reduction:
 
-      const pointer_type ptr = pointer_type( OpenMPExec::get_thread_data(0)->pool_reduce_local() );
+      const pointer_type ptr = pointer_type( m_instance->get_thread_data(0)->pool_reduce_local() );
 
-      for ( int i = 1 ; i < OpenMPExec::pool_size() ; ++i ) {
+      for ( int i = 1 ; i < pool_size ; ++i ) {
         ValueJoin::join( ReducerConditional::select(m_functor , m_reducer)
                        , ptr
-                       , OpenMPExec::get_thread_data(i)->pool_reduce_local() );
+                       , m_instance->get_thread_data(i)->pool_reduce_local() );
       }
 
       Kokkos::Impl::FunctorFinal<  ReducerTypeFwd , WorkTag >::final( ReducerConditional::select(m_functor , m_reducer) , ptr );
@@ -796,7 +1087,8 @@ public:
                     Kokkos::is_view< ViewType >::value &&
                     !Kokkos::is_reducer_type::value
                     ,void*>::type = NULL)
-    : m_functor( arg_functor )
+    : m_instance( t_openmp_instance )
+    , m_functor( arg_functor )
     , m_policy(  arg_policy )
     , m_reducer( InvalidType() )
     , m_result_ptr( arg_result.ptr_on_device() )
@@ -810,7 +1102,8 @@ public:
   ParallelReduce( const FunctorType & arg_functor
     , Policy       arg_policy
     , const ReducerType& reducer )
-  : m_functor( arg_functor )
+  : m_instance( t_openmp_instance )
+  , m_functor( arg_functor )
   , m_policy(  arg_policy )
   , m_reducer( reducer )
   , m_result_ptr(  reducer.view().data() )
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
index d4ade211f8..77363876b0 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp
@@ -105,7 +105,7 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::execute
 {
   using execution_space = Kokkos::OpenMP ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
   static task_root_type * const end =
@@ -115,23 +115,19 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::execute
   HostThreadTeamData & team_data_single =
     HostThreadTeamDataSingleton::singleton();
 
-  const int team_size = Impl::OpenMPExec::pool_size(2); // Threads per core
-  // const int team_size = Impl::OpenMPExec::pool_size(1); // Threads per NUMA
+  Impl::OpenMPExec * instance = t_openmp_instance;
+  const int pool_size = OpenMP::thread_pool_size();
 
-#if 0
-fprintf(stdout,"TaskQueue execute %d\n", team_size );
-fflush(stdout);
-#endif
+  const int team_size = 1;  // Threads per core
+  instance->resize_thread_data( 0 /* global reduce buffer */
+                              , 512 * team_size /* team reduce buffer */
+                              , 0 /* team shared buffer */
+                              , 0 /* thread local buffer */
+                              );
 
-  OpenMPExec::resize_thread_data( 0 /* global reduce buffer */
-                                , 512 * team_size /* team reduce buffer */
-                                , 0 /* team shared buffer */
-                                , 0 /* thread local buffer */
-                                );
-
-#pragma omp parallel
+  #pragma omp parallel num_threads(pool_size)
   {
-    Impl::HostThreadTeamData & self = *Impl::OpenMPExec::get_thread_data();
+    Impl::HostThreadTeamData & self = *(instance->get_thread_data());
 
     // Organizing threads into a team performs a barrier across the
     // entire pool to insure proper initialization of the team
@@ -142,18 +138,6 @@ fflush(stdout);
       Member single_exec( team_data_single );
       Member team_exec( self );
 
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) team(%d of %d) league(%d of %d) running\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , team_exec.team_rank()
-       , team_exec.team_size()
-       , team_exec.league_rank()
-       , team_exec.league_size()
-       );
-fflush(stdout);
-#endif
-
       // Loop until all queues are empty and no tasks in flight
 
       task_root_type * task = 0 ;
@@ -197,15 +181,6 @@ fflush(stdout);
 
               // if a single thread task then execute now
 
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) executing single task 0x%lx\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , int64_t(task)
-       );
-fflush(stdout);
-#endif
-
               (*task->m_apply)( task , & single_exec );
 
               leader_loop = true ;
@@ -220,57 +195,14 @@ fflush(stdout);
 
         if ( 0 != task ) { // Thread Team Task
 
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) team((%d of %d) league(%d of %d) executing team task 0x%lx\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , team_exec.team_rank()
-       , team_exec.team_size()
-       , team_exec.league_rank()
-       , team_exec.league_size()
-       , int64_t(task)
-       );
-fflush(stdout);
-#endif
-
           (*task->m_apply)( task , & team_exec );
 
           // The m_apply function performs a barrier
         }
       } while( 0 != task );
-
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) team(%d of %d) league(%d of %d) ending\n"
-       , self.pool_rank()
-       , self.pool_size()
-       , team_exec.team_rank()
-       , team_exec.team_size()
-       , team_exec.league_rank()
-       , team_exec.league_size()
-       );
-fflush(stdout);
-#endif
-
     }
-
     self.disband_team();
-
-#if 0
-fprintf(stdout,"TaskQueue pool(%d of %d) disbanded\n"
-       , self.pool_rank()
-       , self.pool_size()
-       );
-fflush(stdout);
-#endif
-
   }
-// END #pragma omp parallel
-
-#if 0
-fprintf(stdout,"TaskQueue execute %d end\n", team_size );
-fflush(stdout);
-#endif
-
 }
 
 void TaskQueueSpecialization< Kokkos::OpenMP >::
@@ -279,10 +211,10 @@ void TaskQueueSpecialization< Kokkos::OpenMP >::
 {
   using execution_space = Kokkos::OpenMP ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
-  if ( 1 == omp_get_num_threads() ) {
+  if ( 1 == OpenMP::thread_pool_size() ) {
 
     task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
 
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
index 82fbef255b..dfa1635e08 100644
--- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp
@@ -45,7 +45,7 @@
 #define KOKKOS_IMPL_OPENMP_TASK_HPP
 
 #include 
-#if defined( KOKKOS_ENABLE_TASKDAG )
+#if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG )
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -60,7 +60,7 @@ public:
 
   using execution_space = Kokkos::OpenMP ;
   using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
-  using task_base_type  = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+  using task_base_type  = Kokkos::Impl::TaskBase< void , void , void > ;
   using member_type     = Kokkos::Impl::HostThreadTeamMember< execution_space > ;
 
   // Must specify memory space
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
new file mode 100644
index 0000000000..743e6b6e62
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp
@@ -0,0 +1,245 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMP_TEAM_HPP
+#define KOKKOS_OPENMP_TEAM_HPP
+
+#include 
+#if defined( KOKKOS_ENABLE_OPENMP )
+
+#include 
+
+namespace Kokkos { namespace Impl {
+
+template< class ... Properties >
+class TeamPolicyInternal< Kokkos::OpenMP, Properties ... >: public PolicyTraits
+{
+public:
+
+  //! Tag this class as a kokkos execution policy
+  typedef TeamPolicyInternal      execution_policy ;
+
+  typedef PolicyTraits traits;
+
+  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_team_alloc = p.m_team_alloc;
+    m_team_iter = p.m_team_iter;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+    return *this;
+  }
+
+  //----------------------------------------
+
+  template< class FunctorType >
+  inline static
+  int team_size_max( const FunctorType & ) {
+      int pool_size = traits::execution_space::thread_pool_size(1);
+      int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
+      return pool_size
+  inline static
+  int team_size_recommended( const FunctorType & )
+    { return traits::execution_space::thread_pool_size(2); }
+
+  template< class FunctorType >
+  inline static
+  int team_size_recommended( const FunctorType &, const int& )
+    { return traits::execution_space::thread_pool_size(2); }
+
+  //----------------------------------------
+
+private:
+
+  int m_league_size ;
+  int m_team_size ;
+  int m_team_alloc ;
+  int m_team_iter ;
+
+  size_t m_team_scratch_size[2];
+  size_t m_thread_scratch_size[2];
+
+  int m_chunk_size;
+
+  inline void init( const int league_size_request
+                  , const int team_size_request )
+    {
+      const int pool_size  = traits::execution_space::thread_pool_size(0);
+      const int max_host_team_size =  Impl::HostThreadTeamData::max_team_members;
+      const int team_max   = pool_size 0) {
+      if(!Impl::is_integral_power_of_two( m_chunk_size ))
+        Kokkos::abort("TeamPolicy blocking granularity must be power of two" );
+    }
+
+    int new_chunk_size = 1;
+    while(new_chunk_size*100*concurrency < m_league_size)
+      new_chunk_size *= 2;
+    if(new_chunk_size < 128) {
+      new_chunk_size = 1;
+      while( (new_chunk_size*40*concurrency < m_league_size ) && (new_chunk_size<128) )
+        new_chunk_size*=2;
+    }
+    m_chunk_size = new_chunk_size;
+  }
+
+public:
+  typedef Impl::HostThreadTeamMember< Kokkos::OpenMP > member_type ;
+};
+
+}} // namespace Kokkos::Impl
+
+#endif
+#endif /* KOKKOS_OPENMP_TEAM_HPP */
+
+
diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..289ad15451
--- /dev/null
+++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp
@@ -0,0 +1,107 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_OPENMP_WORKGRAPHPOLICY_HPP
+#define KOKKOS_OPENMP_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::Experimental::WorkGraphPolicy< Traits ... > ,
+                   Kokkos::OpenMP
+                 >
+  : public Kokkos::Impl::Experimental::
+           WorkGraphExec< FunctorType,
+                          Kokkos::OpenMP,
+                          Traits ...
+                        >
+{
+private:
+
+  typedef Kokkos::Experimental::WorkGraphPolicy< Traits ... > Policy ;
+  typedef Kokkos::Impl::Experimental::
+          WorkGraphExec Base ;
+
+  template< class TagType >
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    Base::m_functor( i );
+  }
+
+  template< class TagType >
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    const TagType t{} ;
+    Base::m_functor( t , i );
+  }
+
+public:
+
+  inline
+  void execute()
+  {
+    const int pool_size = OpenMP::thread_pool_size();
+
+    #pragma omp parallel num_threads(pool_size)
+    {
+      for (std::int32_t i; (-1 != (i = Base::before_work())); ) {
+        exec_one< typename Policy::work_tag >( i );
+        Base::after_work(i);
+      }
+    }
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : Base( arg_functor, arg_policy )
+  {
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_OPENMP_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
index bec7844ed6..258a9d2ff7 100644
--- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
+++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -45,7 +45,7 @@
 #define KOKKOS_OPENMPTARGETEXEC_HPP
 
 #include 
-#include 
+#include 
 
 #include 
 #include 
@@ -59,10 +59,10 @@ namespace Impl {
 
 
 class OpenMPTargetExec {
-public: 
+public:
   enum { MAX_ACTIVE_THREADS = 256*8*56*4 };
   enum { MAX_ACTIVE_TEAMS = MAX_ACTIVE_THREADS/32 };
-  
+
 private:
   static void* scratch_ptr;
 
@@ -70,7 +70,7 @@ public:
   static void verify_is_process( const char * const );
   static void verify_initialized( const char * const );
 
-  static void* get_scratch_ptr();  
+  static void* get_scratch_ptr();
   static void clear_scratch();
   static void resize_scratch( int64_t reduce_bytes , int64_t team_reduce_bytes, int64_t team_shared_bytes, int64_t thread_local_bytes );
 
@@ -159,7 +159,7 @@ public:
 
   KOKKOS_INLINE_FUNCTION void team_barrier() const
     {
-      #pragma omp barrier  
+      #pragma omp barrier
     }
 
   template
@@ -191,13 +191,13 @@ public:
 
       typedef ValueType value_type;
       const JoinLambdaAdapter op(op_in);
-      
+
       // Make sure there is enough scratch space:
       typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE
                            , value_type , void >::type type ;
 
       const int n_values = TEAM_REDUCE_SIZE/sizeof(value_type);
-      type * team_scratch = (type*) ((char*)m_glb_scratch + TEAM_REDUCE_SIZE*omp_get_team_num()); 
+      type * team_scratch = (type*) ((char*)m_glb_scratch + TEAM_REDUCE_SIZE*omp_get_team_num());
       for(int i = m_team_rank; i < n_values; i+= m_team_size) {
         team_scratch[i] = value_type();
       }
@@ -209,7 +209,7 @@ public:
           team_scratch[m_team_rank%n_values]+=value;
         #pragma omp barrier
       }
-      
+
       for(int d = 1; d
 #if defined( KOKKOS_ENABLE_QTHREADS )
 
-#include 
+#include 
 
 //----------------------------------------------------------------------------
 
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
index 4c805310cc..35b2163ae5 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp
@@ -45,14 +45,14 @@
 #include 
 #if defined( KOKKOS_ENABLE_THREADS )
 
-#include 
-
 #include 
 #include 
 #include 
 #include 
 #include 
+
 #include 
+
 #include 
 #include 
 #include 
@@ -80,9 +80,7 @@ const void * volatile s_current_function_arg = 0 ;
 
 struct Sentinel {
   Sentinel()
-  {
-    HostSpace::register_in_parallel( ThreadsExec::in_parallel );
-  }
+  {}
 
   ~Sentinel()
   {
@@ -122,6 +120,8 @@ void execute_function_noop( ThreadsExec & , const void * ) {}
 
 void ThreadsExec::driver(void)
 {
+  SharedAllocationRecord< void, void >::tracking_enable();
+
   ThreadsExec this_thread ;
 
   while ( ThreadsExec::Active == this_thread.m_pool_state ) {
@@ -726,6 +726,8 @@ void ThreadsExec::initialize( unsigned thread_count ,
   // Init the array for used for arbitrarily sized atomics
   Impl::init_lock_array_host_space();
 
+  Impl::SharedAllocationRecord< void, void >::tracking_enable();
+
   #if defined(KOKKOS_ENABLE_PROFILING)
     Kokkos::Profiling::initialize();
   #endif
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
index 74de3a2596..7557bad7d9 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp
@@ -50,11 +50,12 @@
 #include 
 
 #include 
-#include 
+#include 
 #include 
 
 #include 
 
+#include 
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
@@ -275,6 +276,17 @@ public:
       if ( ! rev_rank ) {
         Final::final( f , reduce_memory() );
       }
+
+      //  This thread has updated 'reduce_memory()' and upon returning
+      //  from this function will set 'm_pool_state' to inactive.
+      //  If this is a non-root thread then setting 'm_pool_state'
+      //  to inactive triggers another thread to exit a spinwait
+      //  and read the 'reduce_memory'.
+      //  Must 'memory_fence()' to guarantee that storing the update to
+      //  'reduce_memory()' will complete before storing the the update to
+      //  'm_pool_state'.
+
+      memory_fence();
     }
 
   inline
@@ -627,6 +639,62 @@ inline void Threads::fence()
 
 } /* namespace Kokkos */
 
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos { namespace Experimental {
+
+template<>
+class UniqueToken< Threads, UniqueTokenScope::Instance>
+{
+public:
+  using execution_space = Threads;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return Threads::thread_pool_size(); }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return Threads::thread_pool_rank(); }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+template<>
+class UniqueToken< Threads, UniqueTokenScope::Global>
+{
+public:
+  using execution_space = Threads;
+  using size_type       = int;
+
+  /// \brief create object size for concurrency on the given instance
+  ///
+  /// This object should not be shared between instances
+  UniqueToken( execution_space const& = execution_space() ) noexcept {}
+
+  /// \brief upper bound for acquired values, i.e. 0 <= value < size()
+  inline
+  int size() const noexcept { return Threads::thread_pool_size(); }
+
+  /// \brief acquire value such that 0 <= value < size()
+  inline
+  int acquire() const  noexcept { return Threads::thread_pool_rank(); }
+
+  /// \brief release a value acquired by generate
+  inline
+  void release( int ) const noexcept {}
+};
+
+}} // namespace Kokkos::Experimental
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 #endif
diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
index c12019413b..6060bf191f 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp
@@ -50,7 +50,7 @@
 #include 
 
 #include 
-#include 
+#include 
 #include 
 #include 
 
@@ -482,6 +482,8 @@ public:
   void next_static()
     {
       if ( m_league_rank < m_league_end ) {
+        // Make sure all stores are complete before entering the barrier
+        memory_fence();
         team_barrier();
         set_team_shared();
       }
@@ -518,6 +520,8 @@ public:
       return;
 
     if ( m_league_rank < m_league_chunk_end ) {
+      // Make sure all stores are complete before entering the barrier
+      memory_fence();
       team_barrier();
       set_team_shared();
     }
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
index 0ee0cd3280..18ac7d26ad 100644
--- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp
@@ -55,6 +55,8 @@
 #include 
 #include 
 
+#include 
+
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
@@ -174,6 +176,108 @@ public:
     {}
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::Experimental::MDRangePolicy< Traits ... >
+                 , Kokkos::Threads
+                 >
+{
+private:
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy         Policy ;
+
+  typedef typename MDRangePolicy::work_tag                  WorkTag ;
+
+  typedef typename Policy::WorkRange   WorkRange ;
+  typedef typename Policy::member_type Member ;
+
+  typedef typename Kokkos::Experimental::Impl::HostIterateTile< MDRangePolicy, FunctorType, typename MDRangePolicy::work_tag, void > iterate_type;
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;  // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy 
+            , const FunctorType & functor
+            , const Member ibeg , const Member iend )
+    {
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
+          defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
+      #pragma ivdep
+      #endif
+      for ( Member i = ibeg ; i < iend ; ++i ) {
+        iterate_type( mdr_policy, functor )( i );
+      }
+    }
+
+  static void exec( ThreadsExec & exec , const void * arg )
+  {
+    exec_schedule(exec,arg);
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+  exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() );
+
+    ParallelFor::exec_range
+      ( self.m_mdr_policy, self.m_functor , range.begin() , range.end() );
+
+    exec.fan_in();
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+  exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelFor & self = * ((const ParallelFor *) arg );
+
+    WorkRange range( self.m_policy , exec.pool_rank() , exec.pool_size() );
+
+    exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size());
+    exec.reset_steal_target();
+    exec.barrier();
+
+    long work_index = exec.get_work_index();
+
+    while(work_index != -1) {
+      const Member begin = static_cast(work_index) * self.m_policy.chunk_size();
+      const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
+
+      ParallelFor::exec_range
+        ( self.m_mdr_policy, self.m_functor , begin , end );
+      work_index = exec.get_work_index();
+    }
+
+    exec.fan_in();
+  }
+
+public:
+
+  inline
+  void execute() const
+    {
+      ThreadsExec::start( & ParallelFor::exec , this );
+      ThreadsExec::fence();
+    }
+
+  ParallelFor( const FunctorType & arg_functor
+             , const MDRangePolicy      & arg_policy )
+    : m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    {}
+};
+
 //----------------------------------------------------------------------------
 /* ParallelFor Kokkos::Threads with TeamPolicy */
 
@@ -440,6 +544,169 @@ public:
 
 };
 
+
+// MDRangePolicy impl
+template< class FunctorType , class ReducerType, class ... Traits >
+class ParallelReduce< FunctorType
+                    , Kokkos::Experimental::MDRangePolicy< Traits ... >
+                    , ReducerType
+                    , Kokkos::Threads
+                    >
+{
+private:
+
+  typedef Kokkos::Experimental::MDRangePolicy< Traits ... > MDRangePolicy ;
+  typedef typename MDRangePolicy::impl_range_policy Policy ;
+
+  typedef typename MDRangePolicy::work_tag    WorkTag ;
+  typedef typename Policy::WorkRange   WorkRange ;
+  typedef typename Policy::member_type Member ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, FunctorType, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+
+  typedef typename ReducerTypeFwd::value_type ValueType; 
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd, WorkTag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit<   ReducerTypeFwd, WorkTag > ValueInit ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+
+  using iterate_type = typename Kokkos::Experimental::Impl::HostIterateTile< MDRangePolicy
+                                                                           , FunctorType
+                                                                           , WorkTag
+                                                                           , ValueType
+                                                                           >;
+
+  const FunctorType   m_functor ;
+  const MDRangePolicy m_mdr_policy ;
+  const Policy        m_policy ;  // construct as RangePolicy( 0, num_tiles ).set_chunk_size(1) in ctor
+  const ReducerType   m_reducer ;
+  const pointer_type  m_result_ptr ;
+
+  inline static
+  void
+  exec_range( const MDRangePolicy & mdr_policy
+            , const FunctorType & functor
+            , const Member & ibeg , const Member & iend
+            , reference_type update )
+    {
+      #if defined( KOKKOS_ENABLE_AGGRESSIVE_VECTORIZATION ) && \
+          defined( KOKKOS_ENABLE_PRAGMA_IVDEP )
+      #pragma ivdep
+      #endif
+      for ( Member i = ibeg ; i < iend ; ++i ) {
+        iterate_type( mdr_policy, functor, update )( i );
+      }
+    }
+
+  static void
+  exec( ThreadsExec & exec , const void * arg ) {
+    exec_schedule(exec, arg);
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+  exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+    const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
+
+    ParallelReduce::exec_range
+      ( self.m_mdr_policy, self.m_functor , range.begin() , range.end()
+      , ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() ) );
+
+    exec.template fan_in_reduce< ReducerTypeFwd , WorkTag >( ReducerConditional::select(self.m_functor , self.m_reducer) );
+  }
+
+  template
+  static
+  typename std::enable_if< std::is_same::value >::type
+    exec_schedule( ThreadsExec & exec , const void * arg )
+  {
+    const ParallelReduce & self = * ((const ParallelReduce *) arg );
+    const WorkRange range( self.m_policy, exec.pool_rank(), exec.pool_size() );
+
+    exec.set_work_range(range.begin(),range.end(),self.m_policy.chunk_size());
+    exec.reset_steal_target();
+    exec.barrier();
+
+    long work_index = exec.get_work_index();
+    reference_type update = ValueInit::init( ReducerConditional::select(self.m_functor , self.m_reducer) , exec.reduce_memory() );
+    while(work_index != -1) {
+      const Member begin = static_cast(work_index) * self.m_policy.chunk_size();
+      const Member end = begin + self.m_policy.chunk_size() < self.m_policy.end()?begin+self.m_policy.chunk_size():self.m_policy.end();
+      ParallelReduce::exec_range
+        ( self.m_mdr_policy, self.m_functor , begin , end
+        , update );
+      work_index = exec.get_work_index();
+    }
+
+    exec.template fan_in_reduce< ReducerTypeFwd , WorkTag >( ReducerConditional::select(self.m_functor , self.m_reducer) );
+  }
+
+public:
+
+  inline
+  void execute() const
+    {
+      ThreadsExec::resize_scratch( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) , 0 );
+
+      ThreadsExec::start( & ParallelReduce::exec , this );
+
+      ThreadsExec::fence();
+
+      if ( m_result_ptr ) {
+
+        const pointer_type data =
+          (pointer_type) ThreadsExec::root_reduce_scratch();
+
+        const unsigned n = ValueTraits::value_count( ReducerConditional::select(m_functor , m_reducer) );
+        for ( unsigned i = 0 ; i < n ; ++i ) { m_result_ptr[i] = data[i]; }
+      }
+    }
+
+  template< class HostViewType >
+  ParallelReduce( const FunctorType  & arg_functor ,
+                  const MDRangePolicy       & arg_policy ,
+                  const HostViewType & arg_result_view ,
+                  typename std::enable_if<
+                               Kokkos::is_view< HostViewType >::value &&
+                              !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    : m_functor( arg_functor )
+    , m_mdr_policy( arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( InvalidType() )
+    , m_result_ptr( arg_result_view.ptr_on_device() )
+    {
+      static_assert( Kokkos::is_view< HostViewType >::value
+        , "Kokkos::Threads reduce result must be a View" );
+
+      static_assert( std::is_same< typename HostViewType::memory_space , HostSpace >::value
+        , "Kokkos::Threads reduce result must be a View in HostSpace" );
+    }
+
+  inline
+  ParallelReduce( const FunctorType & arg_functor
+                , MDRangePolicy       arg_policy
+                , const ReducerType& reducer )
+    : m_functor( arg_functor )
+    , m_mdr_policy(  arg_policy )
+    , m_policy( Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1) )
+    , m_reducer( reducer )
+    , m_result_ptr(  reducer.view().data() )
+    {
+      /*static_assert( std::is_same< typename ViewType::memory_space
+                                      , Kokkos::HostSpace >::value
+        , "Reduction result on Kokkos::OpenMP must be a Kokkos::View in HostSpace" );*/
+    }
+
+};
+
+
 //----------------------------------------------------------------------------
 /* ParallelReduce with Kokkos::Threads and TeamPolicy */
 
diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..be904a1670
--- /dev/null
+++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_WorkGraphPolicy.hpp
@@ -0,0 +1,115 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_THREADS_WORKGRAPHPOLICY_HPP
+#define KOKKOS_THREADS_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::Experimental::WorkGraphPolicy< Traits ... > ,
+                   Kokkos::Threads
+                 >
+  : public Kokkos::Impl::Experimental::
+           WorkGraphExec< FunctorType,
+                          Kokkos::Threads,
+                          Traits ...
+                        >
+{
+private:
+
+  typedef Kokkos::Experimental::WorkGraphPolicy< Traits ... > Policy ;
+  typedef Kokkos::Impl::Experimental::
+          WorkGraphExec Base ;
+  typedef ParallelFor,
+                      Kokkos::Threads> Self ;
+
+  template< class TagType >
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    Base::m_functor( i );
+  }
+
+  template< class TagType >
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    const TagType t{} ;
+    Base::m_functor( t , i );
+  }
+
+  inline void exec_one_thread() const {
+    for (std::int32_t i; (-1 != (i = Base::before_work())); ) {
+      exec_one< typename Policy::work_tag >( i );
+      Base::after_work(i);
+    }
+  }
+
+  static inline void thread_main( ThreadsExec&, const void* arg ) {
+    const Self& self = *(static_cast(arg));
+    self.exec_one_thread();
+  }
+
+public:
+
+  inline
+  void execute()
+  {
+    ThreadsExec::start( & Self::thread_main, this );
+    ThreadsExec::fence();
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : Base( arg_functor, arg_policy )
+  {
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_THREADS_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
index 77a1e8754d..0171b209e5 100644
--- a/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
+++ b/lib/kokkos/core/src/impl/KokkosExp_Host_IterateTile.hpp
@@ -141,7 +141,6 @@ namespace Kokkos { namespace Experimental { namespace Impl {
 #define LOOP_ARGS_8 LOOP_ARGS_7, i7 + m_offset[7]
 
 
-
 // New Loop Macros...
 // parallel_for, non-tagged
 #define APPLY( func, ... ) \
@@ -1010,8 +1009,6 @@ namespace Kokkos { namespace Experimental { namespace Impl {
 // end tagged macros
 
 
-
-
 // Structs for calling loops
 template < int Rank, bool IsLeft, typename IType, typename Tagged, typename Enable = void >
 struct Tile_Loop_Type;
@@ -1279,6 +1276,19 @@ struct Tile_Loop_Type<8, IsLeft, IType, Tagged, typename std::enable_if< !std::i
 template 
 using is_void = std::is_same< T , void >;
 
+template 
+struct is_type_array : std::false_type 
+{
+  using value_type = T;
+};
+
+template 
+struct is_type_array< T[] > : std::true_type
+{
+  using value_type = T;
+};
+
+
 template < typename RP
          , typename Functor
          , typename Tag = void
@@ -1761,18 +1771,17 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
   RP         const& m_rp;
   Functor    const& m_func;
   typename std::conditional< std::is_same::value,int,Tag>::type m_tag;
-//  value_type  & m_v;
-
 };
 
 
-// ValueType: For reductions
+// For ParallelReduce
+// ValueType - scalar: For reductions
 template < typename RP
          , typename Functor
          , typename Tag
          , typename ValueType
          >
-struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< !is_void::value >::type >
+struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< !is_void::value && !is_type_array::value >::type >
 {
   using index_type = typename RP::index_type;
   using point_type = typename RP::point_type;
@@ -2251,12 +2260,497 @@ struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_i
 };
 
 
+// For ParallelReduce
+// Extra specialization for array reductions
+// ValueType[]: For array reductions
+template < typename RP
+         , typename Functor
+         , typename Tag
+         , typename ValueType
+         >
+struct HostIterateTile < RP , Functor , Tag , ValueType , typename std::enable_if< !is_void::value && is_type_array::value >::type >
+{
+  using index_type = typename RP::index_type;
+  using point_type = typename RP::point_type;
+
+  using value_type = typename is_type_array::value_type; // strip away the 'array-ness' [], only underlying type remains
+
+  inline
+  HostIterateTile( RP const& rp, Functor const& func, value_type *v ) // v should be an array; treat as pointer for compatibility since size is not known nor needed here
+    : m_rp(rp) //Cuda 7.0 does not like braces...
+    , m_func(func)
+    , m_v(v) // use with non-void ValueType struct
+  {}
+
+  inline
+  bool check_iteration_bounds( point_type& partial_tile , point_type& offset ) const {
+    bool is_full_tile = true;
+
+      for ( int i = 0; i < RP::rank; ++i ) {
+        if ((offset[i] + m_rp.m_tile[i]) <= m_rp.m_upper[i]) {
+            partial_tile[i] = m_rp.m_tile[i] ;
+        }
+        else {
+          is_full_tile = false ;
+            partial_tile[i] = (m_rp.m_upper[i] - 1 - offset[i]) == 0 ? 1
+                            : (m_rp.m_upper[i] - m_rp.m_tile[i]) > 0 ? (m_rp.m_upper[i] - offset[i])
+                            : (m_rp.m_upper[i] - m_rp.m_lower[i]) ; // when single tile encloses range
+        }
+      }
+
+    return is_full_tile ;
+  } // end check bounds
+
+
+  template 
+  struct RankTag
+  {
+    typedef RankTag type;
+    enum { value = (int)Rank };
+  };
+
+
+#if KOKKOS_ENABLE_NEW_LOOP_MACROS
+  template 
+  inline
+  void
+  operator()(IType tile_idx) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    Tile_Loop_Type< RP::rank, (RP::inner_direction == RP::Left), index_type, Tag >::apply( m_v, m_func, full_tile, m_offset, m_rp.m_tile, m_tiledims );
+
+  }
+
+#else
+  template 
+  inline
+  void
+  operator()(IType tile_idx) const
+  { operator_impl( tile_idx , RankTag() ); }
+  // added due to compiler error when using sfinae to choose operator based on rank
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<2> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_2L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_2L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_2R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_2R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_2 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 2
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<3> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_3L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_3L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_3R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_3R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_3 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 3
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<4> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_4L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_4L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_4R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_4R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_4 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 4
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<5> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_5L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_5L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_5R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_5R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_5 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 5
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<6> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_6L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_6L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_6R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_6R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_6 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 6
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<7> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_7L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_7L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_7R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_7R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_7 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 7
+
+
+  template 
+  inline
+  void operator_impl( IType tile_idx , const RankTag<8> ) const
+  {
+    point_type m_offset;
+    point_type m_tiledims;
+
+    if (RP::outer_direction == RP::Left) {
+      for (int i=0; i=0; --i) {
+        m_offset[i] = (tile_idx % m_rp.m_tile_end[i]) * m_rp.m_tile[i] + m_rp.m_lower[i] ;
+        tile_idx /= m_rp.m_tile_end[i];
+      }
+    }
+
+    //Check if offset+tiledim in bounds - if not, replace tile dims with the partial tile dims
+    const bool full_tile = check_iteration_bounds(m_tiledims , m_offset) ;
+
+    if (RP::inner_direction == RP::Left) {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_8L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_8L(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      }
+    } // end RP::Left
+    else {
+     if ( full_tile ) {
+//      #pragma simd
+        LOOP_8R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      } else {
+//      #pragma simd
+        LOOP_8R(index_type, m_tiledims) {
+          apply( LOOP_ARGS_8 );
+        }
+      }
+    } // end RP::Right
+
+  } //end op() rank == 8
+#endif
+
+
+    template 
+    typename std::enable_if<( sizeof...(Args) == RP::rank && std::is_same::value), void>::type
+    apply(Args &&... args) const
+    {
+      m_func(args... , m_v);
+    }
+
+    template 
+    typename std::enable_if<( sizeof...(Args) == RP::rank && !std::is_same::value), void>::type
+    apply(Args &&... args) const
+    {
+      m_func( m_tag, args... , m_v);
+    }
+
+
+  RP         const& m_rp;
+  Functor    const& m_func;
+  value_type * m_v;
+  typename std::conditional< std::is_same::value,int,Tag>::type m_tag;
+
+};
+
+
 // ------------------------------------------------------------------ //
 
 // MDFunctor - wraps the range_policy and functor to pass to IterateTile
-// Serial, Threads, OpenMP
+// Used for md_parallel_{for,reduce} with Serial, Threads, OpenMP
 // Cuda uses DeviceIterateTile directly within md_parallel_for
-// ParallelReduce
+// TODO Once md_parallel_{for,reduce} removed, this can be removed
+
+// ParallelReduce - scalar reductions
 template < typename MDRange, typename Functor, typename ValueType = void >
 struct MDFunctor
 {
@@ -2273,7 +2767,7 @@ struct MDFunctor
 
 
   inline
-  MDFunctor( MDRange const& range, Functor const& f, ValueType & v )
+  MDFunctor( MDRange const& range, Functor const& f )
     : m_range( range )
     , m_func( f )
   {}
@@ -2290,7 +2784,6 @@ struct MDFunctor
   inline
   MDFunctor& operator=( MDFunctor && ) = default;
 
-//  KOKKOS_FORCEINLINE_FUNCTION //Caused cuda warning - __host__ warning
   inline
   void operator()(index_type t, value_type & v) const
   {
@@ -2301,6 +2794,56 @@ struct MDFunctor
   Functor   m_func;
 };
 
+
+// ParallelReduce - array reductions 
+template < typename MDRange, typename Functor, typename ValueType >
+struct MDFunctor< MDRange, Functor, ValueType[] >
+{
+  using range_policy = MDRange;
+  using functor_type = Functor;
+  using value_type   = ValueType[];
+  using work_tag     = typename range_policy::work_tag;
+  using index_type   = typename range_policy::index_type;
+  using iterate_type = typename Kokkos::Experimental::Impl::HostIterateTile< MDRange
+                                                                           , Functor
+                                                                           , work_tag
+                                                                           , value_type
+                                                                           >;
+
+
+  inline
+  MDFunctor( MDRange const& range, Functor const& f )
+    : m_range( range )
+    , m_func( f )
+    , value_count( f.value_count )
+  {}
+
+  inline
+  MDFunctor( MDFunctor const& ) = default;
+
+  inline
+  MDFunctor& operator=( MDFunctor const& ) = default;
+
+  inline
+  MDFunctor( MDFunctor && ) = default;
+
+  inline
+  MDFunctor& operator=( MDFunctor && ) = default;
+
+  // FIXME Init and Join, as defined in m_func, are not working through the MDFunctor
+  // Best path forward is to eliminate need for MDFunctor, directly use MDRangePolicy within Parallel{For,Reduce} ??
+  inline
+  void operator()(index_type t, value_type v) const
+  {
+    iterate_type(m_range, m_func, v)(t);
+  }
+
+  MDRange   m_range;
+  Functor   m_func;
+  size_t    value_count;
+};
+
+
 // ParallelFor
 template < typename MDRange, typename Functor >
 struct MDFunctor< MDRange, Functor, void >
@@ -2349,4 +2892,3 @@ struct MDFunctor< MDRange, Functor, void >
 } } } //end namespace Kokkos::Experimental::Impl
 
 #endif
-
diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
index c5685c5b62..3fb15c8d1e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp
@@ -55,16 +55,19 @@ template < typename ExecutionSpace   = void
          , typename WorkTag          = void
          , typename IndexType        = void
          , typename IterationPattern = void
+         , typename LaunchBounds     = void
          >
 struct PolicyTraitsBase
 {
-  using type = PolicyTraitsBase< ExecutionSpace, Schedule, WorkTag, IndexType, IterationPattern>;
+  using type = PolicyTraitsBase< ExecutionSpace, Schedule, WorkTag, IndexType, 
+               IterationPattern, LaunchBounds>;
 
   using execution_space   = ExecutionSpace;
   using schedule_type     = Schedule;
   using work_tag          = WorkTag;
   using index_type        = IndexType;
   using iteration_pattern = IterationPattern;
+  using launch_bounds     = LaunchBounds;
 };
 
 
@@ -78,6 +81,7 @@ struct SetExecutionSpace
                                , typename PolicyBase::work_tag
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -91,6 +95,7 @@ struct SetSchedule
                                , typename PolicyBase::work_tag
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -104,6 +109,7 @@ struct SetWorkTag
                                , WorkTag
                                , typename PolicyBase::index_type
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -117,6 +123,7 @@ struct SetIndexType
                                , typename PolicyBase::work_tag
                                , IndexType
                                , typename PolicyBase::iteration_pattern
+                               , typename PolicyBase::launch_bounds
                                >;
 };
 
@@ -131,6 +138,22 @@ struct SetIterationPattern
                                , typename PolicyBase::work_tag
                                , typename PolicyBase::index_type
                                , IterationPattern
+                               , typename PolicyBase::launch_bounds
+                               >;
+};
+
+
+template 
+struct SetLaunchBounds
+{
+  static_assert( is_void::value
+               , "Kokkos Error: More than one launch_bounds given" );
+  using type = PolicyTraitsBase< typename PolicyBase::execution_space
+                               , typename PolicyBase::schedule_type
+                               , typename PolicyBase::work_tag
+                               , typename PolicyBase::index_type
+                               , typename PolicyBase::iteration_pattern
+                               , LaunchBounds
                                >;
 };
 
@@ -146,8 +169,9 @@ struct AnalyzePolicy : public
     , typename std::conditional< is_index_type::value       , SetIndexType
     , typename std::conditional< std::is_integral::value    , SetIndexType >
     , typename std::conditional< is_iteration_pattern::value, SetIterationPattern
+    , typename std::conditional< is_launch_bounds::value    , SetLaunchBounds
     , SetWorkTag
-    >::type >::type >::type >::type>::type::type
+    >::type >::type >::type >::type >::type>::type::type
   , Traits...
   >
 {};
@@ -178,11 +202,18 @@ struct AnalyzePolicy
                                                      , void // TODO set default iteration pattern
                                                      , typename Base::iteration_pattern
                                                      >::type;
+
+  using launch_bounds = typename std::conditional< is_void< typename Base::launch_bounds >::value
+                                                     , LaunchBounds<>
+                                                     , typename Base::launch_bounds
+                                                     >::type;
+
   using type = PolicyTraitsBase< execution_space
                                , schedule_type
                                , work_tag
                                , index_type
                                , iteration_pattern
+                               , launch_bounds
                                >;
 };
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
index 010b15064e..5b894b037b 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP )
 #define KOKKOS_ATOMIC_COMPARE_EXCHANGE_STRONG_HPP
@@ -126,11 +130,21 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare ,
 
 inline
 int atomic_compare_exchange( volatile int * const dest, const int compare, const int val)
-{ return __sync_val_compare_and_swap(dest,compare,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_val_compare_and_swap(dest,compare,val);
+}
 
 inline
 long atomic_compare_exchange( volatile long * const dest, const long compare, const long val )
-{ return __sync_val_compare_and_swap(dest,compare,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_val_compare_and_swap(dest,compare,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
@@ -159,6 +173,10 @@ T atomic_compare_exchange( volatile T * const dest, const T & compare,
     KOKKOS_INLINE_FUNCTION U() {};
   } tmp ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   tmp.i = __sync_val_compare_and_swap( (int*) dest , *((int*)&compare) , *((int*)&val) );
   return tmp.t ;
 }
@@ -175,6 +193,10 @@ T atomic_compare_exchange( volatile T * const dest, const T & compare,
     KOKKOS_INLINE_FUNCTION U() {};
   } tmp ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   tmp.i = __sync_val_compare_and_swap( (long*) dest , *((long*)&compare) , *((long*)&val) );
   return tmp.t ;
 }
@@ -193,6 +215,10 @@ T atomic_compare_exchange( volatile T * const dest, const T & compare,
     KOKKOS_INLINE_FUNCTION U() {};
   } tmp ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   tmp.i = Impl::cas128( (Impl::cas128_t*) dest , *((Impl::cas128_t*)&compare) , *((Impl::cas128_t*)&val) );
   return tmp.t ;
 }
@@ -209,6 +235,10 @@ T atomic_compare_exchange( volatile T * const dest , const T compare ,
             #endif
              , const T >::type& val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   while( !Impl::lock_address_host_space( (void*) dest ) );
   T return_val = *dest;
   if( return_val == compare ) {
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
index 127de528f5..2a13a4865c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Decrement.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_DECREMENT_HPP )
 #define KOKKOS_ATOMIC_DECREMENT_HPP
@@ -54,6 +58,10 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile char* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
+
   __asm__ __volatile__(
       "lock decb %0"
       : /* no output registers */
@@ -69,6 +77,10 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile short* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
+
   __asm__ __volatile__(
       "lock decw %0"
       : /* no output registers */
@@ -84,6 +96,10 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
+
   __asm__ __volatile__(
       "lock decl %0"
       : /* no output registers */
@@ -99,6 +115,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_decrement(volatile long long int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock decq %0"
       : /* no output registers */
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
index a1ff47abce..9ba3cae9fc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Exchange.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_EXCHANGE_HPP )
 #define KOKKOS_ATOMIC_EXCHANGE_HPP
@@ -81,6 +85,10 @@ T atomic_exchange(
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val )
 {
   // int tmp = __ullAtomicExch( (int*) dest , *((int*)&val) );
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   int tmp = atomicExch( ((int*)dest) , *((int*)&val) );
   return *((T*)&tmp);
 }
@@ -93,6 +101,11 @@ T atomic_exchange(
                                     sizeof(T) == sizeof(unsigned long long int) , const T & >::type val )
 {
   typedef unsigned long long int type ;
+
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   // type tmp = __ullAtomicExch( (type*) dest , *((type*)&val) );
   type tmp = atomicExch( ((type*)dest) , *((type*)&val) );
   return *((T*)&tmp);
@@ -108,6 +121,10 @@ T atomic_exchange( volatile T * const dest ,
 {
   T return_val;
   // This is a way to (hopefully) avoid dead lock in a warp
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   int done = 0;
   unsigned int active = __ballot(1);
   unsigned int done_active = 0;
@@ -173,6 +190,9 @@ T atomic_exchange( volatile T * const dest ,
                                   , const T & >::type val )
 {
   typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
 
   const type v = *((type*)&val); // Extract to be sure the value doesn't change
 
@@ -201,6 +221,10 @@ T atomic_exchange( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(Impl::cas128_t)
                                   , const T & >::type val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   union U {
     Impl::cas128_t i ;
     T t ;
@@ -260,6 +284,10 @@ void atomic_assign( volatile T * const dest ,
 {
   typedef typename Kokkos::Impl::if_c< sizeof(T) == sizeof(int) , int , long >::type type ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   const type v = *((type*)&val); // Extract to be sure the value doesn't change
 
   type assumed ;
@@ -285,6 +313,10 @@ void atomic_assign( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(Impl::cas128_t)
                                   , const T & >::type val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   union U {
     Impl::cas128_t i ;
     T t ;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
index 860c8e0e43..084c55efed 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_ADD_HPP )
 #define KOKKOS_ATOMIC_FETCH_ADD_HPP
@@ -161,36 +165,60 @@ T atomic_fetch_add( volatile T * const dest ,
 inline
 int atomic_fetch_add( volatile int * dest , const int val )
 {
-        int original = val;
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) 
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
 
-        __asm__ __volatile__(
-                "lock xadd %1, %0"
-                : "+m" (*dest), "+r" (original)
-                : "m" (*dest), "r" (original)
-                : "memory"
+  int original = val;
+
+  __asm__ __volatile__(
+  	"lock xadd %1, %0"
+        : "+m" (*dest), "+r" (original)
+        : "m" (*dest), "r" (original)
+        : "memory"
         );
 
-        return original;
+  return original;
 }
 #else
 inline
 int atomic_fetch_add( volatile int * const dest , const int val )
-{ return __sync_fetch_and_add(dest, val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest, val);
+}
 #endif
 
 inline
 long int atomic_fetch_add( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_add(dest,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_add( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_add(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_add( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_add(dest,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_add(dest,val);
+}
 
 #endif
 
@@ -205,6 +233,10 @@ T atomic_fetch_add( volatile T * const dest ,
     inline U() {};
   } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
@@ -228,6 +260,10 @@ T atomic_fetch_add( volatile T * const dest ,
     inline U() {};
   } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
@@ -253,6 +289,10 @@ T atomic_fetch_add( volatile T * const dest ,
     inline U() {};
   } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
index 83f5b2a5aa..6ecb65336c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_And.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_AND_HPP )
 #define KOKKOS_ATOMIC_FETCH_AND_HPP
@@ -76,21 +80,41 @@ unsigned long long int atomic_fetch_and( volatile unsigned long long int * const
 
 inline
 int atomic_fetch_and( volatile int * const dest , const int val )
-{ return __sync_fetch_and_and(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 inline
 long int atomic_fetch_and( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_and(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_and( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_and(dest,val); }
+{ 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_and( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_and(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_and(dest,val);
+}
 
 #endif
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
index 8c73b4c3ef..ed3b438f89 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Or.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_OR_HPP )
 #define KOKKOS_ATOMIC_FETCH_OR_HPP
@@ -76,21 +80,41 @@ unsigned long long int atomic_fetch_or( volatile unsigned long long int * const
 
 inline
 int atomic_fetch_or( volatile int * const dest , const int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 inline
 long int atomic_fetch_or( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_or( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_or( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_or(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_or(dest,val);
+}
 
 #endif
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
index 504731d3a2..038cc13e9a 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP ) && ! defined( KOKKOS_ATOMIC_FETCH_SUB_HPP )
 #define KOKKOS_ATOMIC_FETCH_SUB_HPP
@@ -136,21 +140,41 @@ T atomic_fetch_sub( volatile T * const dest ,
 
 inline
 int atomic_fetch_sub( volatile int * const dest , const int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 inline
 long int atomic_fetch_sub( volatile long int * const dest , const long int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 #if defined( KOKKOS_ENABLE_GNU_ATOMICS )
 
 inline
 unsigned int atomic_fetch_sub( volatile unsigned int * const dest , const unsigned int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 inline
 unsigned long int atomic_fetch_sub( volatile unsigned long int * const dest , const unsigned long int val )
-{ return __sync_fetch_and_sub(dest,val); }
+{
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+  return __sync_fetch_and_sub(dest,val);
+}
 
 #endif
 
@@ -161,6 +185,10 @@ T atomic_fetch_sub( volatile T * const dest ,
 {
   union { int i ; T t ; } assume , oldval , newval ;
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   oldval.t = *dest ;
 
   do {
@@ -178,6 +206,10 @@ T atomic_fetch_sub( volatile T * const dest ,
   typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) &&
                                     sizeof(T) == sizeof(long) , const T >::type val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   union { long i ; T t ; } assume , oldval , newval ;
 
   oldval.t = *dest ;
@@ -202,6 +234,10 @@ T atomic_fetch_sub( volatile T * const dest ,
                && ( sizeof(T) != 8 )
              , const T >::type& val )
 {
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) dest, _MM_HINT_ET0 );
+#endif
+
   while( !Impl::lock_address_host_space( (void*) dest ) );
   T return_val = *dest;
   *dest = return_val - val;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
index 2985fad95e..e7626603fc 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Increment.hpp
@@ -41,6 +41,10 @@
 //@HEADER
 */
 
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+#include 
+#endif
+
 #include 
 #if defined( KOKKOS_ATOMIC_HPP) && ! defined( KOKKOS_ATOMIC_INCREMENT_HPP )
 #define KOKKOS_ATOMIC_INCREMENT_HPP
@@ -52,6 +56,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile char* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incb %0"
       : /* no output registers */
@@ -67,6 +74,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile short* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incw %0"
       : /* no output registers */
@@ -82,6 +92,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incl %0"
       : /* no output registers */
@@ -97,6 +110,9 @@ template<>
 KOKKOS_INLINE_FUNCTION
 void atomic_increment(volatile long long int* a) {
 #if defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 ) && ! defined(_WIN32) && ! defined(__CUDA_ARCH__)
+#if defined( KOKKOS_ENABLE_RFO_PREFETCH )
+  _mm_prefetch( (const char*) a, _MM_HINT_ET0 );
+#endif
   __asm__ __volatile__(
       "lock incq %0"
       : /* no output registers */
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index f0ff6d78ec..f52cc469ac 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -87,17 +87,12 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
 #if defined( KOKKOS_ENABLE_OPENMP )
   if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) {
-    if(num_threads>0) {
-      if(use_numa>0) {
-        Kokkos::OpenMP::initialize(num_threads,use_numa);
-      }
-      else {
-        Kokkos::OpenMP::initialize(num_threads);
-      }
-    } else {
-      Kokkos::OpenMP::initialize();
+    if(use_numa>0) {
+      Kokkos::OpenMP::initialize(num_threads,use_numa);
+    }
+    else {
+      Kokkos::OpenMP::initialize(num_threads);
     }
-    //std::cout << "Kokkos::initialize() fyi: OpenMP enabled and initialized" << std::endl ;
   }
   else {
     //std::cout << "Kokkos::initialize() fyi: OpenMP enabled but not initialized" << std::endl ;
@@ -437,10 +432,7 @@ void initialize(int& narg, char* arg[])
       iarg++;
     }
 
-    InitArguments arguments;
-    arguments.num_threads = num_threads;
-    arguments.num_numa = numa;
-    arguments.device_id = device;
+    InitArguments arguments{num_threads, numa, device};
     Impl::initialize_internal(arguments);
 }
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
index dc75fb072f..fccd8e090f 100644
--- a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp
@@ -170,28 +170,31 @@ struct FunctorValueTraits< FunctorType , ArgTag , true /* == exists FunctorType:
   static_assert( 0 == ( sizeof(value_type) % sizeof(int) ) ,
     "Reduction functor's declared value_type requires: 0 == sizeof(value_type) % sizeof(int)" );
 
+  /* this cast to bool is needed for correctness by NVCC */
+  enum : bool { IsArray = static_cast(Impl::is_array< typename FunctorType::value_type >::value) };
+
   // If not an array then what is the sizeof(value_type)
-  enum { StaticValueSize = Impl::is_array< typename FunctorType::value_type >::value ? 0 : sizeof(value_type) };
+  enum { StaticValueSize = IsArray ? 0 : sizeof(value_type) };
 
   typedef value_type                 * pointer_type ;
 
   // The reference_type for an array is 'value_type *'
   // The reference_type for a single value is 'value_type &'
 
-  typedef typename Impl::if_c< ! StaticValueSize , value_type *
-                                                 , value_type & >::type  reference_type ;
+  typedef typename Impl::if_c< IsArray , value_type *
+                                       , value_type & >::type  reference_type ;
 
   // Number of values if single value
   template< class F >
   KOKKOS_FORCEINLINE_FUNCTION static
-  typename Impl::enable_if< std::is_same::value && StaticValueSize , unsigned >::type
+  typename Impl::enable_if< std::is_same::value && ! IsArray , unsigned >::type
     value_count( const F & ) { return 1 ; }
 
   // Number of values if an array, protect via templating because 'f.value_count'
   // will only exist when the functor declares the value_type to be an array.
   template< class F >
   KOKKOS_FORCEINLINE_FUNCTION static
-  typename Impl::enable_if< std::is_same::value && ! StaticValueSize , unsigned >::type
+  typename Impl::enable_if< std::is_same::value && IsArray , unsigned >::type
     value_count( const F & f ) { return f.value_count ; }
 
   // Total size of the value
diff --git a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
index 8cb7430035..e11f8b6d34 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HBWSpace.cpp
@@ -70,62 +70,6 @@
 #ifdef KOKKOS_ENABLE_HBWSPACE
 #define MEMKIND_TYPE MEMKIND_HBW //hbw_get_kind(HBW_PAGESIZE_4KB)
 
-namespace Kokkos {
-namespace Experimental {
-namespace {
-
-static const int QUERY_SPACE_IN_PARALLEL_MAX = 16 ;
-
-typedef int (* QuerySpaceInParallelPtr )();
-
-QuerySpaceInParallelPtr s_in_parallel_query[ QUERY_SPACE_IN_PARALLEL_MAX ] ;
-int s_in_parallel_query_count = 0 ;
-
-} // namespace 
-
-void HBWSpace::register_in_parallel( int (*device_in_parallel)() )
-{
-  if ( 0 == device_in_parallel ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::HBWSpace::register_in_parallel ERROR : given NULL" ) );
-  }
-
-  int i = -1 ;
-
-  if ( ! (device_in_parallel)() ) {
-    for ( i = 0 ; i < s_in_parallel_query_count && ! (*(s_in_parallel_query[i]))() ; ++i );
-  }
-
-  if ( i < s_in_parallel_query_count ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::HBWSpace::register_in_parallel_query ERROR : called in_parallel" ) );
-
-  }
-
-  if ( QUERY_SPACE_IN_PARALLEL_MAX <= i ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Experimental::HBWSpace::register_in_parallel_query ERROR : exceeded maximum" ) );
-
-  }
-
-  for ( i = 0 ; i < s_in_parallel_query_count && s_in_parallel_query[i] != device_in_parallel ; ++i );
-
-  if ( i == s_in_parallel_query_count ) {
-    s_in_parallel_query[s_in_parallel_query_count++] = device_in_parallel ;
-  }
-}
-
-int HBWSpace::in_parallel()
-{
-  const int n = s_in_parallel_query_count ;
-
-  int i = 0 ;
-
-  while ( i < n && ! (*(s_in_parallel_query[i]))() ) { ++i ; }
-
-  return i < n ;
-}
-
-} // namespace Experiemtal
-} // namespace Kokkos
-
 /*--------------------------------------------------------------------------*/
 
 namespace Kokkos {
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
index 2a5c34c375..a5a73ddebb 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp
@@ -106,62 +106,6 @@
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-namespace Kokkos {
-namespace {
-
-static const int QUERY_SPACE_IN_PARALLEL_MAX = 16 ;
-
-typedef int (* QuerySpaceInParallelPtr )();
-
-QuerySpaceInParallelPtr s_in_parallel_query[ QUERY_SPACE_IN_PARALLEL_MAX ] ;
-int s_in_parallel_query_count = 0 ;
-
-} // namespace 
-
-void HostSpace::register_in_parallel( int (*device_in_parallel)() )
-{
-  if ( 0 == device_in_parallel ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel ERROR : given NULL" ) );
-  }
-
-  int i = -1 ;
-
-  if ( ! (device_in_parallel)() ) {
-    for ( i = 0 ; i < s_in_parallel_query_count && ! (*(s_in_parallel_query[i]))() ; ++i );
-  }
-
-  if ( i < s_in_parallel_query_count ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : called in_parallel" ) );
-
-  }
-
-  if ( QUERY_SPACE_IN_PARALLEL_MAX <= i ) {
-    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::HostSpace::register_in_parallel_query ERROR : exceeded maximum" ) );
-
-  }
-
-  for ( i = 0 ; i < s_in_parallel_query_count && s_in_parallel_query[i] != device_in_parallel ; ++i );
-
-  if ( i == s_in_parallel_query_count ) {
-    s_in_parallel_query[s_in_parallel_query_count++] = device_in_parallel ;
-  }
-}
-
-int HostSpace::in_parallel()
-{
-  const int n = s_in_parallel_query_count ;
-
-  int i = 0 ;
-
-  while ( i < n && ! (*(s_in_parallel_query[i]))() ) { ++i ; }
-
-  return i < n ;
-}
-
-} // namespace Kokkos
-
-/*--------------------------------------------------------------------------*/
-
 namespace Kokkos {
 
 /* Default allocation mechanism */
@@ -340,9 +284,6 @@ void HostSpace::deallocate( void * const arg_alloc_ptr , const size_t arg_alloc_
   }
 }
 
-constexpr const char* HostSpace::name() {
-  return m_name;
-}
 } // namespace Kokkos
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
index ac200209c7..d2446bde09 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
@@ -45,7 +45,7 @@
 #include 
 #include 
 #include 
-#include 
+#include 
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -58,9 +58,11 @@ void HostThreadTeamData::organize_pool
 {
   bool ok = true ;
 
+  memory_fence();
+
   // Verify not already a member of a pool:
   for ( int rank = 0 ; rank < size && ok ; ++rank ) {
-    ok = ( 0 != members[rank] ) && ( 0 == members[rank]->m_pool_scratch );
+    ok = ( nullptr != members[rank] ) && ( 0 == members[rank]->m_pool_scratch );
   }
 
   if ( ok ) {
@@ -89,7 +91,6 @@ void HostThreadTeamData::organize_pool
         mem->m_team_alloc   = 1 ;
         mem->m_league_rank  = rank ;
         mem->m_league_size  = size ;
-        mem->m_pool_rendezvous_step = 0 ;
         mem->m_team_rendezvous_step = 0 ;
         pool[ rank ] = mem ;
       }
@@ -116,7 +117,6 @@ void HostThreadTeamData::disband_pool()
    m_team_alloc   = 1 ;
    m_league_rank  = 0 ;
    m_league_size  = 1 ;
-   m_pool_rendezvous_step = 0 ;
    m_team_rendezvous_step = 0 ;
 }
 
@@ -256,11 +256,6 @@ int HostThreadTeamData::rendezvous( int64_t * const buffer
 
   const int sync_offset = ( step & mask_mem_cycle ) + size_mem_cycle ;
 
-  union {
-    int64_t full ;
-    int8_t  byte[8] ;
-  } value ;
-
   if ( rank ) {
 
     const int group_begin = rank << shift_byte ; // == rank * size_byte
@@ -275,13 +270,14 @@ int HostThreadTeamData::rendezvous( int64_t * const buffer
       const int end = group_begin + size_byte < size
                     ? size_byte : size - group_begin ;
 
-      value.full = 0 ;
-      for ( int i = 0 ; i < end ; ++i ) value.byte[i] = int8_t( step );
+      int64_t value = 0 ;
 
-      store_fence(); // This should not be needed but fixes #742
+      for ( int i = 0 ; i < end ; ++i ) {
+        ((int8_t*) & value )[i] = int8_t( step );
+      }
 
       spinwait_until_equal( buffer[ (rank << shift_mem_cycle) + sync_offset ]
-                          , value.full );
+                          , value );
     }
 
     {
@@ -316,10 +312,12 @@ int HostThreadTeamData::rendezvous( int64_t * const buffer
 
     const int end = size_byte < size ? 8 : size ;
 
-    value.full = 0 ;
-    for ( int i = 1 ; i < end ; ++i ) value.byte[i] = int8_t( step );
+    int64_t value = 0 ;
+    for ( int i = 1 ; i < end ; ++i ) {
+      ((int8_t *) & value)[i] = int8_t( step );
+    }
 
-    spinwait_until_equal( buffer[ sync_offset ], value.full );
+    spinwait_until_equal( buffer[ sync_offset ], value );
   }
 
   return rank ? 0 : 1 ;
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
index c050a16eae..7facc0a410 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp
@@ -50,6 +50,7 @@
 #include 
 #include 
 #include 
+#include 
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -67,14 +68,12 @@ public:
 
   // Assume upper bounds on number of threads:
   //   pool size       <= 1024 threads
-  //   pool rendezvous <= ( 1024 / 8 ) * 4 + 4 = 2052
   //   team size       <= 64 threads
-  //   team rendezvous <= ( 64 / 8 ) * 4 + 4 = 36
 
   enum : int { max_pool_members  = 1024 };
   enum : int { max_team_members  = 64 };
-  enum : int { max_pool_rendezvous  = ( max_pool_members / 8 ) * 4 + 4 };
-  enum : int { max_team_rendezvous  = ( max_team_members / 8 ) * 4 + 4 };
+  enum : int { max_pool_rendezvous = rendezvous_buffer_size( max_pool_members ) };
+  enum : int { max_team_rendezvous = rendezvous_buffer_size( max_team_members ) };
 
 private:
 
@@ -114,7 +113,6 @@ private:
   int         m_league_size ;
   int         m_work_chunk ;
   int         m_steal_rank ; // work stealing rank
-  int mutable m_pool_rendezvous_step ;
   int mutable m_team_rendezvous_step ;
 
   HostThreadTeamData * team_member( int r ) const noexcept
@@ -147,6 +145,7 @@ public:
   int team_rendezvous( int const root ) const noexcept
     {
       return 1 == m_team_size ? 1 :
+             HostThreadTeamData::
              rendezvous( m_team_scratch + m_team_rendezvous
                        , m_team_rendezvous_step
                        , m_team_size
@@ -157,6 +156,7 @@ public:
   int team_rendezvous() const noexcept
     {
       return 1 == m_team_size ? 1 :
+             HostThreadTeamData::
              rendezvous( m_team_scratch + m_team_rendezvous
                        , m_team_rendezvous_step
                        , m_team_size
@@ -167,6 +167,7 @@ public:
   void team_rendezvous_release() const noexcept
     {
       if ( 1 < m_team_size ) {
+        HostThreadTeamData::
         rendezvous_release( m_team_scratch + m_team_rendezvous
                           , m_team_rendezvous_step );
       }
@@ -175,19 +176,30 @@ public:
   inline
   int pool_rendezvous() const noexcept
     {
+      static constexpr int yield_wait =
+        #if defined( KOKKOS_COMPILER_IBM )
+            // If running on IBM POWER architecture the global
+            // level rendzvous should immediately yield when
+            // waiting for other threads in the pool to arrive.
+          1
+        #else
+          0
+        #endif
+          ;
       return 1 == m_pool_size ? 1 :
+             Kokkos::Impl::
              rendezvous( m_pool_scratch + m_pool_rendezvous
-                       , m_pool_rendezvous_step
                        , m_pool_size
-                       , m_pool_rank );
+                       , m_pool_rank
+                       , yield_wait );
     }
 
   inline
   void pool_rendezvous_release() const noexcept
     {
       if ( 1 < m_pool_size ) {
-        rendezvous_release( m_pool_scratch + m_pool_rendezvous
-                          , m_pool_rendezvous_step );
+        Kokkos::Impl::
+        rendezvous_release( m_pool_scratch + m_pool_rendezvous );
       }
     }
 
@@ -213,7 +225,6 @@ public:
     , m_league_size(1)
     , m_work_chunk(0)
     , m_steal_rank(0)
-    , m_pool_rendezvous_step(0)
     , m_team_rendezvous_step(0)
     {}
 
@@ -406,7 +417,7 @@ fflush(stdout);
       // Steal from next team, round robin
       // The next team is offset by m_team_alloc if it fits in the pool.
 
-      m_steal_rank = m_team_base + m_team_alloc + m_team_size <= m_pool_size ? 
+      m_steal_rank = m_team_base + m_team_alloc + m_team_size <= m_pool_size ?
                      m_team_base + m_team_alloc : 0 ;
     }
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
index 98482cfab6..608d514c79 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.cpp
@@ -50,51 +50,70 @@
 namespace Kokkos {
 namespace Profiling {
 
+static initFunction initProfileLibrary = nullptr;
+static finalizeFunction finalizeProfileLibrary = nullptr;
+
+static beginFunction beginForCallee = nullptr;
+static beginFunction beginScanCallee = nullptr;
+static beginFunction beginReduceCallee = nullptr;
+static endFunction endForCallee = nullptr;
+static endFunction endScanCallee = nullptr;
+static endFunction endReduceCallee = nullptr;
+
+static pushFunction pushRegionCallee = nullptr;
+static popFunction popRegionCallee = nullptr;
+
+static allocateDataFunction allocateDataCallee = nullptr;
+static deallocateDataFunction deallocateDataCallee = nullptr;
+
+static beginDeepCopyFunction beginDeepCopyCallee = nullptr;
+static endDeepCopyFunction endDeepCopyCallee = nullptr;
+
 SpaceHandle::SpaceHandle(const char* space_name) {
   strncpy(name,space_name,64);
 }
 
 bool profileLibraryLoaded() {
-  return (NULL != initProfileLibrary);
+  return (nullptr != initProfileLibrary);
 }
 
 void beginParallelFor(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-  if(NULL != beginForCallee) {
+  if(nullptr != beginForCallee) {
     Kokkos::fence();
     (*beginForCallee)(kernelPrefix.c_str(), devID, kernelID);
   }
 }
 
 void endParallelFor(const uint64_t kernelID) {
-  if(NULL != endForCallee) {
+  if(nullptr != endForCallee) {
     Kokkos::fence();
     (*endForCallee)(kernelID);
   }
 }
 
 void beginParallelScan(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-  if(NULL != beginScanCallee) {
+  if(nullptr != beginScanCallee) {
     Kokkos::fence();
     (*beginScanCallee)(kernelPrefix.c_str(), devID, kernelID);
   }
 }
 
 void endParallelScan(const uint64_t kernelID) {
-  if(NULL != endScanCallee) {
+  if(nullptr != endScanCallee) {
     Kokkos::fence();
     (*endScanCallee)(kernelID);
   }
 }
 
 void beginParallelReduce(const std::string& kernelPrefix, const uint32_t devID, uint64_t* kernelID) {
-  if(NULL != beginReduceCallee) {
+  if(nullptr != beginReduceCallee) {
     Kokkos::fence();
     (*beginReduceCallee)(kernelPrefix.c_str(), devID, kernelID);
   }
 }
 
 void endParallelReduce(const uint64_t kernelID) {
-  if(NULL != endReduceCallee) {
+  if(nullptr != endReduceCallee) {
     Kokkos::fence();
     (*endReduceCallee)(kernelID);
   }
@@ -102,31 +121,47 @@ void endParallelReduce(const uint64_t kernelID) {
 
 
 void pushRegion(const std::string& kName) {
-  if( NULL != pushRegionCallee ) {
+  if( nullptr != pushRegionCallee ) {
     Kokkos::fence();
     (*pushRegionCallee)(kName.c_str());
   }
 }
 
 void popRegion() {
-  if( NULL != popRegionCallee ) {
+  if( nullptr != popRegionCallee ) {
     Kokkos::fence();
     (*popRegionCallee)();
   }
 }
 
 void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
-  if(NULL != allocateDataCallee) {
+  if(nullptr != allocateDataCallee) {
     (*allocateDataCallee)(space,label.c_str(),ptr,size);
   }
 }
 
 void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size) {
-  if(NULL != allocateDataCallee) {
+  if(nullptr != deallocateDataCallee) {
     (*deallocateDataCallee)(space,label.c_str(),ptr,size);
   }
 }
 
+void beginDeepCopy(const SpaceHandle dst_space, const std::string dst_label, const void* dst_ptr,
+    const SpaceHandle src_space, const std::string src_label, const void* src_ptr,
+    const uint64_t size) {
+  if(nullptr != beginDeepCopyCallee) {
+    (*beginDeepCopyCallee)(dst_space, dst_label.c_str(), dst_ptr,
+                      src_space, src_label.c_str(), src_ptr,
+                      size);
+  }
+}
+
+void endDeepCopy() {
+  if(nullptr != endDeepCopyCallee) {
+    (*endDeepCopyCallee)();
+  }
+}
+
 void initialize() {
 
   // Make sure initialize calls happens only once
@@ -140,7 +175,7 @@ void initialize() {
 
   // If we do not find a profiling library in the environment then exit
   // early.
-  if( NULL == envProfileLibrary ) {
+  if( nullptr == envProfileLibrary ) {
     return ;
   }
 
@@ -149,10 +184,10 @@ void initialize() {
 
   char* profileLibraryName = strtok(envProfileCopy, ";");
 
-  if( (NULL != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
+  if( (nullptr != profileLibraryName) && (strcmp(profileLibraryName, "") != 0) ) {
     firstProfileLibrary = dlopen(profileLibraryName, RTLD_NOW | RTLD_GLOBAL);
 
-    if(NULL == firstProfileLibrary) {
+    if(nullptr == firstProfileLibrary) {
       std::cerr << "Error: Unable to load KokkosP library: " <<
         profileLibraryName << std::endl;
     } else {
@@ -191,14 +226,19 @@ void initialize() {
       auto p12 = dlsym(firstProfileLibrary, "kokkosp_deallocate_data");
       deallocateDataCallee = *((deallocateDataFunction*) &p12);
 
+      auto p13 = dlsym(firstProfileLibrary, "kokkosp_begin_deep_copy");
+      beginDeepCopyCallee = *((beginDeepCopyFunction*) &p13);
+      auto p14 = dlsym(firstProfileLibrary, "kokkosp_end_deep_copy");
+      endDeepCopyCallee = *((endDeepCopyFunction*) &p14);
+
     }
   }
 
-  if(NULL != initProfileLibrary) {
+  if(nullptr != initProfileLibrary) {
     (*initProfileLibrary)(0,
         (uint64_t) KOKKOSP_INTERFACE_VERSION,
         (uint32_t) 0,
-        NULL);
+        nullptr);
   }
 
   free(envProfileCopy);
@@ -210,28 +250,30 @@ void finalize() {
   if(is_finalized) return;
   is_finalized = 1;
 
-  if(NULL != finalizeProfileLibrary) {
+  if(nullptr != finalizeProfileLibrary) {
     (*finalizeProfileLibrary)();
 
-    // Set all profile hooks to NULL to prevent
+    // Set all profile hooks to nullptr to prevent
     // any additional calls. Once we are told to
     // finalize, we mean it
-    initProfileLibrary = NULL;
-    finalizeProfileLibrary = NULL;
+    initProfileLibrary = nullptr;
+    finalizeProfileLibrary = nullptr;
 
-    beginForCallee = NULL;
-    beginScanCallee = NULL;
-    beginReduceCallee = NULL;
-    endScanCallee = NULL;
-    endForCallee = NULL;
-    endReduceCallee = NULL;
+    beginForCallee = nullptr;
+    beginScanCallee = nullptr;
+    beginReduceCallee = nullptr;
+    endScanCallee = nullptr;
+    endForCallee = nullptr;
+    endReduceCallee = nullptr;
 
-    pushRegionCallee = NULL;
-    popRegionCallee = NULL;
+    pushRegionCallee = nullptr;
+    popRegionCallee = nullptr;
 
-    allocateDataCallee = NULL;
-    deallocateDataCallee = NULL;
+    allocateDataCallee = nullptr;
+    deallocateDataCallee = nullptr;
 
+    beginDeepCopyCallee = nullptr;
+    endDeepCopyCallee = nullptr;
   }
 }
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
index f76e5dfa04..2c2e524d9d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Profiling_Interface.hpp
@@ -81,23 +81,11 @@ typedef void (*popFunction)();
 typedef void (*allocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
 typedef void (*deallocateDataFunction)(const SpaceHandle, const char*, const void*, const uint64_t);
 
-
-static initFunction initProfileLibrary = NULL;
-static finalizeFunction finalizeProfileLibrary = NULL;
-
-static beginFunction beginForCallee = NULL;
-static beginFunction beginScanCallee = NULL;
-static beginFunction beginReduceCallee = NULL;
-static endFunction endForCallee = NULL;
-static endFunction endScanCallee = NULL;
-static endFunction endReduceCallee = NULL;
-
-static pushFunction pushRegionCallee = NULL;
-static popFunction popRegionCallee = NULL;
-
-static allocateDataFunction allocateDataCallee = NULL;
-static deallocateDataFunction deallocateDataCallee = NULL;
-
+typedef void (*beginDeepCopyFunction)(
+    SpaceHandle, const char*, const void*,
+    SpaceHandle, const char*, const void*,
+    uint64_t);
+typedef void (*endDeepCopyFunction)();
 
 bool profileLibraryLoaded();
 
@@ -114,35 +102,14 @@ void popRegion();
 void allocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
 void deallocateData(const SpaceHandle space, const std::string label, const void* ptr, const uint64_t size);
 
+void beginDeepCopy(const SpaceHandle dst_space, const std::string dst_label, const void* dst_ptr,
+    const SpaceHandle src_space, const std::string src_label, const void* src_ptr,
+    const uint64_t size);
+void endDeepCopy();
+
 void initialize();
 void finalize();
 
-//Define finalize_fake inline to get rid of warnings for unused static variables
-inline void finalize_fake() {
-  if(NULL != finalizeProfileLibrary) {
-    (*finalizeProfileLibrary)();
-
-    // Set all profile hooks to NULL to prevent
-    // any additional calls. Once we are told to
-    // finalize, we mean it
-    beginForCallee = NULL;
-    beginScanCallee = NULL;
-    beginReduceCallee = NULL;
-    endScanCallee = NULL;
-    endForCallee = NULL;
-    endReduceCallee = NULL;
-
-    allocateDataCallee = NULL;
-    deallocateDataCallee = NULL;
-
-    initProfileLibrary = NULL;
-    finalizeProfileLibrary = NULL;
-    pushRegionCallee = NULL;
-    popRegionCallee = NULL;
-  }
-}
-
-
 }
 }
 
diff --git a/lib/kokkos/core/src/impl/Kokkos_Rendezvous.cpp b/lib/kokkos/core/src/impl/Kokkos_Rendezvous.cpp
new file mode 100644
index 0000000000..ac697fce4b
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Rendezvous.cpp
@@ -0,0 +1,208 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+
+namespace Kokkos { namespace Impl {
+
+//----------------------------------------------------------------------------
+/* pattern for rendezvous
+ *
+ *  if ( rendezvous() ) {
+ *     ... all other threads are still in team_rendezvous() ...
+ *     rendezvous_release();
+ *     ... all other threads are released from team_rendezvous() ...
+ *  }
+ */
+
+int rendezvous( volatile int64_t * const buffer
+              , int const size
+              , int const rank
+              , int const slow
+              ) noexcept
+{
+  enum : int { shift_byte = 3 };
+  enum : int { size_byte  = ( 01 << shift_byte ) }; // == 8
+  enum : int { mask_byte  = size_byte - 1 };
+
+  enum : int { shift_mem_cycle = 2 };
+  enum : int { size_mem_cycle  = ( 01 << shift_mem_cycle ) }; // == 4
+  enum : int { mask_mem_cycle  = size_mem_cycle - 1 };
+
+  // Cycle step values: 1 <= step <= size_val_cycle
+  // An odd multiple of memory cycle so that when a memory location
+  // is reused it has a different value.
+  // Must be representable within a single byte: size_val_cycle < 16
+
+  enum : int { size_val_cycle = 3 * size_mem_cycle };
+
+  // Requires:
+  //   Called by rank = [ 0 .. size )
+  //   buffer aligned to int64_t[4]
+
+  // A sequence of rendezvous uses four cycled locations in memory
+  // and non-equal cycled synchronization values to
+  // 1) prevent rendezvous from overtaking one another and
+  // 2) give each spin wait location an int64_t[4] span
+  //    so that it has its own cache line.
+
+  const int64_t step = (buffer[0] % size_val_cycle ) + 1 ;
+
+  // The leading int64_t[4] span is for thread 0 to write
+  // and all other threads to read spin-wait.
+  // sync_offset is the index into this array for this step.
+
+  const int sync_offset = ( step & mask_mem_cycle ) + size_mem_cycle + size_mem_cycle ;
+
+  if ( rank ) {
+
+    const int group_begin = rank << shift_byte ; // == rank * size_byte
+
+    if ( group_begin < size ) {
+
+      //  This thread waits for threads
+      //   [ group_begin .. group_begin + 8 )
+      //   [ rank*8      .. rank*8 + 8      )
+      // to write to their designated bytes.
+
+      const int end = group_begin + size_byte < size
+                    ? size_byte : size - group_begin ;
+
+      int64_t value = 0;
+      for ( int i = 0 ; i < end ; ++i ) {
+        value |= step << (i * size_byte );
+      }
+
+      store_fence(); // This should not be needed but fixes #742
+
+      if ( slow ) {
+        yield_until_equal( buffer[ (rank << shift_mem_cycle) + sync_offset ]
+                          , value );
+      }
+      else {
+        spinwait_until_equal( buffer[ (rank << shift_mem_cycle) + sync_offset ]
+                            , value );
+      }
+    }
+
+    {
+      // This thread sets its designated byte.
+      //   ( rank % size_byte ) +
+      //   ( ( rank / size_byte ) * size_byte * size_mem_cycle ) +
+      //   ( sync_offset * size_byte )
+      const int offset = ( rank & mask_byte )
+                       + ( ( rank & ~mask_byte ) << shift_mem_cycle )
+                       + ( sync_offset << shift_byte );
+
+      // All of this thread's previous memory stores must be complete before
+      // this thread stores the step value at this thread's designated byte
+      // in the shared synchronization array.
+
+      Kokkos::memory_fence();
+
+      ((volatile int8_t*) buffer)[ offset ] = int8_t( step );
+
+      // Memory fence to push the previous store out
+      Kokkos::memory_fence();
+    }
+
+    // Wait for thread 0 to release all other threads
+
+    if ( slow ) {
+      yield_until_equal( buffer[ (step & mask_mem_cycle) + size_mem_cycle ] , int64_t(step) );
+    }
+    else {
+      spinwait_until_equal( buffer[ (step & mask_mem_cycle) + size_mem_cycle ] , int64_t(step) );
+    }
+  }
+  else {
+    // Thread 0 waits for threads [1..7]
+    // to write to their designated bytes.
+
+    const int end = size_byte < size ? 8 : size ;
+
+    int64_t value = 0;
+    for ( int i = 1 ; i < end ; ++i ) {
+      value |= step << (i * size_byte );
+    }
+
+    if ( slow ) {
+      yield_until_equal( buffer[ sync_offset ], value );
+    }
+    else {
+      spinwait_until_equal( buffer[ sync_offset ], value );
+    }
+  }
+
+  return rank ? 0 : 1 ;
+}
+
+void rendezvous_release( volatile int64_t * const buffer ) noexcept
+{
+  enum : int { shift_mem_cycle = 2 };
+  enum : int { size_mem_cycle  = ( 01 << shift_mem_cycle ) }; // == 4
+  enum : int { mask_mem_cycle  = size_mem_cycle - 1 };
+  enum : int { size_val_cycle = 3 * size_mem_cycle };
+
+  // Requires:
+  //   Called after team_rendezvous
+  //   Called only by true == team_rendezvous(root)
+
+  // update step
+  const int64_t step = (buffer[0] % size_val_cycle ) + 1;
+  buffer[0] = step;
+
+  // Memory fence to be sure all previous writes are complete:
+  Kokkos::memory_fence();
+
+  buffer[ (step & mask_mem_cycle) + size_mem_cycle ] = step;
+
+  // Memory fence to push the store out
+  Kokkos::memory_fence();
+}
+
+}} // namespace Kokkos::Impl
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Rendezvous.hpp b/lib/kokkos/core/src/impl/Kokkos_Rendezvous.hpp
new file mode 100644
index 0000000000..57f8633bca
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Rendezvous.hpp
@@ -0,0 +1,87 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_RENDEZVOUS_HPP
+#define KOKKOS_IMPL_RENDEZVOUS_HPP
+
+#include 
+
+namespace Kokkos { namespace Impl {
+
+inline
+constexpr int rendezvous_buffer_size( int max_members ) noexcept
+{
+  return (((max_members + 7) / 8) * 4) + 4 + 4;
+}
+
+/** \brief  Thread pool rendezvous
+ *
+ *  Rendezvous pattern:
+ *   if ( rendezvous(root) ) {
+ *     ... only root thread here while all others wait ...
+ *     rendezvous_release();
+ *   }
+ *   else {
+ *     ... all other threads release here ...
+ *   }
+ *
+ *  Requires: buffer[ rendezvous_buffer_size( max_threads ) ];
+ *
+ *  When slow != 0 the expectation is thread arrival will be 
+ *  slow so the threads that arrive early should quickly yield
+ *  their core to the runtime thus possibly allowing the late
+ *  arriving threads to have more resources
+ *  (e.g., power and clock frequency).
+ */
+int rendezvous( volatile int64_t * const buffer
+              , int const size
+              , int const rank
+              , int const slow = 0 ) noexcept ;
+
+void rendezvous_release( volatile int64_t * const buffer ) noexcept ;
+
+
+}} // namespace Kokkos::Impl
+
+#endif // KOKKOS_IMPL_RENDEZVOUS_HPP
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
index 755271c07e..dfbeba461e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial.cpp
@@ -50,6 +50,7 @@
 #include 
 #include 
 
+#include 
 
 /*--------------------------------------------------------------------------*/
 
@@ -123,7 +124,6 @@ void serial_resize_thread_team_data( size_t pool_reduce_bytes
   }
 }
 
-// Get thread team data structure for omp_get_thread_num()
 HostThreadTeamData * serial_get_thread_team_data()
 {
   return & g_serial_thread_team_data ;
@@ -151,6 +151,8 @@ void Serial::initialize( unsigned threads_count
   (void) use_cores_per_numa;
   (void) allow_asynchronous_threadpool;
 
+  Impl::SharedAllocationRecord< void, void >::tracking_enable();
+
   // Init the array of locks used for arbitrarily sized atomics
   Impl::init_lock_array_host_space();
   #if defined(KOKKOS_ENABLE_PROFILING)
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
index 76297161b1..0b6fbd9af0 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp
@@ -62,7 +62,7 @@ void TaskQueueSpecialization< Kokkos::Serial >::execute
 {
   using execution_space = Kokkos::Serial ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
   task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
@@ -122,7 +122,7 @@ void TaskQueueSpecialization< Kokkos::Serial > ::
 {
   using execution_space = Kokkos::Serial ;
   using queue_type      = TaskQueue< execution_space > ;
-  using task_root_type  = TaskBase< execution_space , void , void > ;
+  using task_root_type  = TaskBase< void , void , void > ;
   using Member          = Impl::HostThreadTeamMember< execution_space > ;
 
   task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
index 2eb2b5cf52..39deebbbf1 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp
@@ -65,7 +65,7 @@ public:
   using execution_space = Kokkos::Serial ;
   using memory_space    = Kokkos::HostSpace ;
   using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
-  using task_base_type  = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+  using task_base_type  = Kokkos::Impl::TaskBase< void , void , void > ;
   using member_type     = Kokkos::Impl::HostThreadTeamMember< execution_space > ;
 
   static
diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_WorkGraphPolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_WorkGraphPolicy.hpp
new file mode 100644
index 0000000000..dc30ffe9e0
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Serial_WorkGraphPolicy.hpp
@@ -0,0 +1,102 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_SERIAL_WORKGRAPHPOLICY_HPP
+#define KOKKOS_SERIAL_WORKGRAPHPOLICY_HPP
+
+namespace Kokkos {
+namespace Impl {
+
+template< class FunctorType , class ... Traits >
+class ParallelFor< FunctorType ,
+                   Kokkos::Experimental::WorkGraphPolicy< Traits ... > ,
+                   Kokkos::Serial
+                 >
+  : public Kokkos::Impl::Experimental::
+           WorkGraphExec< FunctorType,
+                          Kokkos::Serial,
+                          Traits ...
+                        >
+{
+private:
+
+  typedef Kokkos::Experimental::WorkGraphPolicy< Traits ... > Policy ;
+  typedef Kokkos::Impl::Experimental::
+          WorkGraphExec Base ;
+
+  template< class TagType >
+  typename std::enable_if< std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    Base::m_functor( i );
+  }
+
+  template< class TagType >
+  typename std::enable_if< ! std::is_same< TagType , void >::value >::type
+  exec_one(const typename Policy::member_type& i) const {
+    const TagType t{} ;
+    Base::m_functor( t , i );
+  }
+
+public:
+
+  inline
+  void execute()
+  {
+    for (std::int32_t i; (-1 != (i = Base::before_work())); ) {
+      exec_one< typename Policy::work_tag >( i );
+      Base::after_work(i);
+    }
+  }
+
+  inline
+  ParallelFor( const FunctorType & arg_functor
+             , const Policy      & arg_policy )
+    : Base( arg_functor, arg_policy )
+  {
+  }
+};
+
+} // namespace Impl
+} // namespace Kokkos
+
+#endif /* #define KOKKOS_SERIAL_WORKGRAPHPOLICY_HPP */
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
index e28c1194a7..af79523e0c 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp
@@ -46,23 +46,23 @@
 namespace Kokkos {
 namespace Impl {
 
-int SharedAllocationRecord< void , void >::s_tracking_enabled = 1 ;
+namespace {
 
-void SharedAllocationRecord< void , void >::tracking_claim_and_disable()
-{
-  // A host thread claim and disable tracking flag
+__thread int t_tracking_enabled = 1;
 
-  while ( ! Kokkos::atomic_compare_exchange_strong( & s_tracking_enabled, 1, 0 ) );
 }
 
-void SharedAllocationRecord< void , void >::tracking_release_and_enable()
-{
-  // The host thread that claimed and disabled the tracking flag
-  // now release and enable tracking.
+int SharedAllocationRecord< void , void >::tracking_enabled()
+{ return t_tracking_enabled; }
 
-  if ( ! Kokkos::atomic_compare_exchange_strong( & s_tracking_enabled, 0, 1 ) ){
-    Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord<>::tracking_release_and_enable FAILED, this host process thread did not hold the lock" );
-  }
+void SharedAllocationRecord< void , void >::tracking_disable()
+{
+  t_tracking_enabled = 0;
+}
+
+void SharedAllocationRecord< void , void >::tracking_enable()
+{
+  t_tracking_enabled = 1;
 }
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
index 4dc61bb02e..2e3cc1a163 100644
--- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.hpp
@@ -71,6 +71,9 @@ public:
   KOKKOS_INLINE_FUNCTION static
   const SharedAllocationHeader * get_header( void * alloc_ptr )
     { return reinterpret_cast( reinterpret_cast(alloc_ptr) - sizeof(SharedAllocationHeader) ); }
+
+  KOKKOS_INLINE_FUNCTION
+  const char* label() const { return m_label; }
 };
 
 template<>
@@ -83,8 +86,6 @@ protected:
 
   typedef void (* function_type )( SharedAllocationRecord * );
 
-  static int s_tracking_enabled ;
-
   SharedAllocationHeader * const m_alloc_ptr ;
   size_t                   const m_alloc_size ;
   function_type            const m_dealloc ;
@@ -110,17 +111,17 @@ protected:
 public:
   inline std::string get_label() const { return std::string("Unmanaged"); }
 
-  static int tracking_enabled() { return s_tracking_enabled ; }
+  static int tracking_enabled();
 
   /**\brief A host process thread claims and disables the
    *        shared allocation tracking flag.
    */
-  static void tracking_claim_and_disable();
+  static void tracking_disable();
 
   /**\brief A host process thread releases and enables the
    *        shared allocation tracking flag.
    */
-  static void tracking_release_and_enable();
+  static void tracking_enable();
 
   ~SharedAllocationRecord() = default ;
 
@@ -317,6 +318,11 @@ public:
 #endif
     }
 
+  KOKKOS_INLINE_FUNCTION
+  bool has_record() const {
+    return (m_record_bits & (~DO_NOT_DEREF_FLAG)) != 0;
+  }
+
   KOKKOS_FORCEINLINE_FUNCTION
   ~SharedAllocationTracker()
     { KOKKOS_IMPL_SHARED_ALLOCATION_TRACKER_DECREMENT }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp b/lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp
new file mode 100644
index 0000000000..3d3f83ed85
--- /dev/null
+++ b/lib/kokkos/core/src/impl/Kokkos_Spinwait.cpp
@@ -0,0 +1,210 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+#include 
+#include 
+#include 
+
+#if defined( KOKKOS_ENABLE_STDTHREAD )
+  #include 
+#elif !defined( _WIN32 )
+  #include 
+  #include 
+#else
+  #include 
+  #include 
+  #include 
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+namespace {
+
+void host_thread_yield( const uint32_t i , const int force_yield )
+{
+  static constexpr uint32_t sleep_limit = 1 << 13 ;
+  static constexpr uint32_t yield_limit = 1 << 12 ;
+
+  const int c = Kokkos::Impl::bit_scan_reverse(i);
+
+  if ( sleep_limit < i ) {
+
+    // Attempt to put the thread to sleep for 'c' milliseconds
+
+    #if defined( KOKKOS_ENABLE_STDTHREAD )
+      std::this_thread::sleep_for( std::chrono::nanoseconds( c * 1000 ) )
+    #elif !defined( _WIN32 )
+      timespec req ;
+      req.tv_sec  = 0 ;
+      req.tv_nsec = 1000 * c ;
+      nanosleep( &req, nullptr );
+    #else /* defined( _WIN32 ) IS Microsoft Windows */
+      Sleep(c);
+    #endif
+  }
+
+  else if ( force_yield || yield_limit < i ) {
+
+    // Attempt to yield thread resources to runtime
+
+    #if defined( KOKKOS_ENABLE_STDTHREAD )
+      std::this_thread::yield();
+    #elif !defined( _WIN32 )
+      sched_yield();
+    #else /* defined( _WIN32 ) IS Microsoft Windows */
+      YieldProcessor();
+    #endif
+  }
+
+  #if defined( KOKKOS_ENABLE_ASM )
+
+  else if ( (1u<<4) < i ) {
+
+    // Insert a few no-ops to quiet the thread:
+
+    for ( int k = 0 ; k < c ; ++k ) {
+      #if defined( __amd64 ) || defined( __amd64__ ) || \
+       	    defined( __x86_64 ) || defined( __x86_64__ )
+    	#if !defined( _WIN32 ) /* IS NOT Microsoft Windows */
+          asm volatile( "nop\n" );
+	#else
+          __asm__ __volatile__( "nop\n" );
+        #endif
+      #elif defined(__PPC64__)
+          asm volatile( "nop\n" );
+      #endif
+    }
+  }
+
+  {
+    // Insert memory pause
+      #if defined( __amd64 ) || defined( __amd64__ ) || \
+       	    defined( __x86_64 ) || defined( __x86_64__ )
+    	#if !defined( _WIN32 ) /* IS NOT Microsoft Windows */
+          asm volatile( "pause\n":::"memory" );
+	#else
+          __asm__ __volatile__( "pause\n":::"memory" );
+        #endif
+      #elif defined(__PPC64__)
+	asm volatile( "or 27, 27, 27" ::: "memory" );
+      #endif
+  }
+
+  #endif /* defined( KOKKOS_ENABLE_ASM ) */
+}
+
+}}} // namespace Kokkos::Impl::{anonymous}
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+void spinwait_while_equal( volatile int32_t & flag , const int32_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value == flag ) host_thread_yield(++i,0);
+  Kokkos::load_fence();
+}
+
+void spinwait_until_equal( volatile int32_t & flag , const int32_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value != flag ) host_thread_yield(++i,0);
+  Kokkos::load_fence();
+}
+
+void spinwait_while_equal( volatile int64_t & flag , const int64_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value == flag ) host_thread_yield(++i,0);
+  Kokkos::load_fence();
+}
+
+void spinwait_until_equal( volatile int64_t & flag , const int64_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value != flag ) host_thread_yield(++i,0);
+  Kokkos::load_fence();
+}
+
+void yield_while_equal( volatile int32_t & flag , const int32_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value == flag ) host_thread_yield(++i,1);
+  Kokkos::load_fence();
+}
+
+void yield_until_equal( volatile int32_t & flag , const int32_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value != flag ) host_thread_yield(++i,1);
+  Kokkos::load_fence();
+}
+
+void yield_while_equal( volatile int64_t & flag , const int64_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value == flag ) host_thread_yield(++i,1);
+  Kokkos::load_fence();
+}
+
+void yield_until_equal( volatile int64_t & flag , const int64_t value )
+{
+  Kokkos::store_fence();
+  uint32_t i = 0 ; while( value != flag ) host_thread_yield(++i,1);
+  Kokkos::load_fence();
+}
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+#else
+void KOKKOS_CORE_SRC_IMPL_SPINWAIT_PREVENT_LINK_ERROR() {}
+#endif
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp b/lib/kokkos/core/src/impl/Kokkos_Spinwait.hpp
similarity index 82%
rename from lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
rename to lib/kokkos/core/src/impl/Kokkos_Spinwait.hpp
index 6e34b8a943..b49e308566 100644
--- a/lib/kokkos/core/src/impl/Kokkos_spinwait.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Spinwait.hpp
@@ -59,6 +59,13 @@ void spinwait_until_equal( volatile int32_t & flag , const int32_t value );
 
 void spinwait_while_equal( volatile int64_t & flag , const int64_t value );
 void spinwait_until_equal( volatile int64_t & flag , const int64_t value );
+
+void yield_while_equal( volatile int32_t & flag , const int32_t value );
+void yield_until_equal( volatile int32_t & flag , const int32_t value );
+
+void yield_while_equal( volatile int64_t & flag , const int64_t value );
+void yield_until_equal( volatile int64_t & flag , const int64_t value );
+
 #else
 
 KOKKOS_INLINE_FUNCTION
@@ -71,6 +78,16 @@ void spinwait_while_equal( volatile int64_t & , const int64_t ) {}
 KOKKOS_INLINE_FUNCTION
 void spinwait_until_equal( volatile int64_t & , const int64_t ) {}
 
+KOKKOS_INLINE_FUNCTION
+void yield_while_equal( volatile int32_t & , const int32_t ) {}
+KOKKOS_INLINE_FUNCTION
+void yield_until_equal( volatile int32_t & , const int32_t ) {}
+
+KOKKOS_INLINE_FUNCTION
+void yield_while_equal( volatile int64_t & , const int64_t ) {}
+KOKKOS_INLINE_FUNCTION
+void yield_until_equal( volatile int64_t & , const int64_t ) {}
+
 #endif
 
 } /* namespace Impl */
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
index bee98e6745..5f8699302d 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp
@@ -59,24 +59,15 @@
 namespace Kokkos {
 namespace Impl {
 
-/*\brief  Implementation data for task data management, access, and execution.
- *
- *  Curiously recurring template pattern (CRTP)
- *  to allow static_cast from the
- *  task root type and a task's FunctorType.
- *
- *    TaskBase< Space , ResultType , FunctorType >
- *      : TaskBase< Space , ResultType , void >
- *      , FunctorType
- *      { ... };
- *
- *    TaskBase< Space , ResultType , void >
- *      : TaskBase< Space , void , void >
- *      { ... };
- */
-template< typename Space , typename ResultType , typename FunctorType >
+template< class Space , typename ResultType , class FunctorType >
 class TaskBase ;
 
+template< typename Space >
+class TaskQueue ;
+
+template< typename Space >
+class TaskQueueSpecialization ;
+
 } /* namespace Impl */
 } /* namespace Kokkos */
 
@@ -86,8 +77,217 @@ class TaskBase ;
 namespace Kokkos {
 namespace Impl {
 
-template< typename Space >
-class TaskQueueSpecialization ;
+/** \brief  Base class for task management, access, and execution.
+ *
+ *  Inheritance structure to allow static_cast from the task root type
+ *  and a task's FunctorType.
+ *
+ *    // Enable a functor to access the base class
+ *    // and provide memory for result value.
+ *    TaskBase< Space , ResultType , FunctorType >
+ *      : TaskBase< void , void , void >
+ *      , FunctorType
+ *      { ... };
+ *    Followed by memory allocated for result value.
+ *
+ *
+ *  States of a task:
+ *
+ *    Constructing State, NOT IN a linked list
+ *      m_wait == 0
+ *      m_next == 0
+ *
+ *    Scheduling transition : Constructing -> Waiting
+ *      before:
+ *        m_wait == 0
+ *        m_next == this task's initial dependence, 0 if none
+ *      after:
+ *        m_wait == EndTag
+ *        m_next == EndTag
+ *
+ *    Waiting State, IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == next of linked list of tasks
+ *
+ *    transition : Waiting -> Executing
+ *      before:
+ *        m_next == EndTag
+ *      after::
+ *        m_next == LockTag
+ *
+ *    Executing State, NOT IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == LockTag
+ *
+ *    Respawn transition : Executing -> Executing-Respawn
+ *      before:
+ *        m_next == LockTag
+ *      after:
+ *        m_next == this task's updated dependence, 0 if none
+ *
+ *    Executing-Respawn State, NOT IN a linked list
+ *      m_apply != 0
+ *      m_queue != 0
+ *      m_ref_count > 0
+ *      m_wait == head of linked list of tasks waiting on this task
+ *      m_next == this task's updated dependence, 0 if none
+ *
+ *    transition : Executing -> Complete
+ *      before:
+ *        m_wait == head of linked list
+ *      after:
+ *        m_wait == LockTag
+ *
+ *    Complete State, NOT IN a linked list
+ *      m_wait == LockTag: cannot add dependence (<=> complete)
+ *      m_next == LockTag: not a member of a wait queue
+ *
+ */
+template<>
+class TaskBase< void , void , void >
+{
+public:
+
+  enum : int16_t   { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 };
+  enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) };
+
+  template< typename > friend class Kokkos::TaskScheduler ;
+
+  typedef TaskQueue< void > queue_type ;
+
+  typedef void (* function_type) ( TaskBase * , void * );
+
+  // sizeof(TaskBase) == 48
+
+  function_type  m_apply ;       ///< Apply function pointer
+  queue_type   * m_queue ;       ///< Pointer to queue
+  TaskBase     * m_wait ;        ///< Linked list of tasks waiting on this
+  TaskBase     * m_next ;        ///< Waiting linked-list next
+  int32_t        m_ref_count ;   ///< Reference count
+  int32_t        m_alloc_size ;  ///< Allocation size
+  int32_t        m_dep_count ;   ///< Aggregate's number of dependences
+  int16_t        m_task_type ;   ///< Type of task
+  int16_t        m_priority ;    ///< Priority of runnable task
+
+  TaskBase( TaskBase && ) = delete ;
+  TaskBase( const TaskBase & ) = delete ;
+  TaskBase & operator = ( TaskBase && ) = delete ;
+  TaskBase & operator = ( const TaskBase & ) = delete ;
+
+  KOKKOS_INLINE_FUNCTION ~TaskBase() = default ;
+
+  KOKKOS_INLINE_FUNCTION constexpr
+  TaskBase()
+    : m_apply(      0 )
+    , m_queue(      0 )
+    , m_wait(       0 )
+    , m_next(       0 )
+    , m_ref_count(  0 )
+    , m_alloc_size( 0 )
+    , m_dep_count(  0 )
+    , m_task_type(  0 )
+    , m_priority(   0 )
+    {}
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  TaskBase * volatile * aggregate_dependences() volatile
+    { return reinterpret_cast( this + 1 ); }
+
+  KOKKOS_INLINE_FUNCTION
+  bool requested_respawn()
+    {
+      // This should only be called when a task has finished executing and is
+      // in the transition to either the complete or executing-respawn state.
+      TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag );
+      return lock != m_next;
+    }
+
+  KOKKOS_INLINE_FUNCTION
+  void add_dependence( TaskBase* dep )
+    {
+      // Precondition: lock == m_next
+
+      TaskBase * const lock = (TaskBase *) LockTag ;
+
+      // Assign dependence to m_next.  It will be processed in the subsequent
+      // call to schedule.  Error if the dependence is reset.
+      if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) {
+        Kokkos::abort("TaskScheduler ERROR: resetting task dependence");
+      }
+
+      if ( 0 != dep ) {
+        // The future may be destroyed upon returning from this call
+        // so increment reference count to track this assignment.
+        Kokkos::atomic_increment( &(dep->m_ref_count) );
+      }
+    }
+
+  //----------------------------------------
+
+  KOKKOS_INLINE_FUNCTION
+  int32_t reference_count() const
+    { return *((int32_t volatile *)( & m_ref_count )); }
+
+};
+
+static_assert( sizeof(TaskBase) == 48
+             , "Verifying expected sizeof(TaskBase)" );
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+template< typename ResultType >
+struct TaskResult {
+
+  enum : int32_t { size = sizeof(ResultType) };
+
+  using reference_type = ResultType & ;
+
+  KOKKOS_INLINE_FUNCTION static
+  ResultType * ptr( TaskBase * task )
+    {
+      return reinterpret_cast< ResultType * >
+        ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) );
+    }
+
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskBase * task )
+    { return *ptr( task ); }
+};
+
+template<>
+struct TaskResult< void > {
+
+  enum : int32_t { size = 0 };
+
+  using reference_type = void ;
+
+  KOKKOS_INLINE_FUNCTION static
+  void * ptr( TaskBase * ) { return (void*) 0 ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  reference_type get( TaskBase * ) {}
+};
+
+} /* namespace Impl */
+} /* namespace Kokkos */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class TaskQueue< void > {};
 
 /** \brief  Manage task allocation, deallocation, and scheduling.
  *
@@ -95,7 +295,7 @@ class TaskQueueSpecialization ;
  *  All other aspects of task management have shared implementation.
  */
 template< typename ExecSpace >
-class TaskQueue {
+class TaskQueue : public TaskQueue {
 private:
 
   friend class TaskQueueSpecialization< ExecSpace > ;
@@ -106,7 +306,7 @@ private:
   using memory_space    = typename specialization::memory_space ;
   using device_type     = Kokkos::Device< execution_space , memory_space > ;
   using memory_pool     = Kokkos::MemoryPool< device_type > ;
-  using task_root_type  = Kokkos::Impl::TaskBase ;
+  using task_root_type  = Kokkos::Impl::TaskBase ;
 
   struct Destroy {
     TaskQueue * m_queue ;
@@ -198,12 +398,10 @@ public:
     }
 
   // Assign task pointer with reference counting of assigned tasks
-  template< typename LV , typename RV >
   KOKKOS_FUNCTION static
-  void assign( TaskBase< execution_space,LV,void> ** const lhs
-             , TaskBase< execution_space,RV,void> *  const rhs )
+  void assign( task_root_type ** const lhs
+             , task_root_type *  const rhs )
     {
-      using task_lhs = TaskBase< execution_space,LV,void> ;
 #if 0
   {
     printf( "assign( 0x%lx { 0x%lx %d %d } , 0x%lx { 0x%lx %d %d } )\n"
@@ -225,7 +423,7 @@ public:
 
       // Force write of *lhs
 
-      *static_cast< task_lhs * volatile * >(lhs) = rhs ;
+      *static_cast< task_root_type * volatile * >(lhs) = rhs ;
 
       Kokkos::memory_fence();
     }
@@ -238,6 +436,38 @@ public:
 
   KOKKOS_FUNCTION
   void deallocate( void * p , size_t n ); ///< Deallocate to the memory pool
+
+
+  //----------------------------------------
+  /**\brief  Allocation size for a spawned task */
+
+  template< typename FunctorType >
+  KOKKOS_FUNCTION
+  size_t spawn_allocation_size() const
+    {
+      using value_type = typename FunctorType::value_type ;
+
+      using task_type = Impl::TaskBase< execution_space
+                                      , value_type
+                                      , FunctorType > ;
+
+      enum : size_t { align = ( 1 << 4 ) , align_mask = align - 1 };
+      enum : size_t { task_size   = sizeof(task_type) };
+      enum : size_t { result_size = Impl::TaskResult< value_type >::size };
+      enum : size_t { alloc_size =
+        ( ( task_size   + align_mask ) & ~align_mask ) +
+        ( ( result_size + align_mask ) & ~align_mask ) };
+
+      return m_memory.allocate_block_size( task_size );
+    }
+
+  /**\brief  Allocation size for a when_all aggregate */
+
+  KOKKOS_FUNCTION
+  size_t when_all_allocation_size( int narg ) const
+    {
+      return m_memory.allocate_block_size( sizeof(task_root_type) + narg * sizeof(task_root_type*) );
+    }
 };
 
 } /* namespace Impl */
@@ -249,261 +479,9 @@ public:
 namespace Kokkos {
 namespace Impl {
 
-template<>
-class TaskBase< void , void , void > {
-public:
-  enum : int16_t   { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 };
-  enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) };
-};
-
-/** \brief  Base class for task management, access, and execution.
- *
- *  Inheritance structure to allow static_cast from the task root type
- *  and a task's FunctorType.
- *
- *    // Enable a Future to access result data
- *    TaskBase< Space , ResultType , void >
- *      : TaskBase< void , void , void >
- *      { ... };
- *
- *    // Enable a functor to access the base class
- *    TaskBase< Space , ResultType , FunctorType >
- *      : TaskBase< Space , ResultType , void >
- *      , FunctorType
- *      { ... };
- *
- *
- *  States of a task:
- *
- *    Constructing State, NOT IN a linked list
- *      m_wait == 0
- *      m_next == 0
- *
- *    Scheduling transition : Constructing -> Waiting
- *      before:
- *        m_wait == 0
- *        m_next == this task's initial dependence, 0 if none
- *      after:
- *        m_wait == EndTag
- *        m_next == EndTag
- *
- *    Waiting State, IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == next of linked list of tasks
- *
- *    transition : Waiting -> Executing
- *      before:
- *        m_next == EndTag
- *      after::
- *        m_next == LockTag
- *
- *    Executing State, NOT IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == LockTag
- *
- *    Respawn transition : Executing -> Executing-Respawn
- *      before:
- *        m_next == LockTag
- *      after:
- *        m_next == this task's updated dependence, 0 if none
- *
- *    Executing-Respawn State, NOT IN a linked list
- *      m_apply != 0
- *      m_queue != 0
- *      m_ref_count > 0
- *      m_wait == head of linked list of tasks waiting on this task
- *      m_next == this task's updated dependence, 0 if none
- *
- *    transition : Executing -> Complete
- *      before:
- *        m_wait == head of linked list
- *      after:
- *        m_wait == LockTag
- *
- *    Complete State, NOT IN a linked list
- *      m_wait == LockTag: cannot add dependence
- *      m_next == LockTag: not a member of a wait queue
- *
- */
-template< typename ExecSpace >
-class TaskBase< ExecSpace , void , void >
-{
-public:
-
-  enum : int16_t   { TaskTeam   = TaskBase::TaskTeam
-                   , TaskSingle = TaskBase::TaskSingle
-                   , Aggregate  = TaskBase::Aggregate };
-
-  enum : uintptr_t { LockTag = TaskBase::LockTag
-                   , EndTag  = TaskBase::EndTag };
-
-  using execution_space = ExecSpace ;
-  using queue_type      = TaskQueue< execution_space > ;
-
-  template< typename > friend class Kokkos::TaskScheduler ;
-
-  typedef void (* function_type) ( TaskBase * , void * );
-
-  // sizeof(TaskBase) == 48
-
-  function_type  m_apply ;       ///< Apply function pointer
-  queue_type   * m_queue ;       ///< Queue in which this task resides
-  TaskBase     * m_wait ;        ///< Linked list of tasks waiting on this
-  TaskBase     * m_next ;        ///< Waiting linked-list next
-  int32_t        m_ref_count ;   ///< Reference count
-  int32_t        m_alloc_size ;  ///< Allocation size
-  int32_t        m_dep_count ;   ///< Aggregate's number of dependences
-  int16_t        m_task_type ;   ///< Type of task
-  int16_t        m_priority ;    ///< Priority of runnable task
-
-  TaskBase() = delete ;
-  TaskBase( TaskBase && ) = delete ;
-  TaskBase( const TaskBase & ) = delete ;
-  TaskBase & operator = ( TaskBase && ) = delete ;
-  TaskBase & operator = ( const TaskBase & ) = delete ;
-
-  KOKKOS_INLINE_FUNCTION ~TaskBase() = default ;
-
-  // Constructor for a runnable task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( function_type arg_apply
-                    , queue_type  * arg_queue
-                    , TaskBase    * arg_dependence
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_task_type
-                    , int           arg_priority
-                    ) noexcept
-    : m_apply(      arg_apply )
-    , m_queue(      arg_queue )
-    , m_wait( 0 )
-    , m_next(       arg_dependence )
-    , m_ref_count(  arg_ref_count )
-    , m_alloc_size( arg_alloc_size )
-    , m_dep_count( 0 )
-    , m_task_type(  arg_task_type )
-    , m_priority(   arg_priority )
-    {}
-
-  // Constructor for an aggregate task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( queue_type  * arg_queue
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_dep_count
-                    ) noexcept
-    : m_apply( 0 )
-    , m_queue( arg_queue )
-    , m_wait( 0 )
-    , m_next( 0 )
-    , m_ref_count(  arg_ref_count )
-    , m_alloc_size( arg_alloc_size )
-    , m_dep_count(  arg_dep_count )
-    , m_task_type(  Aggregate )
-    , m_priority( 0 )
-    {}
-
-  //----------------------------------------
-
-  KOKKOS_INLINE_FUNCTION
-  TaskBase ** aggregate_dependences()
-    { return reinterpret_cast( this + 1 ); }
-
-  KOKKOS_INLINE_FUNCTION
-  bool requested_respawn()
-    {
-      // This should only be called when a task has finished executing and is
-      // in the transition to either the complete or executing-respawn state.
-      TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag );
-      return lock != m_next;
-    }
-
-  KOKKOS_INLINE_FUNCTION
-  void add_dependence( TaskBase* dep )
-    {
-      // Precondition: lock == m_next
-
-      TaskBase * const lock = (TaskBase *) LockTag ;
-
-      // Assign dependence to m_next.  It will be processed in the subsequent
-      // call to schedule.  Error if the dependence is reset.
-      if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) {
-        Kokkos::abort("TaskScheduler ERROR: resetting task dependence");
-      }
-
-      if ( 0 != dep ) {
-        // The future may be destroyed upon returning from this call
-        // so increment reference count to track this assignment.
-        Kokkos::atomic_increment( &(dep->m_ref_count) );
-      }
-    }
-
-  using get_return_type = void ;
-
-  KOKKOS_INLINE_FUNCTION
-  get_return_type get() const {}
-};
-
-template < typename ExecSpace , typename ResultType >
-class TaskBase< ExecSpace , ResultType , void >
-  : public TaskBase< ExecSpace , void , void >
-{
-private:
-
-  using root_type     = TaskBase ;
-  using function_type = typename root_type::function_type ;
-  using queue_type    = typename root_type::queue_type ;
-
-  static_assert( sizeof(root_type) == 48 , "" );
-
-  TaskBase() = delete ;
-  TaskBase( TaskBase && ) = delete ;
-  TaskBase( const TaskBase & ) = delete ;
-  TaskBase & operator = ( TaskBase && ) = delete ;
-  TaskBase & operator = ( const TaskBase & ) = delete ;
-
-public:
-
-  ResultType   m_result ;
-
-  KOKKOS_INLINE_FUNCTION ~TaskBase() = default ;
-
-  // Constructor for runnable task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( function_type arg_apply
-                    , queue_type  * arg_queue
-                    , root_type   * arg_dependence
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_task_type
-                    , int           arg_priority
-                    )
-    : root_type( arg_apply
-               , arg_queue
-               , arg_dependence
-               , arg_ref_count
-               , arg_alloc_size
-               , arg_task_type
-               , arg_priority
-               )
-    , m_result()
-    {}
-
-  using get_return_type = ResultType const & ;
-
-  KOKKOS_INLINE_FUNCTION
-  get_return_type get() const { return m_result ; }
-};
-
-template< typename ExecSpace , typename ResultType , typename FunctorType >
+template< class ExecSpace , typename ResultType , class FunctorType >
 class TaskBase
-  : public TaskBase< ExecSpace , ResultType , void >
+  : public TaskBase< void , void , void >
   , public FunctorType
 {
 private:
@@ -516,50 +494,31 @@ private:
 
 public:
 
-  using root_type       = TaskBase< ExecSpace , void , void > ;
-  using base_type       = TaskBase< ExecSpace , ResultType , void > ;
-  using specialization  = TaskQueueSpecialization< ExecSpace > ;
-  using function_type   = typename root_type::function_type ;
-  using queue_type      = typename root_type::queue_type ;
-  using member_type     = typename specialization::member_type ;
+  using root_type       = TaskBase< void , void , void > ;
   using functor_type    = FunctorType ;
   using result_type     = ResultType ;
 
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION static
-  void apply_functor
-    ( Type * const task
-    , typename std::enable_if
-        < std::is_same< typename Type::result_type , void >::value
-        , member_type * const
-        >::type member
-    )
-    {
-      using fType = typename Type::functor_type ;
-      static_cast(task)->operator()( *member );
-    }
+  using specialization  = TaskQueueSpecialization< ExecSpace > ;
+  using member_type     = typename specialization::member_type ;
 
-  template< typename Type >
-  KOKKOS_INLINE_FUNCTION static
-  void apply_functor
-    ( Type * const task
-    , typename std::enable_if
-        < ! std::is_same< typename Type::result_type , void >::value
-        , member_type * const
-        >::type member
-    )
-    {
-      using fType = typename Type::functor_type ;
-      static_cast(task)->operator()( *member , task->m_result );
-    }
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor( member_type * const member , void * )
+    { functor_type::operator()( *member ); }
+
+  template< typename T >
+  KOKKOS_INLINE_FUNCTION
+  void apply_functor( member_type * const member
+                    , T           * const result )
+    { functor_type::operator()( *member , *result ); }
 
   KOKKOS_FUNCTION static
   void apply( root_type * root , void * exec )
     {
       TaskBase    * const task   = static_cast< TaskBase * >( root );
       member_type * const member = reinterpret_cast< member_type * >( exec );
+      result_type * const result = TaskResult< result_type >::ptr( task );
 
-      TaskBase::template apply_functor( task , member );
+      task->apply_functor( member , result );
 
       // Task may be serial or team.
       // If team then must synchronize before querying if respawn was requested.
@@ -576,26 +535,9 @@ public:
     }
 
   // Constructor for runnable task
-  KOKKOS_INLINE_FUNCTION
-  constexpr TaskBase( function_type arg_apply
-                    , queue_type  * arg_queue
-                    , root_type   * arg_dependence
-                    , int           arg_ref_count
-                    , int           arg_alloc_size
-                    , int           arg_task_type
-                    , int           arg_priority
-                    , FunctorType && arg_functor
-                    )
-    : base_type( arg_apply
-               , arg_queue
-               , arg_dependence
-               , arg_ref_count
-               , arg_alloc_size
-               , arg_task_type
-               , arg_priority
-               )
-    , functor_type( arg_functor )
-    {}
+  KOKKOS_INLINE_FUNCTION constexpr
+  TaskBase( FunctorType && arg_functor )
+    : root_type() , functor_type( std::move(arg_functor) ) {}
 
   KOKKOS_INLINE_FUNCTION
   ~TaskBase() {}
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
index aee381afad..1974f7e1ca 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
@@ -44,6 +44,8 @@
 #include 
 #if defined( KOKKOS_ENABLE_TASKDAG )
 
+#define KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING 0
+
 namespace Kokkos {
 namespace Impl {
 
@@ -100,9 +102,11 @@ KOKKOS_FUNCTION
 void TaskQueue< ExecSpace >::decrement
   ( TaskQueue< ExecSpace >::task_root_type * task )
 {
-  const int count = Kokkos::atomic_fetch_add(&(task->m_ref_count),-1);
+  task_root_type volatile & t = *task ;
 
-#if 0
+  const int count = Kokkos::atomic_fetch_add(&(t.m_ref_count),-1);
+
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   if ( 1 == count ) {
     printf( "decrement-destroy( 0x%lx { 0x%lx %d %d } )\n"
           , uintptr_t( task )
@@ -114,9 +118,13 @@ void TaskQueue< ExecSpace >::decrement
 #endif
 
   if ( ( 1 == count ) &&
-       ( task->m_next == (task_root_type *) task_root_type::LockTag ) ) {
+       ( t.m_next == (task_root_type *) task_root_type::LockTag ) ) {
     // Reference count is zero and task is complete, deallocate.
-    task->m_queue->deallocate( task , task->m_alloc_size );
+
+    TaskQueue< ExecSpace > * const queue =
+      static_cast< TaskQueue< ExecSpace > * >( t.m_queue );
+
+    queue->deallocate( task , t.m_alloc_size );
   }
   else if ( count <= 1 ) {
     Kokkos::abort("TaskScheduler task has negative reference count or is incomplete" );
@@ -171,7 +179,7 @@ bool TaskQueue< ExecSpace >::push_task
   // Fail the push attempt if the queue is locked;
   // otherwise retry until the push succeeds.
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   printf( "push_task( 0x%lx { 0x%lx } 0x%lx { 0x%lx 0x%lx %d %d %d } )\n"
         , uintptr_t(queue)
         , uintptr_t(*queue)
@@ -186,9 +194,9 @@ bool TaskQueue< ExecSpace >::push_task
   task_root_type * const zero = (task_root_type *) 0 ;
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
 
-  task_root_type * volatile * const next = & task->m_next ;
+  task_root_type * volatile & next = task->m_next ;
 
-  if ( zero != *next ) {
+  if ( zero != next ) {
     Kokkos::abort("TaskQueue::push_task ERROR: already a member of another queue" );
   }
 
@@ -196,9 +204,9 @@ bool TaskQueue< ExecSpace >::push_task
 
   while ( lock != y ) {
 
-    *next = y ;
+    next = y ;
 
-    // Do not proceed until '*next' has been stored.
+    // Do not proceed until 'next' has been stored.
     Kokkos::memory_fence();
 
     task_root_type * const x = y ;
@@ -211,9 +219,9 @@ bool TaskQueue< ExecSpace >::push_task
   // Failed, replace 'task->m_next' value since 'task' remains
   // not a member of a queue.
 
-  *next = zero ;
+  next = zero ;
 
-  // Do not proceed until '*next' has been stored.
+  // Do not proceed until 'next' has been stored.
   Kokkos::memory_fence();
 
   return false ;
@@ -270,11 +278,13 @@ TaskQueue< ExecSpace >::pop_ready_task
       // This thread has exclusive access to
       // the queue and the popped task's m_next.
 
-      *queue = task->m_next ; task->m_next = lock ;
+      task_root_type * volatile & next = task->m_next ;
+
+      *queue = next ; next = lock ;
 
       Kokkos::memory_fence();
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
       printf( "pop_ready_task( 0x%lx 0x%lx { 0x%lx 0x%lx %d %d %d } )\n"
             , uintptr_t(queue)
             , uintptr_t(task)
@@ -323,7 +333,7 @@ void TaskQueue< ExecSpace >::schedule_runnable
   //     task->m_wait == head of linked list (queue)
   //     task->m_next == member of linked list (queue)
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   printf( "schedule_runnable( 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
         , uintptr_t(task)
         , uintptr_t(task->m_wait)
@@ -337,20 +347,22 @@ void TaskQueue< ExecSpace >::schedule_runnable
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
   task_root_type * const end  = (task_root_type *) task_root_type::EndTag ;
 
+  task_root_type volatile & t = *task ;
+
   bool respawn = false ;
 
   //----------------------------------------
 
-  if ( zero == task->m_wait ) {
+  if ( zero == t.m_wait ) {
     // Task in Constructing state
     // - Transition to Waiting state
     // Preconditions:
     // - call occurs exclusively within a single thread
 
-    task->m_wait = end ;
+    t.m_wait = end ;
     // Task in Waiting state
   }
-  else if ( lock != task->m_wait ) {
+  else if ( lock != t.m_wait ) {
     // Task in Executing state with Respawn request
     // - Update dependence
     // - Transition to Waiting state
@@ -373,7 +385,9 @@ void TaskQueue< ExecSpace >::schedule_runnable
 
   // Exclusive access so don't need an atomic exchange
   // task_root_type * dep = Kokkos::atomic_exchange( & task->m_next , zero );
-  task_root_type * dep = task->m_next ; task->m_next = zero ;
+  task_root_type * dep = t.m_next ; t.m_next = zero ;
+
+  Kokkos::memory_fence();
 
   const bool is_ready =
     ( 0 == dep ) || ( ! push_task( & dep->m_wait , task ) );
@@ -398,7 +412,7 @@ void TaskQueue< ExecSpace >::schedule_runnable
     Kokkos::atomic_increment( & m_ready_count );
 
     task_root_type * volatile * const ready_queue =
-      & m_ready[ task->m_priority ][ task->m_task_type ];
+      & m_ready[ t.m_priority ][ t.m_task_type ];
 
     // A push_task fails if the ready queue is locked.
     // A ready queue is only locked during a push or pop;
@@ -441,7 +455,7 @@ void TaskQueue< ExecSpace >::schedule_aggregate
   //     task->m_wait == head of linked list (queue)
   //     task->m_next == member of linked list (queue)
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   printf( "schedule_aggregate( 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
         , uintptr_t(task)
         , uintptr_t(task->m_wait)
@@ -455,18 +469,20 @@ void TaskQueue< ExecSpace >::schedule_aggregate
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
   task_root_type * const end  = (task_root_type *) task_root_type::EndTag ;
 
+  task_root_type volatile & t = *task ;
+
   //----------------------------------------
 
-  if ( zero == task->m_wait ) {
+  if ( zero == t.m_wait ) {
     // Task in Constructing state
     // - Transition to Waiting state
     // Preconditions:
     // - call occurs exclusively within a single thread
 
-    task->m_wait = end ;
+    t.m_wait = end ;
     // Task in Waiting state
   }
-  else if ( lock == task->m_wait ) {
+  else if ( lock == t.m_wait ) {
     // Task in Complete state
     Kokkos::abort("TaskQueue::schedule_aggregate ERROR: task is complete");
   }
@@ -477,14 +493,14 @@ void TaskQueue< ExecSpace >::schedule_aggregate
   // (1) created or
   // (2) being removed from a completed task's wait list.
 
-  task_root_type ** const aggr = task->aggregate_dependences();
+  task_root_type * volatile * const aggr = t.aggregate_dependences();
 
   // Assume the 'when_all' is complete until a dependence is
   // found that is not complete.
 
   bool is_complete = true ;
 
-  for ( int i = task->m_dep_count ; 0 < i && is_complete ; ) {
+  for ( int i = t.m_dep_count ; 0 < i && is_complete ; ) {
 
     --i ;
 
@@ -523,7 +539,7 @@ void TaskQueue< ExecSpace >::schedule_aggregate
     // Complete the when_all 'task' to schedule other tasks
     // that are waiting for the when_all 'task' to complete.
 
-    task->m_next = lock ;
+    t.m_next = lock ;
 
     complete( task );
 
@@ -573,7 +589,7 @@ void TaskQueue< ExecSpace >::complete
   task_root_type * const lock = (task_root_type *) task_root_type::LockTag ;
   task_root_type * const end  = (task_root_type *) task_root_type::EndTag ;
 
-#if 0
+#if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
   printf( "complete( 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
         , uintptr_t(task)
         , uintptr_t(task->m_wait)
@@ -584,11 +600,13 @@ void TaskQueue< ExecSpace >::complete
   fflush( stdout );
 #endif
 
-  const bool runnable = task_root_type::Aggregate != task->m_task_type ;
+  task_root_type volatile & t = *task ;
+
+  const bool runnable = task_root_type::Aggregate != t.m_task_type ;
 
   //----------------------------------------
 
-  if ( runnable && lock != task->m_next ) {
+  if ( runnable && lock != t.m_next ) {
     // Is a runnable task has finished executing and requested respawn.
     // Schedule the task for subsequent execution.
 
@@ -607,7 +625,7 @@ void TaskQueue< ExecSpace >::complete
     // Stop other tasks from adding themselves to this task's wait queue
     // by locking the head of this task's wait queue.
 
-    task_root_type * x = Kokkos::atomic_exchange( & task->m_wait , lock );
+    task_root_type * x = Kokkos::atomic_exchange( & t.m_wait , lock );
 
     if ( x != (task_root_type *) lock ) {
 
@@ -627,9 +645,13 @@ void TaskQueue< ExecSpace >::complete
         // Have exclusive access to 'x' until it is scheduled
         // Set x->m_next = zero  <=  no dependence, not a respawn
 
-        task_root_type * const next = x->m_next ; x->m_next = 0 ;
+        task_root_type volatile & vx = *x ;
 
-        if ( task_root_type::Aggregate != x->m_task_type ) {
+        task_root_type * const next = vx.m_next ; vx.m_next = 0 ;
+
+        Kokkos::memory_fence();
+
+        if ( task_root_type::Aggregate != vx.m_task_type ) {
           schedule_runnable( x );
         }
         else {
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
index c55636b64e..ed1a71bea7 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -47,7 +47,6 @@
 #include 
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template< class DataType , class ArrayLayout , class V , size_t N , class P >
@@ -94,13 +93,12 @@ public:
   typedef typename ViewDataType< non_const_scalar_type , array_scalar_dimension >::type  non_const_scalar_array_type ;
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  View mapping for non-specialized data type and standard layout */
@@ -597,7 +595,7 @@ public:
     }
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp
index 6381aee468..f32c6bb2ee 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewCtor.hpp
@@ -96,6 +96,27 @@ struct is_view_label< const char[N] > : public std::true_type {};
 template< typename ... P >
 struct ViewCtorProp ;
 
+// Forward declare
+template< typename Specialize , typename T >
+struct CommonViewAllocProp ;
+
+/* Common value_type stored as ViewCtorProp
+ */
+template< typename Specialize , typename T >
+struct ViewCtorProp< void , CommonViewAllocProp >
+{
+  ViewCtorProp() = default ;
+  ViewCtorProp( const ViewCtorProp & ) = default ;
+  ViewCtorProp & operator = ( const ViewCtorProp & ) = default ;
+
+  using type = CommonViewAllocProp ;
+
+  ViewCtorProp( const type & arg ) : value( arg ) {}
+  ViewCtorProp( type && arg ) : value( arg ) {}
+
+  type value ;
+};
+
 /*  std::integral_constant are dummy arguments
  *  that avoid duplicate base class errors
  */
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index 900bd88f1c..d346f9e639 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -62,7 +62,6 @@
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template< unsigned I , size_t ... Args >
@@ -250,7 +249,7 @@ struct ViewDimensionAssignable< ViewDimension< DstArgs ... >
 
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -266,14 +265,11 @@ struct ALL_t {
 }} // namespace Kokkos::Impl
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
-using Kokkos::Impl::ALL_t ;
-
 template< class T >
 struct is_integral_extent_type
-{ enum { value = std::is_same::value ? 1 : 0 }; };
+{ enum { value = std::is_same::value ? 1 : 0 }; };
 
 template< class iType >
 struct is_integral_extent_type< std::pair >
@@ -314,10 +310,10 @@ struct SubviewLegalArgsCompileTime;
 
 template
 struct SubviewLegalArgsCompileTime {
-  enum { value      =(((CurrentArg==RankDest-1) && (Kokkos::Experimental::Impl::is_integral_extent_type::value)) ||
+  enum { value      =(((CurrentArg==RankDest-1) && (Kokkos::Impl::is_integral_extent_type::value)) ||
                       ((CurrentArg>=RankDest) && (std::is_integral::value)) ||
                       ((CurrentArg::value)) ||
-                      ((CurrentArg==0) && (Kokkos::Experimental::Impl::is_integral_extent_type::value))
+                      ((CurrentArg==0) && (Kokkos::Impl::is_integral_extent_type::value))
                      ) && (SubviewLegalArgsCompileTime::value)};
 };
 
@@ -331,7 +327,7 @@ struct SubviewLegalArgsCompileTime
 struct SubviewLegalArgsCompileTime {
-  enum { value      =(((CurrentArg==RankSrc-RankDest) && (Kokkos::Experimental::Impl::is_integral_extent_type::value)) ||
+  enum { value      =(((CurrentArg==RankSrc-RankDest) && (Kokkos::Impl::is_integral_extent_type::value)) ||
                       ((CurrentArg::value)) ||
                       ((CurrentArg>=RankSrc-RankDest) && (std::is_same::value))
                      ) && (SubviewLegalArgsCompileTime::value)};
@@ -403,7 +399,7 @@ private:
   bool set( unsigned domain_rank
           , unsigned range_rank
           , const ViewDimension< DimArgs ... > & dim
-          , const Kokkos::Experimental::Impl::ALL_t
+          , const Kokkos::Impl::ALL_t
           , Args ... args )
     {
       m_begin[  domain_rank ] = 0 ;
@@ -519,7 +515,7 @@ private:
             , unsigned domain_rank
             , unsigned range_rank
             , const ViewDimension< DimArgs ... > & dim
-            , const Kokkos::Experimental::Impl::ALL_t
+            , const Kokkos::Impl::ALL_t
             , Args ... args ) const
     {
       const int n = std::min( buf_len ,
@@ -670,13 +666,12 @@ public:
     { return unsigned(i) < InternalRangeRank ? m_index[i] : ~0u ; }
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  Given a value type and dimension generate the View data type */
@@ -814,13 +809,12 @@ public:
   typedef non_const_type  non_const_scalar_array_type ;
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 template < class Dimension , class Layout , typename Enable = void >
@@ -1228,14 +1222,14 @@ private:
 
     // If memory alignment is a multiple of the trivial scalar size then attempt to align.
     enum { align = 0 != TrivialScalarSize && 0 == mod ? div : 0 };
-    enum { div_ok = div ? div : 1 }; // To valid modulo zero in constexpr
+    enum { div_ok = (div != 0) ? div : 1 }; // To valid modulo zero in constexpr
 
     KOKKOS_INLINE_FUNCTION
     static constexpr size_t stride( size_t const N )
-      {
-        return ( align && ( Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align < N ) && ( N % div_ok ) )
-               ? N + align - ( N % div_ok ) : N ;
-      }
+    {
+      return ( (align != 0) && ((Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align) < N) && ((N % div_ok) != 0) )
+             ? N + align - ( N % div_ok ) : N ;
+    }
   };
 
 public:
@@ -1707,12 +1701,12 @@ private:
 
     // If memory alignment is a multiple of the trivial scalar size then attempt to align.
     enum { align = 0 != TrivialScalarSize && 0 == mod ? div : 0 };
-    enum { div_ok = div ? div : 1 }; // To valid modulo zero in constexpr
+    enum { div_ok = (div != 0) ? div : 1 }; // To valid modulo zero in constexpr
 
     KOKKOS_INLINE_FUNCTION
     static constexpr size_t stride( size_t const N )
     {
-      return ( align && ( Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align < N ) && ( N % div_ok ) )
+      return ( (align != 0) && ((Kokkos::Impl::MEMORY_ALIGNMENT_THRESHOLD * align) < N) && ((N % div_ok) != 0) )
              ? N + align - ( N % div_ok ) : N ;
     }
   };
@@ -2225,13 +2219,12 @@ public:
     {}
 };
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 /** \brief  ViewDataHandle provides the type of the 'data handle' which the view
@@ -2422,13 +2415,12 @@ struct ViewDataHandle< Traits ,
     return handle_type( arg_data_ptr + offset );
   }
 };
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 //----------------------------------------------------------------------------
@@ -2451,8 +2443,9 @@ template< class ExecSpace , class ValueType >
 struct ViewValueFunctor< ExecSpace , ValueType , false /* is_scalar */ >
 {
   typedef Kokkos::RangePolicy< ExecSpace > PolicyType ;
+  typedef typename ExecSpace::execution_space Exec;
 
-  ExecSpace   space ;
+  Exec        space ;
   ValueType * ptr ;
   size_t      n ;
   bool        destroy ;
@@ -2597,6 +2590,9 @@ private:
 
 public:
 
+  typedef void printable_label_typedef;
+  enum { is_managed = Traits::is_managed };
+
   //----------------------------------------
   // Domain dimensions
 
@@ -2944,7 +2940,7 @@ public:
           Kokkos::abort("View Assignment: trying to assign runtime dimension to non matching compile time dimension.");
       }
       dst.m_offset = dst_offset_type( src.m_offset );
-      dst.m_handle = Kokkos::Experimental::Impl::ViewDataHandle< DstTraits >::assign( src.m_handle , src_track );
+      dst.m_handle = Kokkos::Impl::ViewDataHandle< DstTraits >::assign( src.m_handle , src_track );
     }
 };
 
@@ -3102,7 +3098,7 @@ public:
 
 //----------------------------------------------------------------------------
 
-}}} // namespace Kokkos::Experimental::Impl
+}} // namespace Kokkos::Impl
 
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
@@ -3151,6 +3147,77 @@ void view_error_operator_bounds
   view_error_operator_bounds(buf+n,len-n,map,args...);
 }
 
+#if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
+/* Check #3: is the View managed as determined by the MemoryTraits? */
+template< class MapType,
+  bool is_managed = (MapType::is_managed != 0) >
+struct OperatorBoundsErrorOnDevice;
+
+template< class MapType >
+struct OperatorBoundsErrorOnDevice< MapType, false > {
+KOKKOS_INLINE_FUNCTION
+static void run(MapType const&) {
+  Kokkos::abort("View bounds error");
+}
+};
+
+template< class MapType >
+struct OperatorBoundsErrorOnDevice< MapType, true > {
+KOKKOS_INLINE_FUNCTION
+static void run(MapType const& map) {
+  char const* const user_alloc_start = reinterpret_cast(map.data());
+  char const* const header_start = user_alloc_start - sizeof(SharedAllocationHeader);
+  SharedAllocationHeader const* const header =
+    reinterpret_cast(header_start);
+  char const* const label = header->label();
+  enum { LEN = 128 };
+  char msg[LEN];
+  char const* const first_part = "View bounds error of view ";
+  char* p = msg;
+  char* const end = msg + LEN - 1;
+  for (char const* p2 = first_part; (*p2 != '\0') && (p < end); ++p, ++p2) {
+    *p = *p2;
+  }
+  for (char const* p2 = label; (*p2 != '\0') && (p < end); ++p, ++p2) {
+    *p = *p2;
+  }
+  *p = '\0';
+  Kokkos::abort(msg);
+}
+};
+
+/* Check #2: does the ViewMapping have the printable_label_typedef defined?
+   See above that only the non-specialized standard-layout ViewMapping has
+   this defined by default.
+   The existence of this typedef indicates the existence of MapType::is_managed */
+template< class T, class Enable = void >
+struct has_printable_label_typedef : public std::false_type {};
+
+template
+struct has_printable_label_typedef<
+  T, typename enable_if_type::type>
+  : public std::true_type
+{};
+
+template< class MapType >
+KOKKOS_INLINE_FUNCTION
+void operator_bounds_error_on_device(
+    MapType const&,
+    std::false_type) {
+  Kokkos::abort("View bounds error");
+}
+
+template< class MapType >
+KOKKOS_INLINE_FUNCTION
+void operator_bounds_error_on_device(
+    MapType const& map,
+    std::true_type) {
+  OperatorBoundsErrorOnDevice< MapType >::run(map);
+}
+
+#endif // ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
+
 template< class MemorySpace , class MapType , class ... Args >
 KOKKOS_INLINE_FUNCTION
 void view_verify_operator_bounds
@@ -3166,7 +3233,17 @@ void view_verify_operator_bounds
     view_error_operator_bounds<0>( buffer + n , LEN - n , map , args ... );
     Kokkos::Impl::throw_runtime_exception(std::string(buffer));
 #else
-    Kokkos::abort("View bounds error");
+    /* Check #1: is there a SharedAllocationRecord?
+       (we won't use it, but if its not there then there isn't
+        a corresponding SharedAllocationHeader containing a label).
+       This check should cover the case of Views that don't
+       have the Unmanaged trait but were initialized by pointer. */
+    if (tracker.has_record()) {
+      operator_bounds_error_on_device(
+          map, has_printable_label_typedef());
+    } else {
+      Kokkos::abort("View bounds error");
+    }
 #endif
   }
 }
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
index ecbcf72fe0..5a8600e0ae 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
@@ -1,13 +1,13 @@
 /*
 //@HEADER
 // ************************************************************************
-// 
+//
 //                        Kokkos v. 2.0
 //              Copyright (2014) Sandia Corporation
-// 
+//
 // Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
 // the U.S. Government retains certain rights in this software.
-// 
+//
 // Redistribution and use in source and binary forms, with or without
 // modification, are permitted provided that the following conditions are
 // met:
@@ -36,7 +36,7 @@
 // SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 //
 // Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-// 
+//
 // ************************************************************************
 //@HEADER
 */
@@ -48,7 +48,6 @@
 //----------------------------------------------------------------------------
 
 namespace Kokkos {
-namespace Experimental {
 namespace Impl {
 
 // View mapping for rank two tiled array
@@ -195,11 +194,9 @@ struct ViewMapping
 };
 
 } /* namespace Impl */
-} /* namespace Experimental */
 } /* namespace Kokkos */
 
 namespace Kokkos {
-namespace Experimental {
 
 template< typename T , unsigned N0 , unsigned N1 , class ... P >
 KOKKOS_INLINE_FUNCTION
@@ -217,7 +214,6 @@ tile_subview( const Kokkos::View,P...> &
     ( src , SrcLayout() , i_tile0 , i_tile1 );
 }
 
-} /* namespace Experimental */
 } /* namespace Kokkos */
 
 //----------------------------------------------------------------------------
diff --git a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp b/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
deleted file mode 100644
index 101b714fcd..0000000000
--- a/lib/kokkos/core/src/impl/Kokkos_spinwait.cpp
+++ /dev/null
@@ -1,183 +0,0 @@
-/*
-//@HEADER
-// ************************************************************************
-//
-//                        Kokkos v. 2.0
-//              Copyright (2014) Sandia Corporation
-//
-// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
-// the U.S. Government retains certain rights in this software.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-// 1. Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//
-// 2. Redistributions in binary form must reproduce the above copyright
-// notice, this list of conditions and the following disclaimer in the
-// documentation and/or other materials provided with the distribution.
-//
-// 3. Neither the name of the Corporation nor the names of the
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
-// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
-// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
-// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
-// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
-// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
-// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
-// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
-// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
-// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
-//
-// ************************************************************************
-//@HEADER
-*/
-
-#include 
-#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
-
-#include 
-
-#include 
-#include 
-
-/*--------------------------------------------------------------------------*/
-
-#if !defined( _WIN32 )
-  #if defined( KOKKOS_ENABLE_ASM )
-    #if defined( __arm__ ) || defined( __aarch64__ )
-      /* No-operation instruction to idle the thread. */
-      #define KOKKOS_INTERNAL_PAUSE
-    #else
-      /* Pause instruction to prevent excess processor bus usage */
-      #define KOKKOS_INTERNAL_PAUSE   asm volatile("pause\n":::"memory")
-    #endif
-    #define KOKKOS_INTERNAL_NOP2    asm volatile("nop\n" "nop\n")
-    #define KOKKOS_INTERNAL_NOP4    KOKKOS_INTERNAL_NOP2;  KOKKOS_INTERNAL_NOP2
-    #define KOKKOS_INTERNAL_NOP8    KOKKOS_INTERNAL_NOP4;  KOKKOS_INTERNAL_NOP4;
-    #define KOKKOS_INTERNAL_NOP16   KOKKOS_INTERNAL_NOP8;  KOKKOS_INTERNAL_NOP8;
-    #define KOKKOS_INTERNAL_NOP32   KOKKOS_INTERNAL_NOP16; KOKKOS_INTERNAL_NOP16;
-    namespace {
-    inline void kokkos_internal_yield( const unsigned i ) noexcept {
-      switch (Kokkos::Impl::bit_scan_reverse((i >> 2)+1u)) {
-      case 0u:  KOKKOS_INTERNAL_NOP2;  break;
-      case 1u:  KOKKOS_INTERNAL_NOP4;  break;
-      case 2u:  KOKKOS_INTERNAL_NOP8;  break;
-      case 3u:  KOKKOS_INTERNAL_NOP16; break;
-      default: KOKKOS_INTERNAL_NOP32;
-      }
-      KOKKOS_INTERNAL_PAUSE;
-    }
-    }
-  #else
-    #include 
-    namespace {
-    inline void kokkos_internal_yield( const unsigned ) noexcept {
-      sched_yield();
-    }
-    }
-  #endif
-#else // defined( _WIN32 )
-  #if defined ( KOKKOS_ENABLE_WINTHREAD )
-    #include 
-    namespace {
-    inline void kokkos_internal_yield( const unsigned ) noexcept {
-      Sleep(0);
-    }
-    }
-  #elif defined( _MSC_VER )
-    #define NOMINMAX
-    #include 
-    #include 
-    namespace {
-    inline void kokkos_internal_yield( const unsigned ) noexcept {
-      YieldProcessor();
-    }
-    }
-  #else
-    #define KOKKOS_INTERNAL_PAUSE   __asm__ __volatile__("pause\n":::"memory")
-    #define KOKKOS_INTERNAL_NOP2    __asm__ __volatile__("nop\n" "nop")
-    #define KOKKOS_INTERNAL_NOP4    KOKKOS_INTERNAL_NOP2;  KOKKOS_INTERNAL_NOP2
-    #define KOKKOS_INTERNAL_NOP8    KOKKOS_INTERNAL_NOP4;  KOKKOS_INTERNAL_NOP4;
-    #define KOKKOS_INTERNAL_NOP16   KOKKOS_INTERNAL_NOP8;  KOKKOS_INTERNAL_NOP8;
-    #define KOKKOS_INTERNAL_NOP32   KOKKOS_INTERNAL_NOP16; KOKKOS_INTERNAL_NOP16;
-    namespace {
-    inline void kokkos_internal_yield( const unsigned i ) noexcept {
-      switch (Kokkos::Impl::bit_scan_reverse((i >> 2)+1u)) {
-      case 0:  KOKKOS_INTERNAL_NOP2;  break;
-      case 1:  KOKKOS_INTERNAL_NOP4;  break;
-      case 2:  KOKKOS_INTERNAL_NOP8;  break;
-      case 3:  KOKKOS_INTERNAL_NOP16; break;
-      default: KOKKOS_INTERNAL_NOP32;
-      }
-      KOKKOS_INTERNAL_PAUSE;
-    }
-    }
-  #endif
-#endif
-
-
-/*--------------------------------------------------------------------------*/
-
-namespace Kokkos {
-namespace Impl {
-
-void spinwait_while_equal( volatile int32_t & flag , const int32_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value == flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-void spinwait_until_equal( volatile int32_t & flag , const int32_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value != flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-void spinwait_while_equal( volatile int64_t & flag , const int64_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value == flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-void spinwait_until_equal( volatile int64_t & flag , const int64_t value )
-{
-  Kokkos::store_fence();
-  unsigned i = 0;
-  while ( value != flag ) {
-    kokkos_internal_yield(i);
-    ++i;
-  }
-  Kokkos::load_fence();
-}
-
-} /* namespace Impl */
-} /* namespace Kokkos */
-
-#else
-void KOKKOS_CORE_SRC_IMPL_SPINWAIT_PREVENT_LINK_ERROR() {}
-#endif
-
diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt
index 5d6f25ac95..475b6bb48a 100644
--- a/lib/kokkos/core/unit_test/CMakeLists.txt
+++ b/lib/kokkos/core/unit_test/CMakeLists.txt
@@ -57,6 +57,7 @@ IF(Kokkos_ENABLE_Serial)
       serial/TestSerial_ViewMapping_b.cpp
       serial/TestSerial_ViewMapping_subview.cpp
       serial/TestSerial_ViewOfClass.cpp
+      serial/TestSerial_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -102,6 +103,7 @@ IF(Kokkos_ENABLE_Pthread)
       threads/TestThreads_ViewMapping_b.cpp
       threads/TestThreads_ViewMapping_subview.cpp
       threads/TestThreads_ViewOfClass.cpp
+      threads/TestThreads_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -147,6 +149,8 @@ IF(Kokkos_ENABLE_OpenMP)
       openmp/TestOpenMP_ViewMapping_b.cpp
       openmp/TestOpenMP_ViewMapping_subview.cpp
       openmp/TestOpenMP_ViewOfClass.cpp
+      openmp/TestOpenMP_WorkGraph.cpp
+      openmp/TestOpenMP_UniqueToken.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -237,6 +241,7 @@ IF(Kokkos_ENABLE_Cuda)
       cuda/TestCuda_ViewMapping_b.cpp
       cuda/TestCuda_ViewMapping_subview.cpp
       cuda/TestCuda_ViewOfClass.cpp
+      cuda/TestCuda_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
     FAIL_REGULAR_EXPRESSION "  FAILED  "
@@ -253,6 +258,7 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST(
     default/TestDefaultDeviceType_b.cpp
     default/TestDefaultDeviceType_c.cpp
     default/TestDefaultDeviceType_d.cpp
+    default/TestDefaultDeviceTypeResize.cpp
   COMM serial mpi
   NUM_MPI_PROCS 1
   FAIL_REGULAR_EXPRESSION "  FAILED  "
diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile
index 41f192a486..c877aa7dd2 100644
--- a/lib/kokkos/core/unit_test/Makefile
+++ b/lib/kokkos/core/unit_test/Makefile
@@ -62,8 +62,9 @@ endif
 	OBJ_CUDA += TestCuda_TeamReductionScan.o
 	OBJ_CUDA += TestCuda_Other.o
 	OBJ_CUDA += TestCuda_MDRange.o
-	OBJ_CUDA += TestCuda_Task.o
+	OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o
 	OBJ_CUDA += TestCuda_Spaces.o
+	OBJ_CUDA += TestCuda_UniqueToken.o
 	
 	TARGETS += KokkosCore_UnitTest_Cuda
 
@@ -121,7 +122,8 @@ endif
 	OBJ_OPENMP += TestOpenMP_TeamReductionScan.o
 	OBJ_OPENMP += TestOpenMP_Other.o
 	OBJ_OPENMP += TestOpenMP_MDRange.o
-	OBJ_OPENMP += TestOpenMP_Task.o
+	OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o
+	OBJ_OPENMP += TestOpenMP_UniqueToken.o
 	
 	TARGETS += KokkosCore_UnitTest_OpenMP
 
@@ -208,7 +210,7 @@ endif
         OBJ_SERIAL += TestSerial_TeamReductionScan.o
         OBJ_SERIAL += TestSerial_Other.o
         OBJ_SERIAL += TestSerial_MDRange.o
-        OBJ_SERIAL += TestSerial_Task.o
+        OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o
 	
 	TARGETS += KokkosCore_UnitTest_Serial
 
diff --git a/lib/kokkos/core/unit_test/TestAggregate.hpp b/lib/kokkos/core/unit_test/TestAggregate.hpp
index 6896a27bfb..87440c36be 100644
--- a/lib/kokkos/core/unit_test/TestAggregate.hpp
+++ b/lib/kokkos/core/unit_test/TestAggregate.hpp
@@ -58,7 +58,7 @@ template< class DeviceType >
 void TestViewAggregate()
 {
   typedef Kokkos::Array< double, 32 >  value_type;
-  typedef Kokkos::Experimental::Impl::ViewDataAnalysis< value_type *, Kokkos::LayoutLeft, value_type > analysis_1d;
+  typedef Kokkos::Impl::ViewDataAnalysis< value_type *, Kokkos::LayoutLeft, value_type > analysis_1d;
 
   static_assert( std::is_same< typename analysis_1d::specialize, Kokkos::Array<> >::value, "" );
 
diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
index 401da58a58..68864c8d66 100644
--- a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
+++ b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp
@@ -186,6 +186,21 @@ void check_correct_initialization( const Kokkos::InitArguments & argstruct ) {
   // Figure out the number of threads the HostSpace ExecutionSpace should have initialized to.
   int expected_nthreads = argstruct.num_threads;
 
+#ifdef KOKKOS_ENABLE_OPENMP
+  if ( std::is_same< Kokkos::HostSpace::execution_space, Kokkos::OpenMP >::value ) {
+    // use openmp default num threads
+    if ( expected_nthreads < 0 || ( expected_nthreads == 0 && !Kokkos::hwloc::available() ) ) {
+      expected_nthreads = omp_get_max_threads();
+    }
+    // use hwloc if available
+    else if ( expected_nthreads == 0 && Kokkos::hwloc::available() ) {
+      expected_nthreads = Kokkos::hwloc::get_available_numa_count()
+                        * Kokkos::hwloc::get_available_cores_per_numa()
+                        * Kokkos::hwloc::get_available_threads_per_core();
+    }
+  }
+#endif
+
   if ( expected_nthreads < 1 ) {
     if ( Kokkos::hwloc::available() ) {
       expected_nthreads = Kokkos::hwloc::get_available_numa_count()
@@ -193,12 +208,6 @@ void check_correct_initialization( const Kokkos::InitArguments & argstruct ) {
                         * Kokkos::hwloc::get_available_threads_per_core();
     }
     else {
-#ifdef KOKKOS_ENABLE_OPENMP
-      if ( std::is_same< Kokkos::HostSpace::execution_space, Kokkos::OpenMP >::value ) {
-        expected_nthreads = omp_get_max_threads();
-      }
-      else
-#endif
         expected_nthreads = 1;
     }
 
diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp
index 091591bcbf..f579ddf02c 100644
--- a/lib/kokkos/core/unit_test/TestMDRange.hpp
+++ b/lib/kokkos/core/unit_test/TestMDRange.hpp
@@ -51,6 +51,180 @@ namespace Test {
 
 namespace {
 
+template 
+struct TestMDRange_ReduceArray_2D {
+
+  using DataType       = int;
+  using ViewType_2     = typename Kokkos::View< DataType**, ExecSpace >;
+  using HostViewType_2 = typename ViewType_2::HostMirror;
+
+  ViewType_2 input_view;
+
+  using scalar_type = double;
+  using value_type = scalar_type[];
+  const unsigned value_count;
+
+  TestMDRange_ReduceArray_2D( const int N0, const int N1, const unsigned array_size ) 
+    : input_view( "input_view", N0, N1 ) 
+    , value_count( array_size )
+  {}
+
+  KOKKOS_INLINE_FUNCTION
+  void init( scalar_type dst[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+      dst[i] = 0.0;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile scalar_type dst[],
+             const volatile scalar_type src[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+        dst[i] += src[i];
+    }
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j ) const
+  {
+    input_view( i, j ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, value_type lsum ) const
+  {
+    lsum[0] += input_view( i, j ) * 2; //+=6 each time if InitTag => N0*N1*6
+    lsum[1] += input_view( i, j ) ;    //+=3 each time if InitTag => N0*N1*3
+  }
+
+  // tagged operators
+  struct InitTag {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j ) const
+  {
+    input_view( i, j ) = 3;
+  }
+
+  static void test_arrayreduce2( const int N0, const int N1 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType, InitTag > range_type_init;
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type_init range_init( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
+      range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
+
+      const unsigned array_size = 2;
+
+      TestMDRange_ReduceArray_2D functor( N0, N1, array_size );
+
+      parallel_for( range_init, functor ); // Init the view to 3's
+
+      double sums[ array_size ];
+      parallel_reduce( range, functor, sums );
+
+      // Check output
+      //printf("Array Reduce result. N0 = %d  N1 = %d  N0*N1 = %d  sums[0] = %lf  sums[1] = %lf \n", N0, N1, N0*N1, sums[0], sums[1]);
+
+      ASSERT_EQ( sums[0], 6 * N0 * N1 );
+      ASSERT_EQ( sums[1], 3 * N0 * N1 );
+    }
+  }
+};
+
+template 
+struct TestMDRange_ReduceArray_3D {
+
+  using DataType       = int;
+  using ViewType_3     = typename Kokkos::View< DataType***, ExecSpace >;
+  using HostViewType_3 = typename ViewType_3::HostMirror;
+
+  ViewType_3 input_view;
+
+  using scalar_type = double;
+  using value_type = scalar_type[];
+  const unsigned value_count;
+
+  TestMDRange_ReduceArray_3D( const int N0, const int N1, const int N2, const unsigned array_size ) 
+    : input_view( "input_view", N0, N1, N2 ) 
+    , value_count( array_size )
+  {}
+
+  KOKKOS_INLINE_FUNCTION
+  void init( scalar_type dst[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+      dst[i] = 0.0;
+    }
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void join( volatile scalar_type dst[],
+             const volatile scalar_type src[] ) const
+  {
+    for ( unsigned i = 0; i < value_count; ++i ) {
+        dst[i] += src[i];
+    }
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k ) const
+  {
+    input_view( i, j, k ) = 1;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const int i, const int j, const int k, value_type lsum ) const
+  {
+    lsum[0] += input_view( i, j, k ) * 2; //+=6 each time if InitTag => N0*N1*N2*6
+    lsum[1] += input_view( i, j, k ) ;    //+=3 each time if InitTag => N0*N1*N2*3
+  }
+
+  // tagged operators
+  struct InitTag {};
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k ) const
+  {
+    input_view( i, j, k ) = 3;
+  }
+
+  static void test_arrayreduce3( const int N0, const int N1, const int N2 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType, InitTag > range_type_init;
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type_init range_init( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
+      range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
+
+      const unsigned array_size = 2;
+
+      TestMDRange_ReduceArray_3D functor( N0, N1, N2, array_size );
+
+      parallel_for( range_init, functor ); // Init the view to 3's
+
+      double sums[ array_size ];
+      parallel_reduce( range, functor, sums );
+
+      ASSERT_EQ( sums[0], 6 * N0 * N1 * N2 );
+      ASSERT_EQ( sums[1], 3 * N0 * N1 * N2 );
+    }
+  }
+};
+
+
 template 
 struct TestMDRange_2D {
   using DataType     = int;
@@ -58,6 +232,7 @@ struct TestMDRange_2D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_2D( const DataType N0, const DataType N1 ) : input_view( "input_view", N0, N1 ) {}
 
@@ -68,7 +243,7 @@ struct TestMDRange_2D {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( const int i, const int j, double &lsum ) const
+  void operator()( const int i, const int j, value_type &lsum ) const
   {
     lsum += input_view( i, j ) * 2;
   }
@@ -81,6 +256,13 @@ struct TestMDRange_2D {
     input_view( i, j ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, value_type &lsum ) const
+  {
+    lsum += input_view( i, j ) * 3;
+  }
+
   static void test_reduce2( const int N0, const int N1 )
   {
     using namespace Kokkos::Experimental;
@@ -94,13 +276,85 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
 
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0 }}, {{ N0, N1 }}, {{ 3, 3 }} );
+
+      TestMDRange_2D functor( N0, N1 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 );
+    }
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0 }}, {{ N0, N1 }}, {{ 3, 3 }} );
+
+      TestMDRange_2D functor( N0, N1 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 2, 4 } } );
+
+      TestMDRange_2D functor( N0, N1 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      {
+        if ( h_view( i, j ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_for3; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 );
+    }
+
     {
       typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<2, Iterate::Default, Iterate::Default>, Kokkos::IndexType > range_type;
       typedef typename range_type::tile_type tile_type;
@@ -110,9 +364,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -126,9 +380,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -142,9 +396,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -158,9 +412,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -174,9 +428,9 @@ struct TestMDRange_2D {
 
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 );
     }
@@ -194,7 +448,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -223,7 +477,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -251,7 +505,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -280,7 +534,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -309,7 +563,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 4, 4 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -338,7 +592,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 3, 3 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -367,7 +621,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 7, 7 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -396,7 +650,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 16, 16 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -425,7 +679,7 @@ struct TestMDRange_2D {
       range_type range( point_type{ { 0, 0 } }, point_type{ { N0, N1 } }, tile_type{ { 5, 16 } } );
       TestMDRange_2D functor( N0, N1 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -455,6 +709,7 @@ struct TestMDRange_3D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_3D( const DataType N0, const DataType N1, const DataType N2 ) : input_view( "input_view", N0, N1, N2 ) {}
 
@@ -478,6 +733,13 @@ struct TestMDRange_3D {
     input_view( i, j, k ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k ) * 3;
+  }
+
   static void test_reduce3( const int N0, const int N1, const int N2 )
   {
     using namespace Kokkos::Experimental;
@@ -491,13 +753,86 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
 
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0 }}, {{ N0, N1, N2 }}, {{ 3, 3, 3 }} );
+
+      TestMDRange_3D functor( N0, N1, N2 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
+    }
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0 }}, {{ N0, N1, N2 }}, {{ 3, 3, 3 }} );
+
+      TestMDRange_3D functor( N0, N1, N2 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 2, 4, 6 } } );
+
+      TestMDRange_3D functor( N0, N1, N2 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      {
+        if ( h_view( i, j, k ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_for3; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 );
+    }
+
     {
       typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<3, Iterate::Default, Iterate::Default >, Kokkos::IndexType > range_type;
       typedef typename range_type::tile_type tile_type;
@@ -507,9 +842,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -523,9 +858,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -539,9 +874,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -555,9 +890,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -571,9 +906,9 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
       double sum = 0.0;
-      md_parallel_reduce( range, functor, sum );
+      parallel_reduce( range, functor, sum );
 
       ASSERT_EQ( sum, 2 * N0 * N1 * N2 );
     }
@@ -590,7 +925,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -620,7 +955,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -651,7 +986,7 @@ struct TestMDRange_3D {
 
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -681,7 +1016,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 3, 3 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -711,7 +1046,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 2, 4, 2 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -741,7 +1076,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 3, 5, 7 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -771,7 +1106,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 8, 8, 8 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -801,7 +1136,7 @@ struct TestMDRange_3D {
       range_type range( point_type{ { 0, 0, 0 } }, point_type{ { N0, N1, N2 } }, tile_type{ { 2, 4, 2 } } );
       TestMDRange_3D functor( N0, N1, N2 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -832,6 +1167,7 @@ struct TestMDRange_4D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_4D( const DataType N0, const DataType N1, const DataType N2, const DataType N3 ) : input_view( "input_view", N0, N1, N2, N3 ) {}
 
@@ -855,6 +1191,191 @@ struct TestMDRange_4D {
     input_view( i, j, k, l ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, const int l, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k, l ) * 3;
+  }
+
+  static void test_reduce4( const int N0, const int N1, const int N2, const int N3 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 3, 3, 3, 3 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0 }}, {{ N0, N1, N2, N3 }}, {{ 3, 3, 3, 3 }} );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0 }}, {{ N0, N1, N2, N3 }}, {{ 3, 3, 3, 3 }} );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      for ( int l = 0; l < N3; ++l )
+      {
+        if ( h_view( i, j, k, l ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_reduce4 parallel_for init; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Default, Iterate::Default >, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Left, Iterate::Left>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Left, Iterate::Right>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Right, Iterate::Left>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<4, Iterate::Right, Iterate::Right>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 2, 4, 6, 2 } } );
+
+      TestMDRange_4D functor( N0, N1, N2, N3 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 );
+    }
+  } // end test_reduce
+
+
+
   static void test_for4( const int N0, const int N1, const int N2, const int N3 )
   {
     using namespace Kokkos::Experimental;
@@ -866,7 +1387,7 @@ struct TestMDRange_4D {
       range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } } );
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -897,7 +1418,7 @@ struct TestMDRange_4D {
       range_type range( point_type{ { 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3 } }, tile_type{ { 3, 11, 3, 3 } } );
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -929,7 +1450,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -961,7 +1482,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -993,7 +1514,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1025,7 +1546,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1057,7 +1578,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1089,7 +1610,7 @@ struct TestMDRange_4D {
 
       TestMDRange_4D functor( N0, N1, N2, N3 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1121,6 +1642,7 @@ struct TestMDRange_5D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_5D( const DataType N0, const DataType N1, const DataType N2, const DataType N3, const DataType N4 ) : input_view( "input_view", N0, N1, N2, N3, N4 ) {}
 
@@ -1131,7 +1653,7 @@ struct TestMDRange_5D {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( const int i, const int j, const int k, const int l, const int m, double &lsum ) const
+  void operator()( const int i, const int j, const int k, const int l, const int m, value_type &lsum ) const
   {
     lsum += input_view( i, j, k, l, m ) * 2;
   }
@@ -1144,6 +1666,110 @@ struct TestMDRange_5D {
     input_view( i, j, k, l, m ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, const int l, const int m, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k, l, m ) * 3;
+  }
+
+  static void test_reduce5( const int N0, const int N1, const int N2, const int N3, const int N4 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 3, 3, 3, 3, 3 } } );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 );
+    }
+
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4 }}, {{ 3, 3, 3, 3, 3 }} );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 );
+    }
+
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4 }}, {{ 3, 3, 3, 3, 3 }} );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<5, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 2, 4, 6, 2, 2 } } );
+
+      TestMDRange_5D functor( N0, N1, N2, N3, N4 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      for ( int l = 0; l < N3; ++l )
+      for ( int m = 0; m < N4; ++m )
+      {
+        if ( h_view( i, j, k, l, m ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_reduce5 parallel_for init; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 * N3 * N4 );
+    }
+  }
+
   static void test_for5( const int N0, const int N1, const int N2, const int N3, const int N4 )
   {
     using namespace Kokkos::Experimental;
@@ -1155,7 +1781,7 @@ struct TestMDRange_5D {
       range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } } );
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1184,10 +1810,10 @@ struct TestMDRange_5D {
       typedef typename range_type::tile_type tile_type;
       typedef typename range_type::point_type point_type;
 
-      range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 3, 3, 3, 3, 7 } } );
+      range_type range( point_type{ { 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4 } }, tile_type{ { 3, 3, 3, 3, 5 } } );
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1220,7 +1846,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1253,7 +1879,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1286,7 +1912,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1319,7 +1945,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1352,7 +1978,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1385,7 +2011,7 @@ struct TestMDRange_5D {
 
       TestMDRange_5D functor( N0, N1, N2, N3, N4 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1418,6 +2044,7 @@ struct TestMDRange_6D {
   using HostViewType = typename ViewType::HostMirror;
 
   ViewType input_view;
+  using value_type = double;
 
   TestMDRange_6D( const DataType N0, const DataType N1, const DataType N2, const DataType N3, const DataType N4, const DataType N5 ) : input_view( "input_view", N0, N1, N2, N3, N4, N5 ) {}
 
@@ -1428,7 +2055,7 @@ struct TestMDRange_6D {
   }
 
   KOKKOS_INLINE_FUNCTION
-  void operator()( const int i, const int j, const int k, const int l, const int m, const int n, double &lsum ) const
+  void operator()( const int i, const int j, const int k, const int l, const int m, const int n, value_type &lsum ) const
   {
     lsum += input_view( i, j, k, l, m, n ) * 2;
   }
@@ -1441,6 +2068,111 @@ struct TestMDRange_6D {
     input_view( i, j, k, l, m, n ) = 3;
   }
 
+  // reduction tagged operators
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const InitTag &, const int i, const int j, const int k, const int l, const int m, const int n, value_type &lsum ) const
+  {
+    lsum += input_view( i, j, k, l, m, n ) * 3;
+  }
+
+  static void test_reduce6( const int N0, const int N1, const int N2, const int N3, const int N4, const int N5 )
+  {
+    using namespace Kokkos::Experimental;
+
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6>, Kokkos::IndexType > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4, N5 } }, tile_type{ { 3, 3, 3, 3, 3, 2 } } );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 );
+    }
+
+    // Test with reducers - scalar
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4, N5 }}, {{ 3, 3, 3, 3, 3, 2 }} );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::Experimental::Sum< value_type > reducer_scalar( sum );
+
+      parallel_reduce( range, functor, reducer_scalar );
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 );
+    }
+
+    // Test with reducers - scalar view
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6>, Kokkos::IndexType > range_type;
+      range_type range( {{ 0, 0, 0, 0, 0, 0 }}, {{ N0, N1, N2, N3, N4, N5 }}, {{ 3, 3, 3, 3, 3, 2 }} );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+
+      value_type sum = 0.0;
+      Kokkos::View< value_type, Kokkos::HostSpace > sum_view("sum_view");
+      sum_view() = sum;
+      Kokkos::Experimental::Sum< value_type > reducer_view( sum_view );
+
+      parallel_reduce( range, functor, reducer_view);
+      sum = sum_view();
+
+      ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 );
+    }
+
+    // Tagged operator test
+    {
+      typedef typename Kokkos::Experimental::MDRangePolicy< ExecSpace, Rank<6, Iterate::Default, Iterate::Default >, Kokkos::IndexType, InitTag > range_type;
+      typedef typename range_type::tile_type tile_type;
+      typedef typename range_type::point_type point_type;
+
+      range_type range( point_type{ { 0, 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4, N5 } }, tile_type{ { 2, 4, 6, 2, 2, 2 } } );
+
+      TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
+
+      parallel_for( range, functor );
+
+      // check parallel_for results correct with InitTag
+      HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
+      Kokkos::deep_copy( h_view, functor.input_view );
+      int counter = 0;
+      for ( int i = 0; i < N0; ++i )
+      for ( int j = 0; j < N1; ++j )
+      for ( int k = 0; k < N2; ++k )
+      for ( int l = 0; l < N3; ++l )
+      for ( int m = 0; m < N4; ++m )
+      for ( int n = 0; n < N5; ++n )
+      {
+        if ( h_view( i, j, k, l, m, n ) != 3 ) {
+          ++counter;
+        }
+      }
+
+      if ( counter != 0 ) {
+        printf( "Defaults + InitTag op(): Errors in test_reduce6 parallel_for init; mismatches = %d\n\n", counter );
+      }
+      ASSERT_EQ( counter, 0 );
+
+
+      double sum = 0.0;
+      parallel_reduce( range, functor, sum );
+
+      ASSERT_EQ( sum, 9 * N0 * N1 * N2 * N3 * N4 * N5 );
+    }
+  }
+
   static void test_for6( const int N0, const int N1, const int N2, const int N3, const int N4, const int N5 )
   {
     using namespace Kokkos::Experimental;
@@ -1452,7 +2184,7 @@ struct TestMDRange_6D {
       range_type range( point_type{ { 0, 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4, N5 } } );
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1485,7 +2217,7 @@ struct TestMDRange_6D {
       range_type range( point_type{ { 0, 0, 0, 0, 0, 0 } }, point_type{ { N0, N1, N2, N3, N4, N5 } }, tile_type{ { 3, 3, 3, 3, 2, 3 } } ); //tile dims 3,3,3,3,3,3 more than cuda can handle with debugging
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1519,7 +2251,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1553,7 +2285,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1587,7 +2319,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1621,7 +2353,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1655,7 +2387,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1689,7 +2421,7 @@ struct TestMDRange_6D {
 
       TestMDRange_6D functor( N0, N1, N2, N3, N4, N5 );
 
-      md_parallel_for( range, functor );
+      parallel_for( range, functor );
 
       HostViewType h_view = Kokkos::create_mirror_view( functor.input_view );
       Kokkos::deep_copy( h_view, functor.input_view );
@@ -1726,11 +2458,19 @@ TEST_F( TEST_CATEGORY , mdrange_for ) {
   TestMDRange_6D< TEST_EXECSPACE >::test_for6( 10, 10, 10, 10, 5, 5 );
 }
 
-#ifndef KOKKOS_ENABLE_CUDA
 TEST_F( TEST_CATEGORY , mdrange_reduce ) {
   TestMDRange_2D< TEST_EXECSPACE >::test_reduce2( 100, 100 );
   TestMDRange_3D< TEST_EXECSPACE >::test_reduce3( 100, 10, 100 );
+  TestMDRange_4D< TEST_EXECSPACE >::test_reduce4( 100, 10, 10, 10 );
+  TestMDRange_5D< TEST_EXECSPACE >::test_reduce5( 100, 10, 10, 10, 5 );
+  TestMDRange_6D< TEST_EXECSPACE >::test_reduce6( 100, 10, 10, 10, 5, 5 );
 }
-#endif
+
+//#ifndef KOKKOS_ENABLE_CUDA
+TEST_F( TEST_CATEGORY , mdrange_array_reduce ) {
+  TestMDRange_ReduceArray_2D< TEST_EXECSPACE >::test_arrayreduce2( 4, 5 );
+  TestMDRange_ReduceArray_3D< TEST_EXECSPACE >::test_arrayreduce3( 4, 5, 10 );
+}
+//#endif
 
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestMemoryPool.hpp b/lib/kokkos/core/unit_test/TestMemoryPool.hpp
index 941cd6c26d..9f708390c2 100644
--- a/lib/kokkos/core/unit_test/TestMemoryPool.hpp
+++ b/lib/kokkos/core/unit_test/TestMemoryPool.hpp
@@ -54,6 +54,96 @@
 
 namespace TestMemoryPool {
 
+template< typename MemSpace = Kokkos::HostSpace >
+void test_host_memory_pool_defaults()
+{
+  typedef typename MemSpace::execution_space   Space ;
+  typedef typename Kokkos::MemoryPool< Space > MemPool ;
+
+  {
+    const size_t MemoryCapacity = 32000 ;
+    const size_t MinBlockSize   =    64 ;
+    const size_t MaxBlockSize   =  1024 ;
+    const size_t SuperBlockSize =  4096 ;
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                , MinBlockSize
+                , MaxBlockSize
+                , SuperBlockSize
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_LE( MinBlockSize , stats.min_block_bytes );
+    ASSERT_LE( MaxBlockSize , stats.max_block_bytes );
+    ASSERT_LE( SuperBlockSize , stats.superblock_bytes );
+  }
+
+  {
+    const size_t MemoryCapacity = 10000 ;
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_LE( 64u /* default */ , stats.min_block_bytes );
+    ASSERT_LE( stats.min_block_bytes , stats.max_block_bytes );
+    ASSERT_LE( stats.max_block_bytes , stats.superblock_bytes );
+    ASSERT_LE( stats.superblock_bytes , stats.capacity_bytes );
+  }
+
+  {
+    const size_t MemoryCapacity = 10000 ;
+    const size_t MinBlockSize   =    32 ; // power of two is exact
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                , MinBlockSize
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_EQ( MinBlockSize , stats.min_block_bytes );
+    ASSERT_LE( stats.min_block_bytes , stats.max_block_bytes );
+    ASSERT_LE( stats.max_block_bytes , stats.superblock_bytes );
+    ASSERT_LE( stats.superblock_bytes , stats.capacity_bytes );
+  }
+
+  {
+    const size_t MemoryCapacity = 32000 ;
+    const size_t MinBlockSize   =    32 ; // power of two is exact
+    const size_t MaxBlockSize   =  1024 ; // power of two is exact
+
+    MemPool pool( MemSpace()
+                , MemoryCapacity
+                , MinBlockSize
+                , MaxBlockSize
+                );
+
+    typename MemPool::usage_statistics stats ;
+
+    pool.get_usage_statistics( stats );
+
+    ASSERT_LE( MemoryCapacity , stats.capacity_bytes );
+    ASSERT_EQ( MinBlockSize , stats.min_block_bytes );
+    ASSERT_EQ( MaxBlockSize , stats.max_block_bytes );
+    ASSERT_LE( stats.max_block_bytes , stats.superblock_bytes );
+    ASSERT_LE( stats.superblock_bytes , stats.capacity_bytes );
+  }
+}
+
 template< typename MemSpace = Kokkos::HostSpace >
 void test_host_memory_pool_stats()
 {
@@ -188,8 +278,8 @@ void print_memory_pool_stats
             << "  bytes reserved = " << stats.reserved_bytes << std::endl
             << "  bytes free     = " << ( stats.capacity_bytes -
                ( stats.consumed_bytes + stats.reserved_bytes ) ) << std::endl
-            << "  alloc used     = " << stats.consumed_blocks << std::endl
-            << "  alloc reserved = " << stats.reserved_blocks << std::endl
+            << "  block used     = " << stats.consumed_blocks << std::endl
+            << "  block reserved = " << stats.reserved_blocks << std::endl
             << "  super used     = " << stats.consumed_superblocks << std::endl
             << "  super reserved = " << ( stats.capacity_superblocks -
                                     stats.consumed_superblocks ) << std::endl
@@ -302,15 +392,147 @@ void test_memory_pool_v2( const bool print_statistics
 //----------------------------------------------------------------------------
 //----------------------------------------------------------------------------
 
-} // namespace TestMemoryPool {
+template< class DeviceType >
+struct TestMemoryPoolCorners {
+
+  typedef Kokkos::View< uintptr_t * , DeviceType >  ptrs_type ;
+  typedef Kokkos::MemoryPool< DeviceType >          pool_type ;
+
+  pool_type pool ;
+  ptrs_type ptrs ;
+  uint32_t  size ;
+  uint32_t  stride ;
+
+  TestMemoryPoolCorners( const pool_type & arg_pool
+                       , const ptrs_type & arg_ptrs
+                       , const uint32_t arg_base
+                       , const uint32_t arg_stride
+                       )
+    : pool( arg_pool )
+    , ptrs( arg_ptrs )
+    , size( arg_base )
+    , stride( arg_stride )
+    {}
+
+  // Specify reduction argument value_type to
+  // avoid confusion with tag-dispatch.
+
+  using value_type = long ;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int i , long & err ) const noexcept
+    {
+      unsigned alloc_size = size << ( i % stride );
+      if ( 0 == ptrs(i) ) {
+        ptrs(i) = (uintptr_t) pool.allocate( alloc_size );
+        if ( ptrs(i) && ! alloc_size ) { ++err ; }
+      }
+    }
+
+  struct TagDealloc {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( int i ) const noexcept
+    {
+      unsigned alloc_size = size << ( i % stride );
+      if ( ptrs(i) ) { pool.deallocate( (void*) ptrs(i) , alloc_size ); }
+      ptrs(i) = 0 ;
+    }
+};
+
+template< class DeviceType >
+void test_memory_pool_corners( const bool print_statistics
+                             , const bool print_superblocks )
+{
+  typedef typename DeviceType::memory_space     memory_space ;
+  typedef typename DeviceType::execution_space  execution_space ;
+  typedef Kokkos::MemoryPool< DeviceType >      pool_type ;
+  typedef TestMemoryPoolCorners< DeviceType >   functor_type ;
+  typedef typename functor_type::ptrs_type      ptrs_type ;
+
+  {
+    // superblock size 1 << 14 
+    const size_t  min_superblock_size = 1u << 14 ;
+
+    // four superblocks
+    const size_t total_alloc_size = min_superblock_size * 4 ;
+
+    // block sizes  {  64 , 128 , 256 , 512 }
+    // block counts { 256 , 128 ,  64 ,  32 }
+    const unsigned  min_block_size  = 64 ;
+    const unsigned  max_block_size  = 512 ;
+    const unsigned  num_blocks      = 480 ;
+
+    pool_type pool( memory_space()
+                  , total_alloc_size
+                  , min_block_size
+                  , max_block_size
+                  , min_superblock_size );
+
+    // Allocate one block from each superblock to lock that
+    // superblock into the block size.
+
+    ptrs_type ptrs("ptrs",num_blocks);
+
+    long err = 0 ;
+
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space >(0,4)
+      , functor_type( pool , ptrs , 64 , 4 )
+      , err
+      );
+
+    if ( print_statistics || err ) {
+
+      typename pool_type::usage_statistics stats ;
+
+      pool.get_usage_statistics( stats );
+
+      print_memory_pool_stats< pool_type >( stats );
+    }
+
+    if ( print_superblocks || err ) {
+      pool.print_state( std::cout );
+    }
+
+    // Now fill remaining allocations with small size
+
+    Kokkos::parallel_reduce
+      ( Kokkos::RangePolicy< execution_space >(0,num_blocks)
+      , functor_type( pool , ptrs , 64 , 1 )
+      , err
+      );
+
+    if ( print_statistics || err ) {
+
+      typename pool_type::usage_statistics stats ;
+
+      pool.get_usage_statistics( stats );
+
+      print_memory_pool_stats< pool_type >( stats );
+    }
+
+    if ( print_superblocks || err ) {
+      pool.print_state( std::cout );
+    }
+  }
+}
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+} // namespace TestMemoryPool
 
 namespace Test {
 
 TEST_F( TEST_CATEGORY, memory_pool )
 {
+  TestMemoryPool::test_host_memory_pool_defaults<>();
   TestMemoryPool::test_host_memory_pool_stats<>();
   TestMemoryPool::test_memory_pool_v2< TEST_EXECSPACE >(false,false);
+  TestMemoryPool::test_memory_pool_corners< TEST_EXECSPACE >(false,false);
 }
+
 }
 
 #endif
diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp
index f55574761b..3cea1ad4a0 100644
--- a/lib/kokkos/core/unit_test/TestRange.hpp
+++ b/lib/kokkos/core/unit_test/TestRange.hpp
@@ -72,8 +72,33 @@ struct TestRange {
     typename view_type::HostMirror host_flags = Kokkos::create_mirror_view( m_flags );
 
     Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType >( 0, N ), *this );
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+    {
+      typedef TestRange< ExecSpace, ScheduleType > ThisType;
+      std::string label("parallel_for");
+      Kokkos::Impl::ParallelConstructName< ThisType, void> pcn(label);
+      ASSERT_EQ( pcn.get(), label );
+      std::string empty_label("");
+      Kokkos::Impl::ParallelConstructName< ThisType, void> empty_pcn(empty_label);
+      ASSERT_EQ( empty_pcn.get(), typeid(ThisType).name() );
+    }
+#endif
+
     Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace, ScheduleType, VerifyInitTag >( 0, N ), *this );
 
+#if defined(KOKKOS_ENABLE_PROFILING)
+    {
+      typedef TestRange< ExecSpace, ScheduleType > ThisType;
+      std::string label("parallel_for");
+      Kokkos::Impl::ParallelConstructName< ThisType, VerifyInitTag> pcn(label);
+      ASSERT_EQ( pcn.get(), label );
+      std::string empty_label("");
+      Kokkos::Impl::ParallelConstructName< ThisType, VerifyInitTag> empty_pcn(empty_label);
+      ASSERT_EQ( empty_pcn.get(), std::string(typeid(ThisType).name()) + "/" + typeid(VerifyInitTag).name() );
+    }
+#endif
+
     Kokkos::deep_copy( host_flags, m_flags );
 
     int error_count = 0;
diff --git a/lib/kokkos/core/unit_test/TestResize.hpp b/lib/kokkos/core/unit_test/TestResize.hpp
new file mode 100644
index 0000000000..aaf0422b19
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestResize.hpp
@@ -0,0 +1,140 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef TESTVIEWSUBVIEW_HPP_
+#define TESTVIEWSUBVIEW_HPP_
+
+#include 
+#include 
+
+namespace TestViewResize {
+
+template
+void testResize ()
+{
+  const int sizes[8] = {2, 3, 4, 5, 6, 7, 8, 9};
+
+  // Check #904 fix (no reallocation if dimensions didn't change).
+  {
+    typedef Kokkos::View view_type;
+    view_type view_1d ("view_1d", sizes[0]);
+    const int* oldPointer = view_1d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_1d, sizes[0]);
+    const int* newPointer = view_1d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_2d ("view_2d", sizes[0], sizes[1]);
+    const int* oldPointer = view_2d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_2d, sizes[0], sizes[1]);
+    const int* newPointer = view_2d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_3d ("view_3d", sizes[0], sizes[1], sizes[2]);
+    const int* oldPointer = view_3d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_3d, sizes[0], sizes[1], sizes[2]);
+    const int* newPointer = view_3d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_4d ("view_4d", sizes[0], sizes[1], sizes[2], sizes[3]);
+    const int* oldPointer = view_4d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_4d, sizes[0], sizes[1], sizes[2], sizes[3]);
+    const int* newPointer = view_4d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_5d ("view_5d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4]);
+    const int* oldPointer = view_5d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_5d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4]);
+    const int* newPointer = view_5d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_6d ("view_6d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4], sizes[5]);
+    const int* oldPointer = view_6d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_6d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4],
+                    sizes[5]);
+    const int* newPointer = view_6d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_7d ("view_7d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4], sizes[5], sizes[6]);
+    const int* oldPointer = view_7d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_7d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4],
+                    sizes[5], sizes[6]);
+    const int* newPointer = view_7d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+  {
+    typedef Kokkos::View view_type;
+    view_type view_8d ("view_8d", sizes[0], sizes[1], sizes[2], sizes[3],
+                       sizes[4], sizes[5], sizes[6], sizes[7]);
+    const int* oldPointer = view_8d.data ();
+    EXPECT_TRUE( oldPointer != NULL );
+    Kokkos::resize (view_8d, sizes[0], sizes[1], sizes[2], sizes[3], sizes[4],
+                    sizes[5], sizes[6], sizes[7]);
+    const int* newPointer = view_8d.data ();
+    EXPECT_TRUE( oldPointer == newPointer );
+  }
+}
+
+} // namespace TestViewSubview
+
+#endif // TESTVIEWSUBVIEW_HPP_
diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
index 3a88475620..4e66543857 100644
--- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
+++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
@@ -250,13 +250,21 @@ struct TestTaskDependence {
     const int n = CHUNK < m_count ? CHUNK : m_count;
 
     if ( 1 < m_count ) {
-      future_type f[ CHUNK ];
+      // Test use of memory pool for temporary allocation:
+
+      // Raw allocation:
+      future_type * const f =
+        (future_type *) m_sched.memory()->allocate( sizeof(future_type) * n );
+
+      // In-place construction:
+      for ( int i = 0; i < n; ++i ) new(f+i) future_type();
 
       const int inc = ( m_count + n - 1 ) / n;
 
       for ( int i = 0; i < n; ++i ) {
         long begin = i * inc;
         long count = begin + inc < m_count ? inc : m_count - begin;
+
         f[i] = Kokkos::task_spawn( Kokkos::TaskSingle( m_sched )
                                  , TestTaskDependence( count, m_sched, m_accum ) );
       }
@@ -264,6 +272,12 @@ struct TestTaskDependence {
       m_count = 0;
 
       Kokkos::respawn( this, Kokkos::when_all( f, n ) );
+
+      // In-place destruction to release future:
+      for ( int i = 0; i < n; ++i ) (f+i)->~future_type();
+
+      // Raw deallocation:
+      m_sched.memory()->deallocate( f , sizeof(future_type) * n );
     }
     else if ( 1 == m_count ) {
       Kokkos::atomic_increment( & m_accum() );
@@ -641,19 +655,12 @@ namespace Test {
 
 TEST_F( TEST_CATEGORY, task_fib )
 {
-  const int N = 24 ; // 25 triggers tbd bug on Cuda/Pascal
+  const int N = 27 ;
   for ( int i = 0; i < N; ++i ) {
-    TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 10000 );
+    TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 2000 );
   }
 }
 
-#if defined(KOKKOS_ARCH_MAXWELL) || defined(KOKKOS_ARCH_PASCAL)
-  // TODO: Resolve bug in task DAG for Pascal
-  #define KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-#endif
-
-#ifndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-
 TEST_F( TEST_CATEGORY, task_depend )
 {
   for ( int i = 0; i < 25; ++i ) {
@@ -667,11 +674,8 @@ TEST_F( TEST_CATEGORY, task_team )
   //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing.
 }
 
-#else //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-#undef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-#endif //ndef KOKKOS_IMPL_DISABLE_UNIT_TEST_TASK_DAG_PASCAL
-
 }
+
 #endif // #if defined( KOKKOS_ENABLE_TASKDAG )
 #endif // #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP
 
diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp
index e9e2f7548a..7f4663d0f9 100644
--- a/lib/kokkos/core/unit_test/TestTeamVector.hpp
+++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp
@@ -838,6 +838,18 @@ public:
     }, result );
 
     const ScalarType solution = (ScalarType) nrows * (ScalarType) ncols;
+
+    if ( int64_t(solution) != int64_t(result) ) {
+      printf( "  TestTripleNestedReduce failed solution(%ld) != result(%ld), nrows(%d) ncols(%d) league_size(%d) team_size(%d)\n"
+            , int64_t(solution)
+            , int64_t(result)
+            , int32_t(nrows)
+            , int32_t(ncols)
+            , int32_t(nrows/chunk_size)
+            , int32_t(team_size)
+            );
+    }
+
     ASSERT_EQ( solution, result );
   }
 };
diff --git a/lib/kokkos/core/unit_test/TestTile.hpp b/lib/kokkos/core/unit_test/TestTile.hpp
index 8f57dfea75..f15667322f 100644
--- a/lib/kokkos/core/unit_test/TestTile.hpp
+++ b/lib/kokkos/core/unit_test/TestTile.hpp
@@ -94,7 +94,7 @@ struct ReduceTileErrors
     const size_t jtile = iwork / tile_dim0;
 
     if ( jtile < tile_dim1 ) {
-      tile_type tile = Kokkos::Experimental::tile_subview( m_array, itile, jtile );
+      tile_type tile = Kokkos::tile_subview( m_array, itile, jtile );
 
       if ( tile( 0, 0 ) != ptrdiff_t( ( itile + jtile * tile_dim0 ) * TileLayout::N0 * TileLayout::N1 ) ) {
         ++errors;
diff --git a/lib/kokkos/core/unit_test/TestUniqueToken.hpp b/lib/kokkos/core/unit_test/TestUniqueToken.hpp
new file mode 100644
index 0000000000..28add61a8a
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestUniqueToken.hpp
@@ -0,0 +1,138 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+namespace Test {
+
+template< class Space >
+class TestUniqueToken
+{
+public:
+  typedef typename Space::execution_space  execution_space;
+  typedef Kokkos::View< int * , execution_space > view_type ;
+
+  Kokkos::Experimental::UniqueToken< execution_space , Kokkos::Experimental::UniqueTokenScope::Global > tokens ;
+
+  view_type verify ;
+  view_type counts ;
+  view_type errors ;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( long ) const
+  {
+    const int32_t t = tokens.acquire();
+
+    bool ok = true ;
+
+    ok = ok && 0 <= t ;
+    ok = ok && t < tokens.size();
+    ok = ok && 0 == Kokkos::atomic_fetch_add( & verify(t) , 1 );
+
+    Kokkos::atomic_fetch_add( & counts(t) , 1 );
+
+    ok = ok && 1 == Kokkos::atomic_fetch_add( & verify(t) , -1 );
+
+    if ( ! ok ) { Kokkos::atomic_fetch_add( & errors(0) , 1 ) ; }
+
+    tokens.release(t);
+  }
+
+  TestUniqueToken()
+    : tokens( execution_space() )
+    , verify( "TestUniqueTokenVerify" , tokens.size() )
+    , counts( "TestUniqueTokenCounts" , tokens.size() )
+    , errors( "TestUniqueTokenErrors" , 1 )
+    {}
+
+  static void run()
+    {
+      using policy = Kokkos::RangePolicy ;
+
+      TestUniqueToken self ;
+
+      {
+        const int duplicate = 100 ;
+        const long n = duplicate * self.tokens.size();
+
+        Kokkos::parallel_for( policy(0,n) , self );
+        Kokkos::parallel_for( policy(0,n) , self );
+        Kokkos::parallel_for( policy(0,n) , self );
+        Kokkos::fence();
+      }
+
+      typename view_type::HostMirror host_counts =
+        Kokkos::create_mirror_view( self.counts );
+
+      Kokkos::deep_copy( host_counts , self.counts );
+
+      int32_t max = 0 ;
+
+      {
+        const long n = host_counts.extent(0);
+        for ( long i = 0 ; i < n ; ++i ) {
+          if ( max < host_counts[i] ) max = host_counts[i] ;
+        }
+      }
+
+      std::cout << "TestUniqueToken max reuse = " << max << std::endl ;
+
+      typename view_type::HostMirror host_errors =
+        Kokkos::create_mirror_view( self.errors );
+
+      Kokkos::deep_copy( host_errors , self.errors );
+
+      ASSERT_EQ( host_errors(0) , 0 );
+    }
+};
+
+
+TEST_F( TEST_CATEGORY, unique_token )
+{
+  TestUniqueToken< TEST_EXECSPACE >::run();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp
new file mode 100644
index 0000000000..305ddb2a1d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp
@@ -0,0 +1,160 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+#include 
+
+#include 
+#include 
+
+namespace Test {
+
+namespace {
+
+template 
+struct TestViewCtorProp_EmbeddedDim {
+
+  using ViewIntType     = typename Kokkos::View< int**, ExecSpace >;
+  using ViewDoubleType     = typename Kokkos::View< double*, ExecSpace >;
+
+  // Cuda 7.0 has issues with using a lamda in parallel_for to initialize the view - replace with this functor
+  template < class ViewType >
+  struct Functor {
+
+    ViewType v;
+
+    Functor( const ViewType & v_ ) : v(v_) {}
+
+    KOKKOS_INLINE_FUNCTION
+    void operator()( const int i ) const {
+      v(i) = i;
+    }
+
+  };
+
+
+  static void test_vcpt( const int N0, const int N1 )
+  {
+
+    // Create views to test
+    {
+      using VIT = typename TestViewCtorProp_EmbeddedDim::ViewIntType ;
+      using VDT = typename TestViewCtorProp_EmbeddedDim::ViewDoubleType ;
+
+      VIT vi1("vi1", N0, N1);
+      VDT vd1("vd1", N0);
+
+      // TEST: Test for common type between two views, one with type double, other with type int
+      // Deduce common value_type and construct a view with that type
+      {
+        // Two views
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1, vd1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ;
+      #if 0
+      // debug output
+      for ( int i = 0; i < N0*N1; ++i ) {
+        printf(" Output check: hcv1(%d) = %lf\n ", i, hcv1(i) );
+      }
+
+      printf( " Common value type view: %s \n", typeid( CVT() ).name() );
+      printf( " Common value type: %s \n", typeid( CommonViewValueType() ).name() );
+      if ( std::is_same< CommonViewValueType, double >::value == true ) {
+        printf("Proper common value_type\n");
+      }
+      else {
+        printf("WRONG common value_type\n");
+      }
+      // end debug output
+      #endif
+      }
+
+      {
+        // Single view
+        auto view_alloc_arg = Kokkos::common_view_alloc_prop(vi1);
+        typedef typename decltype( view_alloc_arg )::value_type                    CommonViewValueType;
+        typedef typename Kokkos::View< CommonViewValueType*, ExecSpace >  CVT;
+        typedef typename CVT::HostMirror                                           HostCVT;
+
+        // Construct View using the common type; for case of specialization, an 'embedded_dim' would be stored by view_alloc_arg
+        CVT cv1( Kokkos::view_alloc( "cv1", view_alloc_arg ), N0*N1 );
+
+        Kokkos::parallel_for( Kokkos::RangePolicy< ExecSpace >(0, N0*N1), 
+          Functor(cv1)
+        );
+
+        HostCVT hcv1 = Kokkos::create_mirror_view( cv1 );
+        Kokkos::deep_copy( hcv1, cv1 );
+
+        ASSERT_EQ( (std::is_same< CommonViewValueType, int>::value) , true ) ;
+      }
+
+    }
+
+  } // end test_vcpt
+
+}; // end struct
+
+} // namespace
+
+TEST_F( TEST_CATEGORY , viewctorprop_embedded_dim ) {
+  TestViewCtorProp_EmbeddedDim< TEST_EXECSPACE >::test_vcpt( 2, 3 );
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
index 6830c2e049..810ae72e73 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
@@ -56,24 +56,24 @@ void test_view_mapping()
 {
   typedef typename Space::execution_space ExecSpace;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension<>  dim_0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2 > dim_s2;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3 > dim_s2_s3;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 2, 3, 4 > dim_s2_s3_s4;
+  typedef Kokkos::Impl::ViewDimension<>  dim_0;
+  typedef Kokkos::Impl::ViewDimension< 2 > dim_s2;
+  typedef Kokkos::Impl::ViewDimension< 2, 3 > dim_s2_s3;
+  typedef Kokkos::Impl::ViewDimension< 2, 3, 4 > dim_s2_s3_s4;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0 > dim_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3 > dim_s0_s3;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 3, 4 > dim_s0_s3_s4;
+  typedef Kokkos::Impl::ViewDimension< 0 > dim_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 3 > dim_s0_s3;
+  typedef Kokkos::Impl::ViewDimension< 0, 3, 4 > dim_s0_s3_s4;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0 > dim_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 4 > dim_s0_s0_s4;
+  typedef Kokkos::Impl::ViewDimension< 0, 0 > dim_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 4 > dim_s0_s0_s4;
 
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 > dim_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0 > dim_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0;
-  typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0 > dim_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0 > dim_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0;
+  typedef Kokkos::Impl::ViewDimension< 0, 0, 0, 0, 0, 0, 0, 0 > dim_s0_s0_s0_s0_s0_s0_s0_s0;
 
   // Fully static dimensions should not be larger than an int.
   ASSERT_LE( sizeof( dim_0 ), sizeof( int ) );
@@ -186,12 +186,12 @@ void test_view_mapping()
 
   //----------------------------------------
 
-  typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s0, Kokkos::LayoutStride > stride_s0_s0_s0;
+  typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s0, Kokkos::LayoutStride > stride_s0_s0_s0;
 
   //----------------------------------------
   // Static dimension.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutLeft > left_s2_s3_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutLeft > left_s2_s3_s4;
 
     ASSERT_EQ( sizeof( left_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
 
@@ -223,7 +223,7 @@ void test_view_mapping()
   //----------------------------------------
   // Small dimension is unpadded.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
 
     left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                           , Kokkos::LayoutLeft( 2, 3, 0, 0, 0, 0, 0, 0 ) );
@@ -275,7 +275,7 @@ void test_view_mapping()
     constexpr int N0 = 2000;
     constexpr int N1 = 300;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
 
     left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                           , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
@@ -314,7 +314,7 @@ void test_view_mapping()
   //----------------------------------------
   // Static dimension.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutRight > right_s2_s3_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s2_s3_s4, Kokkos::LayoutRight > right_s2_s3_s4;
 
     ASSERT_EQ( sizeof( right_s2_s3_s4 ), sizeof( dim_s2_s3_s4 ) );
 
@@ -350,7 +350,7 @@ void test_view_mapping()
   //----------------------------------------
   // Small dimension is unpadded.
   {
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
 
     right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                            , Kokkos::LayoutRight( 2, 3, 0, 0, 0, 0, 0, 0 ) );
@@ -391,7 +391,7 @@ void test_view_mapping()
     constexpr int N0 = 2000;
     constexpr int N1 = 300;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
 
     right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                            , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
@@ -431,18 +431,18 @@ void test_view_mapping()
   // Subview.
   {
     // Mapping rank 4 to rank 3
-    typedef Kokkos::Experimental::Impl::SubviewExtents< 4, 3 > SubviewExtents;
+    typedef Kokkos::Impl::SubviewExtents< 4, 3 > SubviewExtents;
 
     constexpr int N0 = 1000;
     constexpr int N1 = 2000;
     constexpr int N2 = 3000;
     constexpr int N3 = 4000;
 
-    Kokkos::Experimental::Impl::ViewDimension< N0, N1, N2, N3 > dim;
+    Kokkos::Impl::ViewDimension< N0, N1, N2, N3 > dim;
 
     SubviewExtents tmp( dim
                       , N0 / 2
-                      , Kokkos::Experimental::ALL
+                      , Kokkos::ALL
                       , std::pair< int, int >( N2 / 4, 10 + N2 / 4 )
                       , Kokkos::pair< int, int >( N3 / 4, 20 + N3 / 4 )
                       );
@@ -469,12 +469,12 @@ void test_view_mapping()
     constexpr int sub_N1 = 200;
     constexpr int sub_N2 = 4;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutLeft > left_s0_s0_s4;
 
     left_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                           , Kokkos::LayoutLeft( N0, N1, 0, 0, 0, 0, 0, 0 ) );
 
-    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
+    Kokkos::Impl::SubviewExtents< 3, 3 >
       sub( dyn_off3.m_dim
          , Kokkos::pair< int, int >( 0, sub_N0 )
          , Kokkos::pair< int, int >( 0, sub_N1 )
@@ -509,12 +509,12 @@ void test_view_mapping()
     constexpr int sub_N1 = 200;
     constexpr int sub_N2 = 4;
 
-    typedef Kokkos::Experimental::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
+    typedef Kokkos::Impl::ViewOffset< dim_s0_s0_s4, Kokkos::LayoutRight > right_s0_s0_s4;
 
     right_s0_s0_s4 dyn_off3( std::integral_constant< unsigned, sizeof( int ) >()
                            , Kokkos::LayoutRight( N0, N1, 0, 0, 0, 0, 0, 0 ) );
 
-    Kokkos::Experimental::Impl::SubviewExtents< 3, 3 >
+    Kokkos::Impl::SubviewExtents< 3, 3 >
       sub( dyn_off3.m_dim
          , Kokkos::pair< int, int >( 0, sub_N0 )
          , Kokkos::pair< int, int >( 0, sub_N1 )
@@ -544,7 +544,7 @@ void test_view_mapping()
   //----------------------------------------
   // View data analysis.
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     static_assert( rank_dynamic<>::value == 0, "" );
     static_assert( rank_dynamic< 1 >::value == 0, "" );
@@ -554,7 +554,7 @@ void test_view_mapping()
   }
 
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     typedef ViewArrayAnalysis< int[] >                 a_int_r1;
     typedef ViewArrayAnalysis< int**[4][5][6] >        a_int_r5;
@@ -598,7 +598,7 @@ void test_view_mapping()
   }
 
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     typedef int t_i4[4];
 
@@ -616,12 +616,12 @@ void test_view_mapping()
   }
 
   {
-    using namespace Kokkos::Experimental::Impl;
+    using namespace Kokkos::Impl;
 
     typedef ViewDataAnalysis< const int[], void >  a_const_int_r1;
 
     static_assert( std::is_same< typename a_const_int_r1::specialize, void >::value, "" );
-    static_assert( std::is_same< typename a_const_int_r1::dimension, Kokkos::Experimental::Impl::ViewDimension<0> >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r1::dimension, Kokkos::Impl::ViewDimension<0> >::value, "" );
 
     static_assert( std::is_same< typename a_const_int_r1::type, const int * >::value, "" );
     static_assert( std::is_same< typename a_const_int_r1::value_type, const int >::value, "" );
@@ -637,7 +637,7 @@ void test_view_mapping()
 
     static_assert( std::is_same< typename a_const_int_r3::specialize, void >::value, "" );
 
-    static_assert( std::is_same< typename a_const_int_r3::dimension, Kokkos::Experimental::Impl::ViewDimension<0, 0, 4> >::value, "" );
+    static_assert( std::is_same< typename a_const_int_r3::dimension, Kokkos::Impl::ViewDimension<0, 0, 4> >::value, "" );
 
     static_assert( std::is_same< typename a_const_int_r3::type, const int**[4] >::value, "" );
     static_assert( std::is_same< typename a_const_int_r3::value_type, const int >::value, "" );
@@ -786,7 +786,7 @@ void test_view_mapping()
   // The execution space of the memory space must be available for view data initialization.
   if ( std::is_same< ExecSpace, typename ExecSpace::memory_space::execution_space >::value ) {
 
-    using namespace Kokkos::Experimental;
+    using namespace Kokkos;
 
     typedef typename ExecSpace::memory_space  memory_space;
     typedef View< int*, memory_space >        V;
@@ -811,8 +811,8 @@ void test_view_mapping()
 
   {
     typedef Kokkos::ViewTraits< int***, Kokkos::LayoutStride, ExecSpace >           traits_t;
-    typedef Kokkos::Experimental::Impl::ViewDimension< 0, 0, 0 >                    dims_t;
-    typedef Kokkos::Experimental::Impl::ViewOffset< dims_t, Kokkos::LayoutStride >  offset_t;
+    typedef Kokkos::Impl::ViewDimension< 0, 0, 0 >                    dims_t;
+    typedef Kokkos::Impl::ViewOffset< dims_t, Kokkos::LayoutStride >  offset_t;
 
     Kokkos::LayoutStride stride;
 
@@ -836,8 +836,8 @@ void test_view_mapping()
     ASSERT_EQ( offset.span(), 60 );
     ASSERT_TRUE( offset.span_is_contiguous() );
 
-    Kokkos::Experimental::Impl::ViewMapping< traits_t, void >
-      v( Kokkos::Experimental::Impl::ViewCtorProp< int* >( (int*) 0 ), stride );
+    Kokkos::Impl::ViewMapping< traits_t, void >
+      v( Kokkos::Impl::ViewCtorProp< int* >( (int*) 0 ), stride );
   }
 
   {
@@ -849,8 +849,8 @@ void test_view_mapping()
     constexpr int N1 = 11;
 
     V a( "a", N0, N1 );
-    M b = Kokkos::Experimental::create_mirror( a );
-    M c = Kokkos::Experimental::create_mirror_view( a );
+    M b = Kokkos::create_mirror( a );
+    M c = Kokkos::create_mirror_view( a );
     M d;
 
     for ( int i0 = 0; i0 < N0; ++i0 )
@@ -859,8 +859,8 @@ void test_view_mapping()
       b( i0, i1 ) = 1 + i0 + i1 * N0;
     }
 
-    Kokkos::Experimental::deep_copy( a, b );
-    Kokkos::Experimental::deep_copy( c, a );
+    Kokkos::deep_copy( a, b );
+    Kokkos::deep_copy( c, a );
 
     for ( int i0 = 0; i0 < N0; ++i0 )
     for ( int i1 = 0; i1 < N1; ++i1 )
@@ -868,7 +868,7 @@ void test_view_mapping()
       ASSERT_EQ( b( i0, i1 ), c( i0, i1 ) );
     }
 
-    Kokkos::Experimental::resize( b, 5, 6 );
+    Kokkos::resize( b, 5, 6 );
 
     for ( int i0 = 0; i0 < 5; ++i0 )
     for ( int i1 = 0; i1 < 6; ++i1 )
@@ -878,8 +878,8 @@ void test_view_mapping()
       ASSERT_EQ( b( i0, i1 ), val );
     }
 
-    Kokkos::Experimental::realloc( c, 5, 6 );
-    Kokkos::Experimental::realloc( d, 5, 6 );
+    Kokkos::realloc( c, 5, 6 );
+    Kokkos::realloc( d, 5, 6 );
 
     ASSERT_EQ( b.dimension_0(), 5 );
     ASSERT_EQ( b.dimension_1(), 6 );
@@ -889,7 +889,7 @@ void test_view_mapping()
     ASSERT_EQ( d.dimension_1(), 6 );
 
     layout_type layout( 7, 8 );
-    Kokkos::Experimental::resize( b, layout );
+    Kokkos::resize( b, layout );
     for ( int i0 = 0; i0 < 7; ++i0 )
     for ( int i1 = 6; i1 < 8; ++i1 )
     {
@@ -909,8 +909,8 @@ void test_view_mapping()
        ASSERT_EQ( b( i0, i1 ), val );
     }
 
-    Kokkos::Experimental::realloc( c, layout );
-    Kokkos::Experimental::realloc( d, layout );
+    Kokkos::realloc( c, layout );
+    Kokkos::realloc( d, layout );
 
     ASSERT_EQ( b.dimension_0(), 7 );
     ASSERT_EQ( b.dimension_1(), 8 );
@@ -932,8 +932,8 @@ void test_view_mapping()
     const int order[] = { 1, 0 };
 
     V a( "a", Kokkos::LayoutStride::order_dimensions( 2, order, dimensions ) );
-    M b = Kokkos::Experimental::create_mirror( a );
-    M c = Kokkos::Experimental::create_mirror_view( a );
+    M b = Kokkos::create_mirror( a );
+    M c = Kokkos::create_mirror_view( a );
     M d;
 
     for ( int i0 = 0; i0 < N0; ++i0 )
@@ -942,8 +942,8 @@ void test_view_mapping()
       b( i0, i1 ) = 1 + i0 + i1 * N0;
     }
 
-    Kokkos::Experimental::deep_copy( a, b );
-    Kokkos::Experimental::deep_copy( c, a );
+    Kokkos::deep_copy( a, b );
+    Kokkos::deep_copy( c, a );
 
     for ( int i0 = 0; i0 < N0; ++i0 )
     for ( int i1 = 0; i1 < N1; ++i1 )
@@ -954,7 +954,7 @@ void test_view_mapping()
     const int dimensions2[] = { 7, 8 };
     const int order2[] = { 1, 0 };
     layout_type layout = layout_type::order_dimensions( 2, order2, dimensions2 );
-    Kokkos::Experimental::resize( b, layout );
+    Kokkos::resize( b, layout );
 
     for ( int i0 = 0; i0 < 7; ++i0 )
     for ( int i1 = 0; i1 < 8; ++i1 )
@@ -964,8 +964,8 @@ void test_view_mapping()
        ASSERT_EQ( b( i0, i1 ), val );
     }
 
-    Kokkos::Experimental::realloc( c, layout );
-    Kokkos::Experimental::realloc( d, layout );
+    Kokkos::realloc( c, layout );
+    Kokkos::realloc( d, layout );
 
     ASSERT_EQ( b.dimension_0(), 7 );
     ASSERT_EQ( b.dimension_1(), 8 );
diff --git a/lib/kokkos/core/unit_test/TestViewSubview.hpp b/lib/kokkos/core/unit_test/TestViewSubview.hpp
index e3a12e684e..106323492a 100644
--- a/lib/kokkos/core/unit_test/TestViewSubview.hpp
+++ b/lib/kokkos/core/unit_test/TestViewSubview.hpp
@@ -915,134 +915,134 @@ void test_3d_subview_5d_impl_layout() {
 
 inline
 void test_subview_legal_args_right() {
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutRight, Kokkos::LayoutRight, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
 }
 
 inline
 void test_subview_legal_args_left() {
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair, int, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, int, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, int, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::pair, int, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::pair, int >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t, int >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::Impl::ALL_t, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::Impl::ALL_t, int, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, Kokkos::pair, Kokkos::pair, int, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 5, 0, int, int, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
 
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
-  ASSERT_EQ( 1, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
-  ASSERT_EQ( 0, (  Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
-  ASSERT_EQ( 0, ( Kokkos::Experimental::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::pair >::value ) );
+  ASSERT_EQ( 1, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::Impl::ALL_t, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::Impl::ALL_t, Kokkos::pair, Kokkos::pair >::value ) );
+  ASSERT_EQ( 0, (  Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::Impl::ALL_t >::value ) );
+  ASSERT_EQ( 0, ( Kokkos::Impl::SubviewLegalArgsCompileTime< Kokkos::LayoutLeft, Kokkos::LayoutLeft, 3, 3, 0, Kokkos::pair, Kokkos::pair, Kokkos::pair >::value ) );
 }
 
 } // namespace Impl
diff --git a/lib/kokkos/core/unit_test/TestWorkGraph.hpp b/lib/kokkos/core/unit_test/TestWorkGraph.hpp
new file mode 100644
index 0000000000..70cf6b47c0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestWorkGraph.hpp
@@ -0,0 +1,172 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+#include 
+
+namespace Test {
+
+namespace {
+
+/* This test is meant to be the WorkGraph equivalent of the Task DAG Scheduler test,
+   please see TestTaskScheduler.hpp for that test.
+   The algorithm computes the N-th fibonacci number as follows:
+    - Each "task" or "work item" computes the i-th fibonacci number
+    - If a task as (i < 2), it will record the known answer ahead of time.
+    - If a taks has (i >= 2), it will "spawn" two more tasks to compute
+      the (i - 1) and (i - 2) fibonacci numbers.
+      We do NOT do any de-duplication of these tasks.
+      De-duplication would result in only (N - 2) tasks which must be run in serial.
+      We allow duplicates both to increase the number of tasks and to increase the
+      amount of available parallelism.
+ */
+
+template< class ExecSpace >
+struct TestWorkGraph {
+
+  using MemorySpace = typename ExecSpace::memory_space;
+  using Policy = Kokkos::Experimental::WorkGraphPolicy;
+  using Graph = typename Policy::graph_type;
+  using RowMap = typename Graph::row_map_type;
+  using Entries = typename Graph::entries_type;
+  using Values = Kokkos::View;
+
+  long m_input;
+  Graph m_graph;
+  Graph m_transpose;
+  Values m_values;
+
+  TestWorkGraph(long arg_input):m_input(arg_input) {
+    form_graph();
+    transpose_crs(m_transpose, m_graph);
+  }
+
+  inline
+  long full_fibonacci( long n ) {
+    constexpr long mask = 0x03;
+    long fib[4] = { 0, 1, 1, 2 };
+    for ( long i = 2; i <= n; ++i ) {
+      fib[ i & mask ] = fib[ ( i - 1 ) & mask ] + fib[ ( i - 2 ) & mask ];
+    }
+    return fib[ n & mask ];
+  }
+
+  struct HostEntry {
+    long input;
+    std::int32_t parent;
+  };
+  std::vector form_host_graph() {
+    std::vector g;
+    g.push_back({ m_input , -1 });
+    for (std::int32_t i = 0; i < std::int32_t(g.size()); ++i) {
+      auto e = g.at(std::size_t(i));
+      if (e.input < 2) continue;
+      /* This part of the host graph formation is the equivalent of task spawning
+         in the Task DAG system. Notice how each task which is not a base case
+         spawns two more tasks, without any de-duplication */
+      g.push_back({ e.input - 1, i });
+      g.push_back({ e.input - 2, i });
+    }
+    return g;
+  }
+
+  void form_graph() {
+    auto hg = form_host_graph();
+    m_graph.row_map = RowMap("row_map", hg.size() + 1); // row map always has one more
+    m_graph.entries = Entries("entries", hg.size() - 1); // all but the first have a parent
+    m_values = Values("values", hg.size());
+    auto h_row_map = Kokkos::create_mirror_view(m_graph.row_map);
+    auto h_entries = Kokkos::create_mirror_view(m_graph.entries);
+    auto h_values = Kokkos::create_mirror_view(m_values);
+    h_row_map(0) = 0;
+    for (std::int32_t i = 0; i < std::int32_t(hg.size()); ++i) {
+      auto& e = hg.at(std::size_t(i));
+      h_row_map(i + 1) = i;
+      if (e.input < 2) {
+        h_values(i) = e.input;
+      }
+      if (e.parent == -1) continue;
+      h_entries(i - 1) = e.parent;
+    }
+    Kokkos::deep_copy(m_graph.row_map, h_row_map);
+    Kokkos::deep_copy(m_graph.entries, h_entries);
+    Kokkos::deep_copy(m_values, h_values);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(std::int32_t i) const {
+    auto begin = m_transpose.row_map(i);
+    auto end = m_transpose.row_map(i + 1);
+    for (auto j = begin; j < end; ++j) {
+      auto k = m_transpose.entries(j);
+      m_values(i) += m_values( k );
+    }
+  }
+
+  void test_for() {
+    Kokkos::parallel_for(Policy(m_graph), *this);
+    auto h_values = Kokkos::create_mirror_view(m_values);
+    Kokkos::deep_copy(h_values, m_values);
+    ASSERT_EQ( h_values(0), full_fibonacci(m_input) );
+  }
+
+};
+
+} // anonymous namespace
+
+TEST_F( TEST_CATEGORY, DISABLED_workgraph_fib )
+{
+  #ifdef KOKKOS_IMPL_CUDA_CLANG_WORKAROUND
+  int limit = 15;
+  #else
+  int limit = 27;
+  #endif
+  for ( int i = 0; i < limit; ++i) {
+    TestWorkGraph< TEST_EXECSPACE > f(i);
+    f.test_for();
+  }
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/UnitTestMain.cpp b/lib/kokkos/core/unit_test/UnitTestMain.cpp
index 4f52fc9567..a7dc7c4973 100644
--- a/lib/kokkos/core/unit_test/UnitTestMain.cpp
+++ b/lib/kokkos/core/unit_test/UnitTestMain.cpp
@@ -42,6 +42,7 @@
 */
 
 #include 
+#include 
 
 int main( int argc, char *argv[] ) {
   ::testing::InitGoogleTest( &argc, argv );
diff --git a/lib/kokkos/core/unit_test/UnitTestMainInit.cpp b/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
index 21f851274b..62a01e9033 100644
--- a/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
+++ b/lib/kokkos/core/unit_test/UnitTestMainInit.cpp
@@ -42,6 +42,8 @@
 */
 
 #include 
+#include 
+
 #include 
 
 int main( int argc, char *argv[] ) {
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
index ba06b71192..fa6722615c 100644
--- a/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Other.cpp
@@ -48,3 +48,5 @@
 #include
 #include
 #include
+
+#include
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_UniqueToken.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_UniqueToken.cpp
new file mode 100644
index 0000000000..8424ae10d6
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_UniqueToken.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_WorkGraph.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_WorkGraph.cpp
new file mode 100644
index 0000000000..663ca1d560
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp
new file mode 100644
index 0000000000..c02905535b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceTypeResize.cpp
@@ -0,0 +1,57 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include "TestResize.hpp"
+
+namespace Test {
+
+TEST( kokkosresize, host_space_access )
+{
+  // Test with the default device type.
+  using TestViewResize::testResize;
+  typedef Kokkos::View::device_type device_type;
+  testResize ();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
index 2f8daf7ad7..c12574a65a 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP.hpp
@@ -86,25 +86,26 @@ class openmp : public ::testing::Test {
 protected:
   static void SetUpTestCase()
   {
-    const unsigned numa_count       = Kokkos::hwloc::get_available_numa_count();
-    const unsigned cores_per_numa   = Kokkos::hwloc::get_available_cores_per_numa();
-    const unsigned threads_per_core = Kokkos::hwloc::get_available_threads_per_core();
+    int threads_count = 0;
+    #pragma omp parallel
+    {
+      #pragma omp atomic
+      ++threads_count;
+    }
 
-    const unsigned threads_count = std::max( 1u, numa_count ) *
-                                   std::max( 2u, ( cores_per_numa * threads_per_core ) / 2 );
+    if (threads_count > 3) {
+      threads_count /= 2;
+    }
 
     Kokkos::OpenMP::initialize( threads_count );
     Kokkos::print_configuration( std::cout, true );
+
     srand( 10231 );
   }
 
   static void TearDownTestCase()
   {
     Kokkos::OpenMP::finalize();
-
-    omp_set_num_threads( 1 );
-
-    ASSERT_EQ( 1, omp_get_max_threads() );
   }
 };
 
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
index 5e9535638d..33e7402ce6 100644
--- a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Other.cpp
@@ -48,3 +48,93 @@
 #include
 #include
 #include
+
+#include
+
+#include 
+
+namespace Test {
+
+TEST_F( openmp, partition_master )
+{
+  using Mutex = Kokkos::Experimental::MasterLock;
+
+  Mutex mtx;
+  int errors = 0;
+
+  auto master = [&errors, &mtx](int partition_id, int num_partitions) {
+
+    const int pool_size = Kokkos::OpenMP::thread_pool_size();
+
+    {
+      std::unique_lock lock(mtx);
+      if ( Kokkos::OpenMP::in_parallel() ) {
+        ++errors;
+      }
+      if ( Kokkos::OpenMP::thread_pool_rank() != 0 ) {
+        ++errors;
+      }
+    }
+
+    {
+      int local_errors = 0;
+      Kokkos::parallel_reduce( Kokkos::RangePolicy(0,1000)
+                           , [pool_size]( const int , int & errs ) {
+          if ( Kokkos::OpenMP::thread_pool_size() != pool_size ) {
+            ++errs;
+          }
+        }
+        , local_errors
+      );
+      Kokkos::atomic_add( &errors, local_errors );
+    }
+
+    Kokkos::Experimental::UniqueToken< Kokkos::OpenMP > token;
+
+    Kokkos::View count( "",  token.size() );
+
+    Kokkos::parallel_for( Kokkos::RangePolicy(0,1000),
+        [=] ( const int ) {
+      int i = token.acquire();
+      ++count[i];
+      token.release(i);
+    });
+
+    Kokkos::View sum ("");
+    Kokkos::parallel_for( Kokkos::RangePolicy(0,token.size()),
+        [=] ( const int i ) {
+      Kokkos::atomic_add( sum.data(), count[i] );
+    });
+
+    if (sum() != 1000) {
+      Kokkos::atomic_add( &errors, 1 );
+    }
+  };
+
+  master(0,1);
+
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 4, 0 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 0, 4 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 2, 2 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 8, 0 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 0, 8 );
+  ASSERT_EQ( errors, 0 );
+
+  Kokkos::OpenMP::partition_master( master, 8, 8 );
+  ASSERT_EQ( errors, 0 );
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_UniqueToken.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_UniqueToken.cpp
new file mode 100644
index 0000000000..143a6d9910
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_UniqueToken.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_WorkGraph.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_WorkGraph.cpp
new file mode 100644
index 0000000000..ec6fa1653c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
index a6a76a03bd..bc39b1e160 100644
--- a/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Other.cpp
@@ -48,3 +48,5 @@
 #include
 #include
 #include
+
+#include
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_WorkGraph.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_WorkGraph.cpp
new file mode 100644
index 0000000000..de1638de5e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
index c11155c5c0..160b37a2c8 100644
--- a/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Other.cpp
@@ -48,3 +48,5 @@
 #include
 #include
 #include
+
+#include
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_WorkGraph.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_WorkGraph.cpp
new file mode 100644
index 0000000000..6b7dbb26db
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_WorkGraph.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/example/cmake_build/CMakeLists.txt b/lib/kokkos/example/cmake_build/CMakeLists.txt
index 4e149726ee..f92c5c6513 100644
--- a/lib/kokkos/example/cmake_build/CMakeLists.txt
+++ b/lib/kokkos/example/cmake_build/CMakeLists.txt
@@ -40,5 +40,7 @@ list(APPEND CMAKE_CXX_FLAGS ${CMAKE_CXX_FLAGS} -O3)
 
 add_subdirectory(${Example_SOURCE_DIR}/../.. ${Example_BINARY_DIR}/kokkos)
 
+include_directories(${Kokkos_INCLUDE_DIRS_RET})
+
 add_executable(example cmake_example.cpp)
 target_link_libraries(example kokkos)
diff --git a/lib/kokkos/example/feint/main.cpp b/lib/kokkos/example/feint/main.cpp
index 616e584bf6..57a8f8fafb 100644
--- a/lib/kokkos/example/feint/main.cpp
+++ b/lib/kokkos/example/feint/main.cpp
@@ -69,12 +69,26 @@ int main()
 
 #if defined( KOKKOS_ENABLE_OPENMP )
   {
-    // Use 4 cores per NUMA region, unless fewer available
 
-    const unsigned use_numa_count     = Kokkos::hwloc::get_available_numa_count();
-    const unsigned use_cores_per_numa = std::min( 4u , Kokkos::hwloc::get_available_cores_per_numa() );
+    int num_threads  = 0;
+    if ( Kokkos::hwloc::available() ) {
+      // Use 4 cores per NUMA region, unless fewer available
+      const unsigned use_numa_count     = Kokkos::hwloc::get_available_numa_count();
+      const unsigned use_cores_per_numa = std::min( 4u , Kokkos::hwloc::get_available_cores_per_numa() );
+      num_threads = use_numa_count * use_cores_per_numa;
 
-    Kokkos::OpenMP::initialize( use_numa_count * use_cores_per_numa );
+    }
+    else {
+      #pragma omp parallel
+      {
+        #pragma omp atomic
+        ++num_threads;
+      }
+      num_threads = std::max(4, num_threads/4);
+    }
+
+
+    Kokkos::OpenMP::initialize( num_threads );
 
     std::cout << "feint< OpenMP , NotUsingAtomic >" << std::endl ;
     Kokkos::Example::feint< Kokkos::OpenMP , false >();
diff --git a/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp b/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
index fb33aef56e..b6b8b2f5e0 100644
--- a/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
+++ b/lib/kokkos/example/global_2_local_ids/G2L_Main.cpp
@@ -138,7 +138,16 @@ int main(int argc, char *argv[])
 #endif
 
 #ifdef KOKKOS_ENABLE_OPENMP
-  Kokkos::OpenMP::initialize( threads_count );
+  int num_threads = 0;
+  #pragma omp parallel
+  {
+    #pragma omp atomic
+    ++num_threads;
+  }
+  if( num_threads > 3 ) {
+    num_threads = std::max(4, num_threads/4);
+  }
+  Kokkos::OpenMP::initialize( num_threads );
   num_errors += G2L::run_openmp(num_ids,num_find_iterations);
   Kokkos::OpenMP::finalize();
 #endif
diff --git a/lib/kokkos/example/grow_array/main.cpp b/lib/kokkos/example/grow_array/main.cpp
index e7438a9bf4..3f1d534d93 100644
--- a/lib/kokkos/example/grow_array/main.cpp
+++ b/lib/kokkos/example/grow_array/main.cpp
@@ -88,7 +88,7 @@ int main( int argc , char ** argv )
 #if defined( KOKKOS_ENABLE_OPENMP )
   {
     std::cout << "Kokkos::OpenMP" << std::endl ;
-    Kokkos::OpenMP::initialize( num_threads , use_numa , use_core );
+    Kokkos::OpenMP::initialize();
     Example::grow_array< Kokkos::OpenMP >( length_array , span_values );
     Kokkos::OpenMP::finalize();
   }
diff --git a/lib/kokkos/example/tutorial/03_simple_view/Makefile b/lib/kokkos/example/tutorial/03_simple_view/Makefile
index e716b765e7..32483a2555 100644
--- a/lib/kokkos/example/tutorial/03_simple_view/Makefile
+++ b/lib/kokkos/example/tutorial/03_simple_view/Makefile
@@ -33,6 +33,7 @@ include $(KOKKOS_PATH)/Makefile.kokkos
 
 build: $(EXE)
 
+#for unit testing only, for best preformance with OpenMP 4.0 or better
 test: $(EXE)
 	./$(EXE)
 
diff --git a/lib/kokkos/example/tutorial/Advanced_Views/Makefile b/lib/kokkos/example/tutorial/Advanced_Views/Makefile
index bc4012f68c..12ac5652e5 100644
--- a/lib/kokkos/example/tutorial/Advanced_Views/Makefile
+++ b/lib/kokkos/example/tutorial/Advanced_Views/Makefile
@@ -22,100 +22,102 @@ endif
 build:
 	mkdir -p 01_data_layouts
 	cd ./01_data_layouts; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_memory_traits
 	cd ./02_memory_traits; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_subviews
 	cd ./03_subviews; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 04_dualviews
 	cd ./04_dualviews; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 05_NVIDIA_UVM
 	cd ./05_NVIDIA_UVM; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
 	#mkdir -p 06_AtomicViews
 	#cd ./06_AtomicViews; \
-	#make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
 	#mkdir -p 07_Overlapping_DeepCopy
 	#cd ./07_Overlapping_DeepCopy; \
-	#make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
 
 build-insource:
 	cd ./01_data_layouts; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make build -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) build ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make build -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) build ${KOKKOS_SETTINGS}
+
 test:
 	cd ./01_data_layouts; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
 
 test-insource:
 	cd ./01_data_layouts; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make test -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) test ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make test -j 4 ${KOKKOS_SETTINGS}
+	#$(MAKE) test ${KOKKOS_SETTINGS}
+
 clean:
 	cd ./01_data_layouts; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/01_data_layouts/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/02_memory_traits/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/03_subviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/04_dualviews/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/05_NVIDIA_UVM/Makefile ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/06_AtomicViews/Makefile ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
+	#$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/07_Overlapping_DeepCopy/Makefile ${KOKKOS_SETTINGS}
 
 clean-insource:
 	cd ./01_data_layouts; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_memory_traits; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_subviews; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./04_dualviews; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./05_NVIDIA_UVM; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	#cd ./06_AtomicViews; \
-	#make clean ${KOKKOS_SETTINGS}
+	#$(MAKE) clean ${KOKKOS_SETTINGS}
 	#cd ./07_Overlapping_DeepCopy; \
-	#make clean ${KOKKOS_SETTINGS}
+	#$(MAKE) clean ${KOKKOS_SETTINGS}
diff --git a/lib/kokkos/example/tutorial/Algorithms/Makefile b/lib/kokkos/example/tutorial/Algorithms/Makefile
index ad0b76f9d6..4e70ba7d97 100644
--- a/lib/kokkos/example/tutorial/Algorithms/Makefile
+++ b/lib/kokkos/example/tutorial/Algorithms/Makefile
@@ -22,22 +22,22 @@ endif
 build:
 	mkdir -p 01_random_numbers
 	cd ./01_random_numbers; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
 
 build-insource:
 	cd ./01_random_numbers; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 test:
 	cd ./01_random_numbers; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
 
 test-insource:
 	cd ./01_random_numbers; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 clean:
 	cd ./01_random_numbers; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/01_random_numbers/Makefile ${KOKKOS_SETTINGS}
 
 clean-insource:
 	cd ./01_random_numbers; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
diff --git a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile
index 44fdf90f8a..4bf6d487ae 100644
--- a/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile
+++ b/lib/kokkos/example/tutorial/Hierarchical_Parallelism/Makefile
@@ -22,74 +22,74 @@ endif
 build:
 	mkdir -p 01_thread_teams
 	cd ./01_thread_teams; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 01_thread_teams_lambda
 	cd ./01_thread_teams_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_nested_parallel_for
 	cd ./02_nested_parallel_for; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_vectorization
 	cd ./03_vectorization; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 04_team_scan
 	cd ./04_team_scan; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
 
 build-insource:
 	cd ./01_thread_teams; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 test:
 	cd ./01_thread_teams; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
 
 test-insource:
 	cd ./01_thread_teams; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 clean:
 	cd ./01_thread_teams; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/01_thread_teams_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/02_nested_parallel_for/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/03_vectorization/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/04_team_scan/Makefile ${KOKKOS_SETTINGS}
 
 clean-insource:
 	cd ./01_thread_teams; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./01_thread_teams_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_nested_parallel_for; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_vectorization; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./04_team_scan; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
diff --git a/lib/kokkos/example/tutorial/Makefile b/lib/kokkos/example/tutorial/Makefile
index 063ace8aab..7b2732eeed 100644
--- a/lib/kokkos/example/tutorial/Makefile
+++ b/lib/kokkos/example/tutorial/Makefile
@@ -23,152 +23,152 @@ endif
 build:
 	mkdir -p 01_hello_world
 	cd ./01_hello_world; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 01_hello_world_lambda
 	cd ./01_hello_world_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_simple_reduce
 	cd ./02_simple_reduce; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 02_simple_reduce_lambda
 	cd ./02_simple_reduce_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_simple_view
 	cd ./03_simple_view; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 03_simple_view_lambda
 	cd ./03_simple_view_lambda; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 04_simple_memoryspaces
 	cd ./04_simple_memoryspaces; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p 05_simple_atomics
 	cd ./05_simple_atomics; \
-	make build -j 4 -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
 	mkdir -p Advanced_Views
 	cd ./Advanced_Views; \
-	make build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	mkdir -p Algorithms
 	cd ./Algorithms; \
-	make build -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	mkdir -p Hierarchical_Parallelism
 	cd ./Hierarchical_Parallelism; \
-	make build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 
 build-insource:
 	cd ./01_hello_world; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make build -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) build ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) build KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 test:
 	cd ./01_hello_world; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make test -j 4 -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make test -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 
 test-insource:
 	cd ./01_hello_world; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make test -j 4 ${KOKKOS_SETTINGS}
+	$(MAKE) test ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) test KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 clean:
 	cd ./01_hello_world; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world/Makefile ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/01_hello_world_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce/Makefile ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/02_simple_reduce_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view/Makefile ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/03_simple_view_lambda/Makefile ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/04_simple_memoryspaces/Makefile ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/05_simple_atomics/Makefile ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Advanced_Views/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Algorithms/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean -f ${KOKKOS_PATH}/example/tutorial/Hierarchical_Parallelism/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 
 clean-insource:
 	cd ./01_hello_world; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./01_hello_world_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./02_simple_reduce_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_simple_view; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./03_simple_view_lambda; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./04_simple_memoryspaces; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./05_simple_atomics; \
-	make clean ${KOKKOS_SETTINGS}
+	$(MAKE) clean ${KOKKOS_SETTINGS}
 	cd ./Advanced_Views; \
-	make clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Algorithms; \
-	make clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
 	cd ./Hierarchical_Parallelism; \
-	make clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
+	$(MAKE) clean KOKKOS_SETTINGS='${KOKKOS_SETTINGS}'
diff --git a/lib/kokkos/example/tutorial/launch_bounds/CMakeLists.txt b/lib/kokkos/example/tutorial/launch_bounds/CMakeLists.txt
new file mode 100644
index 0000000000..7c78db840f
--- /dev/null
+++ b/lib/kokkos/example/tutorial/launch_bounds/CMakeLists.txt
@@ -0,0 +1,10 @@
+
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
+INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR})
+
+# This is a tutorial, not a test, so we don't ask CTest to run it.
+TRIBITS_ADD_EXECUTABLE(
+  tutorial_02_simple_reduce
+  SOURCES simple_reduce.cpp
+  COMM serial mpi
+  )
diff --git a/lib/kokkos/example/tutorial/launch_bounds/Makefile b/lib/kokkos/example/tutorial/launch_bounds/Makefile
new file mode 100644
index 0000000000..5b605a4119
--- /dev/null
+++ b/lib/kokkos/example/tutorial/launch_bounds/Makefile
@@ -0,0 +1,56 @@
+KOKKOS_PATH = ../../..
+KOKKOS_SRC_PATH = ${KOKKOS_PATH}
+SRC = $(wildcard ${KOKKOS_SRC_PATH}/example/tutorial/launch_bounds/*.cpp)
+vpath %.cpp $(sort $(dir $(SRC)))
+
+default: build
+	echo "Start Build"
+
+ifneq (,$(findstring Cuda,$(KOKKOS_DEVICES)))
+CXX = ${KOKKOS_PATH}/bin/nvcc_wrapper
+CXXFLAGS = -O3
+LINK = ${CXX}
+LINKFLAGS = 
+EXE = launch_bounds.cuda
+KOKKOS_DEVICES = "Cuda,OpenMP"
+KOKKOS_ARCH = "SNB,Kepler35"
+else
+CXX = g++
+CXXFLAGS = -O3
+LINK = ${CXX}
+LINKFLAGS =  
+EXE = launch_bounds.host
+KOKKOS_DEVICES = "OpenMP"
+KOKKOS_ARCH = "SNB"
+endif
+
+# WAR for "undefined memcpy" w/ Ubuntu + CUDA 7.5
+CXXFLAGS += -D_FORCE_INLINES
+# Additional compile-time information
+CXXFLAGS += -Xptxas=-v
+
+DEPFLAGS = -M
+
+OBJ = $(notdir $(SRC:.cpp=.o))
+LIB =
+
+include $(KOKKOS_PATH)/Makefile.kokkos
+
+temp:
+	echo $(KOKKOS_INTERNAL_USE_CUDA) $(CUDA_PATH)
+
+build: $(EXE)
+
+test: $(EXE)
+	./$(EXE)
+
+$(EXE): $(OBJ) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(KOKKOS_LDFLAGS) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(KOKKOS_LIBS) $(LIB) -o $(EXE)
+
+clean: kokkos-clean 
+	rm -f *.o *.cuda *.host
+
+# Compilation rules
+
+%.o:%.cpp $(KOKKOS_CPP_DEPENDS)
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) $(EXTRA_INC) -c $< -o $(notdir $@)
diff --git a/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp b/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp
new file mode 100644
index 0000000000..9a26eda507
--- /dev/null
+++ b/lib/kokkos/example/tutorial/launch_bounds/launch_bounds_reduce.cpp
@@ -0,0 +1,173 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+//
+// First reduction (parallel_reduce) example:
+//   1. Start up Kokkos
+//   2. Execute a parallel_reduce loop in the default execution space,
+//      using a functor to define the loop body
+//   3. Shut down Kokkos
+//
+struct collision {
+// Reduction functor
+// For each i, we generate 10 hashes, look for and count collisions
+// We use parallel_reduce to count the total collisions
+// Note that we're just counting collisions within the 10 generated
+// one i.
+// This function was chosen as one that very simply can increase the
+// register count.
+  typedef int value_type;
+
+  KOKKOS_INLINE_FUNCTION
+  int hash(int q) const {
+	  // A simple hash by Justin Sobel
+	  // Thanks to Arash Partow (partow.net)
+	  char* fourchars = (char*)&q;
+	  int hash = 1315423911;
+	  for (int i=0; i<4; fourchars++, i++) {
+		  hash ^= ((hash<<5) + *fourchars + (hash >> 2));
+	  }
+	  return hash;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator () (const int i, int& lsum) const {
+	  //This is a silly function which generates 10 hashes
+	  // then checks for collisions
+	  int a = hash(i)%64;
+	  int b = hash(i*3)%64;
+	  int c = hash(i*5)%64;
+	  int d = hash(i*7)%64;
+	  int e = hash(i*11)%64;
+	  int f = hash(i*17)%64;
+	  int g = hash(i*23)%64;
+	  int h = hash(i*29)%64;
+	  int j = hash(i*31)%64;
+	  int k = hash(i*37)%64;
+
+
+	  if (a==b) lsum++;
+	  if (a==c) lsum++;
+	  if (a==d) lsum++;
+	  if (a==e) lsum++;
+	  if (a==f) lsum++;
+	  if (a==g) lsum++;
+	  if (a==h) lsum++;
+	  if (a==j) lsum++;
+	  if (a==k) lsum++;
+	  if (b==c) lsum++;
+	  if (b==d) lsum++;
+	  if (b==e) lsum++;
+	  if (b==f) lsum++;
+	  if (b==g) lsum++;
+	  if (b==h) lsum++;
+	  if (b==j) lsum++;
+	  if (b==k) lsum++;
+	  if (c==d) lsum++;
+	  if (c==e) lsum++;
+	  if (c==f) lsum++;
+	  if (c==g) lsum++;
+	  if (c==h) lsum++;
+	  if (c==j) lsum++;
+	  if (c==k) lsum++;
+	  if (d==e) lsum++;
+	  if (d==f) lsum++;
+	  if (d==g) lsum++;
+	  if (d==h) lsum++;
+	  if (d==j) lsum++;
+	  if (d==k) lsum++;
+	  if (e==f) lsum++;
+	  if (e==g) lsum++;
+	  if (e==h) lsum++;
+	  if (e==j) lsum++;
+	  if (e==k) lsum++;
+	  if (f==g) lsum++;
+	  if (f==h) lsum++;
+	  if (f==j) lsum++;
+	  if (f==k) lsum++;
+	  if (g==h) lsum++;
+	  if (g==j) lsum++;
+	  if (g==k) lsum++;
+	  if (h==j) lsum++;
+	  if (h==k) lsum++;
+	  if (j==k) lsum++;
+  }
+
+
+
+};
+
+int main (int argc, char* argv[]) {
+  Kokkos::initialize (argc, argv);
+  const int n = 10000;
+
+  // Compute and count hash collisions in
+  // parallel, using Kokkos.
+  // This is not really a useful algorithm, but it demonstrates the
+  // LaunchBounds functionality
+  int sum1 = 0;
+  int sum2 = 0;
+  
+  //Without LaunchBounds, the kernel uses 56 registers
+  Kokkos::parallel_reduce (n, collision (), sum1);
+
+  //With LaunchBounds, we can reduce the register usage to 32
+  Kokkos::parallel_reduce (Kokkos::RangePolicy>(0,n), collision (), sum2);
+
+  printf ("Number of collisions, "
+          "computed in parallel, is %i\n", sum1);
+
+  if (sum1 != sum2) {
+	  printf( "Uh-oh! Results do not match\n");
+	  return -1;
+  }
+
+  Kokkos::finalize();
+  
+
+  return 0;
+}
+
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index 5f2442102d..6d636dc7e4 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -1,7 +1,6 @@
 #!/bin/bash
 
 KOKKOS_DEVICES=""
-MAKE_J_OPTION="32"
 
 KOKKOS_DO_EXAMPLES="1"
 
@@ -70,7 +69,8 @@ do
       KOKKOS_DEBUG=yes
       ;;
     --make-j*)
-      MAKE_J_OPTION="${key#*=}"
+      echo "Warning: ${key} is deprecated"
+      echo "Call make with appropriate -j flag"
       ;;
     --no-examples)
       KOKKOS_DO_EXAMPLES="0"
@@ -110,23 +110,34 @@ do
       echo "--with-devices:                       Explicitly add a set of backends."
       echo ""
       echo "--arch=[OPT]:  Set target architectures. Options are:"
+      echo "               [AMD]"
+      echo "                 AMDAVX         = AMD CPU"
+      echo "               [ARM]"
       echo "                 ARMv80         = ARMv8.0 Compatible CPU"
       echo "                 ARMv81         = ARMv8.1 Compatible CPU"
       echo "                 ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU"
+      echo "               [IBM]"
+      echo "                 Power8         = IBM POWER8 CPUs"
+      echo "                 Power9         = IBM POWER9 CPUs"
+      echo "               [Intel]"
+      echo "                 WSM            = Intel Westmere CPUs"
       echo "                 SNB            = Intel Sandy/Ivy Bridge CPUs"
       echo "                 HSW            = Intel Haswell CPUs"
       echo "                 BDW            = Intel Broadwell Xeon E-class CPUs"
       echo "                 SKX            = Intel Sky Lake Xeon E-class HPC CPUs (AVX512)"
+      echo "               [Intel Xeon Phi]"
       echo "                 KNC            = Intel Knights Corner Xeon Phi"
       echo "                 KNL            = Intel Knights Landing Xeon Phi"
+      echo "               [NVIDIA]"
       echo "                 Kepler30       = NVIDIA Kepler generation CC 3.0"
+      echo "                 Kepler32       = NVIDIA Kepler generation CC 3.2"
       echo "                 Kepler35       = NVIDIA Kepler generation CC 3.5"
       echo "                 Kepler37       = NVIDIA Kepler generation CC 3.7"
+      echo "                 Maxwell50      = NVIDIA Maxwell generation CC 5.0"
+      echo "                 Maxwell52      = NVIDIA Maxwell generation CC 5.2"
+      echo "                 Maxwell53      = NVIDIA Maxwell generation CC 5.3"
       echo "                 Pascal60       = NVIDIA Pascal generation CC 6.0"
       echo "                 Pascal61       = NVIDIA Pascal generation CC 6.1"
-      echo "                 Maxwell50      = NVIDIA Maxwell generation CC 5.0"
-      echo "                 Power8         = IBM POWER8 CPUs"
-      echo "                 Power9         = IBM POWER9 CPUs"
       echo ""
       echo "--compiler=/Path/To/Compiler  Set the compiler."
       echo "--debug,-dbg:                 Enable Debugging."
@@ -142,10 +153,14 @@ do
       echo "                                tests.)"
       echo "--with-hwloc=/Path/To/Hwloc:  Set path to hwloc."
       echo "--with-options=[OPT]:         Additional options to Kokkos:"
+      echo "                                compiler_warnings"
       echo "                                aggressive_vectorization = add ivdep on loops"
+      echo "                                disable_profiling = do not compile with profiling hooks"
+      echo "                                "
       echo "--with-cuda-options=[OPT]:    Additional options to CUDA:"
       echo "                                force_uvm, use_ldg, enable_lambda, rdc"
-      echo "--make-j=[NUM]:               Set -j flag used during build."
+      echo "--make-j=[NUM]:               DEPRECATED: call make with appropriate"
+      echo "                                -j flag"
       exit 0
       ;;
     *)
@@ -237,27 +252,27 @@ else
   KOKKOS_INSTALL_PATH=${KOKKOS_TEST_INSTALL_PATH}
 fi
 
-mkdir install
+mkdir -p install
 echo "#Makefile to satisfy existens of target kokkos-clean before installing the library" > install/Makefile.kokkos
 echo "kokkos-clean:" >> install/Makefile.kokkos
 echo "" >> install/Makefile.kokkos
-mkdir core
-mkdir core/unit_test
-mkdir core/perf_test
-mkdir containers
-mkdir containers/unit_tests
-mkdir containers/performance_tests
-mkdir algorithms
-mkdir algorithms/unit_tests
-mkdir algorithms/performance_tests
-mkdir example
-mkdir example/fixture
-mkdir example/feint
-mkdir example/fenl
-mkdir example/tutorial
+mkdir -p core
+mkdir -p core/unit_test
+mkdir -p core/perf_test
+mkdir -p containers
+mkdir -p containers/unit_tests
+mkdir -p containers/performance_tests
+mkdir -p algorithms
+mkdir -p algorithms/unit_tests
+mkdir -p algorithms/performance_tests
+mkdir -p example
+mkdir -p example/fixture
+mkdir -p example/feint
+mkdir -p example/fenl
+mkdir -p example/tutorial
 
 if [ ${#KOKKOS_ENABLE_EXAMPLE_ICHOL} -gt 0 ]; then
-  mkdir example/ichol
+  mkdir -p example/ichol
 fi
 
 KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}"
@@ -266,115 +281,115 @@ KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}"
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/unit_test/Makefile
 echo "" >> core/unit_test/Makefile
 echo "all:" >> core/unit_test/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS}" >> core/unit_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS}" >> core/unit_test/Makefile
 echo "" >> core/unit_test/Makefile
 echo "test: all" >> core/unit_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} test" >> core/unit_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} test" >> core/unit_test/Makefile
 echo "" >> core/unit_test/Makefile
 echo "clean:" >> core/unit_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/unit_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/unit_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/unit_test/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > core/perf_test/Makefile
 echo "" >> core/perf_test/Makefile
 echo "all:" >> core/perf_test/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS}" >> core/perf_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS}" >> core/perf_test/Makefile
 echo "" >> core/perf_test/Makefile
 echo "test: all" >> core/perf_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} test" >> core/perf_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} test" >> core/perf_test/Makefile
 echo "" >> core/perf_test/Makefile
 echo "clean:" >> core/perf_test/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/perf_test/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/perf_test/Makefile ${KOKKOS_SETTINGS} clean" >> core/perf_test/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/unit_tests/Makefile
 echo "" >> containers/unit_tests/Makefile
 echo "all:" >> containers/unit_tests/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/unit_tests/Makefile
 echo "" >> containers/unit_tests/Makefile
 echo "test: all" >> containers/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/unit_tests/Makefile
 echo "" >> containers/unit_tests/Makefile
 echo "clean:" >> containers/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/unit_tests/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > containers/performance_tests/Makefile
 echo "" >> containers/performance_tests/Makefile
 echo "all:" >> containers/performance_tests/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/performance_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS}" >> containers/performance_tests/Makefile
 echo "" >> containers/performance_tests/Makefile
 echo "test: all" >> containers/performance_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/performance_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} test" >> containers/performance_tests/Makefile
 echo "" >> containers/performance_tests/Makefile
 echo "clean:" >> containers/performance_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/performance_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/containers/performance_tests/Makefile ${KOKKOS_SETTINGS} clean" >> containers/performance_tests/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > algorithms/unit_tests/Makefile
 echo "" >> algorithms/unit_tests/Makefile
 echo "all:" >> algorithms/unit_tests/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> algorithms/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS}" >> algorithms/unit_tests/Makefile
 echo "" >> algorithms/unit_tests/Makefile
 echo "test: all" >> algorithms/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> algorithms/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} test" >> algorithms/unit_tests/Makefile
 echo "" >> algorithms/unit_tests/Makefile
 echo "clean:" >> algorithms/unit_tests/Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> algorithms/unit_tests/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/algorithms/unit_tests/Makefile ${KOKKOS_SETTINGS} clean" >> algorithms/unit_tests/Makefile
 
 KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_TEST_INSTALL_PATH}"
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fixture/Makefile
 echo "" >> example/fixture/Makefile
 echo "all:" >> example/fixture/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS}" >> example/fixture/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS}" >> example/fixture/Makefile
 echo "" >> example/fixture/Makefile
 echo "test: all" >> example/fixture/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} test" >> example/fixture/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} test" >> example/fixture/Makefile
 echo "" >> example/fixture/Makefile
 echo "clean:" >> example/fixture/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} clean" >> example/fixture/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fixture/Makefile ${KOKKOS_SETTINGS} clean" >> example/fixture/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/feint/Makefile
 echo "" >> example/feint/Makefile
 echo "all:" >> example/feint/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS}" >> example/feint/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS}" >> example/feint/Makefile
 echo "" >> example/feint/Makefile
 echo "test: all" >> example/feint/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} test" >> example/feint/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} test" >> example/feint/Makefile
 echo "" >> example/feint/Makefile
 echo "clean:" >> example/feint/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} clean" >> example/feint/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/feint/Makefile ${KOKKOS_SETTINGS} clean" >> example/feint/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/fenl/Makefile
 echo "" >> example/fenl/Makefile
 echo "all:" >> example/fenl/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS}" >> example/fenl/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS}" >> example/fenl/Makefile
 echo "" >> example/fenl/Makefile
 echo "test: all" >> example/fenl/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} test" >> example/fenl/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} test" >> example/fenl/Makefile
 echo "" >> example/fenl/Makefile
 echo "clean:" >> example/fenl/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} clean" >> example/fenl/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/fenl/Makefile ${KOKKOS_SETTINGS} clean" >> example/fenl/Makefile
 
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/tutorial/Makefile
 echo "" >> example/tutorial/Makefile
 echo "build:" >> example/tutorial/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} build">> example/tutorial/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} build">> example/tutorial/Makefile
 echo "" >> example/tutorial/Makefile
 echo "test: build" >> example/tutorial/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} test" >> example/tutorial/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} test" >> example/tutorial/Makefile
 echo "" >> example/tutorial/Makefile
 echo "clean:" >> example/tutorial/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/tutorial/Makefile KOKKOS_SETTINGS='${KOKKOS_SETTINGS}' KOKKOS_PATH=${KOKKOS_PATH} clean" >> example/tutorial/Makefile
 
 if [ ${#KOKKOS_ENABLE_EXAMPLE_ICHOL} -gt 0 ]; then
 echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > example/ichol/Makefile
 echo "" >> example/ichol/Makefile
 echo "all:" >> example/ichol/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS}" >> example/ichol/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS}" >> example/ichol/Makefile
 echo "" >> example/ichol/Makefile
 echo "test: all" >> example/ichol/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} test" >> example/ichol/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} test" >> example/ichol/Makefile
 echo "" >> example/ichol/Makefile
 echo "clean:" >> example/ichol/Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} clean" >> example/ichol/Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/example/ichol/Makefile ${KOKKOS_SETTINGS} clean" >> example/ichol/Makefile
 fi
 
 KOKKOS_SETTINGS="${KOKKOS_SETTINGS_NO_KOKKOS_PATH} KOKKOS_PATH=${KOKKOS_PATH}"
@@ -385,62 +400,64 @@ echo "KOKKOS_SETTINGS=${KOKKOS_SETTINGS}" > Makefile
 echo "" >> Makefile
 echo "kokkoslib:" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} build-lib" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} build-lib" >> Makefile
 echo "" >> Makefile
 echo "install: kokkoslib" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} install" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_INSTALL_PATH} install" >> Makefile
 echo "" >> Makefile
 echo "kokkoslib-test:" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} build-lib" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} build-lib" >> Makefile
 echo "" >> Makefile
 echo "install-test: kokkoslib-test" >> Makefile
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -j ${MAKE_J_OPTION} -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} install" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} PREFIX=${KOKKOS_TEST_INSTALL_PATH} install" >> Makefile
 echo "" >> Makefile
 echo "build-test: install-test" >> Makefile
-echo -e "\tmake -C core/unit_test" >> Makefile
-echo -e "\tmake -C core/perf_test" >> Makefile
-echo -e "\tmake -C containers/unit_tests" >> Makefile
-echo -e "\tmake -C containers/performance_tests" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test" >> Makefile
+echo -e "\t\$(MAKE) -C core/perf_test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests" >> Makefile
+echo -e "\t\$(MAKE) -C containers/performance_tests" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests" >> Makefile
 if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
-echo -e "\tmake -C example/fixture" >> Makefile
-echo -e "\tmake -C example/feint" >> Makefile
-echo -e "\tmake -C example/fenl" >> Makefile
-echo -e "\tmake -C example/tutorial build" >> Makefile
+echo -e "\t\$(MAKE) -C example/fixture" >> Makefile
+echo -e "\t\$(MAKE) -C example/feint" >> Makefile
+echo -e "\t\$(MAKE) -C example/fenl" >> Makefile
+echo -e "\t\$(MAKE) -C example/tutorial build" >> Makefile
 fi
 echo "" >> Makefile
 echo "test: build-test" >> Makefile
-echo -e "\tmake -C core/unit_test test" >> Makefile
-echo -e "\tmake -C core/perf_test test" >> Makefile
-echo -e "\tmake -C containers/unit_tests test" >> Makefile
-echo -e "\tmake -C containers/performance_tests test" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile
+echo -e "\t\$(MAKE) -C core/perf_test test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/performance_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile
 if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
-echo -e "\tmake -C example/fixture test" >> Makefile
-echo -e "\tmake -C example/feint test" >> Makefile
-echo -e "\tmake -C example/fenl test" >> Makefile
-echo -e "\tmake -C example/tutorial test" >> Makefile
+echo -e "\t\$(MAKE) -C example/fixture test" >> Makefile
+echo -e "\t\$(MAKE) -C example/feint test" >> Makefile
+echo -e "\t\$(MAKE) -C example/fenl test" >> Makefile
+echo -e "\t\$(MAKE) -C example/tutorial test" >> Makefile
 fi
 echo "" >> Makefile
 echo "unit-tests-only:" >> Makefile
-echo -e "\tmake -C core/unit_test test" >> Makefile
-echo -e "\tmake -C containers/unit_tests test" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test test" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests test" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests test" >> Makefile
 echo "" >> Makefile
+
 echo "clean:" >> Makefile
-echo -e "\tmake -C core/unit_test clean" >> Makefile
-echo -e "\tmake -C core/perf_test clean" >> Makefile
-echo -e "\tmake -C containers/unit_tests clean" >> Makefile
-echo -e "\tmake -C containers/performance_tests clean" >> Makefile
-echo -e "\tmake -C algorithms/unit_tests clean" >> Makefile
+echo -e "\t\$(MAKE) -C core/unit_test clean" >> Makefile
+echo -e "\t\$(MAKE) -C core/perf_test clean" >> Makefile
+echo -e "\t\$(MAKE) -C containers/unit_tests clean" >> Makefile
+echo -e "\t\$(MAKE) -C containers/performance_tests clean" >> Makefile
+echo -e "\t\$(MAKE) -C algorithms/unit_tests clean" >> Makefile
 if [ ${KOKKOS_DO_EXAMPLES} -gt 0 ]; then
-echo -e "\tmake -C example/fixture clean" >> Makefile
-echo -e "\tmake -C example/feint clean" >> Makefile
-echo -e "\tmake -C example/fenl clean" >> Makefile
-echo -e "\tmake -C example/tutorial clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/fixture clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/feint clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/fenl clean" >> Makefile
+echo -e "\t\$(MAKE) -C example/tutorial clean" >> Makefile
 fi
 echo -e "\tcd core; \\" >> Makefile
-echo -e "\tmake -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} clean" >> Makefile
+echo -e "\t\$(MAKE) -f ${KOKKOS_PATH}/core/src/Makefile ${KOKKOS_SETTINGS} clean" >> Makefile
+
diff --git a/lib/kokkos/tpls/gtest/gtest/LICENSE b/lib/kokkos/tpls/gtest/gtest/LICENSE
new file mode 100644
index 0000000000..1941a11f8c
--- /dev/null
+++ b/lib/kokkos/tpls/gtest/gtest/LICENSE
@@ -0,0 +1,28 @@
+Copyright 2008, Google Inc.
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are
+met:
+
+    * Redistributions of source code must retain the above copyright
+notice, this list of conditions and the following disclaimer.
+    * Redistributions in binary form must reproduce the above
+copyright notice, this list of conditions and the following disclaimer
+in the documentation and/or other materials provided with the
+distribution.
+    * Neither the name of Google Inc. nor the names of its
+contributors may be used to endorse or promote products derived from
+this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
diff --git a/lib/kokkos/tpls/gtest/gtest/README b/lib/kokkos/tpls/gtest/gtest/README
new file mode 100644
index 0000000000..82964ecc32
--- /dev/null
+++ b/lib/kokkos/tpls/gtest/gtest/README
@@ -0,0 +1,13 @@
+This is a fused source version of gtest 1.7.0. All that should be necessary to
+start using gtest in your package is to declare the dependency and include
+gtest/gtest.h.
+
+However, because some of the packages that are developed in Sierra do not use a
+fused source version of gtest we need to make it possible for them to build with
+this version as well as with their native build. To facilitate this we have
+created symlinks for the other gtest headers that they use to the fused source
+gtest.h. This will make it possible for them find the headers while still using
+the fuse source version. This should not have any ill effects since the header is
+protected and allows for only using the non-gtest.h headers in their files.
+
+
diff --git a/lib/kokkos/tpls/gtest/gtest/gtest-all.cc b/lib/kokkos/tpls/gtest/gtest/gtest-all.cc
new file mode 100644
index 0000000000..538c78db93
--- /dev/null
+++ b/lib/kokkos/tpls/gtest/gtest/gtest-all.cc
@@ -0,0 +1,9594 @@
+// Copyright 2008, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: mheule@google.com (Markus Heule)
+//
+// Google C++ Testing Framework (Google Test)
+//
+// Sometimes it's desirable to build Google Test by compiling a single file.
+// This file serves this purpose.
+
+// This line ensures that gtest.h can be compiled on its own, even
+// when it's fused.
+#include "gtest/gtest.h"
+
+// The following lines pull in the real gtest *.cc files.
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+//
+// The Google C++ Testing Framework (Google Test)
+
+// Copyright 2007, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+//
+// Utilities for testing Google Test itself and code that uses Google Test
+// (e.g. frameworks built on top of Google Test).
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_SPI_H_
+#define GTEST_INCLUDE_GTEST_GTEST_SPI_H_
+
+
+namespace testing {
+
+// This helper class can be used to mock out Google Test failure reporting
+// so that we can test Google Test or code that builds on Google Test.
+//
+// An object of this class appends a TestPartResult object to the
+// TestPartResultArray object given in the constructor whenever a Google Test
+// failure is reported. It can either intercept only failures that are
+// generated in the same thread that created this object or it can intercept
+// all generated failures. The scope of this mock object can be controlled with
+// the second argument to the two arguments constructor.
+class GTEST_API_ ScopedFakeTestPartResultReporter
+    : public TestPartResultReporterInterface {
+ public:
+  // The two possible mocking modes of this object.
+  enum InterceptMode {
+    INTERCEPT_ONLY_CURRENT_THREAD,  // Intercepts only thread local failures.
+    INTERCEPT_ALL_THREADS           // Intercepts all failures.
+  };
+
+  // The c'tor sets this object as the test part result reporter used
+  // by Google Test.  The 'result' parameter specifies where to report the
+  // results. This reporter will only catch failures generated in the current
+  // thread. DEPRECATED
+  explicit ScopedFakeTestPartResultReporter(TestPartResultArray* result);
+
+  // Same as above, but you can choose the interception scope of this object.
+  ScopedFakeTestPartResultReporter(InterceptMode intercept_mode,
+                                   TestPartResultArray* result);
+
+  // The d'tor restores the previous test part result reporter.
+  virtual ~ScopedFakeTestPartResultReporter();
+
+  // Appends the TestPartResult object to the TestPartResultArray
+  // received in the constructor.
+  //
+  // This method is from the TestPartResultReporterInterface
+  // interface.
+  virtual void ReportTestPartResult(const TestPartResult& result);
+ private:
+  void Init();
+
+  const InterceptMode intercept_mode_;
+  TestPartResultReporterInterface* old_reporter_;
+  TestPartResultArray* const result_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ScopedFakeTestPartResultReporter);
+};
+
+namespace internal {
+
+// A helper class for implementing EXPECT_FATAL_FAILURE() and
+// EXPECT_NONFATAL_FAILURE().  Its destructor verifies that the given
+// TestPartResultArray contains exactly one failure that has the given
+// type and contains the given substring.  If that's not the case, a
+// non-fatal failure will be generated.
+class GTEST_API_ SingleFailureChecker {
+ public:
+  // The constructor remembers the arguments.
+  SingleFailureChecker(const TestPartResultArray* results,
+                       TestPartResult::Type type,
+                       const string& substr);
+  ~SingleFailureChecker();
+ private:
+  const TestPartResultArray* const results_;
+  const TestPartResult::Type type_;
+  const string substr_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(SingleFailureChecker);
+};
+
+}  // namespace internal
+
+}  // namespace testing
+
+// A set of macros for testing Google Test assertions or code that's expected
+// to generate Google Test fatal failures.  It verifies that the given
+// statement will cause exactly one fatal Google Test failure with 'substr'
+// being part of the failure message.
+//
+// There are two different versions of this macro. EXPECT_FATAL_FAILURE only
+// affects and considers failures generated in the current thread and
+// EXPECT_FATAL_FAILURE_ON_ALL_THREADS does the same but for all threads.
+//
+// The verification of the assertion is done correctly even when the statement
+// throws an exception or aborts the current function.
+//
+// Known restrictions:
+//   - 'statement' cannot reference local non-static variables or
+//     non-static members of the current object.
+//   - 'statement' cannot return a value.
+//   - You cannot stream a failure message to this macro.
+//
+// Note that even though the implementations of the following two
+// macros are much alike, we cannot refactor them to use a common
+// helper macro, due to some peculiarity in how the preprocessor
+// works.  The AcceptsMacroThatExpandsToUnprotectedComma test in
+// gtest_unittest.cc will fail to compile if we do that.
+#define EXPECT_FATAL_FAILURE(statement, substr) \
+  do { \
+    class GTestExpectFatalFailureHelper {\
+     public:\
+      static void Execute() { statement; }\
+    };\
+    ::testing::TestPartResultArray gtest_failures;\
+    ::testing::internal::SingleFailureChecker gtest_checker(\
+        >est_failures, ::testing::TestPartResult::kFatalFailure, (substr));\
+    {\
+      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
+          ::testing::ScopedFakeTestPartResultReporter:: \
+          INTERCEPT_ONLY_CURRENT_THREAD, >est_failures);\
+      GTestExpectFatalFailureHelper::Execute();\
+    }\
+  } while (::testing::internal::AlwaysFalse())
+
+#define EXPECT_FATAL_FAILURE_ON_ALL_THREADS(statement, substr) \
+  do { \
+    class GTestExpectFatalFailureHelper {\
+     public:\
+      static void Execute() { statement; }\
+    };\
+    ::testing::TestPartResultArray gtest_failures;\
+    ::testing::internal::SingleFailureChecker gtest_checker(\
+        >est_failures, ::testing::TestPartResult::kFatalFailure, (substr));\
+    {\
+      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
+          ::testing::ScopedFakeTestPartResultReporter:: \
+          INTERCEPT_ALL_THREADS, >est_failures);\
+      GTestExpectFatalFailureHelper::Execute();\
+    }\
+  } while (::testing::internal::AlwaysFalse())
+
+// A macro for testing Google Test assertions or code that's expected to
+// generate Google Test non-fatal failures.  It asserts that the given
+// statement will cause exactly one non-fatal Google Test failure with 'substr'
+// being part of the failure message.
+//
+// There are two different versions of this macro. EXPECT_NONFATAL_FAILURE only
+// affects and considers failures generated in the current thread and
+// EXPECT_NONFATAL_FAILURE_ON_ALL_THREADS does the same but for all threads.
+//
+// 'statement' is allowed to reference local variables and members of
+// the current object.
+//
+// The verification of the assertion is done correctly even when the statement
+// throws an exception or aborts the current function.
+//
+// Known restrictions:
+//   - You cannot stream a failure message to this macro.
+//
+// Note that even though the implementations of the following two
+// macros are much alike, we cannot refactor them to use a common
+// helper macro, due to some peculiarity in how the preprocessor
+// works.  If we do that, the code won't compile when the user gives
+// EXPECT_NONFATAL_FAILURE() a statement that contains a macro that
+// expands to code containing an unprotected comma.  The
+// AcceptsMacroThatExpandsToUnprotectedComma test in gtest_unittest.cc
+// catches that.
+//
+// For the same reason, we have to write
+//   if (::testing::internal::AlwaysTrue()) { statement; }
+// instead of
+//   GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement)
+// to avoid an MSVC warning on unreachable code.
+#define EXPECT_NONFATAL_FAILURE(statement, substr) \
+  do {\
+    ::testing::TestPartResultArray gtest_failures;\
+    ::testing::internal::SingleFailureChecker gtest_checker(\
+        >est_failures, ::testing::TestPartResult::kNonFatalFailure, \
+        (substr));\
+    {\
+      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
+          ::testing::ScopedFakeTestPartResultReporter:: \
+          INTERCEPT_ONLY_CURRENT_THREAD, >est_failures);\
+      if (::testing::internal::AlwaysTrue()) { statement; }\
+    }\
+  } while (::testing::internal::AlwaysFalse())
+
+#define EXPECT_NONFATAL_FAILURE_ON_ALL_THREADS(statement, substr) \
+  do {\
+    ::testing::TestPartResultArray gtest_failures;\
+    ::testing::internal::SingleFailureChecker gtest_checker(\
+        >est_failures, ::testing::TestPartResult::kNonFatalFailure, \
+        (substr));\
+    {\
+      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
+          ::testing::ScopedFakeTestPartResultReporter::INTERCEPT_ALL_THREADS, \
+          >est_failures);\
+      if (::testing::internal::AlwaysTrue()) { statement; }\
+    }\
+  } while (::testing::internal::AlwaysFalse())
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_SPI_H_
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+#include 
+#include 
+#include 
+#include   // NOLINT
+#include 
+#include 
+
+#if GTEST_OS_LINUX
+
+// TODO(kenton@google.com): Use autoconf to detect availability of
+// gettimeofday().
+# define GTEST_HAS_GETTIMEOFDAY_ 1
+
+# include   // NOLINT
+# include   // NOLINT
+# include   // NOLINT
+// Declares vsnprintf().  This header is not available on Windows.
+# include   // NOLINT
+# include   // NOLINT
+# include   // NOLINT
+# include   // NOLINT
+# include 
+
+#elif GTEST_OS_SYMBIAN
+# define GTEST_HAS_GETTIMEOFDAY_ 1
+# include   // NOLINT
+
+#elif GTEST_OS_ZOS
+# define GTEST_HAS_GETTIMEOFDAY_ 1
+# include   // NOLINT
+
+// On z/OS we additionally need strings.h for strcasecmp.
+# include   // NOLINT
+
+#elif GTEST_OS_WINDOWS_MOBILE  // We are on Windows CE.
+
+# include   // NOLINT
+
+#elif GTEST_OS_WINDOWS  // We are on Windows proper.
+
+# include   // NOLINT
+# include   // NOLINT
+# include   // NOLINT
+# include   // NOLINT
+
+# if GTEST_OS_WINDOWS_MINGW
+// MinGW has gettimeofday() but not _ftime64().
+// TODO(kenton@google.com): Use autoconf to detect availability of
+//   gettimeofday().
+// TODO(kenton@google.com): There are other ways to get the time on
+//   Windows, like GetTickCount() or GetSystemTimeAsFileTime().  MinGW
+//   supports these.  consider using them instead.
+#  define GTEST_HAS_GETTIMEOFDAY_ 1
+#  include   // NOLINT
+# endif  // GTEST_OS_WINDOWS_MINGW
+
+// cpplint thinks that the header is already included, so we want to
+// silence it.
+# include   // NOLINT
+
+#else
+
+// Assume other platforms have gettimeofday().
+// TODO(kenton@google.com): Use autoconf to detect availability of
+//   gettimeofday().
+# define GTEST_HAS_GETTIMEOFDAY_ 1
+
+// cpplint thinks that the header is already included, so we want to
+// silence it.
+# include   // NOLINT
+# include   // NOLINT
+
+#endif  // GTEST_OS_LINUX
+
+#if GTEST_HAS_EXCEPTIONS
+# include 
+#endif
+
+#if GTEST_CAN_STREAM_RESULTS_
+# include   // NOLINT
+# include   // NOLINT
+#endif
+
+// Indicates that this translation unit is part of Google Test's
+// implementation.  It must come before gtest-internal-inl.h is
+// included, or there will be a compiler error.  This trick is to
+// prevent a user from accidentally including gtest-internal-inl.h in
+// his code.
+#define GTEST_IMPLEMENTATION_ 1
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+
+// Utility functions and classes used by the Google C++ testing framework.
+//
+// Author: wan@google.com (Zhanyong Wan)
+//
+// This file contains purely Google Test's internal implementation.  Please
+// DO NOT #INCLUDE IT IN A USER PROGRAM.
+
+#ifndef GTEST_SRC_GTEST_INTERNAL_INL_H_
+#define GTEST_SRC_GTEST_INTERNAL_INL_H_
+
+// GTEST_IMPLEMENTATION_ is defined to 1 iff the current translation unit is
+// part of Google Test's implementation; otherwise it's undefined.
+#if !GTEST_IMPLEMENTATION_
+// A user is trying to include this from his code - just say no.
+# error "gtest-internal-inl.h is part of Google Test's internal implementation."
+# error "It must not be included except by Google Test itself."
+#endif  // GTEST_IMPLEMENTATION_
+
+#ifndef _WIN32_WCE
+# include 
+#endif  // !_WIN32_WCE
+#include 
+#include   // For strtoll/_strtoul64/malloc/free.
+#include   // For memmove.
+
+#include 
+#include 
+#include 
+
+
+#if GTEST_CAN_STREAM_RESULTS_
+# include   // NOLINT
+# include   // NOLINT
+#endif
+
+#if GTEST_OS_WINDOWS
+# include   // NOLINT
+#endif  // GTEST_OS_WINDOWS
+
+
+namespace testing {
+
+// Declares the flags.
+//
+// We don't want the users to modify this flag in the code, but want
+// Google Test's own unit tests to be able to access it. Therefore we
+// declare it here as opposed to in gtest.h.
+GTEST_DECLARE_bool_(death_test_use_fork);
+
+namespace internal {
+
+// The value of GetTestTypeId() as seen from within the Google Test
+// library.  This is solely for testing GetTestTypeId().
+GTEST_API_ extern const TypeId kTestTypeIdInGoogleTest;
+
+// Names of the flags (needed for parsing Google Test flags).
+const char kAlsoRunDisabledTestsFlag[] = "also_run_disabled_tests";
+const char kBreakOnFailureFlag[] = "break_on_failure";
+const char kCatchExceptionsFlag[] = "catch_exceptions";
+const char kColorFlag[] = "color";
+const char kFilterFlag[] = "filter";
+const char kListTestsFlag[] = "list_tests";
+const char kOutputFlag[] = "output";
+const char kPrintTimeFlag[] = "print_time";
+const char kRandomSeedFlag[] = "random_seed";
+const char kRepeatFlag[] = "repeat";
+const char kShuffleFlag[] = "shuffle";
+const char kStackTraceDepthFlag[] = "stack_trace_depth";
+const char kStreamResultToFlag[] = "stream_result_to";
+const char kThrowOnFailureFlag[] = "throw_on_failure";
+
+// A valid random seed must be in [1, kMaxRandomSeed].
+const int kMaxRandomSeed = 99999;
+
+// g_help_flag is true iff the --help flag or an equivalent form is
+// specified on the command line.
+GTEST_API_ extern bool g_help_flag;
+
+// Returns the current time in milliseconds.
+GTEST_API_ TimeInMillis GetTimeInMillis();
+
+// Returns true iff Google Test should use colors in the output.
+GTEST_API_ bool ShouldUseColor(bool stdout_is_tty);
+
+// Formats the given time in milliseconds as seconds.
+GTEST_API_ std::string FormatTimeInMillisAsSeconds(TimeInMillis ms);
+
+// Converts the given time in milliseconds to a date string in the ISO 8601
+// format, without the timezone information.  N.B.: due to the use the
+// non-reentrant localtime() function, this function is not thread safe.  Do
+// not use it in any code that can be called from multiple threads.
+GTEST_API_ std::string FormatEpochTimeInMillisAsIso8601(TimeInMillis ms);
+
+// Parses a string for an Int32 flag, in the form of "--flag=value".
+//
+// On success, stores the value of the flag in *value, and returns
+// true.  On failure, returns false without changing *value.
+GTEST_API_ bool ParseInt32Flag(
+    const char* str, const char* flag, Int32* value);
+
+// Returns a random seed in range [1, kMaxRandomSeed] based on the
+// given --gtest_random_seed flag value.
+inline int GetRandomSeedFromFlag(Int32 random_seed_flag) {
+  const unsigned int raw_seed = (random_seed_flag == 0) ?
+      static_cast(GetTimeInMillis()) :
+      static_cast(random_seed_flag);
+
+  // Normalizes the actual seed to range [1, kMaxRandomSeed] such that
+  // it's easy to type.
+  const int normalized_seed =
+      static_cast((raw_seed - 1U) %
+                       static_cast(kMaxRandomSeed)) + 1;
+  return normalized_seed;
+}
+
+// Returns the first valid random seed after 'seed'.  The behavior is
+// undefined if 'seed' is invalid.  The seed after kMaxRandomSeed is
+// considered to be 1.
+inline int GetNextRandomSeed(int seed) {
+  GTEST_CHECK_(1 <= seed && seed <= kMaxRandomSeed)
+      << "Invalid random seed " << seed << " - must be in [1, "
+      << kMaxRandomSeed << "].";
+  const int next_seed = seed + 1;
+  return (next_seed > kMaxRandomSeed) ? 1 : next_seed;
+}
+
+// This class saves the values of all Google Test flags in its c'tor, and
+// restores them in its d'tor.
+class GTestFlagSaver {
+ public:
+  // The c'tor.
+  GTestFlagSaver() {
+    also_run_disabled_tests_ = GTEST_FLAG(also_run_disabled_tests);
+    break_on_failure_ = GTEST_FLAG(break_on_failure);
+    catch_exceptions_ = GTEST_FLAG(catch_exceptions);
+    color_ = GTEST_FLAG(color);
+    death_test_style_ = GTEST_FLAG(death_test_style);
+    death_test_use_fork_ = GTEST_FLAG(death_test_use_fork);
+    filter_ = GTEST_FLAG(filter);
+    internal_run_death_test_ = GTEST_FLAG(internal_run_death_test);
+    list_tests_ = GTEST_FLAG(list_tests);
+    output_ = GTEST_FLAG(output);
+    print_time_ = GTEST_FLAG(print_time);
+    random_seed_ = GTEST_FLAG(random_seed);
+    repeat_ = GTEST_FLAG(repeat);
+    shuffle_ = GTEST_FLAG(shuffle);
+    stack_trace_depth_ = GTEST_FLAG(stack_trace_depth);
+    stream_result_to_ = GTEST_FLAG(stream_result_to);
+    throw_on_failure_ = GTEST_FLAG(throw_on_failure);
+  }
+
+  // The d'tor is not virtual.  DO NOT INHERIT FROM THIS CLASS.
+  ~GTestFlagSaver() {
+    GTEST_FLAG(also_run_disabled_tests) = also_run_disabled_tests_;
+    GTEST_FLAG(break_on_failure) = break_on_failure_;
+    GTEST_FLAG(catch_exceptions) = catch_exceptions_;
+    GTEST_FLAG(color) = color_;
+    GTEST_FLAG(death_test_style) = death_test_style_;
+    GTEST_FLAG(death_test_use_fork) = death_test_use_fork_;
+    GTEST_FLAG(filter) = filter_;
+    GTEST_FLAG(internal_run_death_test) = internal_run_death_test_;
+    GTEST_FLAG(list_tests) = list_tests_;
+    GTEST_FLAG(output) = output_;
+    GTEST_FLAG(print_time) = print_time_;
+    GTEST_FLAG(random_seed) = random_seed_;
+    GTEST_FLAG(repeat) = repeat_;
+    GTEST_FLAG(shuffle) = shuffle_;
+    GTEST_FLAG(stack_trace_depth) = stack_trace_depth_;
+    GTEST_FLAG(stream_result_to) = stream_result_to_;
+    GTEST_FLAG(throw_on_failure) = throw_on_failure_;
+  }
+
+ private:
+  // Fields for saving the original values of flags.
+  bool also_run_disabled_tests_;
+  bool break_on_failure_;
+  bool catch_exceptions_;
+  std::string color_;
+  std::string death_test_style_;
+  bool death_test_use_fork_;
+  std::string filter_;
+  std::string internal_run_death_test_;
+  bool list_tests_;
+  std::string output_;
+  bool print_time_;
+  internal::Int32 random_seed_;
+  internal::Int32 repeat_;
+  bool shuffle_;
+  internal::Int32 stack_trace_depth_;
+  std::string stream_result_to_;
+  bool throw_on_failure_;
+} GTEST_ATTRIBUTE_UNUSED_;
+
+// Converts a Unicode code point to a narrow string in UTF-8 encoding.
+// code_point parameter is of type UInt32 because wchar_t may not be
+// wide enough to contain a code point.
+// If the code_point is not a valid Unicode code point
+// (i.e. outside of Unicode range U+0 to U+10FFFF) it will be converted
+// to "(Invalid Unicode 0xXXXXXXXX)".
+GTEST_API_ std::string CodePointToUtf8(UInt32 code_point);
+
+// Converts a wide string to a narrow string in UTF-8 encoding.
+// The wide string is assumed to have the following encoding:
+//   UTF-16 if sizeof(wchar_t) == 2 (on Windows, Cygwin, Symbian OS)
+//   UTF-32 if sizeof(wchar_t) == 4 (on Linux)
+// Parameter str points to a null-terminated wide string.
+// Parameter num_chars may additionally limit the number
+// of wchar_t characters processed. -1 is used when the entire string
+// should be processed.
+// If the string contains code points that are not valid Unicode code points
+// (i.e. outside of Unicode range U+0 to U+10FFFF) they will be output
+// as '(Invalid Unicode 0xXXXXXXXX)'. If the string is in UTF16 encoding
+// and contains invalid UTF-16 surrogate pairs, values in those pairs
+// will be encoded as individual Unicode characters from Basic Normal Plane.
+GTEST_API_ std::string WideStringToUtf8(const wchar_t* str, int num_chars);
+
+// Reads the GTEST_SHARD_STATUS_FILE environment variable, and creates the file
+// if the variable is present. If a file already exists at this location, this
+// function will write over it. If the variable is present, but the file cannot
+// be created, prints an error and exits.
+void WriteToShardStatusFileIfNeeded();
+
+// Checks whether sharding is enabled by examining the relevant
+// environment variable values. If the variables are present,
+// but inconsistent (e.g., shard_index >= total_shards), prints
+// an error and exits. If in_subprocess_for_death_test, sharding is
+// disabled because it must only be applied to the original test
+// process. Otherwise, we could filter out death tests we intended to execute.
+GTEST_API_ bool ShouldShard(const char* total_shards_str,
+                            const char* shard_index_str,
+                            bool in_subprocess_for_death_test);
+
+// Parses the environment variable var as an Int32. If it is unset,
+// returns default_val. If it is not an Int32, prints an error and
+// and aborts.
+GTEST_API_ Int32 Int32FromEnvOrDie(const char* env_var, Int32 default_val);
+
+// Given the total number of shards, the shard index, and the test id,
+// returns true iff the test should be run on this shard. The test id is
+// some arbitrary but unique non-negative integer assigned to each test
+// method. Assumes that 0 <= shard_index < total_shards.
+GTEST_API_ bool ShouldRunTestOnShard(
+    int total_shards, int shard_index, int test_id);
+
+// STL container utilities.
+
+// Returns the number of elements in the given container that satisfy
+// the given predicate.
+template 
+inline int CountIf(const Container& c, Predicate predicate) {
+  // Implemented as an explicit loop since std::count_if() in libCstd on
+  // Solaris has a non-standard signature.
+  int count = 0;
+  for (typename Container::const_iterator it = c.begin(); it != c.end(); ++it) {
+    if (predicate(*it))
+      ++count;
+  }
+  return count;
+}
+
+// Applies a function/functor to each element in the container.
+template 
+void ForEach(const Container& c, Functor functor) {
+  std::for_each(c.begin(), c.end(), functor);
+}
+
+// Returns the i-th element of the vector, or default_value if i is not
+// in range [0, v.size()).
+template 
+inline E GetElementOr(const std::vector& v, int i, E default_value) {
+  return (i < 0 || i >= static_cast(v.size())) ? default_value : v[i];
+}
+
+// Performs an in-place shuffle of a range of the vector's elements.
+// 'begin' and 'end' are element indices as an STL-style range;
+// i.e. [begin, end) are shuffled, where 'end' == size() means to
+// shuffle to the end of the vector.
+template 
+void ShuffleRange(internal::Random* random, int begin, int end,
+                  std::vector* v) {
+  const int size = static_cast(v->size());
+  GTEST_CHECK_(0 <= begin && begin <= size)
+      << "Invalid shuffle range start " << begin << ": must be in range [0, "
+      << size << "].";
+  GTEST_CHECK_(begin <= end && end <= size)
+      << "Invalid shuffle range finish " << end << ": must be in range ["
+      << begin << ", " << size << "].";
+
+  // Fisher-Yates shuffle, from
+  // http://en.wikipedia.org/wiki/Fisher-Yates_shuffle
+  for (int range_width = end - begin; range_width >= 2; range_width--) {
+    const int last_in_range = begin + range_width - 1;
+    const int selected = begin + random->Generate(range_width);
+    std::swap((*v)[selected], (*v)[last_in_range]);
+  }
+}
+
+// Performs an in-place shuffle of the vector's elements.
+template 
+inline void Shuffle(internal::Random* random, std::vector* v) {
+  ShuffleRange(random, 0, static_cast(v->size()), v);
+}
+
+// A function for deleting an object.  Handy for being used as a
+// functor.
+template 
+static void Delete(T* x) {
+  delete x;
+}
+
+// A predicate that checks the key of a TestProperty against a known key.
+//
+// TestPropertyKeyIs is copyable.
+class TestPropertyKeyIs {
+ public:
+  // Constructor.
+  //
+  // TestPropertyKeyIs has NO default constructor.
+  explicit TestPropertyKeyIs(const std::string& key) : key_(key) {}
+
+  // Returns true iff the test name of test property matches on key_.
+  bool operator()(const TestProperty& test_property) const {
+    return test_property.key() == key_;
+  }
+
+ private:
+  std::string key_;
+};
+
+// Class UnitTestOptions.
+//
+// This class contains functions for processing options the user
+// specifies when running the tests.  It has only static members.
+//
+// In most cases, the user can specify an option using either an
+// environment variable or a command line flag.  E.g. you can set the
+// test filter using either GTEST_FILTER or --gtest_filter.  If both
+// the variable and the flag are present, the latter overrides the
+// former.
+class GTEST_API_ UnitTestOptions {
+ public:
+  // Functions for processing the gtest_output flag.
+
+  // Returns the output format, or "" for normal printed output.
+  static std::string GetOutputFormat();
+
+  // Returns the absolute path of the requested output file, or the
+  // default (test_detail.xml in the original working directory) if
+  // none was explicitly specified.
+  static std::string GetAbsolutePathToOutputFile();
+
+  // Functions for processing the gtest_filter flag.
+
+  // Returns true iff the wildcard pattern matches the string.  The
+  // first ':' or '\0' character in pattern marks the end of it.
+  //
+  // This recursive algorithm isn't very efficient, but is clear and
+  // works well enough for matching test names, which are short.
+  static bool PatternMatchesString(const char *pattern, const char *str);
+
+  // Returns true iff the user-specified filter matches the test case
+  // name and the test name.
+  static bool FilterMatchesTest(const std::string &test_case_name,
+                                const std::string &test_name);
+
+#if GTEST_OS_WINDOWS
+  // Function for supporting the gtest_catch_exception flag.
+
+  // Returns EXCEPTION_EXECUTE_HANDLER if Google Test should handle the
+  // given SEH exception, or EXCEPTION_CONTINUE_SEARCH otherwise.
+  // This function is useful as an __except condition.
+  static int GTestShouldProcessSEH(DWORD exception_code);
+#endif  // GTEST_OS_WINDOWS
+
+  // Returns true if "name" matches the ':' separated list of glob-style
+  // filters in "filter".
+  static bool MatchesFilter(const std::string& name, const char* filter);
+};
+
+// Returns the current application's name, removing directory path if that
+// is present.  Used by UnitTestOptions::GetOutputFile.
+GTEST_API_ FilePath GetCurrentExecutableName();
+
+// The role interface for getting the OS stack trace as a string.
+class OsStackTraceGetterInterface {
+ public:
+  OsStackTraceGetterInterface() {}
+  virtual ~OsStackTraceGetterInterface() {}
+
+  // Returns the current OS stack trace as an std::string.  Parameters:
+  //
+  //   max_depth  - the maximum number of stack frames to be included
+  //                in the trace.
+  //   skip_count - the number of top frames to be skipped; doesn't count
+  //                against max_depth.
+  virtual string CurrentStackTrace(int max_depth, int skip_count) = 0;
+
+  // UponLeavingGTest() should be called immediately before Google Test calls
+  // user code. It saves some information about the current stack that
+  // CurrentStackTrace() will use to find and hide Google Test stack frames.
+  virtual void UponLeavingGTest() = 0;
+
+ private:
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(OsStackTraceGetterInterface);
+};
+
+// A working implementation of the OsStackTraceGetterInterface interface.
+class OsStackTraceGetter : public OsStackTraceGetterInterface {
+ public:
+  OsStackTraceGetter() : caller_frame_(NULL) {}
+
+  virtual string CurrentStackTrace(int max_depth, int skip_count)
+      GTEST_LOCK_EXCLUDED_(mutex_);
+
+  virtual void UponLeavingGTest() GTEST_LOCK_EXCLUDED_(mutex_);
+
+  // This string is inserted in place of stack frames that are part of
+  // Google Test's implementation.
+  static const char* const kElidedFramesMarker;
+
+ private:
+  Mutex mutex_;  // protects all internal state
+
+  // We save the stack frame below the frame that calls user code.
+  // We do this because the address of the frame immediately below
+  // the user code changes between the call to UponLeavingGTest()
+  // and any calls to CurrentStackTrace() from within the user code.
+  void* caller_frame_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(OsStackTraceGetter);
+};
+
+// Information about a Google Test trace point.
+struct TraceInfo {
+  const char* file;
+  int line;
+  std::string message;
+};
+
+// This is the default global test part result reporter used in UnitTestImpl.
+// This class should only be used by UnitTestImpl.
+class DefaultGlobalTestPartResultReporter
+  : public TestPartResultReporterInterface {
+ public:
+  explicit DefaultGlobalTestPartResultReporter(UnitTestImpl* unit_test);
+  // Implements the TestPartResultReporterInterface. Reports the test part
+  // result in the current test.
+  virtual void ReportTestPartResult(const TestPartResult& result);
+
+ private:
+  UnitTestImpl* const unit_test_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(DefaultGlobalTestPartResultReporter);
+};
+
+// This is the default per thread test part result reporter used in
+// UnitTestImpl. This class should only be used by UnitTestImpl.
+class DefaultPerThreadTestPartResultReporter
+    : public TestPartResultReporterInterface {
+ public:
+  explicit DefaultPerThreadTestPartResultReporter(UnitTestImpl* unit_test);
+  // Implements the TestPartResultReporterInterface. The implementation just
+  // delegates to the current global test part result reporter of *unit_test_.
+  virtual void ReportTestPartResult(const TestPartResult& result);
+
+ private:
+  UnitTestImpl* const unit_test_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(DefaultPerThreadTestPartResultReporter);
+};
+
+// The private implementation of the UnitTest class.  We don't protect
+// the methods under a mutex, as this class is not accessible by a
+// user and the UnitTest class that delegates work to this class does
+// proper locking.
+class GTEST_API_ UnitTestImpl {
+ public:
+  explicit UnitTestImpl(UnitTest* parent);
+  virtual ~UnitTestImpl();
+
+  // There are two different ways to register your own TestPartResultReporter.
+  // You can register your own repoter to listen either only for test results
+  // from the current thread or for results from all threads.
+  // By default, each per-thread test result repoter just passes a new
+  // TestPartResult to the global test result reporter, which registers the
+  // test part result for the currently running test.
+
+  // Returns the global test part result reporter.
+  TestPartResultReporterInterface* GetGlobalTestPartResultReporter();
+
+  // Sets the global test part result reporter.
+  void SetGlobalTestPartResultReporter(
+      TestPartResultReporterInterface* reporter);
+
+  // Returns the test part result reporter for the current thread.
+  TestPartResultReporterInterface* GetTestPartResultReporterForCurrentThread();
+
+  // Sets the test part result reporter for the current thread.
+  void SetTestPartResultReporterForCurrentThread(
+      TestPartResultReporterInterface* reporter);
+
+  // Gets the number of successful test cases.
+  int successful_test_case_count() const;
+
+  // Gets the number of failed test cases.
+  int failed_test_case_count() const;
+
+  // Gets the number of all test cases.
+  int total_test_case_count() const;
+
+  // Gets the number of all test cases that contain at least one test
+  // that should run.
+  int test_case_to_run_count() const;
+
+  // Gets the number of successful tests.
+  int successful_test_count() const;
+
+  // Gets the number of failed tests.
+  int failed_test_count() const;
+
+  // Gets the number of disabled tests that will be reported in the XML report.
+  int reportable_disabled_test_count() const;
+
+  // Gets the number of disabled tests.
+  int disabled_test_count() const;
+
+  // Gets the number of tests to be printed in the XML report.
+  int reportable_test_count() const;
+
+  // Gets the number of all tests.
+  int total_test_count() const;
+
+  // Gets the number of tests that should run.
+  int test_to_run_count() const;
+
+  // Gets the time of the test program start, in ms from the start of the
+  // UNIX epoch.
+  TimeInMillis start_timestamp() const { return start_timestamp_; }
+
+  // Gets the elapsed time, in milliseconds.
+  TimeInMillis elapsed_time() const { return elapsed_time_; }
+
+  // Returns true iff the unit test passed (i.e. all test cases passed).
+  bool Passed() const { return !Failed(); }
+
+  // Returns true iff the unit test failed (i.e. some test case failed
+  // or something outside of all tests failed).
+  bool Failed() const {
+    return failed_test_case_count() > 0 || ad_hoc_test_result()->Failed();
+  }
+
+  // Gets the i-th test case among all the test cases. i can range from 0 to
+  // total_test_case_count() - 1. If i is not in that range, returns NULL.
+  const TestCase* GetTestCase(int i) const {
+    const int index = GetElementOr(test_case_indices_, i, -1);
+    return index < 0 ? NULL : test_cases_[i];
+  }
+
+  // Gets the i-th test case among all the test cases. i can range from 0 to
+  // total_test_case_count() - 1. If i is not in that range, returns NULL.
+  TestCase* GetMutableTestCase(int i) {
+    const int index = GetElementOr(test_case_indices_, i, -1);
+    return index < 0 ? NULL : test_cases_[index];
+  }
+
+  // Provides access to the event listener list.
+  TestEventListeners* listeners() { return &listeners_; }
+
+  // Returns the TestResult for the test that's currently running, or
+  // the TestResult for the ad hoc test if no test is running.
+  TestResult* current_test_result();
+
+  // Returns the TestResult for the ad hoc test.
+  const TestResult* ad_hoc_test_result() const { return &ad_hoc_test_result_; }
+
+  // Sets the OS stack trace getter.
+  //
+  // Does nothing if the input and the current OS stack trace getter
+  // are the same; otherwise, deletes the old getter and makes the
+  // input the current getter.
+  void set_os_stack_trace_getter(OsStackTraceGetterInterface* getter);
+
+  // Returns the current OS stack trace getter if it is not NULL;
+  // otherwise, creates an OsStackTraceGetter, makes it the current
+  // getter, and returns it.
+  OsStackTraceGetterInterface* os_stack_trace_getter();
+
+  // Returns the current OS stack trace as an std::string.
+  //
+  // The maximum number of stack frames to be included is specified by
+  // the gtest_stack_trace_depth flag.  The skip_count parameter
+  // specifies the number of top frames to be skipped, which doesn't
+  // count against the number of frames to be included.
+  //
+  // For example, if Foo() calls Bar(), which in turn calls
+  // CurrentOsStackTraceExceptTop(1), Foo() will be included in the
+  // trace but Bar() and CurrentOsStackTraceExceptTop() won't.
+  std::string CurrentOsStackTraceExceptTop(int skip_count) GTEST_NO_INLINE_;
+
+  // Finds and returns a TestCase with the given name.  If one doesn't
+  // exist, creates one and returns it.
+  //
+  // Arguments:
+  //
+  //   test_case_name: name of the test case
+  //   type_param:     the name of the test's type parameter, or NULL if
+  //                   this is not a typed or a type-parameterized test.
+  //   set_up_tc:      pointer to the function that sets up the test case
+  //   tear_down_tc:   pointer to the function that tears down the test case
+  TestCase* GetTestCase(const char* test_case_name,
+                        const char* type_param,
+                        Test::SetUpTestCaseFunc set_up_tc,
+                        Test::TearDownTestCaseFunc tear_down_tc);
+
+  // Adds a TestInfo to the unit test.
+  //
+  // Arguments:
+  //
+  //   set_up_tc:    pointer to the function that sets up the test case
+  //   tear_down_tc: pointer to the function that tears down the test case
+  //   test_info:    the TestInfo object
+  void AddTestInfo(Test::SetUpTestCaseFunc set_up_tc,
+                   Test::TearDownTestCaseFunc tear_down_tc,
+                   TestInfo* test_info) {
+    // In order to support thread-safe death tests, we need to
+    // remember the original working directory when the test program
+    // was first invoked.  We cannot do this in RUN_ALL_TESTS(), as
+    // the user may have changed the current directory before calling
+    // RUN_ALL_TESTS().  Therefore we capture the current directory in
+    // AddTestInfo(), which is called to register a TEST or TEST_F
+    // before main() is reached.
+    if (original_working_dir_.IsEmpty()) {
+      original_working_dir_.Set(FilePath::GetCurrentDir());
+      GTEST_CHECK_(!original_working_dir_.IsEmpty())
+          << "Failed to get the current working directory.";
+    }
+
+    GetTestCase(test_info->test_case_name(),
+                test_info->type_param(),
+                set_up_tc,
+                tear_down_tc)->AddTestInfo(test_info);
+  }
+
+#if GTEST_HAS_PARAM_TEST
+  // Returns ParameterizedTestCaseRegistry object used to keep track of
+  // value-parameterized tests and instantiate and register them.
+  internal::ParameterizedTestCaseRegistry& parameterized_test_registry() {
+    return parameterized_test_registry_;
+  }
+#endif  // GTEST_HAS_PARAM_TEST
+
+  // Sets the TestCase object for the test that's currently running.
+  void set_current_test_case(TestCase* a_current_test_case) {
+    current_test_case_ = a_current_test_case;
+  }
+
+  // Sets the TestInfo object for the test that's currently running.  If
+  // current_test_info is NULL, the assertion results will be stored in
+  // ad_hoc_test_result_.
+  void set_current_test_info(TestInfo* a_current_test_info) {
+    current_test_info_ = a_current_test_info;
+  }
+
+  // Registers all parameterized tests defined using TEST_P and
+  // INSTANTIATE_TEST_CASE_P, creating regular tests for each test/parameter
+  // combination. This method can be called more then once; it has guards
+  // protecting from registering the tests more then once.  If
+  // value-parameterized tests are disabled, RegisterParameterizedTests is
+  // present but does nothing.
+  void RegisterParameterizedTests();
+
+  // Runs all tests in this UnitTest object, prints the result, and
+  // returns true if all tests are successful.  If any exception is
+  // thrown during a test, this test is considered to be failed, but
+  // the rest of the tests will still be run.
+  bool RunAllTests();
+
+  // Clears the results of all tests, except the ad hoc tests.
+  void ClearNonAdHocTestResult() {
+    ForEach(test_cases_, TestCase::ClearTestCaseResult);
+  }
+
+  // Clears the results of ad-hoc test assertions.
+  void ClearAdHocTestResult() {
+    ad_hoc_test_result_.Clear();
+  }
+
+  // Adds a TestProperty to the current TestResult object when invoked in a
+  // context of a test or a test case, or to the global property set. If the
+  // result already contains a property with the same key, the value will be
+  // updated.
+  void RecordProperty(const TestProperty& test_property);
+
+  enum ReactionToSharding {
+    HONOR_SHARDING_PROTOCOL,
+    IGNORE_SHARDING_PROTOCOL
+  };
+
+  // Matches the full name of each test against the user-specified
+  // filter to decide whether the test should run, then records the
+  // result in each TestCase and TestInfo object.
+  // If shard_tests == HONOR_SHARDING_PROTOCOL, further filters tests
+  // based on sharding variables in the environment.
+  // Returns the number of tests that should run.
+  int FilterTests(ReactionToSharding shard_tests);
+
+  // Prints the names of the tests matching the user-specified filter flag.
+  void ListTestsMatchingFilter();
+
+  const TestCase* current_test_case() const { return current_test_case_; }
+  TestInfo* current_test_info() { return current_test_info_; }
+  const TestInfo* current_test_info() const { return current_test_info_; }
+
+  // Returns the vector of environments that need to be set-up/torn-down
+  // before/after the tests are run.
+  std::vector& environments() { return environments_; }
+
+  // Getters for the per-thread Google Test trace stack.
+  std::vector& gtest_trace_stack() {
+    return *(gtest_trace_stack_.pointer());
+  }
+  const std::vector& gtest_trace_stack() const {
+    return gtest_trace_stack_.get();
+  }
+
+#if GTEST_HAS_DEATH_TEST
+  void InitDeathTestSubprocessControlInfo() {
+    internal_run_death_test_flag_.reset(ParseInternalRunDeathTestFlag());
+  }
+  // Returns a pointer to the parsed --gtest_internal_run_death_test
+  // flag, or NULL if that flag was not specified.
+  // This information is useful only in a death test child process.
+  // Must not be called before a call to InitGoogleTest.
+  const InternalRunDeathTestFlag* internal_run_death_test_flag() const {
+    return internal_run_death_test_flag_.get();
+  }
+
+  // Returns a pointer to the current death test factory.
+  internal::DeathTestFactory* death_test_factory() {
+    return death_test_factory_.get();
+  }
+
+  void SuppressTestEventsIfInSubprocess();
+
+  friend class ReplaceDeathTestFactory;
+#endif  // GTEST_HAS_DEATH_TEST
+
+  // Initializes the event listener performing XML output as specified by
+  // UnitTestOptions. Must not be called before InitGoogleTest.
+  void ConfigureXmlOutput();
+
+#if GTEST_CAN_STREAM_RESULTS_
+  // Initializes the event listener for streaming test results to a socket.
+  // Must not be called before InitGoogleTest.
+  void ConfigureStreamingOutput();
+#endif
+
+  // Performs initialization dependent upon flag values obtained in
+  // ParseGoogleTestFlagsOnly.  Is called from InitGoogleTest after the call to
+  // ParseGoogleTestFlagsOnly.  In case a user neglects to call InitGoogleTest
+  // this function is also called from RunAllTests.  Since this function can be
+  // called more than once, it has to be idempotent.
+  void PostFlagParsingInit();
+
+  // Gets the random seed used at the start of the current test iteration.
+  int random_seed() const { return random_seed_; }
+
+  // Gets the random number generator.
+  internal::Random* random() { return &random_; }
+
+  // Shuffles all test cases, and the tests within each test case,
+  // making sure that death tests are still run first.
+  void ShuffleTests();
+
+  // Restores the test cases and tests to their order before the first shuffle.
+  void UnshuffleTests();
+
+  // Returns the value of GTEST_FLAG(catch_exceptions) at the moment
+  // UnitTest::Run() starts.
+  bool catch_exceptions() const { return catch_exceptions_; }
+
+ private:
+  friend class ::testing::UnitTest;
+
+  // Used by UnitTest::Run() to capture the state of
+  // GTEST_FLAG(catch_exceptions) at the moment it starts.
+  void set_catch_exceptions(bool value) { catch_exceptions_ = value; }
+
+  // The UnitTest object that owns this implementation object.
+  UnitTest* const parent_;
+
+  // The working directory when the first TEST() or TEST_F() was
+  // executed.
+  internal::FilePath original_working_dir_;
+
+  // The default test part result reporters.
+  DefaultGlobalTestPartResultReporter default_global_test_part_result_reporter_;
+  DefaultPerThreadTestPartResultReporter
+      default_per_thread_test_part_result_reporter_;
+
+  // Points to (but doesn't own) the global test part result reporter.
+  TestPartResultReporterInterface* global_test_part_result_repoter_;
+
+  // Protects read and write access to global_test_part_result_reporter_.
+  internal::Mutex global_test_part_result_reporter_mutex_;
+
+  // Points to (but doesn't own) the per-thread test part result reporter.
+  internal::ThreadLocal
+      per_thread_test_part_result_reporter_;
+
+  // The vector of environments that need to be set-up/torn-down
+  // before/after the tests are run.
+  std::vector environments_;
+
+  // The vector of TestCases in their original order.  It owns the
+  // elements in the vector.
+  std::vector test_cases_;
+
+  // Provides a level of indirection for the test case list to allow
+  // easy shuffling and restoring the test case order.  The i-th
+  // element of this vector is the index of the i-th test case in the
+  // shuffled order.
+  std::vector test_case_indices_;
+
+#if GTEST_HAS_PARAM_TEST
+  // ParameterizedTestRegistry object used to register value-parameterized
+  // tests.
+  internal::ParameterizedTestCaseRegistry parameterized_test_registry_;
+
+  // Indicates whether RegisterParameterizedTests() has been called already.
+  bool parameterized_tests_registered_;
+#endif  // GTEST_HAS_PARAM_TEST
+
+  // Index of the last death test case registered.  Initially -1.
+  int last_death_test_case_;
+
+  // This points to the TestCase for the currently running test.  It
+  // changes as Google Test goes through one test case after another.
+  // When no test is running, this is set to NULL and Google Test
+  // stores assertion results in ad_hoc_test_result_.  Initially NULL.
+  TestCase* current_test_case_;
+
+  // This points to the TestInfo for the currently running test.  It
+  // changes as Google Test goes through one test after another.  When
+  // no test is running, this is set to NULL and Google Test stores
+  // assertion results in ad_hoc_test_result_.  Initially NULL.
+  TestInfo* current_test_info_;
+
+  // Normally, a user only writes assertions inside a TEST or TEST_F,
+  // or inside a function called by a TEST or TEST_F.  Since Google
+  // Test keeps track of which test is current running, it can
+  // associate such an assertion with the test it belongs to.
+  //
+  // If an assertion is encountered when no TEST or TEST_F is running,
+  // Google Test attributes the assertion result to an imaginary "ad hoc"
+  // test, and records the result in ad_hoc_test_result_.
+  TestResult ad_hoc_test_result_;
+
+  // The list of event listeners that can be used to track events inside
+  // Google Test.
+  TestEventListeners listeners_;
+
+  // The OS stack trace getter.  Will be deleted when the UnitTest
+  // object is destructed.  By default, an OsStackTraceGetter is used,
+  // but the user can set this field to use a custom getter if that is
+  // desired.
+  OsStackTraceGetterInterface* os_stack_trace_getter_;
+
+  // True iff PostFlagParsingInit() has been called.
+  bool post_flag_parse_init_performed_;
+
+  // The random number seed used at the beginning of the test run.
+  int random_seed_;
+
+  // Our random number generator.
+  internal::Random random_;
+
+  // The time of the test program start, in ms from the start of the
+  // UNIX epoch.
+  TimeInMillis start_timestamp_;
+
+  // How long the test took to run, in milliseconds.
+  TimeInMillis elapsed_time_;
+
+#if GTEST_HAS_DEATH_TEST
+  // The decomposed components of the gtest_internal_run_death_test flag,
+  // parsed when RUN_ALL_TESTS is called.
+  internal::scoped_ptr internal_run_death_test_flag_;
+  internal::scoped_ptr death_test_factory_;
+#endif  // GTEST_HAS_DEATH_TEST
+
+  // A per-thread stack of traces created by the SCOPED_TRACE() macro.
+  internal::ThreadLocal > gtest_trace_stack_;
+
+  // The value of GTEST_FLAG(catch_exceptions) at the moment RunAllTests()
+  // starts.
+  bool catch_exceptions_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(UnitTestImpl);
+};  // class UnitTestImpl
+
+// Convenience function for accessing the global UnitTest
+// implementation object.
+inline UnitTestImpl* GetUnitTestImpl() {
+  return UnitTest::GetInstance()->impl();
+}
+
+#if GTEST_USES_SIMPLE_RE
+
+// Internal helper functions for implementing the simple regular
+// expression matcher.
+GTEST_API_ bool IsInSet(char ch, const char* str);
+GTEST_API_ bool IsAsciiDigit(char ch);
+GTEST_API_ bool IsAsciiPunct(char ch);
+GTEST_API_ bool IsRepeat(char ch);
+GTEST_API_ bool IsAsciiWhiteSpace(char ch);
+GTEST_API_ bool IsAsciiWordChar(char ch);
+GTEST_API_ bool IsValidEscape(char ch);
+GTEST_API_ bool AtomMatchesChar(bool escaped, char pattern, char ch);
+GTEST_API_ bool ValidateRegex(const char* regex);
+GTEST_API_ bool MatchRegexAtHead(const char* regex, const char* str);
+GTEST_API_ bool MatchRepetitionAndRegexAtHead(
+    bool escaped, char ch, char repeat, const char* regex, const char* str);
+GTEST_API_ bool MatchRegexAnywhere(const char* regex, const char* str);
+
+#endif  // GTEST_USES_SIMPLE_RE
+
+// Parses the command line for Google Test flags, without initializing
+// other parts of Google Test.
+GTEST_API_ void ParseGoogleTestFlagsOnly(int* argc, char** argv);
+GTEST_API_ void ParseGoogleTestFlagsOnly(int* argc, wchar_t** argv);
+
+#if GTEST_HAS_DEATH_TEST
+
+// Returns the message describing the last system error, regardless of the
+// platform.
+GTEST_API_ std::string GetLastErrnoDescription();
+
+# if GTEST_OS_WINDOWS
+// Provides leak-safe Windows kernel handle ownership.
+class AutoHandle {
+ public:
+  AutoHandle() : handle_(INVALID_HANDLE_VALUE) {}
+  explicit AutoHandle(HANDLE handle) : handle_(handle) {}
+
+  ~AutoHandle() { Reset(); }
+
+  HANDLE Get() const { return handle_; }
+  void Reset() { Reset(INVALID_HANDLE_VALUE); }
+  void Reset(HANDLE handle) {
+    if (handle != handle_) {
+      if (handle_ != INVALID_HANDLE_VALUE)
+        ::CloseHandle(handle_);
+      handle_ = handle;
+    }
+  }
+
+ private:
+  HANDLE handle_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(AutoHandle);
+};
+# endif  // GTEST_OS_WINDOWS
+
+// Attempts to parse a string into a positive integer pointed to by the
+// number parameter.  Returns true if that is possible.
+// GTEST_HAS_DEATH_TEST implies that we have ::std::string, so we can use
+// it here.
+template 
+bool ParseNaturalNumber(const ::std::string& str, Integer* number) {
+  // Fail fast if the given string does not begin with a digit;
+  // this bypasses strtoXXX's "optional leading whitespace and plus
+  // or minus sign" semantics, which are undesirable here.
+  if (str.empty() || !IsDigit(str[0])) {
+    return false;
+  }
+  errno = 0;
+
+  char* end;
+  // BiggestConvertible is the largest integer type that system-provided
+  // string-to-number conversion routines can return.
+
+# if GTEST_OS_WINDOWS && !defined(__GNUC__)
+
+  // MSVC and C++ Builder define __int64 instead of the standard long long.
+  typedef unsigned __int64 BiggestConvertible;
+  const BiggestConvertible parsed = _strtoui64(str.c_str(), &end, 10);
+
+# else
+
+  typedef unsigned long long BiggestConvertible;  // NOLINT
+  const BiggestConvertible parsed = strtoull(str.c_str(), &end, 10);
+
+# endif  // GTEST_OS_WINDOWS && !defined(__GNUC__)
+
+  const bool parse_success = *end == '\0' && errno == 0;
+
+  // TODO(vladl@google.com): Convert this to compile time assertion when it is
+  // available.
+  GTEST_CHECK_(sizeof(Integer) <= sizeof(parsed));
+
+  const Integer result = static_cast(parsed);
+  if (parse_success && static_cast(result) == parsed) {
+    *number = result;
+    return true;
+  }
+  return false;
+}
+#endif  // GTEST_HAS_DEATH_TEST
+
+// TestResult contains some private methods that should be hidden from
+// Google Test user but are required for testing. This class allow our tests
+// to access them.
+//
+// This class is supplied only for the purpose of testing Google Test's own
+// constructs. Do not use it in user tests, either directly or indirectly.
+class TestResultAccessor {
+ public:
+  static void RecordProperty(TestResult* test_result,
+                             const std::string& xml_element,
+                             const TestProperty& property) {
+    test_result->RecordProperty(xml_element, property);
+  }
+
+  static void ClearTestPartResults(TestResult* test_result) {
+    test_result->ClearTestPartResults();
+  }
+
+  static const std::vector& test_part_results(
+      const TestResult& test_result) {
+    return test_result.test_part_results();
+  }
+};
+
+#if GTEST_CAN_STREAM_RESULTS_
+
+// Streams test results to the given port on the given host machine.
+class StreamingListener : public EmptyTestEventListener {
+ public:
+  // Abstract base class for writing strings to a socket.
+  class AbstractSocketWriter {
+   public:
+    virtual ~AbstractSocketWriter() {}
+
+    // Sends a string to the socket.
+    virtual void Send(const string& message) = 0;
+
+    // Closes the socket.
+    virtual void CloseConnection() {}
+
+    // Sends a string and a newline to the socket.
+    void SendLn(const string& message) {
+      Send(message + "\n");
+    }
+  };
+
+  // Concrete class for actually writing strings to a socket.
+  class SocketWriter : public AbstractSocketWriter {
+   public:
+    SocketWriter(const string& host, const string& port)
+        : sockfd_(-1), host_name_(host), port_num_(port) {
+      MakeConnection();
+    }
+
+    virtual ~SocketWriter() {
+      if (sockfd_ != -1)
+        CloseConnection();
+    }
+
+    // Sends a string to the socket.
+    virtual void Send(const string& message) {
+      GTEST_CHECK_(sockfd_ != -1)
+          << "Send() can be called only when there is a connection.";
+
+      const int len = static_cast(message.length());
+      if (write(sockfd_, message.c_str(), len) != len) {
+        GTEST_LOG_(WARNING)
+            << "stream_result_to: failed to stream to "
+            << host_name_ << ":" << port_num_;
+      }
+    }
+
+   private:
+    // Creates a client socket and connects to the server.
+    void MakeConnection();
+
+    // Closes the socket.
+    void CloseConnection() {
+      GTEST_CHECK_(sockfd_ != -1)
+          << "CloseConnection() can be called only when there is a connection.";
+
+      close(sockfd_);
+      sockfd_ = -1;
+    }
+
+    int sockfd_;  // socket file descriptor
+    const string host_name_;
+    const string port_num_;
+
+    GTEST_DISALLOW_COPY_AND_ASSIGN_(SocketWriter);
+  };  // class SocketWriter
+
+  // Escapes '=', '&', '%', and '\n' characters in str as "%xx".
+  static string UrlEncode(const char* str);
+
+  StreamingListener(const string& host, const string& port)
+      : socket_writer_(new SocketWriter(host, port)) { Start(); }
+
+  explicit StreamingListener(AbstractSocketWriter* socket_writer)
+      : socket_writer_(socket_writer) { Start(); }
+
+  void OnTestProgramStart(const UnitTest& /* unit_test */) {
+    SendLn("event=TestProgramStart");
+  }
+
+  void OnTestProgramEnd(const UnitTest& unit_test) {
+    // Note that Google Test current only report elapsed time for each
+    // test iteration, not for the entire test program.
+    SendLn("event=TestProgramEnd&passed=" + FormatBool(unit_test.Passed()));
+
+    // Notify the streaming server to stop.
+    socket_writer_->CloseConnection();
+  }
+
+  void OnTestIterationStart(const UnitTest& /* unit_test */, int iteration) {
+    SendLn("event=TestIterationStart&iteration=" +
+           StreamableToString(iteration));
+  }
+
+  void OnTestIterationEnd(const UnitTest& unit_test, int /* iteration */) {
+    SendLn("event=TestIterationEnd&passed=" +
+           FormatBool(unit_test.Passed()) + "&elapsed_time=" +
+           StreamableToString(unit_test.elapsed_time()) + "ms");
+  }
+
+  void OnTestCaseStart(const TestCase& test_case) {
+    SendLn(std::string("event=TestCaseStart&name=") + test_case.name());
+  }
+
+  void OnTestCaseEnd(const TestCase& test_case) {
+    SendLn("event=TestCaseEnd&passed=" + FormatBool(test_case.Passed())
+           + "&elapsed_time=" + StreamableToString(test_case.elapsed_time())
+           + "ms");
+  }
+
+  void OnTestStart(const TestInfo& test_info) {
+    SendLn(std::string("event=TestStart&name=") + test_info.name());
+  }
+
+  void OnTestEnd(const TestInfo& test_info) {
+    SendLn("event=TestEnd&passed=" +
+           FormatBool((test_info.result())->Passed()) +
+           "&elapsed_time=" +
+           StreamableToString((test_info.result())->elapsed_time()) + "ms");
+  }
+
+  void OnTestPartResult(const TestPartResult& test_part_result) {
+    const char* file_name = test_part_result.file_name();
+    if (file_name == NULL)
+      file_name = "";
+    SendLn("event=TestPartResult&file=" + UrlEncode(file_name) +
+           "&line=" + StreamableToString(test_part_result.line_number()) +
+           "&message=" + UrlEncode(test_part_result.message()));
+  }
+
+ private:
+  // Sends the given message and a newline to the socket.
+  void SendLn(const string& message) { socket_writer_->SendLn(message); }
+
+  // Called at the start of streaming to notify the receiver what
+  // protocol we are using.
+  void Start() { SendLn("gtest_streaming_protocol_version=1.0"); }
+
+  string FormatBool(bool value) { return value ? "1" : "0"; }
+
+  const scoped_ptr socket_writer_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(StreamingListener);
+};  // class StreamingListener
+
+#endif  // GTEST_CAN_STREAM_RESULTS_
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_SRC_GTEST_INTERNAL_INL_H_
+#undef GTEST_IMPLEMENTATION_
+
+#if GTEST_OS_WINDOWS
+# define vsnprintf _vsnprintf
+#endif  // GTEST_OS_WINDOWS
+
+namespace testing {
+
+using internal::CountIf;
+using internal::ForEach;
+using internal::GetElementOr;
+using internal::Shuffle;
+
+// Constants.
+
+// A test whose test case name or test name matches this filter is
+// disabled and not run.
+static const char kDisableTestFilter[] = "DISABLED_*:*/DISABLED_*";
+
+// A test case whose name matches this filter is considered a death
+// test case and will be run before test cases whose name doesn't
+// match this filter.
+static const char kDeathTestCaseFilter[] = "*DeathTest:*DeathTest/*";
+
+// A test filter that matches everything.
+static const char kUniversalFilter[] = "*";
+
+// The default output file for XML output.
+static const char kDefaultOutputFile[] = "test_detail.xml";
+
+// The environment variable name for the test shard index.
+static const char kTestShardIndex[] = "GTEST_SHARD_INDEX";
+// The environment variable name for the total number of test shards.
+static const char kTestTotalShards[] = "GTEST_TOTAL_SHARDS";
+// The environment variable name for the test shard status file.
+static const char kTestShardStatusFile[] = "GTEST_SHARD_STATUS_FILE";
+
+namespace internal {
+
+// The text used in failure messages to indicate the start of the
+// stack trace.
+const char kStackTraceMarker[] = "\nStack trace:\n";
+
+// g_help_flag is true iff the --help flag or an equivalent form is
+// specified on the command line.
+bool g_help_flag = false;
+
+}  // namespace internal
+
+static const char* GetDefaultFilter() {
+  return kUniversalFilter;
+}
+
+GTEST_DEFINE_bool_(
+    also_run_disabled_tests,
+    internal::BoolFromGTestEnv("also_run_disabled_tests", false),
+    "Run disabled tests too, in addition to the tests normally being run.");
+
+GTEST_DEFINE_bool_(
+    break_on_failure,
+    internal::BoolFromGTestEnv("break_on_failure", false),
+    "True iff a failed assertion should be a debugger break-point.");
+
+GTEST_DEFINE_bool_(
+    catch_exceptions,
+    internal::BoolFromGTestEnv("catch_exceptions", true),
+    "True iff " GTEST_NAME_
+    " should catch exceptions and treat them as test failures.");
+
+GTEST_DEFINE_string_(
+    color,
+    internal::StringFromGTestEnv("color", "auto"),
+    "Whether to use colors in the output.  Valid values: yes, no, "
+    "and auto.  'auto' means to use colors if the output is "
+    "being sent to a terminal and the TERM environment variable "
+    "is set to a terminal type that supports colors.");
+
+GTEST_DEFINE_string_(
+    filter,
+    internal::StringFromGTestEnv("filter", GetDefaultFilter()),
+    "A colon-separated list of glob (not regex) patterns "
+    "for filtering the tests to run, optionally followed by a "
+    "'-' and a : separated list of negative patterns (tests to "
+    "exclude).  A test is run if it matches one of the positive "
+    "patterns and does not match any of the negative patterns.");
+
+GTEST_DEFINE_bool_(list_tests, false,
+                   "List all tests without running them.");
+
+GTEST_DEFINE_string_(
+    output,
+    internal::StringFromGTestEnv("output", ""),
+    "A format (currently must be \"xml\"), optionally followed "
+    "by a colon and an output file name or directory. A directory "
+    "is indicated by a trailing pathname separator. "
+    "Examples: \"xml:filename.xml\", \"xml::directoryname/\". "
+    "If a directory is specified, output files will be created "
+    "within that directory, with file-names based on the test "
+    "executable's name and, if necessary, made unique by adding "
+    "digits.");
+
+GTEST_DEFINE_bool_(
+    print_time,
+    internal::BoolFromGTestEnv("print_time", true),
+    "True iff " GTEST_NAME_
+    " should display elapsed time in text output.");
+
+GTEST_DEFINE_int32_(
+    random_seed,
+    internal::Int32FromGTestEnv("random_seed", 0),
+    "Random number seed to use when shuffling test orders.  Must be in range "
+    "[1, 99999], or 0 to use a seed based on the current time.");
+
+GTEST_DEFINE_int32_(
+    repeat,
+    internal::Int32FromGTestEnv("repeat", 1),
+    "How many times to repeat each test.  Specify a negative number "
+    "for repeating forever.  Useful for shaking out flaky tests.");
+
+GTEST_DEFINE_bool_(
+    show_internal_stack_frames, false,
+    "True iff " GTEST_NAME_ " should include internal stack frames when "
+    "printing test failure stack traces.");
+
+GTEST_DEFINE_bool_(
+    shuffle,
+    internal::BoolFromGTestEnv("shuffle", false),
+    "True iff " GTEST_NAME_
+    " should randomize tests' order on every run.");
+
+GTEST_DEFINE_int32_(
+    stack_trace_depth,
+    internal::Int32FromGTestEnv("stack_trace_depth", kMaxStackTraceDepth),
+    "The maximum number of stack frames to print when an "
+    "assertion fails.  The valid range is 0 through 100, inclusive.");
+
+GTEST_DEFINE_string_(
+    stream_result_to,
+    internal::StringFromGTestEnv("stream_result_to", ""),
+    "This flag specifies the host name and the port number on which to stream "
+    "test results. Example: \"localhost:555\". The flag is effective only on "
+    "Linux.");
+
+GTEST_DEFINE_bool_(
+    throw_on_failure,
+    internal::BoolFromGTestEnv("throw_on_failure", false),
+    "When this flag is specified, a failed assertion will throw an exception "
+    "if exceptions are enabled or exit the program with a non-zero code "
+    "otherwise.");
+
+namespace internal {
+
+// Generates a random number from [0, range), using a Linear
+// Congruential Generator (LCG).  Crashes if 'range' is 0 or greater
+// than kMaxRange.
+UInt32 Random::Generate(UInt32 range) {
+  // These constants are the same as are used in glibc's rand(3).
+  state_ = (1103515245U*state_ + 12345U) % kMaxRange;
+
+  GTEST_CHECK_(range > 0)
+      << "Cannot generate a number in the range [0, 0).";
+  GTEST_CHECK_(range <= kMaxRange)
+      << "Generation of a number in [0, " << range << ") was requested, "
+      << "but this can only generate numbers in [0, " << kMaxRange << ").";
+
+  // Converting via modulus introduces a bit of downward bias, but
+  // it's simple, and a linear congruential generator isn't too good
+  // to begin with.
+  return state_ % range;
+}
+
+// GTestIsInitialized() returns true iff the user has initialized
+// Google Test.  Useful for catching the user mistake of not initializing
+// Google Test before calling RUN_ALL_TESTS().
+//
+// A user must call testing::InitGoogleTest() to initialize Google
+// Test.  g_init_gtest_count is set to the number of times
+// InitGoogleTest() has been called.  We don't protect this variable
+// under a mutex as it is only accessed in the main thread.
+GTEST_API_ int g_init_gtest_count = 0;
+static bool GTestIsInitialized() { return g_init_gtest_count != 0; }
+
+// Iterates over a vector of TestCases, keeping a running sum of the
+// results of calling a given int-returning method on each.
+// Returns the sum.
+static int SumOverTestCaseList(const std::vector& case_list,
+                               int (TestCase::*method)() const) {
+  int sum = 0;
+  for (size_t i = 0; i < case_list.size(); i++) {
+    sum += (case_list[i]->*method)();
+  }
+  return sum;
+}
+
+// Returns true iff the test case passed.
+static bool TestCasePassed(const TestCase* test_case) {
+  return test_case->should_run() && test_case->Passed();
+}
+
+// Returns true iff the test case failed.
+static bool TestCaseFailed(const TestCase* test_case) {
+  return test_case->should_run() && test_case->Failed();
+}
+
+// Returns true iff test_case contains at least one test that should
+// run.
+static bool ShouldRunTestCase(const TestCase* test_case) {
+  return test_case->should_run();
+}
+
+// AssertHelper constructor.
+AssertHelper::AssertHelper(TestPartResult::Type type,
+                           const char* file,
+                           int line,
+                           const char* message)
+    : data_(new AssertHelperData(type, file, line, message)) {
+}
+
+AssertHelper::~AssertHelper() {
+  delete data_;
+}
+
+// Message assignment, for assertion streaming support.
+void AssertHelper::operator=(const Message& message) const {
+  UnitTest::GetInstance()->
+    AddTestPartResult(data_->type, data_->file, data_->line,
+                      AppendUserMessage(data_->message, message),
+                      UnitTest::GetInstance()->impl()
+                      ->CurrentOsStackTraceExceptTop(1)
+                      // Skips the stack frame for this function itself.
+                      );  // NOLINT
+}
+
+// Mutex for linked pointers.
+GTEST_API_ GTEST_DEFINE_STATIC_MUTEX_(g_linked_ptr_mutex);
+
+// Application pathname gotten in InitGoogleTest.
+std::string g_executable_path;
+
+// Returns the current application's name, removing directory path if that
+// is present.
+FilePath GetCurrentExecutableName() {
+  FilePath result;
+
+#if GTEST_OS_WINDOWS
+  result.Set(FilePath(g_executable_path).RemoveExtension("exe"));
+#else
+  result.Set(FilePath(g_executable_path));
+#endif  // GTEST_OS_WINDOWS
+
+  return result.RemoveDirectoryName();
+}
+
+// Functions for processing the gtest_output flag.
+
+// Returns the output format, or "" for normal printed output.
+std::string UnitTestOptions::GetOutputFormat() {
+  const char* const gtest_output_flag = GTEST_FLAG(output).c_str();
+  if (gtest_output_flag == NULL) return std::string("");
+
+  const char* const colon = strchr(gtest_output_flag, ':');
+  return (colon == NULL) ?
+      std::string(gtest_output_flag) :
+      std::string(gtest_output_flag, colon - gtest_output_flag);
+}
+
+// Returns the name of the requested output file, or the default if none
+// was explicitly specified.
+std::string UnitTestOptions::GetAbsolutePathToOutputFile() {
+  const char* const gtest_output_flag = GTEST_FLAG(output).c_str();
+  if (gtest_output_flag == NULL)
+    return "";
+
+  const char* const colon = strchr(gtest_output_flag, ':');
+  if (colon == NULL)
+    return internal::FilePath::ConcatPaths(
+        internal::FilePath(
+            UnitTest::GetInstance()->original_working_dir()),
+        internal::FilePath(kDefaultOutputFile)).string();
+
+  internal::FilePath output_name(colon + 1);
+  if (!output_name.IsAbsolutePath())
+    // TODO(wan@google.com): on Windows \some\path is not an absolute
+    // path (as its meaning depends on the current drive), yet the
+    // following logic for turning it into an absolute path is wrong.
+    // Fix it.
+    output_name = internal::FilePath::ConcatPaths(
+        internal::FilePath(UnitTest::GetInstance()->original_working_dir()),
+        internal::FilePath(colon + 1));
+
+  if (!output_name.IsDirectory())
+    return output_name.string();
+
+  internal::FilePath result(internal::FilePath::GenerateUniqueFileName(
+      output_name, internal::GetCurrentExecutableName(),
+      GetOutputFormat().c_str()));
+  return result.string();
+}
+
+// Returns true iff the wildcard pattern matches the string.  The
+// first ':' or '\0' character in pattern marks the end of it.
+//
+// This recursive algorithm isn't very efficient, but is clear and
+// works well enough for matching test names, which are short.
+bool UnitTestOptions::PatternMatchesString(const char *pattern,
+                                           const char *str) {
+  switch (*pattern) {
+    case '\0':
+    case ':':  // Either ':' or '\0' marks the end of the pattern.
+      return *str == '\0';
+    case '?':  // Matches any single character.
+      return *str != '\0' && PatternMatchesString(pattern + 1, str + 1);
+    case '*':  // Matches any string (possibly empty) of characters.
+      return (*str != '\0' && PatternMatchesString(pattern, str + 1)) ||
+          PatternMatchesString(pattern + 1, str);
+    default:  // Non-special character.  Matches itself.
+      return *pattern == *str &&
+          PatternMatchesString(pattern + 1, str + 1);
+  }
+}
+
+bool UnitTestOptions::MatchesFilter(
+    const std::string& name, const char* filter) {
+  const char *cur_pattern = filter;
+  for (;;) {
+    if (PatternMatchesString(cur_pattern, name.c_str())) {
+      return true;
+    }
+
+    // Finds the next pattern in the filter.
+    cur_pattern = strchr(cur_pattern, ':');
+
+    // Returns if no more pattern can be found.
+    if (cur_pattern == NULL) {
+      return false;
+    }
+
+    // Skips the pattern separater (the ':' character).
+    cur_pattern++;
+  }
+}
+
+// Returns true iff the user-specified filter matches the test case
+// name and the test name.
+bool UnitTestOptions::FilterMatchesTest(const std::string &test_case_name,
+                                        const std::string &test_name) {
+  const std::string& full_name = test_case_name + "." + test_name.c_str();
+
+  // Split --gtest_filter at '-', if there is one, to separate into
+  // positive filter and negative filter portions
+  const char* const p = GTEST_FLAG(filter).c_str();
+  const char* const dash = strchr(p, '-');
+  std::string positive;
+  std::string negative;
+  if (dash == NULL) {
+    positive = GTEST_FLAG(filter).c_str();  // Whole string is a positive filter
+    negative = "";
+  } else {
+    positive = std::string(p, dash);   // Everything up to the dash
+    negative = std::string(dash + 1);  // Everything after the dash
+    if (positive.empty()) {
+      // Treat '-test1' as the same as '*-test1'
+      positive = kUniversalFilter;
+    }
+  }
+
+  // A filter is a colon-separated list of patterns.  It matches a
+  // test if any pattern in it matches the test.
+  return (MatchesFilter(full_name, positive.c_str()) &&
+          !MatchesFilter(full_name, negative.c_str()));
+}
+
+#if GTEST_HAS_SEH
+// Returns EXCEPTION_EXECUTE_HANDLER if Google Test should handle the
+// given SEH exception, or EXCEPTION_CONTINUE_SEARCH otherwise.
+// This function is useful as an __except condition.
+int UnitTestOptions::GTestShouldProcessSEH(DWORD exception_code) {
+  // Google Test should handle a SEH exception if:
+  //   1. the user wants it to, AND
+  //   2. this is not a breakpoint exception, AND
+  //   3. this is not a C++ exception (VC++ implements them via SEH,
+  //      apparently).
+  //
+  // SEH exception code for C++ exceptions.
+  // (see http://support.microsoft.com/kb/185294 for more information).
+  const DWORD kCxxExceptionCode = 0xe06d7363;
+
+  bool should_handle = true;
+
+  if (!GTEST_FLAG(catch_exceptions))
+    should_handle = false;
+  else if (exception_code == EXCEPTION_BREAKPOINT)
+    should_handle = false;
+  else if (exception_code == kCxxExceptionCode)
+    should_handle = false;
+
+  return should_handle ? EXCEPTION_EXECUTE_HANDLER : EXCEPTION_CONTINUE_SEARCH;
+}
+#endif  // GTEST_HAS_SEH
+
+}  // namespace internal
+
+// The c'tor sets this object as the test part result reporter used by
+// Google Test.  The 'result' parameter specifies where to report the
+// results. Intercepts only failures from the current thread.
+ScopedFakeTestPartResultReporter::ScopedFakeTestPartResultReporter(
+    TestPartResultArray* result)
+    : intercept_mode_(INTERCEPT_ONLY_CURRENT_THREAD),
+      result_(result) {
+  Init();
+}
+
+// The c'tor sets this object as the test part result reporter used by
+// Google Test.  The 'result' parameter specifies where to report the
+// results.
+ScopedFakeTestPartResultReporter::ScopedFakeTestPartResultReporter(
+    InterceptMode intercept_mode, TestPartResultArray* result)
+    : intercept_mode_(intercept_mode),
+      result_(result) {
+  Init();
+}
+
+void ScopedFakeTestPartResultReporter::Init() {
+  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
+  if (intercept_mode_ == INTERCEPT_ALL_THREADS) {
+    old_reporter_ = impl->GetGlobalTestPartResultReporter();
+    impl->SetGlobalTestPartResultReporter(this);
+  } else {
+    old_reporter_ = impl->GetTestPartResultReporterForCurrentThread();
+    impl->SetTestPartResultReporterForCurrentThread(this);
+  }
+}
+
+// The d'tor restores the test part result reporter used by Google Test
+// before.
+ScopedFakeTestPartResultReporter::~ScopedFakeTestPartResultReporter() {
+  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
+  if (intercept_mode_ == INTERCEPT_ALL_THREADS) {
+    impl->SetGlobalTestPartResultReporter(old_reporter_);
+  } else {
+    impl->SetTestPartResultReporterForCurrentThread(old_reporter_);
+  }
+}
+
+// Increments the test part result count and remembers the result.
+// This method is from the TestPartResultReporterInterface interface.
+void ScopedFakeTestPartResultReporter::ReportTestPartResult(
+    const TestPartResult& result) {
+  result_->Append(result);
+}
+
+namespace internal {
+
+// Returns the type ID of ::testing::Test.  We should always call this
+// instead of GetTypeId< ::testing::Test>() to get the type ID of
+// testing::Test.  This is to work around a suspected linker bug when
+// using Google Test as a framework on Mac OS X.  The bug causes
+// GetTypeId< ::testing::Test>() to return different values depending
+// on whether the call is from the Google Test framework itself or
+// from user test code.  GetTestTypeId() is guaranteed to always
+// return the same value, as it always calls GetTypeId<>() from the
+// gtest.cc, which is within the Google Test framework.
+TypeId GetTestTypeId() {
+  return GetTypeId();
+}
+
+// The value of GetTestTypeId() as seen from within the Google Test
+// library.  This is solely for testing GetTestTypeId().
+extern const TypeId kTestTypeIdInGoogleTest = GetTestTypeId();
+
+// This predicate-formatter checks that 'results' contains a test part
+// failure of the given type and that the failure message contains the
+// given substring.
+AssertionResult HasOneFailure(const char* /* results_expr */,
+                              const char* /* type_expr */,
+                              const char* /* substr_expr */,
+                              const TestPartResultArray& results,
+                              TestPartResult::Type type,
+                              const string& substr) {
+  const std::string expected(type == TestPartResult::kFatalFailure ?
+                        "1 fatal failure" :
+                        "1 non-fatal failure");
+  Message msg;
+  if (results.size() != 1) {
+    msg << "Expected: " << expected << "\n"
+        << "  Actual: " << results.size() << " failures";
+    for (int i = 0; i < results.size(); i++) {
+      msg << "\n" << results.GetTestPartResult(i);
+    }
+    return AssertionFailure() << msg;
+  }
+
+  const TestPartResult& r = results.GetTestPartResult(0);
+  if (r.type() != type) {
+    return AssertionFailure() << "Expected: " << expected << "\n"
+                              << "  Actual:\n"
+                              << r;
+  }
+
+  if (strstr(r.message(), substr.c_str()) == NULL) {
+    return AssertionFailure() << "Expected: " << expected << " containing \""
+                              << substr << "\"\n"
+                              << "  Actual:\n"
+                              << r;
+  }
+
+  return AssertionSuccess();
+}
+
+// The constructor of SingleFailureChecker remembers where to look up
+// test part results, what type of failure we expect, and what
+// substring the failure message should contain.
+SingleFailureChecker:: SingleFailureChecker(
+    const TestPartResultArray* results,
+    TestPartResult::Type type,
+    const string& substr)
+    : results_(results),
+      type_(type),
+      substr_(substr) {}
+
+// The destructor of SingleFailureChecker verifies that the given
+// TestPartResultArray contains exactly one failure that has the given
+// type and contains the given substring.  If that's not the case, a
+// non-fatal failure will be generated.
+SingleFailureChecker::~SingleFailureChecker() {
+  EXPECT_PRED_FORMAT3(HasOneFailure, *results_, type_, substr_);
+}
+
+DefaultGlobalTestPartResultReporter::DefaultGlobalTestPartResultReporter(
+    UnitTestImpl* unit_test) : unit_test_(unit_test) {}
+
+void DefaultGlobalTestPartResultReporter::ReportTestPartResult(
+    const TestPartResult& result) {
+  unit_test_->current_test_result()->AddTestPartResult(result);
+  unit_test_->listeners()->repeater()->OnTestPartResult(result);
+}
+
+DefaultPerThreadTestPartResultReporter::DefaultPerThreadTestPartResultReporter(
+    UnitTestImpl* unit_test) : unit_test_(unit_test) {}
+
+void DefaultPerThreadTestPartResultReporter::ReportTestPartResult(
+    const TestPartResult& result) {
+  unit_test_->GetGlobalTestPartResultReporter()->ReportTestPartResult(result);
+}
+
+// Returns the global test part result reporter.
+TestPartResultReporterInterface*
+UnitTestImpl::GetGlobalTestPartResultReporter() {
+  internal::MutexLock lock(&global_test_part_result_reporter_mutex_);
+  return global_test_part_result_repoter_;
+}
+
+// Sets the global test part result reporter.
+void UnitTestImpl::SetGlobalTestPartResultReporter(
+    TestPartResultReporterInterface* reporter) {
+  internal::MutexLock lock(&global_test_part_result_reporter_mutex_);
+  global_test_part_result_repoter_ = reporter;
+}
+
+// Returns the test part result reporter for the current thread.
+TestPartResultReporterInterface*
+UnitTestImpl::GetTestPartResultReporterForCurrentThread() {
+  return per_thread_test_part_result_reporter_.get();
+}
+
+// Sets the test part result reporter for the current thread.
+void UnitTestImpl::SetTestPartResultReporterForCurrentThread(
+    TestPartResultReporterInterface* reporter) {
+  per_thread_test_part_result_reporter_.set(reporter);
+}
+
+// Gets the number of successful test cases.
+int UnitTestImpl::successful_test_case_count() const {
+  return CountIf(test_cases_, TestCasePassed);
+}
+
+// Gets the number of failed test cases.
+int UnitTestImpl::failed_test_case_count() const {
+  return CountIf(test_cases_, TestCaseFailed);
+}
+
+// Gets the number of all test cases.
+int UnitTestImpl::total_test_case_count() const {
+  return static_cast(test_cases_.size());
+}
+
+// Gets the number of all test cases that contain at least one test
+// that should run.
+int UnitTestImpl::test_case_to_run_count() const {
+  return CountIf(test_cases_, ShouldRunTestCase);
+}
+
+// Gets the number of successful tests.
+int UnitTestImpl::successful_test_count() const {
+  return SumOverTestCaseList(test_cases_, &TestCase::successful_test_count);
+}
+
+// Gets the number of failed tests.
+int UnitTestImpl::failed_test_count() const {
+  return SumOverTestCaseList(test_cases_, &TestCase::failed_test_count);
+}
+
+// Gets the number of disabled tests that will be reported in the XML report.
+int UnitTestImpl::reportable_disabled_test_count() const {
+  return SumOverTestCaseList(test_cases_,
+                             &TestCase::reportable_disabled_test_count);
+}
+
+// Gets the number of disabled tests.
+int UnitTestImpl::disabled_test_count() const {
+  return SumOverTestCaseList(test_cases_, &TestCase::disabled_test_count);
+}
+
+// Gets the number of tests to be printed in the XML report.
+int UnitTestImpl::reportable_test_count() const {
+  return SumOverTestCaseList(test_cases_, &TestCase::reportable_test_count);
+}
+
+// Gets the number of all tests.
+int UnitTestImpl::total_test_count() const {
+  return SumOverTestCaseList(test_cases_, &TestCase::total_test_count);
+}
+
+// Gets the number of tests that should run.
+int UnitTestImpl::test_to_run_count() const {
+  return SumOverTestCaseList(test_cases_, &TestCase::test_to_run_count);
+}
+
+// Returns the current OS stack trace as an std::string.
+//
+// The maximum number of stack frames to be included is specified by
+// the gtest_stack_trace_depth flag.  The skip_count parameter
+// specifies the number of top frames to be skipped, which doesn't
+// count against the number of frames to be included.
+//
+// For example, if Foo() calls Bar(), which in turn calls
+// CurrentOsStackTraceExceptTop(1), Foo() will be included in the
+// trace but Bar() and CurrentOsStackTraceExceptTop() won't.
+std::string UnitTestImpl::CurrentOsStackTraceExceptTop(int skip_count) {
+  (void)skip_count;
+  return "";
+}
+
+// Returns the current time in milliseconds.
+TimeInMillis GetTimeInMillis() {
+#if GTEST_OS_WINDOWS_MOBILE || defined(__BORLANDC__)
+  // Difference between 1970-01-01 and 1601-01-01 in milliseconds.
+  // http://analogous.blogspot.com/2005/04/epoch.html
+  const TimeInMillis kJavaEpochToWinFileTimeDelta =
+    static_cast(116444736UL) * 100000UL;
+  const DWORD kTenthMicrosInMilliSecond = 10000;
+
+  SYSTEMTIME now_systime;
+  FILETIME now_filetime;
+  ULARGE_INTEGER now_int64;
+  // TODO(kenton@google.com): Shouldn't this just use
+  //   GetSystemTimeAsFileTime()?
+  GetSystemTime(&now_systime);
+  if (SystemTimeToFileTime(&now_systime, &now_filetime)) {
+    now_int64.LowPart = now_filetime.dwLowDateTime;
+    now_int64.HighPart = now_filetime.dwHighDateTime;
+    now_int64.QuadPart = (now_int64.QuadPart / kTenthMicrosInMilliSecond) -
+      kJavaEpochToWinFileTimeDelta;
+    return now_int64.QuadPart;
+  }
+  return 0;
+#elif GTEST_OS_WINDOWS && !GTEST_HAS_GETTIMEOFDAY_
+  __timeb64 now;
+
+# ifdef _MSC_VER
+
+  // MSVC 8 deprecates _ftime64(), so we want to suppress warning 4996
+  // (deprecated function) there.
+  // TODO(kenton@google.com): Use GetTickCount()?  Or use
+  //   SystemTimeToFileTime()
+#  pragma warning(push)          // Saves the current warning state.
+#  pragma warning(disable:4996)  // Temporarily disables warning 4996.
+  _ftime64(&now);
+#  pragma warning(pop)           // Restores the warning state.
+# else
+
+  _ftime64(&now);
+
+# endif  // _MSC_VER
+
+  return static_cast(now.time) * 1000 + now.millitm;
+#elif GTEST_HAS_GETTIMEOFDAY_
+  struct timeval now;
+  gettimeofday(&now, NULL);
+  return static_cast(now.tv_sec) * 1000 + now.tv_usec / 1000;
+#else
+# error "Don't know how to get the current time on your system."
+#endif
+}
+
+// Utilities
+
+// class String.
+
+#if GTEST_OS_WINDOWS_MOBILE
+// Creates a UTF-16 wide string from the given ANSI string, allocating
+// memory using new. The caller is responsible for deleting the return
+// value using delete[]. Returns the wide string, or NULL if the
+// input is NULL.
+LPCWSTR String::AnsiToUtf16(const char* ansi) {
+  if (!ansi) return NULL;
+  const int length = strlen(ansi);
+  const int unicode_length =
+      MultiByteToWideChar(CP_ACP, 0, ansi, length,
+                          NULL, 0);
+  WCHAR* unicode = new WCHAR[unicode_length + 1];
+  MultiByteToWideChar(CP_ACP, 0, ansi, length,
+                      unicode, unicode_length);
+  unicode[unicode_length] = 0;
+  return unicode;
+}
+
+// Creates an ANSI string from the given wide string, allocating
+// memory using new. The caller is responsible for deleting the return
+// value using delete[]. Returns the ANSI string, or NULL if the
+// input is NULL.
+const char* String::Utf16ToAnsi(LPCWSTR utf16_str)  {
+  if (!utf16_str) return NULL;
+  const int ansi_length =
+      WideCharToMultiByte(CP_ACP, 0, utf16_str, -1,
+                          NULL, 0, NULL, NULL);
+  char* ansi = new char[ansi_length + 1];
+  WideCharToMultiByte(CP_ACP, 0, utf16_str, -1,
+                      ansi, ansi_length, NULL, NULL);
+  ansi[ansi_length] = 0;
+  return ansi;
+}
+
+#endif  // GTEST_OS_WINDOWS_MOBILE
+
+// Compares two C strings.  Returns true iff they have the same content.
+//
+// Unlike strcmp(), this function can handle NULL argument(s).  A NULL
+// C string is considered different to any non-NULL C string,
+// including the empty string.
+bool String::CStringEquals(const char * lhs, const char * rhs) {
+  if ( lhs == NULL ) return rhs == NULL;
+
+  if ( rhs == NULL ) return false;
+
+  return strcmp(lhs, rhs) == 0;
+}
+
+#if GTEST_HAS_STD_WSTRING || GTEST_HAS_GLOBAL_WSTRING
+
+// Converts an array of wide chars to a narrow string using the UTF-8
+// encoding, and streams the result to the given Message object.
+static void StreamWideCharsToMessage(const wchar_t* wstr, size_t length,
+                                     Message* msg) {
+  for (size_t i = 0; i != length; ) {  // NOLINT
+    if (wstr[i] != L'\0') {
+      *msg << WideStringToUtf8(wstr + i, static_cast(length - i));
+      while (i != length && wstr[i] != L'\0')
+        i++;
+    } else {
+      *msg << '\0';
+      i++;
+    }
+  }
+}
+
+#endif  // GTEST_HAS_STD_WSTRING || GTEST_HAS_GLOBAL_WSTRING
+
+}  // namespace internal
+
+// Constructs an empty Message.
+// We allocate the stringstream separately because otherwise each use of
+// ASSERT/EXPECT in a procedure adds over 200 bytes to the procedure's
+// stack frame leading to huge stack frames in some cases; gcc does not reuse
+// the stack space.
+Message::Message() : ss_(new ::std::stringstream) {
+  // By default, we want there to be enough precision when printing
+  // a double to a Message.
+  *ss_ << std::setprecision(std::numeric_limits::digits10 + 2);
+}
+
+// These two overloads allow streaming a wide C string to a Message
+// using the UTF-8 encoding.
+Message& Message::operator <<(const wchar_t* wide_c_str) {
+  return *this << internal::String::ShowWideCString(wide_c_str);
+}
+Message& Message::operator <<(wchar_t* wide_c_str) {
+  return *this << internal::String::ShowWideCString(wide_c_str);
+}
+
+#if GTEST_HAS_STD_WSTRING
+// Converts the given wide string to a narrow string using the UTF-8
+// encoding, and streams the result to this Message object.
+Message& Message::operator <<(const ::std::wstring& wstr) {
+  internal::StreamWideCharsToMessage(wstr.c_str(), wstr.length(), this);
+  return *this;
+}
+#endif  // GTEST_HAS_STD_WSTRING
+
+#if GTEST_HAS_GLOBAL_WSTRING
+// Converts the given wide string to a narrow string using the UTF-8
+// encoding, and streams the result to this Message object.
+Message& Message::operator <<(const ::wstring& wstr) {
+  internal::StreamWideCharsToMessage(wstr.c_str(), wstr.length(), this);
+  return *this;
+}
+#endif  // GTEST_HAS_GLOBAL_WSTRING
+
+// Gets the text streamed to this object so far as an std::string.
+// Each '\0' character in the buffer is replaced with "\\0".
+std::string Message::GetString() const {
+  return internal::StringStreamToString(ss_.get());
+}
+
+// AssertionResult constructors.
+// Used in EXPECT_TRUE/FALSE(assertion_result).
+AssertionResult::AssertionResult(const AssertionResult& other)
+    : success_(other.success_),
+      message_(other.message_.get() != NULL ?
+               new ::std::string(*other.message_) :
+               static_cast< ::std::string*>(NULL)) {
+}
+
+// Returns the assertion's negation. Used with EXPECT/ASSERT_FALSE.
+AssertionResult AssertionResult::operator!() const {
+  AssertionResult negation(!success_);
+  if (message_.get() != NULL)
+    negation << *message_;
+  return negation;
+}
+
+// Makes a successful assertion result.
+AssertionResult AssertionSuccess() {
+  return AssertionResult(true);
+}
+
+// Makes a failed assertion result.
+AssertionResult AssertionFailure() {
+  return AssertionResult(false);
+}
+
+// Makes a failed assertion result with the given failure message.
+// Deprecated; use AssertionFailure() << message.
+AssertionResult AssertionFailure(const Message& message) {
+  return AssertionFailure() << message;
+}
+
+namespace internal {
+
+// Constructs and returns the message for an equality assertion
+// (e.g. ASSERT_EQ, EXPECT_STREQ, etc) failure.
+//
+// The first four parameters are the expressions used in the assertion
+// and their values, as strings.  For example, for ASSERT_EQ(foo, bar)
+// where foo is 5 and bar is 6, we have:
+//
+//   expected_expression: "foo"
+//   actual_expression:   "bar"
+//   expected_value:      "5"
+//   actual_value:        "6"
+//
+// The ignoring_case parameter is true iff the assertion is a
+// *_STRCASEEQ*.  When it's true, the string " (ignoring case)" will
+// be inserted into the message.
+AssertionResult EqFailure(const char* expected_expression,
+                          const char* actual_expression,
+                          const std::string& expected_value,
+                          const std::string& actual_value,
+                          bool ignoring_case) {
+  Message msg;
+  msg << "Value of: " << actual_expression;
+  if (actual_value != actual_expression) {
+    msg << "\n  Actual: " << actual_value;
+  }
+
+  msg << "\nExpected: " << expected_expression;
+  if (ignoring_case) {
+    msg << " (ignoring case)";
+  }
+  if (expected_value != expected_expression) {
+    msg << "\nWhich is: " << expected_value;
+  }
+
+  return AssertionFailure() << msg;
+}
+
+// Constructs a failure message for Boolean assertions such as EXPECT_TRUE.
+std::string GetBoolAssertionFailureMessage(
+    const AssertionResult& assertion_result,
+    const char* expression_text,
+    const char* actual_predicate_value,
+    const char* expected_predicate_value) {
+  const char* actual_message = assertion_result.message();
+  Message msg;
+  msg << "Value of: " << expression_text
+      << "\n  Actual: " << actual_predicate_value;
+  if (actual_message[0] != '\0')
+    msg << " (" << actual_message << ")";
+  msg << "\nExpected: " << expected_predicate_value;
+  return msg.GetString();
+}
+
+// Helper function for implementing ASSERT_NEAR.
+AssertionResult DoubleNearPredFormat(const char* expr1,
+                                     const char* expr2,
+                                     const char* abs_error_expr,
+                                     double val1,
+                                     double val2,
+                                     double abs_error) {
+  const double diff = fabs(val1 - val2);
+  if (diff <= abs_error) return AssertionSuccess();
+
+  // TODO(wan): do not print the value of an expression if it's
+  // already a literal.
+  return AssertionFailure()
+      << "The difference between " << expr1 << " and " << expr2
+      << " is " << diff << ", which exceeds " << abs_error_expr << ", where\n"
+      << expr1 << " evaluates to " << val1 << ",\n"
+      << expr2 << " evaluates to " << val2 << ", and\n"
+      << abs_error_expr << " evaluates to " << abs_error << ".";
+}
+
+
+// Helper template for implementing FloatLE() and DoubleLE().
+template 
+AssertionResult FloatingPointLE(const char* expr1,
+                                const char* expr2,
+                                RawType val1,
+                                RawType val2) {
+  // Returns success if val1 is less than val2,
+  if (val1 < val2) {
+    return AssertionSuccess();
+  }
+
+  // or if val1 is almost equal to val2.
+  const FloatingPoint lhs(val1), rhs(val2);
+  if (lhs.AlmostEquals(rhs)) {
+    return AssertionSuccess();
+  }
+
+  // Note that the above two checks will both fail if either val1 or
+  // val2 is NaN, as the IEEE floating-point standard requires that
+  // any predicate involving a NaN must return false.
+
+  ::std::stringstream val1_ss;
+  val1_ss << std::setprecision(std::numeric_limits::digits10 + 2)
+          << val1;
+
+  ::std::stringstream val2_ss;
+  val2_ss << std::setprecision(std::numeric_limits::digits10 + 2)
+          << val2;
+
+  return AssertionFailure()
+      << "Expected: (" << expr1 << ") <= (" << expr2 << ")\n"
+      << "  Actual: " << StringStreamToString(&val1_ss) << " vs "
+      << StringStreamToString(&val2_ss);
+}
+
+}  // namespace internal
+
+// Asserts that val1 is less than, or almost equal to, val2.  Fails
+// otherwise.  In particular, it fails if either val1 or val2 is NaN.
+AssertionResult FloatLE(const char* expr1, const char* expr2,
+                        float val1, float val2) {
+  return internal::FloatingPointLE(expr1, expr2, val1, val2);
+}
+
+// Asserts that val1 is less than, or almost equal to, val2.  Fails
+// otherwise.  In particular, it fails if either val1 or val2 is NaN.
+AssertionResult DoubleLE(const char* expr1, const char* expr2,
+                         double val1, double val2) {
+  return internal::FloatingPointLE(expr1, expr2, val1, val2);
+}
+
+namespace internal {
+
+// The helper function for {ASSERT|EXPECT}_EQ with int or enum
+// arguments.
+AssertionResult CmpHelperEQ(const char* expected_expression,
+                            const char* actual_expression,
+                            BiggestInt expected,
+                            BiggestInt actual) {
+  if (expected == actual) {
+    return AssertionSuccess();
+  }
+
+  return EqFailure(expected_expression,
+                   actual_expression,
+                   FormatForComparisonFailureMessage(expected, actual),
+                   FormatForComparisonFailureMessage(actual, expected),
+                   false);
+}
+
+// A macro for implementing the helper functions needed to implement
+// ASSERT_?? and EXPECT_?? with integer or enum arguments.  It is here
+// just to avoid copy-and-paste of similar code.
+#define GTEST_IMPL_CMP_HELPER_(op_name, op)\
+AssertionResult CmpHelper##op_name(const char* expr1, const char* expr2, \
+                                   BiggestInt val1, BiggestInt val2) {\
+  if (val1 op val2) {\
+    return AssertionSuccess();\
+  } else {\
+    return AssertionFailure() \
+        << "Expected: (" << expr1 << ") " #op " (" << expr2\
+        << "), actual: " << FormatForComparisonFailureMessage(val1, val2)\
+        << " vs " << FormatForComparisonFailureMessage(val2, val1);\
+  }\
+}
+
+// Implements the helper function for {ASSERT|EXPECT}_NE with int or
+// enum arguments.
+GTEST_IMPL_CMP_HELPER_(NE, !=)
+// Implements the helper function for {ASSERT|EXPECT}_LE with int or
+// enum arguments.
+GTEST_IMPL_CMP_HELPER_(LE, <=)
+// Implements the helper function for {ASSERT|EXPECT}_LT with int or
+// enum arguments.
+GTEST_IMPL_CMP_HELPER_(LT, < )
+// Implements the helper function for {ASSERT|EXPECT}_GE with int or
+// enum arguments.
+GTEST_IMPL_CMP_HELPER_(GE, >=)
+// Implements the helper function for {ASSERT|EXPECT}_GT with int or
+// enum arguments.
+GTEST_IMPL_CMP_HELPER_(GT, > )
+
+#undef GTEST_IMPL_CMP_HELPER_
+
+// The helper function for {ASSERT|EXPECT}_STREQ.
+AssertionResult CmpHelperSTREQ(const char* expected_expression,
+                               const char* actual_expression,
+                               const char* expected,
+                               const char* actual) {
+  if (String::CStringEquals(expected, actual)) {
+    return AssertionSuccess();
+  }
+
+  return EqFailure(expected_expression,
+                   actual_expression,
+                   PrintToString(expected),
+                   PrintToString(actual),
+                   false);
+}
+
+// The helper function for {ASSERT|EXPECT}_STRCASEEQ.
+AssertionResult CmpHelperSTRCASEEQ(const char* expected_expression,
+                                   const char* actual_expression,
+                                   const char* expected,
+                                   const char* actual) {
+  if (String::CaseInsensitiveCStringEquals(expected, actual)) {
+    return AssertionSuccess();
+  }
+
+  return EqFailure(expected_expression,
+                   actual_expression,
+                   PrintToString(expected),
+                   PrintToString(actual),
+                   true);
+}
+
+// The helper function for {ASSERT|EXPECT}_STRNE.
+AssertionResult CmpHelperSTRNE(const char* s1_expression,
+                               const char* s2_expression,
+                               const char* s1,
+                               const char* s2) {
+  if (!String::CStringEquals(s1, s2)) {
+    return AssertionSuccess();
+  } else {
+    return AssertionFailure() << "Expected: (" << s1_expression << ") != ("
+                              << s2_expression << "), actual: \""
+                              << s1 << "\" vs \"" << s2 << "\"";
+  }
+}
+
+// The helper function for {ASSERT|EXPECT}_STRCASENE.
+AssertionResult CmpHelperSTRCASENE(const char* s1_expression,
+                                   const char* s2_expression,
+                                   const char* s1,
+                                   const char* s2) {
+  if (!String::CaseInsensitiveCStringEquals(s1, s2)) {
+    return AssertionSuccess();
+  } else {
+    return AssertionFailure()
+        << "Expected: (" << s1_expression << ") != ("
+        << s2_expression << ") (ignoring case), actual: \""
+        << s1 << "\" vs \"" << s2 << "\"";
+  }
+}
+
+}  // namespace internal
+
+namespace {
+
+// Helper functions for implementing IsSubString() and IsNotSubstring().
+
+// This group of overloaded functions return true iff needle is a
+// substring of haystack.  NULL is considered a substring of itself
+// only.
+
+bool IsSubstringPred(const char* needle, const char* haystack) {
+  if (needle == NULL || haystack == NULL)
+    return needle == haystack;
+
+  return strstr(haystack, needle) != NULL;
+}
+
+bool IsSubstringPred(const wchar_t* needle, const wchar_t* haystack) {
+  if (needle == NULL || haystack == NULL)
+    return needle == haystack;
+
+  return wcsstr(haystack, needle) != NULL;
+}
+
+// StringType here can be either ::std::string or ::std::wstring.
+template 
+bool IsSubstringPred(const StringType& needle,
+                     const StringType& haystack) {
+  return haystack.find(needle) != StringType::npos;
+}
+
+// This function implements either IsSubstring() or IsNotSubstring(),
+// depending on the value of the expected_to_be_substring parameter.
+// StringType here can be const char*, const wchar_t*, ::std::string,
+// or ::std::wstring.
+template 
+AssertionResult IsSubstringImpl(
+    bool expected_to_be_substring,
+    const char* needle_expr, const char* haystack_expr,
+    const StringType& needle, const StringType& haystack) {
+  if (IsSubstringPred(needle, haystack) == expected_to_be_substring)
+    return AssertionSuccess();
+
+  const bool is_wide_string = sizeof(needle[0]) > 1;
+  const char* const begin_string_quote = is_wide_string ? "L\"" : "\"";
+  return AssertionFailure()
+      << "Value of: " << needle_expr << "\n"
+      << "  Actual: " << begin_string_quote << needle << "\"\n"
+      << "Expected: " << (expected_to_be_substring ? "" : "not ")
+      << "a substring of " << haystack_expr << "\n"
+      << "Which is: " << begin_string_quote << haystack << "\"";
+}
+
+}  // namespace
+
+// IsSubstring() and IsNotSubstring() check whether needle is a
+// substring of haystack (NULL is considered a substring of itself
+// only), and return an appropriate error message when they fail.
+
+AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const char* needle, const char* haystack) {
+  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
+}
+
+AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const wchar_t* needle, const wchar_t* haystack) {
+  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
+}
+
+AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const char* needle, const char* haystack) {
+  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
+}
+
+AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const wchar_t* needle, const wchar_t* haystack) {
+  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
+}
+
+AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::string& needle, const ::std::string& haystack) {
+  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
+}
+
+AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::string& needle, const ::std::string& haystack) {
+  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
+}
+
+#if GTEST_HAS_STD_WSTRING
+AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::wstring& needle, const ::std::wstring& haystack) {
+  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
+}
+
+AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::wstring& needle, const ::std::wstring& haystack) {
+  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
+}
+#endif  // GTEST_HAS_STD_WSTRING
+
+namespace internal {
+
+#if GTEST_OS_WINDOWS
+
+namespace {
+
+// Helper function for IsHRESULT{SuccessFailure} predicates
+AssertionResult HRESULTFailureHelper(const char* expr,
+                                     const char* expected,
+                                     long hr) {  // NOLINT
+# if GTEST_OS_WINDOWS_MOBILE
+
+  // Windows CE doesn't support FormatMessage.
+  const char error_text[] = "";
+
+# else
+
+  // Looks up the human-readable system message for the HRESULT code
+  // and since we're not passing any params to FormatMessage, we don't
+  // want inserts expanded.
+  const DWORD kFlags = FORMAT_MESSAGE_FROM_SYSTEM |
+                       FORMAT_MESSAGE_IGNORE_INSERTS;
+  const DWORD kBufSize = 4096;
+  // Gets the system's human readable message string for this HRESULT.
+  char error_text[kBufSize] = { '\0' };
+  DWORD message_length = ::FormatMessageA(kFlags,
+                                          0,  // no source, we're asking system
+                                          hr,  // the error
+                                          0,  // no line width restrictions
+                                          error_text,  // output buffer
+                                          kBufSize,  // buf size
+                                          NULL);  // no arguments for inserts
+  // Trims tailing white space (FormatMessage leaves a trailing CR-LF)
+  for (; message_length && IsSpace(error_text[message_length - 1]);
+          --message_length) {
+    error_text[message_length - 1] = '\0';
+  }
+
+# endif  // GTEST_OS_WINDOWS_MOBILE
+
+  const std::string error_hex("0x" + String::FormatHexInt(hr));
+  return ::testing::AssertionFailure()
+      << "Expected: " << expr << " " << expected << ".\n"
+      << "  Actual: " << error_hex << " " << error_text << "\n";
+}
+
+}  // namespace
+
+AssertionResult IsHRESULTSuccess(const char* expr, long hr) {  // NOLINT
+  if (SUCCEEDED(hr)) {
+    return AssertionSuccess();
+  }
+  return HRESULTFailureHelper(expr, "succeeds", hr);
+}
+
+AssertionResult IsHRESULTFailure(const char* expr, long hr) {  // NOLINT
+  if (FAILED(hr)) {
+    return AssertionSuccess();
+  }
+  return HRESULTFailureHelper(expr, "fails", hr);
+}
+
+#endif  // GTEST_OS_WINDOWS
+
+// Utility functions for encoding Unicode text (wide strings) in
+// UTF-8.
+
+// A Unicode code-point can have upto 21 bits, and is encoded in UTF-8
+// like this:
+//
+// Code-point length   Encoding
+//   0 -  7 bits       0xxxxxxx
+//   8 - 11 bits       110xxxxx 10xxxxxx
+//  12 - 16 bits       1110xxxx 10xxxxxx 10xxxxxx
+//  17 - 21 bits       11110xxx 10xxxxxx 10xxxxxx 10xxxxxx
+
+// The maximum code-point a one-byte UTF-8 sequence can represent.
+const UInt32 kMaxCodePoint1 = (static_cast(1) <<  7) - 1;
+
+// The maximum code-point a two-byte UTF-8 sequence can represent.
+const UInt32 kMaxCodePoint2 = (static_cast(1) << (5 + 6)) - 1;
+
+// The maximum code-point a three-byte UTF-8 sequence can represent.
+const UInt32 kMaxCodePoint3 = (static_cast(1) << (4 + 2*6)) - 1;
+
+// The maximum code-point a four-byte UTF-8 sequence can represent.
+const UInt32 kMaxCodePoint4 = (static_cast(1) << (3 + 3*6)) - 1;
+
+// Chops off the n lowest bits from a bit pattern.  Returns the n
+// lowest bits.  As a side effect, the original bit pattern will be
+// shifted to the right by n bits.
+inline UInt32 ChopLowBits(UInt32* bits, int n) {
+  const UInt32 low_bits = *bits & ((static_cast(1) << n) - 1);
+  *bits >>= n;
+  return low_bits;
+}
+
+// Converts a Unicode code point to a narrow string in UTF-8 encoding.
+// code_point parameter is of type UInt32 because wchar_t may not be
+// wide enough to contain a code point.
+// If the code_point is not a valid Unicode code point
+// (i.e. outside of Unicode range U+0 to U+10FFFF) it will be converted
+// to "(Invalid Unicode 0xXXXXXXXX)".
+std::string CodePointToUtf8(UInt32 code_point) {
+  if (code_point > kMaxCodePoint4) {
+    return "(Invalid Unicode 0x" + String::FormatHexInt(code_point) + ")";
+  }
+
+  char str[5];  // Big enough for the largest valid code point.
+  if (code_point <= kMaxCodePoint1) {
+    str[1] = '\0';
+    str[0] = static_cast(code_point);                          // 0xxxxxxx
+  } else if (code_point <= kMaxCodePoint2) {
+    str[2] = '\0';
+    str[1] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
+    str[0] = static_cast(0xC0 | code_point);                   // 110xxxxx
+  } else if (code_point <= kMaxCodePoint3) {
+    str[3] = '\0';
+    str[2] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
+    str[1] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
+    str[0] = static_cast(0xE0 | code_point);                   // 1110xxxx
+  } else {  // code_point <= kMaxCodePoint4
+    str[4] = '\0';
+    str[3] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
+    str[2] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
+    str[1] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
+    str[0] = static_cast(0xF0 | code_point);                   // 11110xxx
+  }
+  return str;
+}
+
+// The following two functions only make sense if the the system
+// uses UTF-16 for wide string encoding. All supported systems
+// with 16 bit wchar_t (Windows, Cygwin, Symbian OS) do use UTF-16.
+
+// Determines if the arguments constitute UTF-16 surrogate pair
+// and thus should be combined into a single Unicode code point
+// using CreateCodePointFromUtf16SurrogatePair.
+inline bool IsUtf16SurrogatePair(wchar_t first, wchar_t second) {
+  return sizeof(wchar_t) == 2 &&
+      (first & 0xFC00) == 0xD800 && (second & 0xFC00) == 0xDC00;
+}
+
+// Creates a Unicode code point from UTF16 surrogate pair.
+inline UInt32 CreateCodePointFromUtf16SurrogatePair(wchar_t first,
+                                                    wchar_t second) {
+  const UInt32 mask = (1 << 10) - 1;
+  return (sizeof(wchar_t) == 2) ?
+      (((first & mask) << 10) | (second & mask)) + 0x10000 :
+      // This function should not be called when the condition is
+      // false, but we provide a sensible default in case it is.
+      static_cast(first);
+}
+
+// Converts a wide string to a narrow string in UTF-8 encoding.
+// The wide string is assumed to have the following encoding:
+//   UTF-16 if sizeof(wchar_t) == 2 (on Windows, Cygwin, Symbian OS)
+//   UTF-32 if sizeof(wchar_t) == 4 (on Linux)
+// Parameter str points to a null-terminated wide string.
+// Parameter num_chars may additionally limit the number
+// of wchar_t characters processed. -1 is used when the entire string
+// should be processed.
+// If the string contains code points that are not valid Unicode code points
+// (i.e. outside of Unicode range U+0 to U+10FFFF) they will be output
+// as '(Invalid Unicode 0xXXXXXXXX)'. If the string is in UTF16 encoding
+// and contains invalid UTF-16 surrogate pairs, values in those pairs
+// will be encoded as individual Unicode characters from Basic Normal Plane.
+std::string WideStringToUtf8(const wchar_t* str, int num_chars) {
+  if (num_chars == -1)
+    num_chars = static_cast(wcslen(str));
+
+  ::std::stringstream stream;
+  for (int i = 0; i < num_chars; ++i) {
+    UInt32 unicode_code_point;
+
+    if (str[i] == L'\0') {
+      break;
+    } else if (i + 1 < num_chars && IsUtf16SurrogatePair(str[i], str[i + 1])) {
+      unicode_code_point = CreateCodePointFromUtf16SurrogatePair(str[i],
+                                                                 str[i + 1]);
+      i++;
+    } else {
+      unicode_code_point = static_cast(str[i]);
+    }
+
+    stream << CodePointToUtf8(unicode_code_point);
+  }
+  return StringStreamToString(&stream);
+}
+
+// Converts a wide C string to an std::string using the UTF-8 encoding.
+// NULL will be converted to "(null)".
+std::string String::ShowWideCString(const wchar_t * wide_c_str) {
+  if (wide_c_str == NULL)  return "(null)";
+
+  return internal::WideStringToUtf8(wide_c_str, -1);
+}
+
+// Compares two wide C strings.  Returns true iff they have the same
+// content.
+//
+// Unlike wcscmp(), this function can handle NULL argument(s).  A NULL
+// C string is considered different to any non-NULL C string,
+// including the empty string.
+bool String::WideCStringEquals(const wchar_t * lhs, const wchar_t * rhs) {
+  if (lhs == NULL) return rhs == NULL;
+
+  if (rhs == NULL) return false;
+
+  return wcscmp(lhs, rhs) == 0;
+}
+
+// Helper function for *_STREQ on wide strings.
+AssertionResult CmpHelperSTREQ(const char* expected_expression,
+                               const char* actual_expression,
+                               const wchar_t* expected,
+                               const wchar_t* actual) {
+  if (String::WideCStringEquals(expected, actual)) {
+    return AssertionSuccess();
+  }
+
+  return EqFailure(expected_expression,
+                   actual_expression,
+                   PrintToString(expected),
+                   PrintToString(actual),
+                   false);
+}
+
+// Helper function for *_STRNE on wide strings.
+AssertionResult CmpHelperSTRNE(const char* s1_expression,
+                               const char* s2_expression,
+                               const wchar_t* s1,
+                               const wchar_t* s2) {
+  if (!String::WideCStringEquals(s1, s2)) {
+    return AssertionSuccess();
+  }
+
+  return AssertionFailure() << "Expected: (" << s1_expression << ") != ("
+                            << s2_expression << "), actual: "
+                            << PrintToString(s1)
+                            << " vs " << PrintToString(s2);
+}
+
+// Compares two C strings, ignoring case.  Returns true iff they have
+// the same content.
+//
+// Unlike strcasecmp(), this function can handle NULL argument(s).  A
+// NULL C string is considered different to any non-NULL C string,
+// including the empty string.
+bool String::CaseInsensitiveCStringEquals(const char * lhs, const char * rhs) {
+  if (lhs == NULL)
+    return rhs == NULL;
+  if (rhs == NULL)
+    return false;
+  return posix::StrCaseCmp(lhs, rhs) == 0;
+}
+
+  // Compares two wide C strings, ignoring case.  Returns true iff they
+  // have the same content.
+  //
+  // Unlike wcscasecmp(), this function can handle NULL argument(s).
+  // A NULL C string is considered different to any non-NULL wide C string,
+  // including the empty string.
+  // NB: The implementations on different platforms slightly differ.
+  // On windows, this method uses _wcsicmp which compares according to LC_CTYPE
+  // environment variable. On GNU platform this method uses wcscasecmp
+  // which compares according to LC_CTYPE category of the current locale.
+  // On MacOS X, it uses towlower, which also uses LC_CTYPE category of the
+  // current locale.
+bool String::CaseInsensitiveWideCStringEquals(const wchar_t* lhs,
+                                              const wchar_t* rhs) {
+  if (lhs == NULL) return rhs == NULL;
+
+  if (rhs == NULL) return false;
+
+#if GTEST_OS_WINDOWS
+  return _wcsicmp(lhs, rhs) == 0;
+#elif GTEST_OS_LINUX && !GTEST_OS_LINUX_ANDROID
+  return wcscasecmp(lhs, rhs) == 0;
+#else
+  // Android, Mac OS X and Cygwin don't define wcscasecmp.
+  // Other unknown OSes may not define it either.
+  wint_t left, right;
+  do {
+    left = towlower(*lhs++);
+    right = towlower(*rhs++);
+  } while (left && left == right);
+  return left == right;
+#endif  // OS selector
+}
+
+// Returns true iff str ends with the given suffix, ignoring case.
+// Any string is considered to end with an empty suffix.
+bool String::EndsWithCaseInsensitive(
+    const std::string& str, const std::string& suffix) {
+  const size_t str_len = str.length();
+  const size_t suffix_len = suffix.length();
+  return (str_len >= suffix_len) &&
+         CaseInsensitiveCStringEquals(str.c_str() + str_len - suffix_len,
+                                      suffix.c_str());
+}
+
+// Formats an int value as "%02d".
+std::string String::FormatIntWidth2(int value) {
+  std::stringstream ss;
+  ss << std::setfill('0') << std::setw(2) << value;
+  return ss.str();
+}
+
+// Formats an int value as "%X".
+std::string String::FormatHexInt(int value) {
+  std::stringstream ss;
+  ss << std::hex << std::uppercase << value;
+  return ss.str();
+}
+
+// Formats a byte as "%02X".
+std::string String::FormatByte(unsigned char value) {
+  std::stringstream ss;
+  ss << std::setfill('0') << std::setw(2) << std::hex << std::uppercase
+     << static_cast(value);
+  return ss.str();
+}
+
+// Converts the buffer in a stringstream to an std::string, converting NUL
+// bytes to "\\0" along the way.
+std::string StringStreamToString(::std::stringstream* ss) {
+  const ::std::string& str = ss->str();
+  const char* const start = str.c_str();
+  const char* const end = start + str.length();
+
+  std::string result;
+  result.reserve(2 * (end - start));
+  for (const char* ch = start; ch != end; ++ch) {
+    if (*ch == '\0') {
+      result += "\\0";  // Replaces NUL with "\\0";
+    } else {
+      result += *ch;
+    }
+  }
+
+  return result;
+}
+
+// Appends the user-supplied message to the Google-Test-generated message.
+std::string AppendUserMessage(const std::string& gtest_msg,
+                              const Message& user_msg) {
+  // Appends the user message if it's non-empty.
+  const std::string user_msg_string = user_msg.GetString();
+  if (user_msg_string.empty()) {
+    return gtest_msg;
+  }
+
+  return gtest_msg + "\n" + user_msg_string;
+}
+
+}  // namespace internal
+
+// class TestResult
+
+// Creates an empty TestResult.
+TestResult::TestResult()
+    : death_test_count_(0),
+      elapsed_time_(0) {
+}
+
+// D'tor.
+TestResult::~TestResult() {
+}
+
+// Returns the i-th test part result among all the results. i can
+// range from 0 to total_part_count() - 1. If i is not in that range,
+// aborts the program.
+const TestPartResult& TestResult::GetTestPartResult(int i) const {
+  if (i < 0 || i >= total_part_count())
+    internal::posix::Abort();
+  return test_part_results_.at(i);
+}
+
+// Returns the i-th test property. i can range from 0 to
+// test_property_count() - 1. If i is not in that range, aborts the
+// program.
+const TestProperty& TestResult::GetTestProperty(int i) const {
+  if (i < 0 || i >= test_property_count())
+    internal::posix::Abort();
+  return test_properties_.at(i);
+}
+
+// Clears the test part results.
+void TestResult::ClearTestPartResults() {
+  test_part_results_.clear();
+}
+
+// Adds a test part result to the list.
+void TestResult::AddTestPartResult(const TestPartResult& test_part_result) {
+  test_part_results_.push_back(test_part_result);
+}
+
+// Adds a test property to the list. If a property with the same key as the
+// supplied property is already represented, the value of this test_property
+// replaces the old value for that key.
+void TestResult::RecordProperty(const std::string& xml_element,
+                                const TestProperty& test_property) {
+  if (!ValidateTestProperty(xml_element, test_property)) {
+    return;
+  }
+  internal::MutexLock lock(&test_properites_mutex_);
+  const std::vector::iterator property_with_matching_key =
+      std::find_if(test_properties_.begin(), test_properties_.end(),
+                   internal::TestPropertyKeyIs(test_property.key()));
+  if (property_with_matching_key == test_properties_.end()) {
+    test_properties_.push_back(test_property);
+    return;
+  }
+  property_with_matching_key->SetValue(test_property.value());
+}
+
+// The list of reserved attributes used in the  element of XML
+// output.
+static const char* const kReservedTestSuitesAttributes[] = {
+  "disabled",
+  "errors",
+  "failures",
+  "name",
+  "random_seed",
+  "tests",
+  "time",
+  "timestamp"
+};
+
+// The list of reserved attributes used in the  element of XML
+// output.
+static const char* const kReservedTestSuiteAttributes[] = {
+  "disabled",
+  "errors",
+  "failures",
+  "name",
+  "tests",
+  "time"
+};
+
+// The list of reserved attributes used in the  element of XML output.
+static const char* const kReservedTestCaseAttributes[] = {
+  "classname",
+  "name",
+  "status",
+  "time",
+  "type_param",
+  "value_param"
+};
+
+template 
+std::vector ArrayAsVector(const char* const (&array)[kSize]) {
+  return std::vector(array, array + kSize);
+}
+
+static std::vector GetReservedAttributesForElement(
+    const std::string& xml_element) {
+  if (xml_element == "testsuites") {
+    return ArrayAsVector(kReservedTestSuitesAttributes);
+  } else if (xml_element == "testsuite") {
+    return ArrayAsVector(kReservedTestSuiteAttributes);
+  } else if (xml_element == "testcase") {
+    return ArrayAsVector(kReservedTestCaseAttributes);
+  } else {
+    GTEST_CHECK_(false) << "Unrecognized xml_element provided: " << xml_element;
+  }
+  // This code is unreachable but some compilers may not realizes that.
+  return std::vector();
+}
+
+static std::string FormatWordList(const std::vector& words) {
+  Message word_list;
+  for (size_t i = 0; i < words.size(); ++i) {
+    if (i > 0 && words.size() > 2) {
+      word_list << ", ";
+    }
+    if (i == words.size() - 1) {
+      word_list << "and ";
+    }
+    word_list << "'" << words[i] << "'";
+  }
+  return word_list.GetString();
+}
+
+bool ValidateTestPropertyName(const std::string& property_name,
+                              const std::vector& reserved_names) {
+  if (std::find(reserved_names.begin(), reserved_names.end(), property_name) !=
+          reserved_names.end()) {
+    ADD_FAILURE() << "Reserved key used in RecordProperty(): " << property_name
+                  << " (" << FormatWordList(reserved_names)
+                  << " are reserved by " << GTEST_NAME_ << ")";
+    return false;
+  }
+  return true;
+}
+
+// Adds a failure if the key is a reserved attribute of the element named
+// xml_element.  Returns true if the property is valid.
+bool TestResult::ValidateTestProperty(const std::string& xml_element,
+                                      const TestProperty& test_property) {
+  return ValidateTestPropertyName(test_property.key(),
+                                  GetReservedAttributesForElement(xml_element));
+}
+
+// Clears the object.
+void TestResult::Clear() {
+  test_part_results_.clear();
+  test_properties_.clear();
+  death_test_count_ = 0;
+  elapsed_time_ = 0;
+}
+
+// Returns true iff the test failed.
+bool TestResult::Failed() const {
+  for (int i = 0; i < total_part_count(); ++i) {
+    if (GetTestPartResult(i).failed())
+      return true;
+  }
+  return false;
+}
+
+// Returns true iff the test part fatally failed.
+static bool TestPartFatallyFailed(const TestPartResult& result) {
+  return result.fatally_failed();
+}
+
+// Returns true iff the test fatally failed.
+bool TestResult::HasFatalFailure() const {
+  return CountIf(test_part_results_, TestPartFatallyFailed) > 0;
+}
+
+// Returns true iff the test part non-fatally failed.
+static bool TestPartNonfatallyFailed(const TestPartResult& result) {
+  return result.nonfatally_failed();
+}
+
+// Returns true iff the test has a non-fatal failure.
+bool TestResult::HasNonfatalFailure() const {
+  return CountIf(test_part_results_, TestPartNonfatallyFailed) > 0;
+}
+
+// Gets the number of all test parts.  This is the sum of the number
+// of successful test parts and the number of failed test parts.
+int TestResult::total_part_count() const {
+  return static_cast(test_part_results_.size());
+}
+
+// Returns the number of the test properties.
+int TestResult::test_property_count() const {
+  return static_cast(test_properties_.size());
+}
+
+// class Test
+
+// Creates a Test object.
+
+// The c'tor saves the values of all Google Test flags.
+Test::Test()
+    : gtest_flag_saver_(new internal::GTestFlagSaver) {
+}
+
+// The d'tor restores the values of all Google Test flags.
+Test::~Test() {
+  delete gtest_flag_saver_;
+}
+
+// Sets up the test fixture.
+//
+// A sub-class may override this.
+void Test::SetUp() {
+}
+
+// Tears down the test fixture.
+//
+// A sub-class may override this.
+void Test::TearDown() {
+}
+
+// Allows user supplied key value pairs to be recorded for later output.
+void Test::RecordProperty(const std::string& key, const std::string& value) {
+  UnitTest::GetInstance()->RecordProperty(key, value);
+}
+
+// Allows user supplied key value pairs to be recorded for later output.
+void Test::RecordProperty(const std::string& key, int value) {
+  Message value_message;
+  value_message << value;
+  RecordProperty(key, value_message.GetString().c_str());
+}
+
+namespace internal {
+
+void ReportFailureInUnknownLocation(TestPartResult::Type result_type,
+                                    const std::string& message) {
+  // This function is a friend of UnitTest and as such has access to
+  // AddTestPartResult.
+  UnitTest::GetInstance()->AddTestPartResult(
+      result_type,
+      NULL,  // No info about the source file where the exception occurred.
+      -1,    // We have no info on which line caused the exception.
+      message,
+      "");   // No stack trace, either.
+}
+
+}  // namespace internal
+
+// Google Test requires all tests in the same test case to use the same test
+// fixture class.  This function checks if the current test has the
+// same fixture class as the first test in the current test case.  If
+// yes, it returns true; otherwise it generates a Google Test failure and
+// returns false.
+bool Test::HasSameFixtureClass() {
+  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
+  const TestCase* const test_case = impl->current_test_case();
+
+  // Info about the first test in the current test case.
+  const TestInfo* const first_test_info = test_case->test_info_list()[0];
+  const internal::TypeId first_fixture_id = first_test_info->fixture_class_id_;
+  const char* const first_test_name = first_test_info->name();
+
+  // Info about the current test.
+  const TestInfo* const this_test_info = impl->current_test_info();
+  const internal::TypeId this_fixture_id = this_test_info->fixture_class_id_;
+  const char* const this_test_name = this_test_info->name();
+
+  if (this_fixture_id != first_fixture_id) {
+    // Is the first test defined using TEST?
+    const bool first_is_TEST = first_fixture_id == internal::GetTestTypeId();
+    // Is this test defined using TEST?
+    const bool this_is_TEST = this_fixture_id == internal::GetTestTypeId();
+
+    if (first_is_TEST || this_is_TEST) {
+      // The user mixed TEST and TEST_F in this test case - we'll tell
+      // him/her how to fix it.
+
+      // Gets the name of the TEST and the name of the TEST_F.  Note
+      // that first_is_TEST and this_is_TEST cannot both be true, as
+      // the fixture IDs are different for the two tests.
+      const char* const TEST_name =
+          first_is_TEST ? first_test_name : this_test_name;
+      const char* const TEST_F_name =
+          first_is_TEST ? this_test_name : first_test_name;
+
+      ADD_FAILURE()
+          << "All tests in the same test case must use the same test fixture\n"
+          << "class, so mixing TEST_F and TEST in the same test case is\n"
+          << "illegal.  In test case " << this_test_info->test_case_name()
+          << ",\n"
+          << "test " << TEST_F_name << " is defined using TEST_F but\n"
+          << "test " << TEST_name << " is defined using TEST.  You probably\n"
+          << "want to change the TEST to TEST_F or move it to another test\n"
+          << "case.";
+    } else {
+      // The user defined two fixture classes with the same name in
+      // two namespaces - we'll tell him/her how to fix it.
+      ADD_FAILURE()
+          << "All tests in the same test case must use the same test fixture\n"
+          << "class.  However, in test case "
+          << this_test_info->test_case_name() << ",\n"
+          << "you defined test " << first_test_name
+          << " and test " << this_test_name << "\n"
+          << "using two different test fixture classes.  This can happen if\n"
+          << "the two classes are from different namespaces or translation\n"
+          << "units and have the same name.  You should probably rename one\n"
+          << "of the classes to put the tests into different test cases.";
+    }
+    return false;
+  }
+
+  return true;
+}
+
+#if GTEST_HAS_SEH
+
+// Adds an "exception thrown" fatal failure to the current test.  This
+// function returns its result via an output parameter pointer because VC++
+// prohibits creation of objects with destructors on stack in functions
+// using __try (see error C2712).
+static std::string* FormatSehExceptionMessage(DWORD exception_code,
+                                              const char* location) {
+  Message message;
+  message << "SEH exception with code 0x" << std::setbase(16) <<
+    exception_code << std::setbase(10) << " thrown in " << location << ".";
+
+  return new std::string(message.GetString());
+}
+
+#endif  // GTEST_HAS_SEH
+
+namespace internal {
+
+#if GTEST_HAS_EXCEPTIONS
+
+// Adds an "exception thrown" fatal failure to the current test.
+static std::string FormatCxxExceptionMessage(const char* description,
+                                             const char* location) {
+  Message message;
+  if (description != NULL) {
+    message << "C++ exception with description \"" << description << "\"";
+  } else {
+    message << "Unknown C++ exception";
+  }
+  message << " thrown in " << location << ".";
+
+  return message.GetString();
+}
+
+static std::string PrintTestPartResultToString(
+    const TestPartResult& test_part_result);
+
+GoogleTestFailureException::GoogleTestFailureException(
+    const TestPartResult& failure)
+    : ::std::runtime_error(PrintTestPartResultToString(failure).c_str()) {}
+
+#endif  // GTEST_HAS_EXCEPTIONS
+
+// We put these helper functions in the internal namespace as IBM's xlC
+// compiler rejects the code if they were declared static.
+
+// Runs the given method and handles SEH exceptions it throws, when
+// SEH is supported; returns the 0-value for type Result in case of an
+// SEH exception.  (Microsoft compilers cannot handle SEH and C++
+// exceptions in the same function.  Therefore, we provide a separate
+// wrapper function for handling SEH exceptions.)
+template 
+Result HandleSehExceptionsInMethodIfSupported(
+    T* object, Result (T::*method)(), const char* location) {
+#if GTEST_HAS_SEH
+  __try {
+    return (object->*method)();
+  } __except (internal::UnitTestOptions::GTestShouldProcessSEH(  // NOLINT
+      GetExceptionCode())) {
+    // We create the exception message on the heap because VC++ prohibits
+    // creation of objects with destructors on stack in functions using __try
+    // (see error C2712).
+    std::string* exception_message = FormatSehExceptionMessage(
+        GetExceptionCode(), location);
+    internal::ReportFailureInUnknownLocation(TestPartResult::kFatalFailure,
+                                             *exception_message);
+    delete exception_message;
+    return static_cast(0);
+  }
+#else
+  (void)location;
+  return (object->*method)();
+#endif  // GTEST_HAS_SEH
+}
+
+// Runs the given method and catches and reports C++ and/or SEH-style
+// exceptions, if they are supported; returns the 0-value for type
+// Result in case of an SEH exception.
+template 
+Result HandleExceptionsInMethodIfSupported(
+    T* object, Result (T::*method)(), const char* location) {
+  // NOTE: The user code can affect the way in which Google Test handles
+  // exceptions by setting GTEST_FLAG(catch_exceptions), but only before
+  // RUN_ALL_TESTS() starts. It is technically possible to check the flag
+  // after the exception is caught and either report or re-throw the
+  // exception based on the flag's value:
+  //
+  // try {
+  //   // Perform the test method.
+  // } catch (...) {
+  //   if (GTEST_FLAG(catch_exceptions))
+  //     // Report the exception as failure.
+  //   else
+  //     throw;  // Re-throws the original exception.
+  // }
+  //
+  // However, the purpose of this flag is to allow the program to drop into
+  // the debugger when the exception is thrown. On most platforms, once the
+  // control enters the catch block, the exception origin information is
+  // lost and the debugger will stop the program at the point of the
+  // re-throw in this function -- instead of at the point of the original
+  // throw statement in the code under test.  For this reason, we perform
+  // the check early, sacrificing the ability to affect Google Test's
+  // exception handling in the method where the exception is thrown.
+  if (internal::GetUnitTestImpl()->catch_exceptions()) {
+#if GTEST_HAS_EXCEPTIONS
+    try {
+      return HandleSehExceptionsInMethodIfSupported(object, method, location);
+    } catch (const internal::GoogleTestFailureException&) {  // NOLINT
+      // This exception type can only be thrown by a failed Google
+      // Test assertion with the intention of letting another testing
+      // framework catch it.  Therefore we just re-throw it.
+      throw;
+    } catch (const std::exception& e) {  // NOLINT
+      internal::ReportFailureInUnknownLocation(
+          TestPartResult::kFatalFailure,
+          FormatCxxExceptionMessage(e.what(), location));
+    } catch (...) {  // NOLINT
+      internal::ReportFailureInUnknownLocation(
+          TestPartResult::kFatalFailure,
+          FormatCxxExceptionMessage(NULL, location));
+    }
+    return static_cast(0);
+#else
+    return HandleSehExceptionsInMethodIfSupported(object, method, location);
+#endif  // GTEST_HAS_EXCEPTIONS
+  } else {
+    return (object->*method)();
+  }
+}
+
+}  // namespace internal
+
+// Runs the test and updates the test result.
+void Test::Run() {
+  if (!HasSameFixtureClass()) return;
+
+  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
+  impl->os_stack_trace_getter()->UponLeavingGTest();
+  internal::HandleExceptionsInMethodIfSupported(this, &Test::SetUp, "SetUp()");
+  // We will run the test only if SetUp() was successful.
+  if (!HasFatalFailure()) {
+    impl->os_stack_trace_getter()->UponLeavingGTest();
+    internal::HandleExceptionsInMethodIfSupported(
+        this, &Test::TestBody, "the test body");
+  }
+
+  // However, we want to clean up as much as possible.  Hence we will
+  // always call TearDown(), even if SetUp() or the test body has
+  // failed.
+  impl->os_stack_trace_getter()->UponLeavingGTest();
+  internal::HandleExceptionsInMethodIfSupported(
+      this, &Test::TearDown, "TearDown()");
+}
+
+// Returns true iff the current test has a fatal failure.
+bool Test::HasFatalFailure() {
+  return internal::GetUnitTestImpl()->current_test_result()->HasFatalFailure();
+}
+
+// Returns true iff the current test has a non-fatal failure.
+bool Test::HasNonfatalFailure() {
+  return internal::GetUnitTestImpl()->current_test_result()->
+      HasNonfatalFailure();
+}
+
+// class TestInfo
+
+// Constructs a TestInfo object. It assumes ownership of the test factory
+// object.
+TestInfo::TestInfo(const std::string& a_test_case_name,
+                   const std::string& a_name,
+                   const char* a_type_param,
+                   const char* a_value_param,
+                   internal::TypeId fixture_class_id,
+                   internal::TestFactoryBase* factory)
+    : test_case_name_(a_test_case_name),
+      name_(a_name),
+      type_param_(a_type_param ? new std::string(a_type_param) : NULL),
+      value_param_(a_value_param ? new std::string(a_value_param) : NULL),
+      fixture_class_id_(fixture_class_id),
+      should_run_(false),
+      is_disabled_(false),
+      matches_filter_(false),
+      factory_(factory),
+      result_() {}
+
+// Destructs a TestInfo object.
+TestInfo::~TestInfo() { delete factory_; }
+
+namespace internal {
+
+// Creates a new TestInfo object and registers it with Google Test;
+// returns the created object.
+//
+// Arguments:
+//
+//   test_case_name:   name of the test case
+//   name:             name of the test
+//   type_param:       the name of the test's type parameter, or NULL if
+//                     this is not a typed or a type-parameterized test.
+//   value_param:      text representation of the test's value parameter,
+//                     or NULL if this is not a value-parameterized test.
+//   fixture_class_id: ID of the test fixture class
+//   set_up_tc:        pointer to the function that sets up the test case
+//   tear_down_tc:     pointer to the function that tears down the test case
+//   factory:          pointer to the factory that creates a test object.
+//                     The newly created TestInfo instance will assume
+//                     ownership of the factory object.
+TestInfo* MakeAndRegisterTestInfo(
+    const char* test_case_name,
+    const char* name,
+    const char* type_param,
+    const char* value_param,
+    TypeId fixture_class_id,
+    SetUpTestCaseFunc set_up_tc,
+    TearDownTestCaseFunc tear_down_tc,
+    TestFactoryBase* factory) {
+  TestInfo* const test_info =
+      new TestInfo(test_case_name, name, type_param, value_param,
+                   fixture_class_id, factory);
+  GetUnitTestImpl()->AddTestInfo(set_up_tc, tear_down_tc, test_info);
+  return test_info;
+}
+
+#if GTEST_HAS_PARAM_TEST
+void ReportInvalidTestCaseType(const char* test_case_name,
+                               const char* file, int line) {
+  Message errors;
+  errors
+      << "Attempted redefinition of test case " << test_case_name << ".\n"
+      << "All tests in the same test case must use the same test fixture\n"
+      << "class.  However, in test case " << test_case_name << ", you tried\n"
+      << "to define a test using a fixture class different from the one\n"
+      << "used earlier. This can happen if the two fixture classes are\n"
+      << "from different namespaces and have the same name. You should\n"
+      << "probably rename one of the classes to put the tests into different\n"
+      << "test cases.";
+
+  fprintf(stderr, "%s %s", FormatFileLocation(file, line).c_str(),
+          errors.GetString().c_str());
+}
+#endif  // GTEST_HAS_PARAM_TEST
+
+}  // namespace internal
+
+namespace {
+
+// A predicate that checks the test name of a TestInfo against a known
+// value.
+//
+// This is used for implementation of the TestCase class only.  We put
+// it in the anonymous namespace to prevent polluting the outer
+// namespace.
+//
+// TestNameIs is copyable.
+
+//Commenting out this class since its not used and wherefor produces warnings
+// class TestNameIs {
+// public:
+//  // Constructor.
+//  //
+//  // TestNameIs has NO default constructor.
+//  explicit TestNameIs(const char* name)
+//      : name_(name) {}
+//
+//  // Returns true iff the test name of test_info matches name_.
+//  bool operator()(const TestInfo * test_info) const {
+//    return test_info && test_info->name() == name_;
+//  }
+//
+// private:
+//  std::string name_;
+//};
+
+}  // namespace
+
+namespace internal {
+
+// This method expands all parameterized tests registered with macros TEST_P
+// and INSTANTIATE_TEST_CASE_P into regular tests and registers those.
+// This will be done just once during the program runtime.
+void UnitTestImpl::RegisterParameterizedTests() {
+#if GTEST_HAS_PARAM_TEST
+  if (!parameterized_tests_registered_) {
+    parameterized_test_registry_.RegisterTests();
+    parameterized_tests_registered_ = true;
+  }
+#endif
+}
+
+}  // namespace internal
+
+// Creates the test object, runs it, records its result, and then
+// deletes it.
+void TestInfo::Run() {
+  if (!should_run_) return;
+
+  // Tells UnitTest where to store test result.
+  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
+  impl->set_current_test_info(this);
+
+  TestEventListener* repeater = UnitTest::GetInstance()->listeners().repeater();
+
+  // Notifies the unit test event listeners that a test is about to start.
+  repeater->OnTestStart(*this);
+
+  const TimeInMillis start = internal::GetTimeInMillis();
+
+  impl->os_stack_trace_getter()->UponLeavingGTest();
+
+  // Creates the test object.
+  Test* const test = internal::HandleExceptionsInMethodIfSupported(
+      factory_, &internal::TestFactoryBase::CreateTest,
+      "the test fixture's constructor");
+
+  // Runs the test only if the test object was created and its
+  // constructor didn't generate a fatal failure.
+  if ((test != NULL) && !Test::HasFatalFailure()) {
+    // This doesn't throw as all user code that can throw are wrapped into
+    // exception handling code.
+    test->Run();
+  }
+
+  // Deletes the test object.
+  impl->os_stack_trace_getter()->UponLeavingGTest();
+  internal::HandleExceptionsInMethodIfSupported(
+      test, &Test::DeleteSelf_, "the test fixture's destructor");
+
+  result_.set_elapsed_time(internal::GetTimeInMillis() - start);
+
+  // Notifies the unit test event listener that a test has just finished.
+  repeater->OnTestEnd(*this);
+
+  // Tells UnitTest to stop associating assertion results to this
+  // test.
+  impl->set_current_test_info(NULL);
+}
+
+// class TestCase
+
+// Gets the number of successful tests in this test case.
+int TestCase::successful_test_count() const {
+  return CountIf(test_info_list_, TestPassed);
+}
+
+// Gets the number of failed tests in this test case.
+int TestCase::failed_test_count() const {
+  return CountIf(test_info_list_, TestFailed);
+}
+
+// Gets the number of disabled tests that will be reported in the XML report.
+int TestCase::reportable_disabled_test_count() const {
+  return CountIf(test_info_list_, TestReportableDisabled);
+}
+
+// Gets the number of disabled tests in this test case.
+int TestCase::disabled_test_count() const {
+  return CountIf(test_info_list_, TestDisabled);
+}
+
+// Gets the number of tests to be printed in the XML report.
+int TestCase::reportable_test_count() const {
+  return CountIf(test_info_list_, TestReportable);
+}
+
+// Get the number of tests in this test case that should run.
+int TestCase::test_to_run_count() const {
+  return CountIf(test_info_list_, ShouldRunTest);
+}
+
+// Gets the number of all tests.
+int TestCase::total_test_count() const {
+  return static_cast(test_info_list_.size());
+}
+
+// Creates a TestCase with the given name.
+//
+// Arguments:
+//
+//   name:         name of the test case
+//   a_type_param: the name of the test case's type parameter, or NULL if
+//                 this is not a typed or a type-parameterized test case.
+//   set_up_tc:    pointer to the function that sets up the test case
+//   tear_down_tc: pointer to the function that tears down the test case
+TestCase::TestCase(const char* a_name, const char* a_type_param,
+                   Test::SetUpTestCaseFunc set_up_tc,
+                   Test::TearDownTestCaseFunc tear_down_tc)
+    : name_(a_name),
+      type_param_(a_type_param ? new std::string(a_type_param) : NULL),
+      set_up_tc_(set_up_tc),
+      tear_down_tc_(tear_down_tc),
+      should_run_(false),
+      elapsed_time_(0) {
+}
+
+// Destructor of TestCase.
+TestCase::~TestCase() {
+  // Deletes every Test in the collection.
+  ForEach(test_info_list_, internal::Delete);
+}
+
+// Returns the i-th test among all the tests. i can range from 0 to
+// total_test_count() - 1. If i is not in that range, returns NULL.
+const TestInfo* TestCase::GetTestInfo(int i) const {
+  const int index = GetElementOr(test_indices_, i, -1);
+  return index < 0 ? NULL : test_info_list_[index];
+}
+
+// Returns the i-th test among all the tests. i can range from 0 to
+// total_test_count() - 1. If i is not in that range, returns NULL.
+TestInfo* TestCase::GetMutableTestInfo(int i) {
+  const int index = GetElementOr(test_indices_, i, -1);
+  return index < 0 ? NULL : test_info_list_[index];
+}
+
+// Adds a test to this test case.  Will delete the test upon
+// destruction of the TestCase object.
+void TestCase::AddTestInfo(TestInfo * test_info) {
+  test_info_list_.push_back(test_info);
+  test_indices_.push_back(static_cast(test_indices_.size()));
+}
+
+// Runs every test in this TestCase.
+void TestCase::Run() {
+  if (!should_run_) return;
+
+  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
+  impl->set_current_test_case(this);
+
+  TestEventListener* repeater = UnitTest::GetInstance()->listeners().repeater();
+
+  repeater->OnTestCaseStart(*this);
+  impl->os_stack_trace_getter()->UponLeavingGTest();
+  internal::HandleExceptionsInMethodIfSupported(
+      this, &TestCase::RunSetUpTestCase, "SetUpTestCase()");
+
+  const internal::TimeInMillis start = internal::GetTimeInMillis();
+  for (int i = 0; i < total_test_count(); i++) {
+    GetMutableTestInfo(i)->Run();
+  }
+  elapsed_time_ = internal::GetTimeInMillis() - start;
+
+  impl->os_stack_trace_getter()->UponLeavingGTest();
+  internal::HandleExceptionsInMethodIfSupported(
+      this, &TestCase::RunTearDownTestCase, "TearDownTestCase()");
+
+  repeater->OnTestCaseEnd(*this);
+  impl->set_current_test_case(NULL);
+}
+
+// Clears the results of all tests in this test case.
+void TestCase::ClearResult() {
+  ad_hoc_test_result_.Clear();
+  ForEach(test_info_list_, TestInfo::ClearTestResult);
+}
+
+// Shuffles the tests in this test case.
+void TestCase::ShuffleTests(internal::Random* random) {
+  Shuffle(random, &test_indices_);
+}
+
+// Restores the test order to before the first shuffle.
+void TestCase::UnshuffleTests() {
+  for (size_t i = 0; i < test_indices_.size(); i++) {
+    test_indices_[i] = static_cast(i);
+  }
+}
+
+// Formats a countable noun.  Depending on its quantity, either the
+// singular form or the plural form is used. e.g.
+//
+// FormatCountableNoun(1, "formula", "formuli") returns "1 formula".
+// FormatCountableNoun(5, "book", "books") returns "5 books".
+static std::string FormatCountableNoun(int count,
+                                       const char * singular_form,
+                                       const char * plural_form) {
+  return internal::StreamableToString(count) + " " +
+      (count == 1 ? singular_form : plural_form);
+}
+
+// Formats the count of tests.
+static std::string FormatTestCount(int test_count) {
+  return FormatCountableNoun(test_count, "test", "tests");
+}
+
+// Formats the count of test cases.
+static std::string FormatTestCaseCount(int test_case_count) {
+  return FormatCountableNoun(test_case_count, "test case", "test cases");
+}
+
+// Converts a TestPartResult::Type enum to human-friendly string
+// representation.  Both kNonFatalFailure and kFatalFailure are translated
+// to "Failure", as the user usually doesn't care about the difference
+// between the two when viewing the test result.
+static const char * TestPartResultTypeToString(TestPartResult::Type type) {
+  switch (type) {
+    case TestPartResult::kSuccess:
+      return "Success";
+
+    case TestPartResult::kNonFatalFailure:
+    case TestPartResult::kFatalFailure:
+#ifdef _MSC_VER
+      return "error: ";
+#else
+      return "Failure\n";
+#endif
+    default:
+      return "Unknown result type";
+  }
+}
+
+namespace internal {
+
+// Prints a TestPartResult to an std::string.
+static std::string PrintTestPartResultToString(
+    const TestPartResult& test_part_result) {
+  return (Message()
+          << internal::FormatFileLocation(test_part_result.file_name(),
+                                          test_part_result.line_number())
+          << " " << TestPartResultTypeToString(test_part_result.type())
+          << test_part_result.message()).GetString();
+}
+
+// Prints a TestPartResult.
+static void PrintTestPartResult(const TestPartResult& test_part_result) {
+  const std::string& result =
+      PrintTestPartResultToString(test_part_result);
+  printf("%s\n", result.c_str());
+  fflush(stdout);
+  // If the test program runs in Visual Studio or a debugger, the
+  // following statements add the test part result message to the Output
+  // window such that the user can double-click on it to jump to the
+  // corresponding source code location; otherwise they do nothing.
+#if GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
+  // We don't call OutputDebugString*() on Windows Mobile, as printing
+  // to stdout is done by OutputDebugString() there already - we don't
+  // want the same message printed twice.
+  ::OutputDebugStringA(result.c_str());
+  ::OutputDebugStringA("\n");
+#endif
+}
+
+// class PrettyUnitTestResultPrinter
+
+enum GTestColor {
+  COLOR_DEFAULT,
+  COLOR_RED,
+  COLOR_GREEN,
+  COLOR_YELLOW
+};
+
+#if GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
+
+// Returns the character attribute for the given color.
+WORD GetColorAttribute(GTestColor color) {
+  switch (color) {
+    case COLOR_RED:    return FOREGROUND_RED;
+    case COLOR_GREEN:  return FOREGROUND_GREEN;
+    case COLOR_YELLOW: return FOREGROUND_RED | FOREGROUND_GREEN;
+    default:           return 0;
+  }
+}
+
+#else
+
+// Returns the ANSI color code for the given color.  COLOR_DEFAULT is
+// an invalid input.
+const char* GetAnsiColorCode(GTestColor color) {
+  switch (color) {
+    case COLOR_RED:     return "1";
+    case COLOR_GREEN:   return "2";
+    case COLOR_YELLOW:  return "3";
+    default:            return NULL;
+  };
+}
+
+#endif  // GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
+
+// Returns true iff Google Test should use colors in the output.
+bool ShouldUseColor(bool stdout_is_tty) {
+  const char* const gtest_color = GTEST_FLAG(color).c_str();
+
+  if (String::CaseInsensitiveCStringEquals(gtest_color, "auto")) {
+#if GTEST_OS_WINDOWS
+    // On Windows the TERM variable is usually not set, but the
+    // console there does support colors.
+    return stdout_is_tty;
+#else
+    // On non-Windows platforms, we rely on the TERM variable.
+    const char* const term = posix::GetEnv("TERM");
+    const bool term_supports_color =
+        String::CStringEquals(term, "xterm") ||
+        String::CStringEquals(term, "xterm-color") ||
+        String::CStringEquals(term, "xterm-256color") ||
+        String::CStringEquals(term, "screen") ||
+        String::CStringEquals(term, "screen-256color") ||
+        String::CStringEquals(term, "linux") ||
+        String::CStringEquals(term, "cygwin");
+    return stdout_is_tty && term_supports_color;
+#endif  // GTEST_OS_WINDOWS
+  }
+
+  return String::CaseInsensitiveCStringEquals(gtest_color, "yes") ||
+      String::CaseInsensitiveCStringEquals(gtest_color, "true") ||
+      String::CaseInsensitiveCStringEquals(gtest_color, "t") ||
+      String::CStringEquals(gtest_color, "1");
+  // We take "yes", "true", "t", and "1" as meaning "yes".  If the
+  // value is neither one of these nor "auto", we treat it as "no" to
+  // be conservative.
+}
+
+// Helpers for printing colored strings to stdout. Note that on Windows, we
+// cannot simply emit special characters and have the terminal change colors.
+// This routine must actually emit the characters rather than return a string
+// that would be colored when printed, as can be done on Linux.
+void ColoredPrintf(GTestColor color, const char* fmt, ...) {
+  va_list args;
+  va_start(args, fmt);
+
+#if GTEST_OS_WINDOWS_MOBILE || GTEST_OS_SYMBIAN || GTEST_OS_ZOS || GTEST_OS_IOS
+  const bool use_color = false;
+#else
+  static const bool in_color_mode =
+      ShouldUseColor(posix::IsATTY(posix::FileNo(stdout)) != 0);
+  const bool use_color = in_color_mode && (color != COLOR_DEFAULT);
+#endif  // GTEST_OS_WINDOWS_MOBILE || GTEST_OS_SYMBIAN || GTEST_OS_ZOS
+  // The '!= 0' comparison is necessary to satisfy MSVC 7.1.
+
+  if (!use_color) {
+    vprintf(fmt, args);
+    va_end(args);
+    return;
+  }
+
+#if GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
+  const HANDLE stdout_handle = GetStdHandle(STD_OUTPUT_HANDLE);
+
+  // Gets the current text color.
+  CONSOLE_SCREEN_BUFFER_INFO buffer_info;
+  GetConsoleScreenBufferInfo(stdout_handle, &buffer_info);
+  const WORD old_color_attrs = buffer_info.wAttributes;
+
+  // We need to flush the stream buffers into the console before each
+  // SetConsoleTextAttribute call lest it affect the text that is already
+  // printed but has not yet reached the console.
+  fflush(stdout);
+  SetConsoleTextAttribute(stdout_handle,
+                          GetColorAttribute(color) | FOREGROUND_INTENSITY);
+  vprintf(fmt, args);
+
+  fflush(stdout);
+  // Restores the text color.
+  SetConsoleTextAttribute(stdout_handle, old_color_attrs);
+#else
+  printf("\033[0;3%sm", GetAnsiColorCode(color));
+  vprintf(fmt, args);
+  printf("\033[m");  // Resets the terminal to default.
+#endif  // GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
+  va_end(args);
+}
+
+// Text printed in Google Test's text output and --gunit_list_tests
+// output to label the type parameter and value parameter for a test.
+static const char kTypeParamLabel[] = "TypeParam";
+static const char kValueParamLabel[] = "GetParam()";
+
+void PrintFullTestCommentIfPresent(const TestInfo& test_info) {
+  const char* const type_param = test_info.type_param();
+  const char* const value_param = test_info.value_param();
+
+  if (type_param != NULL || value_param != NULL) {
+    printf(", where ");
+    if (type_param != NULL) {
+      printf("%s = %s", kTypeParamLabel, type_param);
+      if (value_param != NULL)
+        printf(" and ");
+    }
+    if (value_param != NULL) {
+      printf("%s = %s", kValueParamLabel, value_param);
+    }
+  }
+}
+
+// This class implements the TestEventListener interface.
+//
+// Class PrettyUnitTestResultPrinter is copyable.
+class PrettyUnitTestResultPrinter : public TestEventListener {
+ public:
+  PrettyUnitTestResultPrinter() {}
+  static void PrintTestName(const char * test_case, const char * test) {
+    printf("%s.%s", test_case, test);
+  }
+
+  // The following methods override what's in the TestEventListener class.
+  virtual void OnTestProgramStart(const UnitTest& /*unit_test*/) {}
+  virtual void OnTestIterationStart(const UnitTest& unit_test, int iteration);
+  virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test);
+  virtual void OnEnvironmentsSetUpEnd(const UnitTest& /*unit_test*/) {}
+  virtual void OnTestCaseStart(const TestCase& test_case);
+  virtual void OnTestStart(const TestInfo& test_info);
+  virtual void OnTestPartResult(const TestPartResult& result);
+  virtual void OnTestEnd(const TestInfo& test_info);
+  virtual void OnTestCaseEnd(const TestCase& test_case);
+  virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test);
+  virtual void OnEnvironmentsTearDownEnd(const UnitTest& /*unit_test*/) {}
+  virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration);
+  virtual void OnTestProgramEnd(const UnitTest& /*unit_test*/) {}
+
+ private:
+  static void PrintFailedTests(const UnitTest& unit_test);
+};
+
+  // Fired before each iteration of tests starts.
+void PrettyUnitTestResultPrinter::OnTestIterationStart(
+    const UnitTest& unit_test, int iteration) {
+  if (GTEST_FLAG(repeat) != 1)
+    printf("\nRepeating all tests (iteration %d) . . .\n\n", iteration + 1);
+
+  const char* const filter = GTEST_FLAG(filter).c_str();
+
+  // Prints the filter if it's not *.  This reminds the user that some
+  // tests may be skipped.
+  if (!String::CStringEquals(filter, kUniversalFilter)) {
+    ColoredPrintf(COLOR_YELLOW,
+                  "Note: %s filter = %s\n", GTEST_NAME_, filter);
+  }
+
+  if (internal::ShouldShard(kTestTotalShards, kTestShardIndex, false)) {
+    const Int32 shard_index = Int32FromEnvOrDie(kTestShardIndex, -1);
+    ColoredPrintf(COLOR_YELLOW,
+                  "Note: This is test shard %d of %s.\n",
+                  static_cast(shard_index) + 1,
+                  internal::posix::GetEnv(kTestTotalShards));
+  }
+
+  if (GTEST_FLAG(shuffle)) {
+    ColoredPrintf(COLOR_YELLOW,
+                  "Note: Randomizing tests' orders with a seed of %d .\n",
+                  unit_test.random_seed());
+  }
+
+  ColoredPrintf(COLOR_GREEN,  "[==========] ");
+  printf("Running %s from %s.\n",
+         FormatTestCount(unit_test.test_to_run_count()).c_str(),
+         FormatTestCaseCount(unit_test.test_case_to_run_count()).c_str());
+  fflush(stdout);
+}
+
+void PrettyUnitTestResultPrinter::OnEnvironmentsSetUpStart(
+    const UnitTest& /*unit_test*/) {
+  ColoredPrintf(COLOR_GREEN,  "[----------] ");
+  printf("Global test environment set-up.\n");
+  fflush(stdout);
+}
+
+void PrettyUnitTestResultPrinter::OnTestCaseStart(const TestCase& test_case) {
+  const std::string counts =
+      FormatCountableNoun(test_case.test_to_run_count(), "test", "tests");
+  ColoredPrintf(COLOR_GREEN, "[----------] ");
+  printf("%s from %s", counts.c_str(), test_case.name());
+  if (test_case.type_param() == NULL) {
+    printf("\n");
+  } else {
+    printf(", where %s = %s\n", kTypeParamLabel, test_case.type_param());
+  }
+  fflush(stdout);
+}
+
+void PrettyUnitTestResultPrinter::OnTestStart(const TestInfo& test_info) {
+  ColoredPrintf(COLOR_GREEN,  "[ RUN      ] ");
+  PrintTestName(test_info.test_case_name(), test_info.name());
+  printf("\n");
+  fflush(stdout);
+}
+
+// Called after an assertion failure.
+void PrettyUnitTestResultPrinter::OnTestPartResult(
+    const TestPartResult& result) {
+  // If the test part succeeded, we don't need to do anything.
+  if (result.type() == TestPartResult::kSuccess)
+    return;
+
+  // Print failure message from the assertion (e.g. expected this and got that).
+  PrintTestPartResult(result);
+  fflush(stdout);
+}
+
+void PrettyUnitTestResultPrinter::OnTestEnd(const TestInfo& test_info) {
+  if (test_info.result()->Passed()) {
+    ColoredPrintf(COLOR_GREEN, "[       OK ] ");
+  } else {
+    ColoredPrintf(COLOR_RED, "[  FAILED  ] ");
+  }
+  PrintTestName(test_info.test_case_name(), test_info.name());
+  if (test_info.result()->Failed())
+    PrintFullTestCommentIfPresent(test_info);
+
+  if (GTEST_FLAG(print_time)) {
+    printf(" (%s ms)\n", internal::StreamableToString(
+           test_info.result()->elapsed_time()).c_str());
+  } else {
+    printf("\n");
+  }
+  fflush(stdout);
+}
+
+void PrettyUnitTestResultPrinter::OnTestCaseEnd(const TestCase& test_case) {
+  if (!GTEST_FLAG(print_time)) return;
+
+  const std::string counts =
+      FormatCountableNoun(test_case.test_to_run_count(), "test", "tests");
+  ColoredPrintf(COLOR_GREEN, "[----------] ");
+  printf("%s from %s (%s ms total)\n\n",
+         counts.c_str(), test_case.name(),
+         internal::StreamableToString(test_case.elapsed_time()).c_str());
+  fflush(stdout);
+}
+
+void PrettyUnitTestResultPrinter::OnEnvironmentsTearDownStart(
+    const UnitTest& /*unit_test*/) {
+  ColoredPrintf(COLOR_GREEN,  "[----------] ");
+  printf("Global test environment tear-down\n");
+  fflush(stdout);
+}
+
+// Internal helper for printing the list of failed tests.
+void PrettyUnitTestResultPrinter::PrintFailedTests(const UnitTest& unit_test) {
+  const int failed_test_count = unit_test.failed_test_count();
+  if (failed_test_count == 0) {
+    return;
+  }
+
+  for (int i = 0; i < unit_test.total_test_case_count(); ++i) {
+    const TestCase& test_case = *unit_test.GetTestCase(i);
+    if (!test_case.should_run() || (test_case.failed_test_count() == 0)) {
+      continue;
+    }
+    for (int j = 0; j < test_case.total_test_count(); ++j) {
+      const TestInfo& test_info = *test_case.GetTestInfo(j);
+      if (!test_info.should_run() || test_info.result()->Passed()) {
+        continue;
+      }
+      ColoredPrintf(COLOR_RED, "[  FAILED  ] ");
+      printf("%s.%s", test_case.name(), test_info.name());
+      PrintFullTestCommentIfPresent(test_info);
+      printf("\n");
+    }
+  }
+}
+
+void PrettyUnitTestResultPrinter::OnTestIterationEnd(const UnitTest& unit_test,
+                                                     int /*iteration*/) {
+  ColoredPrintf(COLOR_GREEN,  "[==========] ");
+  printf("%s from %s ran.",
+         FormatTestCount(unit_test.test_to_run_count()).c_str(),
+         FormatTestCaseCount(unit_test.test_case_to_run_count()).c_str());
+  if (GTEST_FLAG(print_time)) {
+    printf(" (%s ms total)",
+           internal::StreamableToString(unit_test.elapsed_time()).c_str());
+  }
+  printf("\n");
+  ColoredPrintf(COLOR_GREEN,  "[  PASSED  ] ");
+  printf("%s.\n", FormatTestCount(unit_test.successful_test_count()).c_str());
+
+  int num_failures = unit_test.failed_test_count();
+  if (!unit_test.Passed()) {
+    const int failed_test_count = unit_test.failed_test_count();
+    ColoredPrintf(COLOR_RED,  "[  FAILED  ] ");
+    printf("%s, listed below:\n", FormatTestCount(failed_test_count).c_str());
+    PrintFailedTests(unit_test);
+    printf("\n%2d FAILED %s\n", num_failures,
+                        num_failures == 1 ? "TEST" : "TESTS");
+  }
+
+  int num_disabled = unit_test.reportable_disabled_test_count();
+  if (num_disabled && !GTEST_FLAG(also_run_disabled_tests)) {
+    if (!num_failures) {
+      printf("\n");  // Add a spacer if no FAILURE banner is displayed.
+    }
+    ColoredPrintf(COLOR_YELLOW,
+                  "  YOU HAVE %d DISABLED %s\n\n",
+                  num_disabled,
+                  num_disabled == 1 ? "TEST" : "TESTS");
+  }
+  // Ensure that Google Test output is printed before, e.g., heapchecker output.
+  fflush(stdout);
+}
+
+// End PrettyUnitTestResultPrinter
+
+// class TestEventRepeater
+//
+// This class forwards events to other event listeners.
+class TestEventRepeater : public TestEventListener {
+ public:
+  TestEventRepeater() : forwarding_enabled_(true) {}
+  virtual ~TestEventRepeater();
+  void Append(TestEventListener *listener);
+  TestEventListener* Release(TestEventListener* listener);
+
+  // Controls whether events will be forwarded to listeners_. Set to false
+  // in death test child processes.
+  bool forwarding_enabled() const { return forwarding_enabled_; }
+  void set_forwarding_enabled(bool enable) { forwarding_enabled_ = enable; }
+
+  virtual void OnTestProgramStart(const UnitTest& unit_test);
+  virtual void OnTestIterationStart(const UnitTest& unit_test, int iteration);
+  virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test);
+  virtual void OnEnvironmentsSetUpEnd(const UnitTest& unit_test);
+  virtual void OnTestCaseStart(const TestCase& test_case);
+  virtual void OnTestStart(const TestInfo& test_info);
+  virtual void OnTestPartResult(const TestPartResult& result);
+  virtual void OnTestEnd(const TestInfo& test_info);
+  virtual void OnTestCaseEnd(const TestCase& test_case);
+  virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test);
+  virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test);
+  virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration);
+  virtual void OnTestProgramEnd(const UnitTest& unit_test);
+
+ private:
+  // Controls whether events will be forwarded to listeners_. Set to false
+  // in death test child processes.
+  bool forwarding_enabled_;
+  // The list of listeners that receive events.
+  std::vector listeners_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestEventRepeater);
+};
+
+TestEventRepeater::~TestEventRepeater() {
+  ForEach(listeners_, Delete);
+}
+
+void TestEventRepeater::Append(TestEventListener *listener) {
+  listeners_.push_back(listener);
+}
+
+// TODO(vladl@google.com): Factor the search functionality into Vector::Find.
+TestEventListener* TestEventRepeater::Release(TestEventListener *listener) {
+  for (size_t i = 0; i < listeners_.size(); ++i) {
+    if (listeners_[i] == listener) {
+      listeners_.erase(listeners_.begin() + i);
+      return listener;
+    }
+  }
+
+  return NULL;
+}
+
+// Since most methods are very similar, use macros to reduce boilerplate.
+// This defines a member that forwards the call to all listeners.
+#define GTEST_REPEATER_METHOD_(Name, Type) \
+void TestEventRepeater::Name(const Type& parameter) { \
+  if (forwarding_enabled_) { \
+    for (size_t i = 0; i < listeners_.size(); i++) { \
+      listeners_[i]->Name(parameter); \
+    } \
+  } \
+}
+// This defines a member that forwards the call to all listeners in reverse
+// order.
+#define GTEST_REVERSE_REPEATER_METHOD_(Name, Type) \
+void TestEventRepeater::Name(const Type& parameter) { \
+  if (forwarding_enabled_) { \
+    for (int i = static_cast(listeners_.size()) - 1; i >= 0; i--) { \
+      listeners_[i]->Name(parameter); \
+    } \
+  } \
+}
+
+GTEST_REPEATER_METHOD_(OnTestProgramStart, UnitTest)
+GTEST_REPEATER_METHOD_(OnEnvironmentsSetUpStart, UnitTest)
+GTEST_REPEATER_METHOD_(OnTestCaseStart, TestCase)
+GTEST_REPEATER_METHOD_(OnTestStart, TestInfo)
+GTEST_REPEATER_METHOD_(OnTestPartResult, TestPartResult)
+GTEST_REPEATER_METHOD_(OnEnvironmentsTearDownStart, UnitTest)
+GTEST_REVERSE_REPEATER_METHOD_(OnEnvironmentsSetUpEnd, UnitTest)
+GTEST_REVERSE_REPEATER_METHOD_(OnEnvironmentsTearDownEnd, UnitTest)
+GTEST_REVERSE_REPEATER_METHOD_(OnTestEnd, TestInfo)
+GTEST_REVERSE_REPEATER_METHOD_(OnTestCaseEnd, TestCase)
+GTEST_REVERSE_REPEATER_METHOD_(OnTestProgramEnd, UnitTest)
+
+#undef GTEST_REPEATER_METHOD_
+#undef GTEST_REVERSE_REPEATER_METHOD_
+
+void TestEventRepeater::OnTestIterationStart(const UnitTest& unit_test,
+                                             int iteration) {
+  if (forwarding_enabled_) {
+    for (size_t i = 0; i < listeners_.size(); i++) {
+      listeners_[i]->OnTestIterationStart(unit_test, iteration);
+    }
+  }
+}
+
+void TestEventRepeater::OnTestIterationEnd(const UnitTest& unit_test,
+                                           int iteration) {
+  if (forwarding_enabled_) {
+    for (int i = static_cast(listeners_.size()) - 1; i >= 0; i--) {
+      listeners_[i]->OnTestIterationEnd(unit_test, iteration);
+    }
+  }
+}
+
+// End TestEventRepeater
+
+// This class generates an XML output file.
+class XmlUnitTestResultPrinter : public EmptyTestEventListener {
+ public:
+  explicit XmlUnitTestResultPrinter(const char* output_file);
+
+  virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration);
+
+ private:
+  // Is c a whitespace character that is normalized to a space character
+  // when it appears in an XML attribute value?
+  static bool IsNormalizableWhitespace(char c) {
+    return c == 0x9 || c == 0xA || c == 0xD;
+  }
+
+  // May c appear in a well-formed XML document?
+  static bool IsValidXmlCharacter(char c) {
+    return IsNormalizableWhitespace(c) || c >= 0x20;
+  }
+
+  // Returns an XML-escaped copy of the input string str.  If
+  // is_attribute is true, the text is meant to appear as an attribute
+  // value, and normalizable whitespace is preserved by replacing it
+  // with character references.
+  static std::string EscapeXml(const std::string& str, bool is_attribute);
+
+  // Returns the given string with all characters invalid in XML removed.
+  static std::string RemoveInvalidXmlCharacters(const std::string& str);
+
+  // Convenience wrapper around EscapeXml when str is an attribute value.
+  static std::string EscapeXmlAttribute(const std::string& str) {
+    return EscapeXml(str, true);
+  }
+
+  // Convenience wrapper around EscapeXml when str is not an attribute value.
+  static std::string EscapeXmlText(const char* str) {
+    return EscapeXml(str, false);
+  }
+
+  // Verifies that the given attribute belongs to the given element and
+  // streams the attribute as XML.
+  static void OutputXmlAttribute(std::ostream* stream,
+                                 const std::string& element_name,
+                                 const std::string& name,
+                                 const std::string& value);
+
+  // Streams an XML CDATA section, escaping invalid CDATA sequences as needed.
+  static void OutputXmlCDataSection(::std::ostream* stream, const char* data);
+
+  // Streams an XML representation of a TestInfo object.
+  static void OutputXmlTestInfo(::std::ostream* stream,
+                                const char* test_case_name,
+                                const TestInfo& test_info);
+
+  // Prints an XML representation of a TestCase object
+  static void PrintXmlTestCase(::std::ostream* stream,
+                               const TestCase& test_case);
+
+  // Prints an XML summary of unit_test to output stream out.
+  static void PrintXmlUnitTest(::std::ostream* stream,
+                               const UnitTest& unit_test);
+
+  // Produces a string representing the test properties in a result as space
+  // delimited XML attributes based on the property key="value" pairs.
+  // When the std::string is not empty, it includes a space at the beginning,
+  // to delimit this attribute from prior attributes.
+  static std::string TestPropertiesAsXmlAttributes(const TestResult& result);
+
+  // The output file.
+  const std::string output_file_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(XmlUnitTestResultPrinter);
+};
+
+// Creates a new XmlUnitTestResultPrinter.
+XmlUnitTestResultPrinter::XmlUnitTestResultPrinter(const char* output_file)
+    : output_file_(output_file) {
+  if (output_file_.c_str() == NULL || output_file_.empty()) {
+    fprintf(stderr, "XML output file may not be null\n");
+    fflush(stderr);
+    exit(EXIT_FAILURE);
+  }
+}
+
+// Called after the unit test ends.
+void XmlUnitTestResultPrinter::OnTestIterationEnd(const UnitTest& unit_test,
+                                                  int /*iteration*/) {
+  FILE* xmlout = NULL;
+  FilePath output_file(output_file_);
+  FilePath output_dir(output_file.RemoveFileName());
+
+  if (output_dir.CreateDirectoriesRecursively()) {
+    xmlout = posix::FOpen(output_file_.c_str(), "w");
+  }
+  if (xmlout == NULL) {
+    // TODO(wan): report the reason of the failure.
+    //
+    // We don't do it for now as:
+    //
+    //   1. There is no urgent need for it.
+    //   2. It's a bit involved to make the errno variable thread-safe on
+    //      all three operating systems (Linux, Windows, and Mac OS).
+    //   3. To interpret the meaning of errno in a thread-safe way,
+    //      we need the strerror_r() function, which is not available on
+    //      Windows.
+    fprintf(stderr,
+            "Unable to open file \"%s\"\n",
+            output_file_.c_str());
+    fflush(stderr);
+    exit(EXIT_FAILURE);
+  }
+  std::stringstream stream;
+  PrintXmlUnitTest(&stream, unit_test);
+  fprintf(xmlout, "%s", StringStreamToString(&stream).c_str());
+  fclose(xmlout);
+}
+
+// Returns an XML-escaped copy of the input string str.  If is_attribute
+// is true, the text is meant to appear as an attribute value, and
+// normalizable whitespace is preserved by replacing it with character
+// references.
+//
+// Invalid XML characters in str, if any, are stripped from the output.
+// It is expected that most, if not all, of the text processed by this
+// module will consist of ordinary English text.
+// If this module is ever modified to produce version 1.1 XML output,
+// most invalid characters can be retained using character references.
+// TODO(wan): It might be nice to have a minimally invasive, human-readable
+// escaping scheme for invalid characters, rather than dropping them.
+std::string XmlUnitTestResultPrinter::EscapeXml(
+    const std::string& str, bool is_attribute) {
+  Message m;
+
+  for (size_t i = 0; i < str.size(); ++i) {
+    const char ch = str[i];
+    switch (ch) {
+      case '<':
+        m << "<";
+        break;
+      case '>':
+        m << ">";
+        break;
+      case '&':
+        m << "&";
+        break;
+      case '\'':
+        if (is_attribute)
+          m << "'";
+        else
+          m << '\'';
+        break;
+      case '"':
+        if (is_attribute)
+          m << """;
+        else
+          m << '"';
+        break;
+      default:
+        if (IsValidXmlCharacter(ch)) {
+          if (is_attribute && IsNormalizableWhitespace(ch))
+            m << "&#x" << String::FormatByte(static_cast(ch))
+              << ";";
+          else
+            m << ch;
+        }
+        break;
+    }
+  }
+
+  return m.GetString();
+}
+
+// Returns the given string with all characters invalid in XML removed.
+// Currently invalid characters are dropped from the string. An
+// alternative is to replace them with certain characters such as . or ?.
+std::string XmlUnitTestResultPrinter::RemoveInvalidXmlCharacters(
+    const std::string& str) {
+  std::string output;
+  output.reserve(str.size());
+  for (std::string::const_iterator it = str.begin(); it != str.end(); ++it)
+    if (IsValidXmlCharacter(*it))
+      output.push_back(*it);
+
+  return output;
+}
+
+// The following routines generate an XML representation of a UnitTest
+// object.
+//
+// This is how Google Test concepts map to the DTD:
+//
+//         <-- corresponds to a UnitTest object
+//     <-- corresponds to a TestCase object
+//          <-- corresponds to a TestInfo object
+//       ...
+//       ...
+//       ...
+//                                     <-- individual assertion failures
+//     
+//   
+// 
+
+// Formats the given time in milliseconds as seconds.
+std::string FormatTimeInMillisAsSeconds(TimeInMillis ms) {
+  ::std::stringstream ss;
+  ss << ms/1000.0;
+  return ss.str();
+}
+
+// Converts the given epoch time in milliseconds to a date string in the ISO
+// 8601 format, without the timezone information.
+std::string FormatEpochTimeInMillisAsIso8601(TimeInMillis ms) {
+  // Using non-reentrant version as localtime_r is not portable.
+  time_t seconds = static_cast(ms / 1000);
+#ifdef _MSC_VER
+# pragma warning(push)          // Saves the current warning state.
+# pragma warning(disable:4996)  // Temporarily disables warning 4996
+                                // (function or variable may be unsafe).
+  const struct tm* const time_struct = localtime(&seconds);  // NOLINT
+# pragma warning(pop)           // Restores the warning state again.
+#else
+  const struct tm* const time_struct = localtime(&seconds);  // NOLINT
+#endif
+  if (time_struct == NULL)
+    return "";  // Invalid ms value
+
+  // YYYY-MM-DDThh:mm:ss
+  return StreamableToString(time_struct->tm_year + 1900) + "-" +
+      String::FormatIntWidth2(time_struct->tm_mon + 1) + "-" +
+      String::FormatIntWidth2(time_struct->tm_mday) + "T" +
+      String::FormatIntWidth2(time_struct->tm_hour) + ":" +
+      String::FormatIntWidth2(time_struct->tm_min) + ":" +
+      String::FormatIntWidth2(time_struct->tm_sec);
+}
+
+// Streams an XML CDATA section, escaping invalid CDATA sequences as needed.
+void XmlUnitTestResultPrinter::OutputXmlCDataSection(::std::ostream* stream,
+                                                     const char* data) {
+  const char* segment = data;
+  *stream << "");
+    if (next_segment != NULL) {
+      stream->write(
+          segment, static_cast(next_segment - segment));
+      *stream << "]]>]]>");
+    } else {
+      *stream << segment;
+      break;
+    }
+  }
+  *stream << "]]>";
+}
+
+void XmlUnitTestResultPrinter::OutputXmlAttribute(
+    std::ostream* stream,
+    const std::string& element_name,
+    const std::string& name,
+    const std::string& value) {
+  const std::vector& allowed_names =
+      GetReservedAttributesForElement(element_name);
+
+  GTEST_CHECK_(std::find(allowed_names.begin(), allowed_names.end(), name) !=
+                   allowed_names.end())
+      << "Attribute " << name << " is not allowed for element <" << element_name
+      << ">.";
+
+  *stream << " " << name << "=\"" << EscapeXmlAttribute(value) << "\"";
+}
+
+// Prints an XML representation of a TestInfo object.
+// TODO(wan): There is also value in printing properties with the plain printer.
+void XmlUnitTestResultPrinter::OutputXmlTestInfo(::std::ostream* stream,
+                                                 const char* test_case_name,
+                                                 const TestInfo& test_info) {
+  const TestResult& result = *test_info.result();
+  const std::string kTestcase = "testcase";
+
+  *stream << "    \n";
+      }
+      const string location = internal::FormatCompilerIndependentFileLocation(
+          part.file_name(), part.line_number());
+      const string summary = location + "\n" + part.summary();
+      *stream << "      ";
+      const string detail = location + "\n" + part.message();
+      OutputXmlCDataSection(stream, RemoveInvalidXmlCharacters(detail).c_str());
+      *stream << "\n";
+    }
+  }
+
+  if (failures == 0)
+    *stream << " />\n";
+  else
+    *stream << "    \n";
+}
+
+// Prints an XML representation of a TestCase object
+void XmlUnitTestResultPrinter::PrintXmlTestCase(std::ostream* stream,
+                                                const TestCase& test_case) {
+  const std::string kTestsuite = "testsuite";
+  *stream << "  <" << kTestsuite;
+  OutputXmlAttribute(stream, kTestsuite, "name", test_case.name());
+  OutputXmlAttribute(stream, kTestsuite, "tests",
+                     StreamableToString(test_case.reportable_test_count()));
+  OutputXmlAttribute(stream, kTestsuite, "failures",
+                     StreamableToString(test_case.failed_test_count()));
+  OutputXmlAttribute(
+      stream, kTestsuite, "disabled",
+      StreamableToString(test_case.reportable_disabled_test_count()));
+  OutputXmlAttribute(stream, kTestsuite, "errors", "0");
+  OutputXmlAttribute(stream, kTestsuite, "time",
+                     FormatTimeInMillisAsSeconds(test_case.elapsed_time()));
+  *stream << TestPropertiesAsXmlAttributes(test_case.ad_hoc_test_result())
+          << ">\n";
+
+  for (int i = 0; i < test_case.total_test_count(); ++i) {
+    if (test_case.GetTestInfo(i)->is_reportable())
+      OutputXmlTestInfo(stream, test_case.name(), *test_case.GetTestInfo(i));
+  }
+  *stream << "  \n";
+}
+
+// Prints an XML summary of unit_test to output stream out.
+void XmlUnitTestResultPrinter::PrintXmlUnitTest(std::ostream* stream,
+                                                const UnitTest& unit_test) {
+  const std::string kTestsuites = "testsuites";
+
+  *stream << "\n";
+  *stream << "<" << kTestsuites;
+
+  OutputXmlAttribute(stream, kTestsuites, "tests",
+                     StreamableToString(unit_test.reportable_test_count()));
+  OutputXmlAttribute(stream, kTestsuites, "failures",
+                     StreamableToString(unit_test.failed_test_count()));
+  OutputXmlAttribute(
+      stream, kTestsuites, "disabled",
+      StreamableToString(unit_test.reportable_disabled_test_count()));
+  OutputXmlAttribute(stream, kTestsuites, "errors", "0");
+  OutputXmlAttribute(
+      stream, kTestsuites, "timestamp",
+      FormatEpochTimeInMillisAsIso8601(unit_test.start_timestamp()));
+  OutputXmlAttribute(stream, kTestsuites, "time",
+                     FormatTimeInMillisAsSeconds(unit_test.elapsed_time()));
+
+  if (GTEST_FLAG(shuffle)) {
+    OutputXmlAttribute(stream, kTestsuites, "random_seed",
+                       StreamableToString(unit_test.random_seed()));
+  }
+
+  *stream << TestPropertiesAsXmlAttributes(unit_test.ad_hoc_test_result());
+
+  OutputXmlAttribute(stream, kTestsuites, "name", "AllTests");
+  *stream << ">\n";
+
+  for (int i = 0; i < unit_test.total_test_case_count(); ++i) {
+    if (unit_test.GetTestCase(i)->reportable_test_count() > 0)
+      PrintXmlTestCase(stream, *unit_test.GetTestCase(i));
+  }
+  *stream << "\n";
+}
+
+// Produces a string representing the test properties in a result as space
+// delimited XML attributes based on the property key="value" pairs.
+std::string XmlUnitTestResultPrinter::TestPropertiesAsXmlAttributes(
+    const TestResult& result) {
+  Message attributes;
+  for (int i = 0; i < result.test_property_count(); ++i) {
+    const TestProperty& property = result.GetTestProperty(i);
+    attributes << " " << property.key() << "="
+        << "\"" << EscapeXmlAttribute(property.value()) << "\"";
+  }
+  return attributes.GetString();
+}
+
+// End XmlUnitTestResultPrinter
+
+#if GTEST_CAN_STREAM_RESULTS_
+
+// Checks if str contains '=', '&', '%' or '\n' characters. If yes,
+// replaces them by "%xx" where xx is their hexadecimal value. For
+// example, replaces "=" with "%3D".  This algorithm is O(strlen(str))
+// in both time and space -- important as the input str may contain an
+// arbitrarily long test failure message and stack trace.
+string StreamingListener::UrlEncode(const char* str) {
+  string result;
+  result.reserve(strlen(str) + 1);
+  for (char ch = *str; ch != '\0'; ch = *++str) {
+    switch (ch) {
+      case '%':
+      case '=':
+      case '&':
+      case '\n':
+        result.append("%" + String::FormatByte(static_cast(ch)));
+        break;
+      default:
+        result.push_back(ch);
+        break;
+    }
+  }
+  return result;
+}
+
+void StreamingListener::SocketWriter::MakeConnection() {
+  GTEST_CHECK_(sockfd_ == -1)
+      << "MakeConnection() can't be called when there is already a connection.";
+
+  addrinfo hints;
+  memset(&hints, 0, sizeof(hints));
+  hints.ai_family = AF_UNSPEC;    // To allow both IPv4 and IPv6 addresses.
+  hints.ai_socktype = SOCK_STREAM;
+  addrinfo* servinfo = NULL;
+
+  // Use the getaddrinfo() to get a linked list of IP addresses for
+  // the given host name.
+  const int error_num = getaddrinfo(
+      host_name_.c_str(), port_num_.c_str(), &hints, &servinfo);
+  if (error_num != 0) {
+    GTEST_LOG_(WARNING) << "stream_result_to: getaddrinfo() failed: "
+                        << gai_strerror(error_num);
+  }
+
+  // Loop through all the results and connect to the first we can.
+  for (addrinfo* cur_addr = servinfo; sockfd_ == -1 && cur_addr != NULL;
+       cur_addr = cur_addr->ai_next) {
+    sockfd_ = socket(
+        cur_addr->ai_family, cur_addr->ai_socktype, cur_addr->ai_protocol);
+    if (sockfd_ != -1) {
+      // Connect the client socket to the server socket.
+      if (connect(sockfd_, cur_addr->ai_addr, cur_addr->ai_addrlen) == -1) {
+        close(sockfd_);
+        sockfd_ = -1;
+      }
+    }
+  }
+
+  freeaddrinfo(servinfo);  // all done with this structure
+
+  if (sockfd_ == -1) {
+    GTEST_LOG_(WARNING) << "stream_result_to: failed to connect to "
+                        << host_name_ << ":" << port_num_;
+  }
+}
+
+// End of class Streaming Listener
+#endif  // GTEST_CAN_STREAM_RESULTS__
+
+// Class ScopedTrace
+
+// Pushes the given source file location and message onto a per-thread
+// trace stack maintained by Google Test.
+ScopedTrace::ScopedTrace(const char* file, int line, const Message& message)
+    GTEST_LOCK_EXCLUDED_(&UnitTest::mutex_) {
+  TraceInfo trace;
+  trace.file = file;
+  trace.line = line;
+  trace.message = message.GetString();
+
+  UnitTest::GetInstance()->PushGTestTrace(trace);
+}
+
+// Pops the info pushed by the c'tor.
+ScopedTrace::~ScopedTrace()
+    GTEST_LOCK_EXCLUDED_(&UnitTest::mutex_) {
+  UnitTest::GetInstance()->PopGTestTrace();
+}
+
+
+// class OsStackTraceGetter
+
+// Returns the current OS stack trace as an std::string.  Parameters:
+//
+//   max_depth  - the maximum number of stack frames to be included
+//                in the trace.
+//   skip_count - the number of top frames to be skipped; doesn't count
+//                against max_depth.
+//
+string OsStackTraceGetter::CurrentStackTrace(int /* max_depth */,
+                                             int /* skip_count */)
+    GTEST_LOCK_EXCLUDED_(mutex_) {
+  return "";
+}
+
+void OsStackTraceGetter::UponLeavingGTest()
+    GTEST_LOCK_EXCLUDED_(mutex_) {
+}
+
+const char* const
+OsStackTraceGetter::kElidedFramesMarker =
+    "... " GTEST_NAME_ " internal frames ...";
+
+// A helper class that creates the premature-exit file in its
+// constructor and deletes the file in its destructor.
+class ScopedPrematureExitFile {
+ public:
+  explicit ScopedPrematureExitFile(const char* premature_exit_filepath)
+      : premature_exit_filepath_(premature_exit_filepath) {
+    // If a path to the premature-exit file is specified...
+    if (premature_exit_filepath != NULL && *premature_exit_filepath != '\0') {
+      // create the file with a single "0" character in it.  I/O
+      // errors are ignored as there's nothing better we can do and we
+      // don't want to fail the test because of this.
+      FILE* pfile = posix::FOpen(premature_exit_filepath, "w");
+      fwrite("0", 1, 1, pfile);
+      fclose(pfile);
+    }
+  }
+
+  ~ScopedPrematureExitFile() {
+    if (premature_exit_filepath_ != NULL && *premature_exit_filepath_ != '\0') {
+      remove(premature_exit_filepath_);
+    }
+  }
+
+ private:
+  const char* const premature_exit_filepath_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ScopedPrematureExitFile);
+};
+
+}  // namespace internal
+
+// class TestEventListeners
+
+TestEventListeners::TestEventListeners()
+    : repeater_(new internal::TestEventRepeater()),
+      default_result_printer_(NULL),
+      default_xml_generator_(NULL) {
+}
+
+TestEventListeners::~TestEventListeners() { delete repeater_; }
+
+// Returns the standard listener responsible for the default console
+// output.  Can be removed from the listeners list to shut down default
+// console output.  Note that removing this object from the listener list
+// with Release transfers its ownership to the user.
+void TestEventListeners::Append(TestEventListener* listener) {
+  repeater_->Append(listener);
+}
+
+// Removes the given event listener from the list and returns it.  It then
+// becomes the caller's responsibility to delete the listener. Returns
+// NULL if the listener is not found in the list.
+TestEventListener* TestEventListeners::Release(TestEventListener* listener) {
+  if (listener == default_result_printer_)
+    default_result_printer_ = NULL;
+  else if (listener == default_xml_generator_)
+    default_xml_generator_ = NULL;
+  return repeater_->Release(listener);
+}
+
+// Returns repeater that broadcasts the TestEventListener events to all
+// subscribers.
+TestEventListener* TestEventListeners::repeater() { return repeater_; }
+
+// Sets the default_result_printer attribute to the provided listener.
+// The listener is also added to the listener list and previous
+// default_result_printer is removed from it and deleted. The listener can
+// also be NULL in which case it will not be added to the list. Does
+// nothing if the previous and the current listener objects are the same.
+void TestEventListeners::SetDefaultResultPrinter(TestEventListener* listener) {
+  if (default_result_printer_ != listener) {
+    // It is an error to pass this method a listener that is already in the
+    // list.
+    delete Release(default_result_printer_);
+    default_result_printer_ = listener;
+    if (listener != NULL)
+      Append(listener);
+  }
+}
+
+// Sets the default_xml_generator attribute to the provided listener.  The
+// listener is also added to the listener list and previous
+// default_xml_generator is removed from it and deleted. The listener can
+// also be NULL in which case it will not be added to the list. Does
+// nothing if the previous and the current listener objects are the same.
+void TestEventListeners::SetDefaultXmlGenerator(TestEventListener* listener) {
+  if (default_xml_generator_ != listener) {
+    // It is an error to pass this method a listener that is already in the
+    // list.
+    delete Release(default_xml_generator_);
+    default_xml_generator_ = listener;
+    if (listener != NULL)
+      Append(listener);
+  }
+}
+
+// Controls whether events will be forwarded by the repeater to the
+// listeners in the list.
+bool TestEventListeners::EventForwardingEnabled() const {
+  return repeater_->forwarding_enabled();
+}
+
+void TestEventListeners::SuppressEventForwarding() {
+  repeater_->set_forwarding_enabled(false);
+}
+
+// class UnitTest
+
+// Gets the singleton UnitTest object.  The first time this method is
+// called, a UnitTest object is constructed and returned.  Consecutive
+// calls will return the same object.
+//
+// We don't protect this under mutex_ as a user is not supposed to
+// call this before main() starts, from which point on the return
+// value will never change.
+UnitTest* UnitTest::GetInstance() {
+  // When compiled with MSVC 7.1 in optimized mode, destroying the
+  // UnitTest object upon exiting the program messes up the exit code,
+  // causing successful tests to appear failed.  We have to use a
+  // different implementation in this case to bypass the compiler bug.
+  // This implementation makes the compiler happy, at the cost of
+  // leaking the UnitTest object.
+
+  // CodeGear C++Builder insists on a public destructor for the
+  // default implementation.  Use this implementation to keep good OO
+  // design with private destructor.
+
+#if (_MSC_VER == 1310 && !defined(_DEBUG)) || defined(__BORLANDC__)
+  static UnitTest* const instance = new UnitTest;
+  return instance;
+#else
+  static UnitTest instance;
+  return &instance;
+#endif  // (_MSC_VER == 1310 && !defined(_DEBUG)) || defined(__BORLANDC__)
+}
+
+// Gets the number of successful test cases.
+int UnitTest::successful_test_case_count() const {
+  return impl()->successful_test_case_count();
+}
+
+// Gets the number of failed test cases.
+int UnitTest::failed_test_case_count() const {
+  return impl()->failed_test_case_count();
+}
+
+// Gets the number of all test cases.
+int UnitTest::total_test_case_count() const {
+  return impl()->total_test_case_count();
+}
+
+// Gets the number of all test cases that contain at least one test
+// that should run.
+int UnitTest::test_case_to_run_count() const {
+  return impl()->test_case_to_run_count();
+}
+
+// Gets the number of successful tests.
+int UnitTest::successful_test_count() const {
+  return impl()->successful_test_count();
+}
+
+// Gets the number of failed tests.
+int UnitTest::failed_test_count() const { return impl()->failed_test_count(); }
+
+// Gets the number of disabled tests that will be reported in the XML report.
+int UnitTest::reportable_disabled_test_count() const {
+  return impl()->reportable_disabled_test_count();
+}
+
+// Gets the number of disabled tests.
+int UnitTest::disabled_test_count() const {
+  return impl()->disabled_test_count();
+}
+
+// Gets the number of tests to be printed in the XML report.
+int UnitTest::reportable_test_count() const {
+  return impl()->reportable_test_count();
+}
+
+// Gets the number of all tests.
+int UnitTest::total_test_count() const { return impl()->total_test_count(); }
+
+// Gets the number of tests that should run.
+int UnitTest::test_to_run_count() const { return impl()->test_to_run_count(); }
+
+// Gets the time of the test program start, in ms from the start of the
+// UNIX epoch.
+internal::TimeInMillis UnitTest::start_timestamp() const {
+    return impl()->start_timestamp();
+}
+
+// Gets the elapsed time, in milliseconds.
+internal::TimeInMillis UnitTest::elapsed_time() const {
+  return impl()->elapsed_time();
+}
+
+// Returns true iff the unit test passed (i.e. all test cases passed).
+bool UnitTest::Passed() const { return impl()->Passed(); }
+
+// Returns true iff the unit test failed (i.e. some test case failed
+// or something outside of all tests failed).
+bool UnitTest::Failed() const { return impl()->Failed(); }
+
+// Gets the i-th test case among all the test cases. i can range from 0 to
+// total_test_case_count() - 1. If i is not in that range, returns NULL.
+const TestCase* UnitTest::GetTestCase(int i) const {
+  return impl()->GetTestCase(i);
+}
+
+// Returns the TestResult containing information on test failures and
+// properties logged outside of individual test cases.
+const TestResult& UnitTest::ad_hoc_test_result() const {
+  return *impl()->ad_hoc_test_result();
+}
+
+// Gets the i-th test case among all the test cases. i can range from 0 to
+// total_test_case_count() - 1. If i is not in that range, returns NULL.
+TestCase* UnitTest::GetMutableTestCase(int i) {
+  return impl()->GetMutableTestCase(i);
+}
+
+// Returns the list of event listeners that can be used to track events
+// inside Google Test.
+TestEventListeners& UnitTest::listeners() {
+  return *impl()->listeners();
+}
+
+// Registers and returns a global test environment.  When a test
+// program is run, all global test environments will be set-up in the
+// order they were registered.  After all tests in the program have
+// finished, all global test environments will be torn-down in the
+// *reverse* order they were registered.
+//
+// The UnitTest object takes ownership of the given environment.
+//
+// We don't protect this under mutex_, as we only support calling it
+// from the main thread.
+Environment* UnitTest::AddEnvironment(Environment* env) {
+  if (env == NULL) {
+    return NULL;
+  }
+
+  impl_->environments().push_back(env);
+  return env;
+}
+
+// Adds a TestPartResult to the current TestResult object.  All Google Test
+// assertion macros (e.g. ASSERT_TRUE, EXPECT_EQ, etc) eventually call
+// this to report their results.  The user code should use the
+// assertion macros instead of calling this directly.
+void UnitTest::AddTestPartResult(
+    TestPartResult::Type result_type,
+    const char* file_name,
+    int line_number,
+    const std::string& message,
+    const std::string& os_stack_trace) GTEST_LOCK_EXCLUDED_(mutex_) {
+  Message msg;
+  msg << message;
+
+  internal::MutexLock lock(&mutex_);
+  if (impl_->gtest_trace_stack().size() > 0) {
+    msg << "\n" << GTEST_NAME_ << " trace:";
+
+    for (int i = static_cast(impl_->gtest_trace_stack().size());
+         i > 0; --i) {
+      const internal::TraceInfo& trace = impl_->gtest_trace_stack()[i - 1];
+      msg << "\n" << internal::FormatFileLocation(trace.file, trace.line)
+          << " " << trace.message;
+    }
+  }
+
+  if (os_stack_trace.c_str() != NULL && !os_stack_trace.empty()) {
+    msg << internal::kStackTraceMarker << os_stack_trace;
+  }
+
+  const TestPartResult result =
+    TestPartResult(result_type, file_name, line_number,
+                   msg.GetString().c_str());
+  impl_->GetTestPartResultReporterForCurrentThread()->
+      ReportTestPartResult(result);
+
+  if (result_type != TestPartResult::kSuccess) {
+    // gtest_break_on_failure takes precedence over
+    // gtest_throw_on_failure.  This allows a user to set the latter
+    // in the code (perhaps in order to use Google Test assertions
+    // with another testing framework) and specify the former on the
+    // command line for debugging.
+    if (GTEST_FLAG(break_on_failure)) {
+#if GTEST_OS_WINDOWS
+      // Using DebugBreak on Windows allows gtest to still break into a debugger
+      // when a failure happens and both the --gtest_break_on_failure and
+      // the --gtest_catch_exceptions flags are specified.
+      DebugBreak();
+#else
+      // Dereference NULL through a volatile pointer to prevent the compiler
+      // from removing. We use this rather than abort() or __builtin_trap() for
+      // portability: Symbian doesn't implement abort() well, and some debuggers
+      // don't correctly trap abort().
+      *static_cast(NULL) = 1;
+#endif  // GTEST_OS_WINDOWS
+    } else if (GTEST_FLAG(throw_on_failure)) {
+#if GTEST_HAS_EXCEPTIONS
+      throw internal::GoogleTestFailureException(result);
+#else
+      // We cannot call abort() as it generates a pop-up in debug mode
+      // that cannot be suppressed in VC 7.1 or below.
+      exit(1);
+#endif
+    }
+  }
+}
+
+// Adds a TestProperty to the current TestResult object when invoked from
+// inside a test, to current TestCase's ad_hoc_test_result_ when invoked
+// from SetUpTestCase or TearDownTestCase, or to the global property set
+// when invoked elsewhere.  If the result already contains a property with
+// the same key, the value will be updated.
+void UnitTest::RecordProperty(const std::string& key,
+                              const std::string& value) {
+  impl_->RecordProperty(TestProperty(key, value));
+}
+
+// Runs all tests in this UnitTest object and prints the result.
+// Returns 0 if successful, or 1 otherwise.
+//
+// We don't protect this under mutex_, as we only support calling it
+// from the main thread.
+int UnitTest::Run() {
+  const bool in_death_test_child_process =
+      internal::GTEST_FLAG(internal_run_death_test).length() > 0;
+
+  // Google Test implements this protocol for catching that a test
+  // program exits before returning control to Google Test:
+  //
+  //   1. Upon start, Google Test creates a file whose absolute path
+  //      is specified by the environment variable
+  //      TEST_PREMATURE_EXIT_FILE.
+  //   2. When Google Test has finished its work, it deletes the file.
+  //
+  // This allows a test runner to set TEST_PREMATURE_EXIT_FILE before
+  // running a Google-Test-based test program and check the existence
+  // of the file at the end of the test execution to see if it has
+  // exited prematurely.
+
+  // If we are in the child process of a death test, don't
+  // create/delete the premature exit file, as doing so is unnecessary
+  // and will confuse the parent process.  Otherwise, create/delete
+  // the file upon entering/leaving this function.  If the program
+  // somehow exits before this function has a chance to return, the
+  // premature-exit file will be left undeleted, causing a test runner
+  // that understands the premature-exit-file protocol to report the
+  // test as having failed.
+  const internal::ScopedPrematureExitFile premature_exit_file(
+      in_death_test_child_process ?
+      NULL : internal::posix::GetEnv("TEST_PREMATURE_EXIT_FILE"));
+
+  // Captures the value of GTEST_FLAG(catch_exceptions).  This value will be
+  // used for the duration of the program.
+  impl()->set_catch_exceptions(GTEST_FLAG(catch_exceptions));
+
+#if GTEST_HAS_SEH
+  // Either the user wants Google Test to catch exceptions thrown by the
+  // tests or this is executing in the context of death test child
+  // process. In either case the user does not want to see pop-up dialogs
+  // about crashes - they are expected.
+  if (impl()->catch_exceptions() || in_death_test_child_process) {
+# if !GTEST_OS_WINDOWS_MOBILE
+    // SetErrorMode doesn't exist on CE.
+    SetErrorMode(SEM_FAILCRITICALERRORS | SEM_NOALIGNMENTFAULTEXCEPT |
+                 SEM_NOGPFAULTERRORBOX | SEM_NOOPENFILEERRORBOX);
+# endif  // !GTEST_OS_WINDOWS_MOBILE
+
+# if (defined(_MSC_VER) || GTEST_OS_WINDOWS_MINGW) && !GTEST_OS_WINDOWS_MOBILE
+    // Death test children can be terminated with _abort().  On Windows,
+    // _abort() can show a dialog with a warning message.  This forces the
+    // abort message to go to stderr instead.
+    _set_error_mode(_OUT_TO_STDERR);
+# endif
+
+# if _MSC_VER >= 1400 && !GTEST_OS_WINDOWS_MOBILE
+    // In the debug version, Visual Studio pops up a separate dialog
+    // offering a choice to debug the aborted program. We need to suppress
+    // this dialog or it will pop up for every EXPECT/ASSERT_DEATH statement
+    // executed. Google Test will notify the user of any unexpected
+    // failure via stderr.
+    //
+    // VC++ doesn't define _set_abort_behavior() prior to the version 8.0.
+    // Users of prior VC versions shall suffer the agony and pain of
+    // clicking through the countless debug dialogs.
+    // TODO(vladl@google.com): find a way to suppress the abort dialog() in the
+    // debug mode when compiled with VC 7.1 or lower.
+    if (!GTEST_FLAG(break_on_failure))
+      _set_abort_behavior(
+          0x0,                                    // Clear the following flags:
+          _WRITE_ABORT_MSG | _CALL_REPORTFAULT);  // pop-up window, core dump.
+# endif
+  }
+#endif  // GTEST_HAS_SEH
+
+  return internal::HandleExceptionsInMethodIfSupported(
+      impl(),
+      &internal::UnitTestImpl::RunAllTests,
+      "auxiliary test code (environments or event listeners)") ? 0 : 1;
+}
+
+// Returns the working directory when the first TEST() or TEST_F() was
+// executed.
+const char* UnitTest::original_working_dir() const {
+  return impl_->original_working_dir_.c_str();
+}
+
+// Returns the TestCase object for the test that's currently running,
+// or NULL if no test is running.
+const TestCase* UnitTest::current_test_case() const
+    GTEST_LOCK_EXCLUDED_(mutex_) {
+  internal::MutexLock lock(&mutex_);
+  return impl_->current_test_case();
+}
+
+// Returns the TestInfo object for the test that's currently running,
+// or NULL if no test is running.
+const TestInfo* UnitTest::current_test_info() const
+    GTEST_LOCK_EXCLUDED_(mutex_) {
+  internal::MutexLock lock(&mutex_);
+  return impl_->current_test_info();
+}
+
+// Returns the random seed used at the start of the current test run.
+int UnitTest::random_seed() const { return impl_->random_seed(); }
+
+#if GTEST_HAS_PARAM_TEST
+// Returns ParameterizedTestCaseRegistry object used to keep track of
+// value-parameterized tests and instantiate and register them.
+internal::ParameterizedTestCaseRegistry&
+    UnitTest::parameterized_test_registry()
+        GTEST_LOCK_EXCLUDED_(mutex_) {
+  return impl_->parameterized_test_registry();
+}
+#endif  // GTEST_HAS_PARAM_TEST
+
+// Creates an empty UnitTest.
+UnitTest::UnitTest() {
+  impl_ = new internal::UnitTestImpl(this);
+}
+
+// Destructor of UnitTest.
+UnitTest::~UnitTest() {
+  delete impl_;
+}
+
+// Pushes a trace defined by SCOPED_TRACE() on to the per-thread
+// Google Test trace stack.
+void UnitTest::PushGTestTrace(const internal::TraceInfo& trace)
+    GTEST_LOCK_EXCLUDED_(mutex_) {
+  internal::MutexLock lock(&mutex_);
+  impl_->gtest_trace_stack().push_back(trace);
+}
+
+// Pops a trace from the per-thread Google Test trace stack.
+void UnitTest::PopGTestTrace()
+    GTEST_LOCK_EXCLUDED_(mutex_) {
+  internal::MutexLock lock(&mutex_);
+  impl_->gtest_trace_stack().pop_back();
+}
+
+namespace internal {
+
+UnitTestImpl::UnitTestImpl(UnitTest* parent)
+    : parent_(parent),
+#ifdef _MSC_VER
+# pragma warning(push)                    // Saves the current warning state.
+# pragma warning(disable:4355)            // Temporarily disables warning 4355
+                                         // (using this in initializer).
+      default_global_test_part_result_reporter_(this),
+      default_per_thread_test_part_result_reporter_(this),
+# pragma warning(pop)                     // Restores the warning state again.
+#else
+      default_global_test_part_result_reporter_(this),
+      default_per_thread_test_part_result_reporter_(this),
+#endif  // _MSC_VER
+      global_test_part_result_repoter_(
+          &default_global_test_part_result_reporter_),
+      per_thread_test_part_result_reporter_(
+          &default_per_thread_test_part_result_reporter_),
+#if GTEST_HAS_PARAM_TEST
+      parameterized_test_registry_(),
+      parameterized_tests_registered_(false),
+#endif  // GTEST_HAS_PARAM_TEST
+      last_death_test_case_(-1),
+      current_test_case_(NULL),
+      current_test_info_(NULL),
+      ad_hoc_test_result_(),
+      os_stack_trace_getter_(NULL),
+      post_flag_parse_init_performed_(false),
+      random_seed_(0),  // Will be overridden by the flag before first use.
+      random_(0),  // Will be reseeded before first use.
+      start_timestamp_(0),
+      elapsed_time_(0),
+#if GTEST_HAS_DEATH_TEST
+      death_test_factory_(new DefaultDeathTestFactory),
+#endif
+      // Will be overridden by the flag before first use.
+      catch_exceptions_(false) {
+  listeners()->SetDefaultResultPrinter(new PrettyUnitTestResultPrinter);
+}
+
+UnitTestImpl::~UnitTestImpl() {
+  // Deletes every TestCase.
+  ForEach(test_cases_, internal::Delete);
+
+  // Deletes every Environment.
+  ForEach(environments_, internal::Delete);
+
+  delete os_stack_trace_getter_;
+}
+
+// Adds a TestProperty to the current TestResult object when invoked in a
+// context of a test, to current test case's ad_hoc_test_result when invoke
+// from SetUpTestCase/TearDownTestCase, or to the global property set
+// otherwise.  If the result already contains a property with the same key,
+// the value will be updated.
+void UnitTestImpl::RecordProperty(const TestProperty& test_property) {
+  std::string xml_element;
+  TestResult* test_result;  // TestResult appropriate for property recording.
+
+  if (current_test_info_ != NULL) {
+    xml_element = "testcase";
+    test_result = &(current_test_info_->result_);
+  } else if (current_test_case_ != NULL) {
+    xml_element = "testsuite";
+    test_result = &(current_test_case_->ad_hoc_test_result_);
+  } else {
+    xml_element = "testsuites";
+    test_result = &ad_hoc_test_result_;
+  }
+  test_result->RecordProperty(xml_element, test_property);
+}
+
+#if GTEST_HAS_DEATH_TEST
+// Disables event forwarding if the control is currently in a death test
+// subprocess. Must not be called before InitGoogleTest.
+void UnitTestImpl::SuppressTestEventsIfInSubprocess() {
+  if (internal_run_death_test_flag_.get() != NULL)
+    listeners()->SuppressEventForwarding();
+}
+#endif  // GTEST_HAS_DEATH_TEST
+
+// Initializes event listeners performing XML output as specified by
+// UnitTestOptions. Must not be called before InitGoogleTest.
+void UnitTestImpl::ConfigureXmlOutput() {
+  const std::string& output_format = UnitTestOptions::GetOutputFormat();
+  if (output_format == "xml") {
+    listeners()->SetDefaultXmlGenerator(new XmlUnitTestResultPrinter(
+        UnitTestOptions::GetAbsolutePathToOutputFile().c_str()));
+  } else if (output_format != "") {
+    printf("WARNING: unrecognized output format \"%s\" ignored.\n",
+           output_format.c_str());
+    fflush(stdout);
+  }
+}
+
+#if GTEST_CAN_STREAM_RESULTS_
+// Initializes event listeners for streaming test results in string form.
+// Must not be called before InitGoogleTest.
+void UnitTestImpl::ConfigureStreamingOutput() {
+  const std::string& target = GTEST_FLAG(stream_result_to);
+  if (!target.empty()) {
+    const size_t pos = target.find(':');
+    if (pos != std::string::npos) {
+      listeners()->Append(new StreamingListener(target.substr(0, pos),
+                                                target.substr(pos+1)));
+    } else {
+      printf("WARNING: unrecognized streaming target \"%s\" ignored.\n",
+             target.c_str());
+      fflush(stdout);
+    }
+  }
+}
+#endif  // GTEST_CAN_STREAM_RESULTS_
+
+// Performs initialization dependent upon flag values obtained in
+// ParseGoogleTestFlagsOnly.  Is called from InitGoogleTest after the call to
+// ParseGoogleTestFlagsOnly.  In case a user neglects to call InitGoogleTest
+// this function is also called from RunAllTests.  Since this function can be
+// called more than once, it has to be idempotent.
+void UnitTestImpl::PostFlagParsingInit() {
+  // Ensures that this function does not execute more than once.
+  if (!post_flag_parse_init_performed_) {
+    post_flag_parse_init_performed_ = true;
+
+#if GTEST_HAS_DEATH_TEST
+    InitDeathTestSubprocessControlInfo();
+    SuppressTestEventsIfInSubprocess();
+#endif  // GTEST_HAS_DEATH_TEST
+
+    // Registers parameterized tests. This makes parameterized tests
+    // available to the UnitTest reflection API without running
+    // RUN_ALL_TESTS.
+    RegisterParameterizedTests();
+
+    // Configures listeners for XML output. This makes it possible for users
+    // to shut down the default XML output before invoking RUN_ALL_TESTS.
+    ConfigureXmlOutput();
+
+#if GTEST_CAN_STREAM_RESULTS_
+    // Configures listeners for streaming test results to the specified server.
+    ConfigureStreamingOutput();
+#endif  // GTEST_CAN_STREAM_RESULTS_
+  }
+}
+
+// A predicate that checks the name of a TestCase against a known
+// value.
+//
+// This is used for implementation of the UnitTest class only.  We put
+// it in the anonymous namespace to prevent polluting the outer
+// namespace.
+//
+// TestCaseNameIs is copyable.
+class TestCaseNameIs {
+ public:
+  // Constructor.
+  explicit TestCaseNameIs(const std::string& name)
+      : name_(name) {}
+
+  // Returns true iff the name of test_case matches name_.
+  bool operator()(const TestCase* test_case) const {
+    return test_case != NULL && strcmp(test_case->name(), name_.c_str()) == 0;
+  }
+
+ private:
+  std::string name_;
+};
+
+// Finds and returns a TestCase with the given name.  If one doesn't
+// exist, creates one and returns it.  It's the CALLER'S
+// RESPONSIBILITY to ensure that this function is only called WHEN THE
+// TESTS ARE NOT SHUFFLED.
+//
+// Arguments:
+//
+//   test_case_name: name of the test case
+//   type_param:     the name of the test case's type parameter, or NULL if
+//                   this is not a typed or a type-parameterized test case.
+//   set_up_tc:      pointer to the function that sets up the test case
+//   tear_down_tc:   pointer to the function that tears down the test case
+TestCase* UnitTestImpl::GetTestCase(const char* test_case_name,
+                                    const char* type_param,
+                                    Test::SetUpTestCaseFunc set_up_tc,
+                                    Test::TearDownTestCaseFunc tear_down_tc) {
+  // Can we find a TestCase with the given name?
+  const std::vector::const_iterator test_case =
+      std::find_if(test_cases_.begin(), test_cases_.end(),
+                   TestCaseNameIs(test_case_name));
+
+  if (test_case != test_cases_.end())
+    return *test_case;
+
+  // No.  Let's create one.
+  TestCase* const new_test_case =
+      new TestCase(test_case_name, type_param, set_up_tc, tear_down_tc);
+
+  // Is this a death test case?
+  if (internal::UnitTestOptions::MatchesFilter(test_case_name,
+                                               kDeathTestCaseFilter)) {
+    // Yes.  Inserts the test case after the last death test case
+    // defined so far.  This only works when the test cases haven't
+    // been shuffled.  Otherwise we may end up running a death test
+    // after a non-death test.
+    ++last_death_test_case_;
+    test_cases_.insert(test_cases_.begin() + last_death_test_case_,
+                       new_test_case);
+  } else {
+    // No.  Appends to the end of the list.
+    test_cases_.push_back(new_test_case);
+  }
+
+  test_case_indices_.push_back(static_cast(test_case_indices_.size()));
+  return new_test_case;
+}
+
+// Helpers for setting up / tearing down the given environment.  They
+// are for use in the ForEach() function.
+static void SetUpEnvironment(Environment* env) { env->SetUp(); }
+static void TearDownEnvironment(Environment* env) { env->TearDown(); }
+
+// Runs all tests in this UnitTest object, prints the result, and
+// returns true if all tests are successful.  If any exception is
+// thrown during a test, the test is considered to be failed, but the
+// rest of the tests will still be run.
+//
+// When parameterized tests are enabled, it expands and registers
+// parameterized tests first in RegisterParameterizedTests().
+// All other functions called from RunAllTests() may safely assume that
+// parameterized tests are ready to be counted and run.
+bool UnitTestImpl::RunAllTests() {
+  // Makes sure InitGoogleTest() was called.
+  if (!GTestIsInitialized()) {
+    printf("%s",
+           "\nThis test program did NOT call ::testing::InitGoogleTest "
+           "before calling RUN_ALL_TESTS().  Please fix it.\n");
+    return false;
+  }
+
+  // Do not run any test if the --help flag was specified.
+  if (g_help_flag)
+    return true;
+
+  // Repeats the call to the post-flag parsing initialization in case the
+  // user didn't call InitGoogleTest.
+  PostFlagParsingInit();
+
+  // Even if sharding is not on, test runners may want to use the
+  // GTEST_SHARD_STATUS_FILE to query whether the test supports the sharding
+  // protocol.
+  internal::WriteToShardStatusFileIfNeeded();
+
+  // True iff we are in a subprocess for running a thread-safe-style
+  // death test.
+  bool in_subprocess_for_death_test = false;
+
+#if GTEST_HAS_DEATH_TEST
+  in_subprocess_for_death_test = (internal_run_death_test_flag_.get() != NULL);
+#endif  // GTEST_HAS_DEATH_TEST
+
+  const bool should_shard = ShouldShard(kTestTotalShards, kTestShardIndex,
+                                        in_subprocess_for_death_test);
+
+  // Compares the full test names with the filter to decide which
+  // tests to run.
+  const bool has_tests_to_run = FilterTests(should_shard
+                                              ? HONOR_SHARDING_PROTOCOL
+                                              : IGNORE_SHARDING_PROTOCOL) > 0;
+
+  // Lists the tests and exits if the --gtest_list_tests flag was specified.
+  if (GTEST_FLAG(list_tests)) {
+    // This must be called *after* FilterTests() has been called.
+    ListTestsMatchingFilter();
+    return true;
+  }
+
+  random_seed_ = GTEST_FLAG(shuffle) ?
+      GetRandomSeedFromFlag(GTEST_FLAG(random_seed)) : 0;
+
+  // True iff at least one test has failed.
+  bool failed = false;
+
+  TestEventListener* repeater = listeners()->repeater();
+
+  start_timestamp_ = GetTimeInMillis();
+  repeater->OnTestProgramStart(*parent_);
+
+  // How many times to repeat the tests?  We don't want to repeat them
+  // when we are inside the subprocess of a death test.
+  const int repeat = in_subprocess_for_death_test ? 1 : GTEST_FLAG(repeat);
+  // Repeats forever if the repeat count is negative.
+  const bool forever = repeat < 0;
+  for (int i = 0; forever || i != repeat; i++) {
+    // We want to preserve failures generated by ad-hoc test
+    // assertions executed before RUN_ALL_TESTS().
+    ClearNonAdHocTestResult();
+
+    const TimeInMillis start = GetTimeInMillis();
+
+    // Shuffles test cases and tests if requested.
+    if (has_tests_to_run && GTEST_FLAG(shuffle)) {
+      random()->Reseed(random_seed_);
+      // This should be done before calling OnTestIterationStart(),
+      // such that a test event listener can see the actual test order
+      // in the event.
+      ShuffleTests();
+    }
+
+    // Tells the unit test event listeners that the tests are about to start.
+    repeater->OnTestIterationStart(*parent_, i);
+
+    // Runs each test case if there is at least one test to run.
+    if (has_tests_to_run) {
+      // Sets up all environments beforehand.
+      repeater->OnEnvironmentsSetUpStart(*parent_);
+      ForEach(environments_, SetUpEnvironment);
+      repeater->OnEnvironmentsSetUpEnd(*parent_);
+
+      // Runs the tests only if there was no fatal failure during global
+      // set-up.
+      if (!Test::HasFatalFailure()) {
+        for (int test_index = 0; test_index < total_test_case_count();
+             test_index++) {
+          GetMutableTestCase(test_index)->Run();
+        }
+      }
+
+      // Tears down all environments in reverse order afterwards.
+      repeater->OnEnvironmentsTearDownStart(*parent_);
+      std::for_each(environments_.rbegin(), environments_.rend(),
+                    TearDownEnvironment);
+      repeater->OnEnvironmentsTearDownEnd(*parent_);
+    }
+
+    elapsed_time_ = GetTimeInMillis() - start;
+
+    // Tells the unit test event listener that the tests have just finished.
+    repeater->OnTestIterationEnd(*parent_, i);
+
+    // Gets the result and clears it.
+    if (!Passed()) {
+      failed = true;
+    }
+
+    // Restores the original test order after the iteration.  This
+    // allows the user to quickly repro a failure that happens in the
+    // N-th iteration without repeating the first (N - 1) iterations.
+    // This is not enclosed in "if (GTEST_FLAG(shuffle)) { ... }", in
+    // case the user somehow changes the value of the flag somewhere
+    // (it's always safe to unshuffle the tests).
+    UnshuffleTests();
+
+    if (GTEST_FLAG(shuffle)) {
+      // Picks a new random seed for each iteration.
+      random_seed_ = GetNextRandomSeed(random_seed_);
+    }
+  }
+
+  repeater->OnTestProgramEnd(*parent_);
+
+  return !failed;
+}
+
+// Reads the GTEST_SHARD_STATUS_FILE environment variable, and creates the file
+// if the variable is present. If a file already exists at this location, this
+// function will write over it. If the variable is present, but the file cannot
+// be created, prints an error and exits.
+void WriteToShardStatusFileIfNeeded() {
+  const char* const test_shard_file = posix::GetEnv(kTestShardStatusFile);
+  if (test_shard_file != NULL) {
+    FILE* const file = posix::FOpen(test_shard_file, "w");
+    if (file == NULL) {
+      ColoredPrintf(COLOR_RED,
+                    "Could not write to the test shard status file \"%s\" "
+                    "specified by the %s environment variable.\n",
+                    test_shard_file, kTestShardStatusFile);
+      fflush(stdout);
+      exit(EXIT_FAILURE);
+    }
+    fclose(file);
+  }
+}
+
+// Checks whether sharding is enabled by examining the relevant
+// environment variable values. If the variables are present,
+// but inconsistent (i.e., shard_index >= total_shards), prints
+// an error and exits. If in_subprocess_for_death_test, sharding is
+// disabled because it must only be applied to the original test
+// process. Otherwise, we could filter out death tests we intended to execute.
+bool ShouldShard(const char* total_shards_env,
+                 const char* shard_index_env,
+                 bool in_subprocess_for_death_test) {
+  if (in_subprocess_for_death_test) {
+    return false;
+  }
+
+  const Int32 total_shards = Int32FromEnvOrDie(total_shards_env, -1);
+  const Int32 shard_index = Int32FromEnvOrDie(shard_index_env, -1);
+
+  if (total_shards == -1 && shard_index == -1) {
+    return false;
+  } else if (total_shards == -1 && shard_index != -1) {
+    const Message msg = Message()
+      << "Invalid environment variables: you have "
+      << kTestShardIndex << " = " << shard_index
+      << ", but have left " << kTestTotalShards << " unset.\n";
+    ColoredPrintf(COLOR_RED, msg.GetString().c_str());
+    fflush(stdout);
+    exit(EXIT_FAILURE);
+  } else if (total_shards != -1 && shard_index == -1) {
+    const Message msg = Message()
+      << "Invalid environment variables: you have "
+      << kTestTotalShards << " = " << total_shards
+      << ", but have left " << kTestShardIndex << " unset.\n";
+    ColoredPrintf(COLOR_RED, msg.GetString().c_str());
+    fflush(stdout);
+    exit(EXIT_FAILURE);
+  } else if (shard_index < 0 || shard_index >= total_shards) {
+    const Message msg = Message()
+      << "Invalid environment variables: we require 0 <= "
+      << kTestShardIndex << " < " << kTestTotalShards
+      << ", but you have " << kTestShardIndex << "=" << shard_index
+      << ", " << kTestTotalShards << "=" << total_shards << ".\n";
+    ColoredPrintf(COLOR_RED, msg.GetString().c_str());
+    fflush(stdout);
+    exit(EXIT_FAILURE);
+  }
+
+  return total_shards > 1;
+}
+
+// Parses the environment variable var as an Int32. If it is unset,
+// returns default_val. If it is not an Int32, prints an error
+// and aborts.
+Int32 Int32FromEnvOrDie(const char* var, Int32 default_val) {
+  const char* str_val = posix::GetEnv(var);
+  if (str_val == NULL) {
+    return default_val;
+  }
+
+  Int32 result;
+  if (!ParseInt32(Message() << "The value of environment variable " << var,
+                  str_val, &result)) {
+    exit(EXIT_FAILURE);
+  }
+  return result;
+}
+
+// Given the total number of shards, the shard index, and the test id,
+// returns true iff the test should be run on this shard. The test id is
+// some arbitrary but unique non-negative integer assigned to each test
+// method. Assumes that 0 <= shard_index < total_shards.
+bool ShouldRunTestOnShard(int total_shards, int shard_index, int test_id) {
+  return (test_id % total_shards) == shard_index;
+}
+
+// Compares the name of each test with the user-specified filter to
+// decide whether the test should be run, then records the result in
+// each TestCase and TestInfo object.
+// If shard_tests == true, further filters tests based on sharding
+// variables in the environment - see
+// http://code.google.com/p/googletest/wiki/GoogleTestAdvancedGuide.
+// Returns the number of tests that should run.
+int UnitTestImpl::FilterTests(ReactionToSharding shard_tests) {
+  const Int32 total_shards = shard_tests == HONOR_SHARDING_PROTOCOL ?
+      Int32FromEnvOrDie(kTestTotalShards, -1) : -1;
+  const Int32 shard_index = shard_tests == HONOR_SHARDING_PROTOCOL ?
+      Int32FromEnvOrDie(kTestShardIndex, -1) : -1;
+
+  // num_runnable_tests are the number of tests that will
+  // run across all shards (i.e., match filter and are not disabled).
+  // num_selected_tests are the number of tests to be run on
+  // this shard.
+  int num_runnable_tests = 0;
+  int num_selected_tests = 0;
+  for (size_t i = 0; i < test_cases_.size(); i++) {
+    TestCase* const test_case = test_cases_[i];
+    const std::string &test_case_name = test_case->name();
+    test_case->set_should_run(false);
+
+    for (size_t j = 0; j < test_case->test_info_list().size(); j++) {
+      TestInfo* const test_info = test_case->test_info_list()[j];
+      const std::string test_name(test_info->name());
+      // A test is disabled if test case name or test name matches
+      // kDisableTestFilter.
+      const bool is_disabled =
+          internal::UnitTestOptions::MatchesFilter(test_case_name,
+                                                   kDisableTestFilter) ||
+          internal::UnitTestOptions::MatchesFilter(test_name,
+                                                   kDisableTestFilter);
+      test_info->is_disabled_ = is_disabled;
+
+      const bool matches_filter =
+          internal::UnitTestOptions::FilterMatchesTest(test_case_name,
+                                                       test_name);
+      test_info->matches_filter_ = matches_filter;
+
+      const bool is_runnable =
+          (GTEST_FLAG(also_run_disabled_tests) || !is_disabled) &&
+          matches_filter;
+
+      const bool is_selected = is_runnable &&
+          (shard_tests == IGNORE_SHARDING_PROTOCOL ||
+           ShouldRunTestOnShard(total_shards, shard_index,
+                                num_runnable_tests));
+
+      num_runnable_tests += is_runnable;
+      num_selected_tests += is_selected;
+
+      test_info->should_run_ = is_selected;
+      test_case->set_should_run(test_case->should_run() || is_selected);
+    }
+  }
+  return num_selected_tests;
+}
+
+// Prints the given C-string on a single line by replacing all '\n'
+// characters with string "\\n".  If the output takes more than
+// max_length characters, only prints the first max_length characters
+// and "...".
+static void PrintOnOneLine(const char* str, int max_length) {
+  if (str != NULL) {
+    for (int i = 0; *str != '\0'; ++str) {
+      if (i >= max_length) {
+        printf("...");
+        break;
+      }
+      if (*str == '\n') {
+        printf("\\n");
+        i += 2;
+      } else {
+        printf("%c", *str);
+        ++i;
+      }
+    }
+  }
+}
+
+// Prints the names of the tests matching the user-specified filter flag.
+void UnitTestImpl::ListTestsMatchingFilter() {
+  // Print at most this many characters for each type/value parameter.
+  const int kMaxParamLength = 250;
+
+  for (size_t i = 0; i < test_cases_.size(); i++) {
+    const TestCase* const test_case = test_cases_[i];
+    bool printed_test_case_name = false;
+
+    for (size_t j = 0; j < test_case->test_info_list().size(); j++) {
+      const TestInfo* const test_info =
+          test_case->test_info_list()[j];
+      if (test_info->matches_filter_) {
+        if (!printed_test_case_name) {
+          printed_test_case_name = true;
+          printf("%s.", test_case->name());
+          if (test_case->type_param() != NULL) {
+            printf("  # %s = ", kTypeParamLabel);
+            // We print the type parameter on a single line to make
+            // the output easy to parse by a program.
+            PrintOnOneLine(test_case->type_param(), kMaxParamLength);
+          }
+          printf("\n");
+        }
+        printf("  %s", test_info->name());
+        if (test_info->value_param() != NULL) {
+          printf("  # %s = ", kValueParamLabel);
+          // We print the value parameter on a single line to make the
+          // output easy to parse by a program.
+          PrintOnOneLine(test_info->value_param(), kMaxParamLength);
+        }
+        printf("\n");
+      }
+    }
+  }
+  fflush(stdout);
+}
+
+// Sets the OS stack trace getter.
+//
+// Does nothing if the input and the current OS stack trace getter are
+// the same; otherwise, deletes the old getter and makes the input the
+// current getter.
+void UnitTestImpl::set_os_stack_trace_getter(
+    OsStackTraceGetterInterface* getter) {
+  if (os_stack_trace_getter_ != getter) {
+    delete os_stack_trace_getter_;
+    os_stack_trace_getter_ = getter;
+  }
+}
+
+// Returns the current OS stack trace getter if it is not NULL;
+// otherwise, creates an OsStackTraceGetter, makes it the current
+// getter, and returns it.
+OsStackTraceGetterInterface* UnitTestImpl::os_stack_trace_getter() {
+  if (os_stack_trace_getter_ == NULL) {
+    os_stack_trace_getter_ = new OsStackTraceGetter;
+  }
+
+  return os_stack_trace_getter_;
+}
+
+// Returns the TestResult for the test that's currently running, or
+// the TestResult for the ad hoc test if no test is running.
+TestResult* UnitTestImpl::current_test_result() {
+  return current_test_info_ ?
+      &(current_test_info_->result_) : &ad_hoc_test_result_;
+}
+
+// Shuffles all test cases, and the tests within each test case,
+// making sure that death tests are still run first.
+void UnitTestImpl::ShuffleTests() {
+  // Shuffles the death test cases.
+  ShuffleRange(random(), 0, last_death_test_case_ + 1, &test_case_indices_);
+
+  // Shuffles the non-death test cases.
+  ShuffleRange(random(), last_death_test_case_ + 1,
+               static_cast(test_cases_.size()), &test_case_indices_);
+
+  // Shuffles the tests inside each test case.
+  for (size_t i = 0; i < test_cases_.size(); i++) {
+    test_cases_[i]->ShuffleTests(random());
+  }
+}
+
+// Restores the test cases and tests to their order before the first shuffle.
+void UnitTestImpl::UnshuffleTests() {
+  for (size_t i = 0; i < test_cases_.size(); i++) {
+    // Unshuffles the tests in each test case.
+    test_cases_[i]->UnshuffleTests();
+    // Resets the index of each test case.
+    test_case_indices_[i] = static_cast(i);
+  }
+}
+
+// Returns the current OS stack trace as an std::string.
+//
+// The maximum number of stack frames to be included is specified by
+// the gtest_stack_trace_depth flag.  The skip_count parameter
+// specifies the number of top frames to be skipped, which doesn't
+// count against the number of frames to be included.
+//
+// For example, if Foo() calls Bar(), which in turn calls
+// GetCurrentOsStackTraceExceptTop(..., 1), Foo() will be included in
+// the trace but Bar() and GetCurrentOsStackTraceExceptTop() won't.
+std::string GetCurrentOsStackTraceExceptTop(UnitTest* /*unit_test*/,
+                                            int skip_count) {
+  // We pass skip_count + 1 to skip this wrapper function in addition
+  // to what the user really wants to skip.
+  return GetUnitTestImpl()->CurrentOsStackTraceExceptTop(skip_count + 1);
+}
+
+// Used by the GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_ macro to
+// suppress unreachable code warnings.
+namespace {
+class ClassUniqueToAlwaysTrue {};
+}
+
+bool IsTrue(bool condition) { return condition; }
+
+bool AlwaysTrue() {
+#if GTEST_HAS_EXCEPTIONS
+  // This condition is always false so AlwaysTrue() never actually throws,
+  // but it makes the compiler think that it may throw.
+  if (IsTrue(false))
+    throw ClassUniqueToAlwaysTrue();
+#endif  // GTEST_HAS_EXCEPTIONS
+  return true;
+}
+
+// If *pstr starts with the given prefix, modifies *pstr to be right
+// past the prefix and returns true; otherwise leaves *pstr unchanged
+// and returns false.  None of pstr, *pstr, and prefix can be NULL.
+bool SkipPrefix(const char* prefix, const char** pstr) {
+  const size_t prefix_len = strlen(prefix);
+  if (strncmp(*pstr, prefix, prefix_len) == 0) {
+    *pstr += prefix_len;
+    return true;
+  }
+  return false;
+}
+
+// Parses a string as a command line flag.  The string should have
+// the format "--flag=value".  When def_optional is true, the "=value"
+// part can be omitted.
+//
+// Returns the value of the flag, or NULL if the parsing failed.
+const char* ParseFlagValue(const char* str,
+                           const char* flag,
+                           bool def_optional) {
+  // str and flag must not be NULL.
+  if (str == NULL || flag == NULL) return NULL;
+
+  // The flag must start with "--" followed by GTEST_FLAG_PREFIX_.
+  const std::string flag_str = std::string("--") + GTEST_FLAG_PREFIX_ + flag;
+  const size_t flag_len = flag_str.length();
+  if (strncmp(str, flag_str.c_str(), flag_len) != 0) return NULL;
+
+  // Skips the flag name.
+  const char* flag_end = str + flag_len;
+
+  // When def_optional is true, it's OK to not have a "=value" part.
+  if (def_optional && (flag_end[0] == '\0')) {
+    return flag_end;
+  }
+
+  // If def_optional is true and there are more characters after the
+  // flag name, or if def_optional is false, there must be a '=' after
+  // the flag name.
+  if (flag_end[0] != '=') return NULL;
+
+  // Returns the string after "=".
+  return flag_end + 1;
+}
+
+// Parses a string for a bool flag, in the form of either
+// "--flag=value" or "--flag".
+//
+// In the former case, the value is taken as true as long as it does
+// not start with '0', 'f', or 'F'.
+//
+// In the latter case, the value is taken as true.
+//
+// On success, stores the value of the flag in *value, and returns
+// true.  On failure, returns false without changing *value.
+bool ParseBoolFlag(const char* str, const char* flag, bool* value) {
+  // Gets the value of the flag as a string.
+  const char* const value_str = ParseFlagValue(str, flag, true);
+
+  // Aborts if the parsing failed.
+  if (value_str == NULL) return false;
+
+  // Converts the string value to a bool.
+  *value = !(*value_str == '0' || *value_str == 'f' || *value_str == 'F');
+  return true;
+}
+
+// Parses a string for an Int32 flag, in the form of
+// "--flag=value".
+//
+// On success, stores the value of the flag in *value, and returns
+// true.  On failure, returns false without changing *value.
+bool ParseInt32Flag(const char* str, const char* flag, Int32* value) {
+  // Gets the value of the flag as a string.
+  const char* const value_str = ParseFlagValue(str, flag, false);
+
+  // Aborts if the parsing failed.
+  if (value_str == NULL) return false;
+
+  // Sets *value to the value of the flag.
+  return ParseInt32(Message() << "The value of flag --" << flag,
+                    value_str, value);
+}
+
+// Parses a string for a string flag, in the form of
+// "--flag=value".
+//
+// On success, stores the value of the flag in *value, and returns
+// true.  On failure, returns false without changing *value.
+bool ParseStringFlag(const char* str, const char* flag, std::string* value) {
+  // Gets the value of the flag as a string.
+  const char* const value_str = ParseFlagValue(str, flag, false);
+
+  // Aborts if the parsing failed.
+  if (value_str == NULL) return false;
+
+  // Sets *value to the value of the flag.
+  *value = value_str;
+  return true;
+}
+
+// Determines whether a string has a prefix that Google Test uses for its
+// flags, i.e., starts with GTEST_FLAG_PREFIX_ or GTEST_FLAG_PREFIX_DASH_.
+// If Google Test detects that a command line flag has its prefix but is not
+// recognized, it will print its help message. Flags starting with
+// GTEST_INTERNAL_PREFIX_ followed by "internal_" are considered Google Test
+// internal flags and do not trigger the help message.
+static bool HasGoogleTestFlagPrefix(const char* str) {
+  return (SkipPrefix("--", &str) ||
+          SkipPrefix("-", &str) ||
+          SkipPrefix("/", &str)) &&
+         !SkipPrefix(GTEST_FLAG_PREFIX_ "internal_", &str) &&
+         (SkipPrefix(GTEST_FLAG_PREFIX_, &str) ||
+          SkipPrefix(GTEST_FLAG_PREFIX_DASH_, &str));
+}
+
+// Prints a string containing code-encoded text.  The following escape
+// sequences can be used in the string to control the text color:
+//
+//   @@    prints a single '@' character.
+//   @R    changes the color to red.
+//   @G    changes the color to green.
+//   @Y    changes the color to yellow.
+//   @D    changes to the default terminal text color.
+//
+// TODO(wan@google.com): Write tests for this once we add stdout
+// capturing to Google Test.
+static void PrintColorEncoded(const char* str) {
+  GTestColor color = COLOR_DEFAULT;  // The current color.
+
+  // Conceptually, we split the string into segments divided by escape
+  // sequences.  Then we print one segment at a time.  At the end of
+  // each iteration, the str pointer advances to the beginning of the
+  // next segment.
+  for (;;) {
+    const char* p = strchr(str, '@');
+    if (p == NULL) {
+      ColoredPrintf(color, "%s", str);
+      return;
+    }
+
+    ColoredPrintf(color, "%s", std::string(str, p).c_str());
+
+    const char ch = p[1];
+    str = p + 2;
+    if (ch == '@') {
+      ColoredPrintf(color, "@");
+    } else if (ch == 'D') {
+      color = COLOR_DEFAULT;
+    } else if (ch == 'R') {
+      color = COLOR_RED;
+    } else if (ch == 'G') {
+      color = COLOR_GREEN;
+    } else if (ch == 'Y') {
+      color = COLOR_YELLOW;
+    } else {
+      --str;
+    }
+  }
+}
+
+static const char kColorEncodedHelpMessage[] =
+"This program contains tests written using " GTEST_NAME_ ". You can use the\n"
+"following command line flags to control its behavior:\n"
+"\n"
+"Test Selection:\n"
+"  @G--" GTEST_FLAG_PREFIX_ "list_tests@D\n"
+"      List the names of all tests instead of running them. The name of\n"
+"      TEST(Foo, Bar) is \"Foo.Bar\".\n"
+"  @G--" GTEST_FLAG_PREFIX_ "filter=@YPOSTIVE_PATTERNS"
+    "[@G-@YNEGATIVE_PATTERNS]@D\n"
+"      Run only the tests whose name matches one of the positive patterns but\n"
+"      none of the negative patterns. '?' matches any single character; '*'\n"
+"      matches any substring; ':' separates two patterns.\n"
+"  @G--" GTEST_FLAG_PREFIX_ "also_run_disabled_tests@D\n"
+"      Run all disabled tests too.\n"
+"\n"
+"Test Execution:\n"
+"  @G--" GTEST_FLAG_PREFIX_ "repeat=@Y[COUNT]@D\n"
+"      Run the tests repeatedly; use a negative count to repeat forever.\n"
+"  @G--" GTEST_FLAG_PREFIX_ "shuffle@D\n"
+"      Randomize tests' orders on every iteration.\n"
+"  @G--" GTEST_FLAG_PREFIX_ "random_seed=@Y[NUMBER]@D\n"
+"      Random number seed to use for shuffling test orders (between 1 and\n"
+"      99999, or 0 to use a seed based on the current time).\n"
+"\n"
+"Test Output:\n"
+"  @G--" GTEST_FLAG_PREFIX_ "color=@Y(@Gyes@Y|@Gno@Y|@Gauto@Y)@D\n"
+"      Enable/disable colored output. The default is @Gauto@D.\n"
+"  -@G-" GTEST_FLAG_PREFIX_ "print_time=0@D\n"
+"      Don't print the elapsed time of each test.\n"
+"  @G--" GTEST_FLAG_PREFIX_ "output=xml@Y[@G:@YDIRECTORY_PATH@G"
+    GTEST_PATH_SEP_ "@Y|@G:@YFILE_PATH]@D\n"
+"      Generate an XML report in the given directory or with the given file\n"
+"      name. @YFILE_PATH@D defaults to @Gtest_details.xml@D.\n"
+#if GTEST_CAN_STREAM_RESULTS_
+"  @G--" GTEST_FLAG_PREFIX_ "stream_result_to=@YHOST@G:@YPORT@D\n"
+"      Stream test results to the given server.\n"
+#endif  // GTEST_CAN_STREAM_RESULTS_
+"\n"
+"Assertion Behavior:\n"
+#if GTEST_HAS_DEATH_TEST && !GTEST_OS_WINDOWS
+"  @G--" GTEST_FLAG_PREFIX_ "death_test_style=@Y(@Gfast@Y|@Gthreadsafe@Y)@D\n"
+"      Set the default death test style.\n"
+#endif  // GTEST_HAS_DEATH_TEST && !GTEST_OS_WINDOWS
+"  @G--" GTEST_FLAG_PREFIX_ "break_on_failure@D\n"
+"      Turn assertion failures into debugger break-points.\n"
+"  @G--" GTEST_FLAG_PREFIX_ "throw_on_failure@D\n"
+"      Turn assertion failures into C++ exceptions.\n"
+"  @G--" GTEST_FLAG_PREFIX_ "catch_exceptions=0@D\n"
+"      Do not report exceptions as test failures. Instead, allow them\n"
+"      to crash the program or throw a pop-up (on Windows).\n"
+"\n"
+"Except for @G--" GTEST_FLAG_PREFIX_ "list_tests@D, you can alternatively set "
+    "the corresponding\n"
+"environment variable of a flag (all letters in upper-case). For example, to\n"
+"disable colored text output, you can either specify @G--" GTEST_FLAG_PREFIX_
+    "color=no@D or set\n"
+"the @G" GTEST_FLAG_PREFIX_UPPER_ "COLOR@D environment variable to @Gno@D.\n"
+"\n"
+"For more information, please read the " GTEST_NAME_ " documentation at\n"
+"@G" GTEST_PROJECT_URL_ "@D. If you find a bug in " GTEST_NAME_ "\n"
+"(not one in your own code or tests), please report it to\n"
+"@G<" GTEST_DEV_EMAIL_ ">@D.\n";
+
+// Parses the command line for Google Test flags, without initializing
+// other parts of Google Test.  The type parameter CharType can be
+// instantiated to either char or wchar_t.
+template 
+void ParseGoogleTestFlagsOnlyImpl(int* argc, CharType** argv) {
+  for (int i = 1; i < *argc; i++) {
+    const std::string arg_string = StreamableToString(argv[i]);
+    const char* const arg = arg_string.c_str();
+
+    using internal::ParseBoolFlag;
+    using internal::ParseInt32Flag;
+    using internal::ParseStringFlag;
+
+    // Do we see a Google Test flag?
+    if (ParseBoolFlag(arg, kAlsoRunDisabledTestsFlag,
+                      >EST_FLAG(also_run_disabled_tests)) ||
+        ParseBoolFlag(arg, kBreakOnFailureFlag,
+                      >EST_FLAG(break_on_failure)) ||
+        ParseBoolFlag(arg, kCatchExceptionsFlag,
+                      >EST_FLAG(catch_exceptions)) ||
+        ParseStringFlag(arg, kColorFlag, >EST_FLAG(color)) ||
+        ParseStringFlag(arg, kDeathTestStyleFlag,
+                        >EST_FLAG(death_test_style)) ||
+        ParseBoolFlag(arg, kDeathTestUseFork,
+                      >EST_FLAG(death_test_use_fork)) ||
+        ParseStringFlag(arg, kFilterFlag, >EST_FLAG(filter)) ||
+        ParseStringFlag(arg, kInternalRunDeathTestFlag,
+                        >EST_FLAG(internal_run_death_test)) ||
+        ParseBoolFlag(arg, kListTestsFlag, >EST_FLAG(list_tests)) ||
+        ParseStringFlag(arg, kOutputFlag, >EST_FLAG(output)) ||
+        ParseBoolFlag(arg, kPrintTimeFlag, >EST_FLAG(print_time)) ||
+        ParseInt32Flag(arg, kRandomSeedFlag, >EST_FLAG(random_seed)) ||
+        ParseInt32Flag(arg, kRepeatFlag, >EST_FLAG(repeat)) ||
+        ParseBoolFlag(arg, kShuffleFlag, >EST_FLAG(shuffle)) ||
+        ParseInt32Flag(arg, kStackTraceDepthFlag,
+                       >EST_FLAG(stack_trace_depth)) ||
+        ParseStringFlag(arg, kStreamResultToFlag,
+                        >EST_FLAG(stream_result_to)) ||
+        ParseBoolFlag(arg, kThrowOnFailureFlag,
+                      >EST_FLAG(throw_on_failure))
+        ) {
+      // Yes.  Shift the remainder of the argv list left by one.  Note
+      // that argv has (*argc + 1) elements, the last one always being
+      // NULL.  The following loop moves the trailing NULL element as
+      // well.
+      for (int j = i; j != *argc; j++) {
+        argv[j] = argv[j + 1];
+      }
+
+      // Decrements the argument count.
+      (*argc)--;
+
+      // We also need to decrement the iterator as we just removed
+      // an element.
+      i--;
+    } else if (arg_string == "--help" || arg_string == "-h" ||
+               arg_string == "-?" || arg_string == "/?" ||
+               HasGoogleTestFlagPrefix(arg)) {
+      // Both help flag and unrecognized Google Test flags (excluding
+      // internal ones) trigger help display.
+      g_help_flag = true;
+    }
+  }
+
+  if (g_help_flag) {
+    // We print the help here instead of in RUN_ALL_TESTS(), as the
+    // latter may not be called at all if the user is using Google
+    // Test with another testing framework.
+    PrintColorEncoded(kColorEncodedHelpMessage);
+  }
+}
+
+// Parses the command line for Google Test flags, without initializing
+// other parts of Google Test.
+void ParseGoogleTestFlagsOnly(int* argc, char** argv) {
+  ParseGoogleTestFlagsOnlyImpl(argc, argv);
+}
+void ParseGoogleTestFlagsOnly(int* argc, wchar_t** argv) {
+  ParseGoogleTestFlagsOnlyImpl(argc, argv);
+}
+
+// The internal implementation of InitGoogleTest().
+//
+// The type parameter CharType can be instantiated to either char or
+// wchar_t.
+template 
+void InitGoogleTestImpl(int* argc, CharType** argv) {
+  g_init_gtest_count++;
+
+  // We don't want to run the initialization code twice.
+  if (g_init_gtest_count != 1) return;
+
+  if (*argc <= 0) return;
+
+  internal::g_executable_path = internal::StreamableToString(argv[0]);
+
+#if GTEST_HAS_DEATH_TEST
+
+  g_argvs.clear();
+  for (int i = 0; i != *argc; i++) {
+    g_argvs.push_back(StreamableToString(argv[i]));
+  }
+
+#endif  // GTEST_HAS_DEATH_TEST
+
+  ParseGoogleTestFlagsOnly(argc, argv);
+  GetUnitTestImpl()->PostFlagParsingInit();
+}
+
+}  // namespace internal
+
+// Initializes Google Test.  This must be called before calling
+// RUN_ALL_TESTS().  In particular, it parses a command line for the
+// flags that Google Test recognizes.  Whenever a Google Test flag is
+// seen, it is removed from argv, and *argc is decremented.
+//
+// No value is returned.  Instead, the Google Test flag variables are
+// updated.
+//
+// Calling the function for the second time has no user-visible effect.
+void InitGoogleTest(int* argc, char** argv) {
+  internal::InitGoogleTestImpl(argc, argv);
+}
+
+// This overloaded version can be used in Windows programs compiled in
+// UNICODE mode.
+void InitGoogleTest(int* argc, wchar_t** argv) {
+  internal::InitGoogleTestImpl(argc, argv);
+}
+
+}  // namespace testing
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan), vladl@google.com (Vlad Losev)
+//
+// This file implements death tests.
+
+
+#if GTEST_HAS_DEATH_TEST
+
+# if GTEST_OS_MAC
+#  include 
+# endif  // GTEST_OS_MAC
+
+# include 
+# include 
+# include 
+
+# if GTEST_OS_LINUX
+#  include 
+# endif  // GTEST_OS_LINUX
+
+# include 
+
+# if GTEST_OS_WINDOWS
+#  include 
+# else
+#  include 
+#  include 
+# endif  // GTEST_OS_WINDOWS
+
+# if GTEST_OS_QNX
+#  include 
+# endif  // GTEST_OS_QNX
+
+#endif  // GTEST_HAS_DEATH_TEST
+
+
+// Indicates that this translation unit is part of Google Test's
+// implementation.  It must come before gtest-internal-inl.h is
+// included, or there will be a compiler error.  This trick is to
+// prevent a user from accidentally including gtest-internal-inl.h in
+// his code.
+#define GTEST_IMPLEMENTATION_ 1
+#undef GTEST_IMPLEMENTATION_
+
+namespace testing {
+
+// Constants.
+
+// The default death test style.
+static const char kDefaultDeathTestStyle[] = "fast";
+
+GTEST_DEFINE_string_(
+    death_test_style,
+    internal::StringFromGTestEnv("death_test_style", kDefaultDeathTestStyle),
+    "Indicates how to run a death test in a forked child process: "
+    "\"threadsafe\" (child process re-executes the test binary "
+    "from the beginning, running only the specific death test) or "
+    "\"fast\" (child process runs the death test immediately "
+    "after forking).");
+
+GTEST_DEFINE_bool_(
+    death_test_use_fork,
+    internal::BoolFromGTestEnv("death_test_use_fork", false),
+    "Instructs to use fork()/_exit() instead of clone() in death tests. "
+    "Ignored and always uses fork() on POSIX systems where clone() is not "
+    "implemented. Useful when running under valgrind or similar tools if "
+    "those do not support clone(). Valgrind 3.3.1 will just fail if "
+    "it sees an unsupported combination of clone() flags. "
+    "It is not recommended to use this flag w/o valgrind though it will "
+    "work in 99% of the cases. Once valgrind is fixed, this flag will "
+    "most likely be removed.");
+
+namespace internal {
+GTEST_DEFINE_string_(
+    internal_run_death_test, "",
+    "Indicates the file, line number, temporal index of "
+    "the single death test to run, and a file descriptor to "
+    "which a success code may be sent, all separated by "
+    "the '|' characters.  This flag is specified if and only if the current "
+    "process is a sub-process launched for running a thread-safe "
+    "death test.  FOR INTERNAL USE ONLY.");
+}  // namespace internal
+
+#if GTEST_HAS_DEATH_TEST
+
+namespace internal {
+
+// Valid only for fast death tests. Indicates the code is running in the
+// child process of a fast style death test.
+static bool g_in_fast_death_test_child = false;
+
+// Returns a Boolean value indicating whether the caller is currently
+// executing in the context of the death test child process.  Tools such as
+// Valgrind heap checkers may need this to modify their behavior in death
+// tests.  IMPORTANT: This is an internal utility.  Using it may break the
+// implementation of death tests.  User code MUST NOT use it.
+bool InDeathTestChild() {
+# if GTEST_OS_WINDOWS
+
+  // On Windows, death tests are thread-safe regardless of the value of the
+  // death_test_style flag.
+  return !GTEST_FLAG(internal_run_death_test).empty();
+
+# else
+
+  if (GTEST_FLAG(death_test_style) == "threadsafe")
+    return !GTEST_FLAG(internal_run_death_test).empty();
+  else
+    return g_in_fast_death_test_child;
+#endif
+}
+
+}  // namespace internal
+
+// ExitedWithCode constructor.
+ExitedWithCode::ExitedWithCode(int exit_code) : exit_code_(exit_code) {
+}
+
+// ExitedWithCode function-call operator.
+bool ExitedWithCode::operator()(int exit_status) const {
+# if GTEST_OS_WINDOWS
+
+  return exit_status == exit_code_;
+
+# else
+
+  return WIFEXITED(exit_status) && WEXITSTATUS(exit_status) == exit_code_;
+
+# endif  // GTEST_OS_WINDOWS
+}
+
+# if !GTEST_OS_WINDOWS
+// KilledBySignal constructor.
+KilledBySignal::KilledBySignal(int signum) : signum_(signum) {
+}
+
+// KilledBySignal function-call operator.
+bool KilledBySignal::operator()(int exit_status) const {
+  return WIFSIGNALED(exit_status) && WTERMSIG(exit_status) == signum_;
+}
+# endif  // !GTEST_OS_WINDOWS
+
+namespace internal {
+
+// Utilities needed for death tests.
+
+// Generates a textual description of a given exit code, in the format
+// specified by wait(2).
+static std::string ExitSummary(int exit_code) {
+  Message m;
+
+# if GTEST_OS_WINDOWS
+
+  m << "Exited with exit status " << exit_code;
+
+# else
+
+  if (WIFEXITED(exit_code)) {
+    m << "Exited with exit status " << WEXITSTATUS(exit_code);
+  } else if (WIFSIGNALED(exit_code)) {
+    m << "Terminated by signal " << WTERMSIG(exit_code);
+  }
+#  ifdef WCOREDUMP
+  if (WCOREDUMP(exit_code)) {
+    m << " (core dumped)";
+  }
+#  endif
+# endif  // GTEST_OS_WINDOWS
+
+  return m.GetString();
+}
+
+// Returns true if exit_status describes a process that was terminated
+// by a signal, or exited normally with a nonzero exit code.
+bool ExitedUnsuccessfully(int exit_status) {
+  return !ExitedWithCode(0)(exit_status);
+}
+
+# if !GTEST_OS_WINDOWS
+// Generates a textual failure message when a death test finds more than
+// one thread running, or cannot determine the number of threads, prior
+// to executing the given statement.  It is the responsibility of the
+// caller not to pass a thread_count of 1.
+static std::string DeathTestThreadWarning(size_t thread_count) {
+  Message msg;
+  msg << "Death tests use fork(), which is unsafe particularly"
+      << " in a threaded context. For this test, " << GTEST_NAME_ << " ";
+  if (thread_count == 0)
+    msg << "couldn't detect the number of threads.";
+  else
+    msg << "detected " << thread_count << " threads.";
+  return msg.GetString();
+}
+# endif  // !GTEST_OS_WINDOWS
+
+// Flag characters for reporting a death test that did not die.
+static const char kDeathTestLived = 'L';
+static const char kDeathTestReturned = 'R';
+static const char kDeathTestThrew = 'T';
+static const char kDeathTestInternalError = 'I';
+
+// An enumeration describing all of the possible ways that a death test can
+// conclude.  DIED means that the process died while executing the test
+// code; LIVED means that process lived beyond the end of the test code;
+// RETURNED means that the test statement attempted to execute a return
+// statement, which is not allowed; THREW means that the test statement
+// returned control by throwing an exception.  IN_PROGRESS means the test
+// has not yet concluded.
+// TODO(vladl@google.com): Unify names and possibly values for
+// AbortReason, DeathTestOutcome, and flag characters above.
+enum DeathTestOutcome { IN_PROGRESS, DIED, LIVED, RETURNED, THREW };
+
+// Routine for aborting the program which is safe to call from an
+// exec-style death test child process, in which case the error
+// message is propagated back to the parent process.  Otherwise, the
+// message is simply printed to stderr.  In either case, the program
+// then exits with status 1.
+void DeathTestAbort(const std::string& message) {
+  // On a POSIX system, this function may be called from a threadsafe-style
+  // death test child process, which operates on a very small stack.  Use
+  // the heap for any additional non-minuscule memory requirements.
+  const InternalRunDeathTestFlag* const flag =
+      GetUnitTestImpl()->internal_run_death_test_flag();
+  if (flag != NULL) {
+    FILE* parent = posix::FDOpen(flag->write_fd(), "w");
+    fputc(kDeathTestInternalError, parent);
+    fprintf(parent, "%s", message.c_str());
+    fflush(parent);
+    _exit(1);
+  } else {
+    fprintf(stderr, "%s", message.c_str());
+    fflush(stderr);
+    posix::Abort();
+  }
+}
+
+// A replacement for CHECK that calls DeathTestAbort if the assertion
+// fails.
+# define GTEST_DEATH_TEST_CHECK_(expression) \
+  do { \
+    if (!::testing::internal::IsTrue(expression)) { \
+      DeathTestAbort( \
+          ::std::string("CHECK failed: File ") + __FILE__ +  ", line " \
+          + ::testing::internal::StreamableToString(__LINE__) + ": " \
+          + #expression); \
+    } \
+  } while (::testing::internal::AlwaysFalse())
+
+// This macro is similar to GTEST_DEATH_TEST_CHECK_, but it is meant for
+// evaluating any system call that fulfills two conditions: it must return
+// -1 on failure, and set errno to EINTR when it is interrupted and
+// should be tried again.  The macro expands to a loop that repeatedly
+// evaluates the expression as long as it evaluates to -1 and sets
+// errno to EINTR.  If the expression evaluates to -1 but errno is
+// something other than EINTR, DeathTestAbort is called.
+# define GTEST_DEATH_TEST_CHECK_SYSCALL_(expression) \
+  do { \
+    int gtest_retval; \
+    do { \
+      gtest_retval = (expression); \
+    } while (gtest_retval == -1 && errno == EINTR); \
+    if (gtest_retval == -1) { \
+      DeathTestAbort( \
+          ::std::string("CHECK failed: File ") + __FILE__ + ", line " \
+          + ::testing::internal::StreamableToString(__LINE__) + ": " \
+          + #expression + " != -1"); \
+    } \
+  } while (::testing::internal::AlwaysFalse())
+
+// Returns the message describing the last system error in errno.
+std::string GetLastErrnoDescription() {
+    return errno == 0 ? "" : posix::StrError(errno);
+}
+
+// This is called from a death test parent process to read a failure
+// message from the death test child process and log it with the FATAL
+// severity. On Windows, the message is read from a pipe handle. On other
+// platforms, it is read from a file descriptor.
+static void FailFromInternalError(int fd) {
+  Message error;
+  char buffer[256];
+  int num_read;
+
+  do {
+    while ((num_read = posix::Read(fd, buffer, 255)) > 0) {
+      buffer[num_read] = '\0';
+      error << buffer;
+    }
+  } while (num_read == -1 && errno == EINTR);
+
+  if (num_read == 0) {
+    GTEST_LOG_(FATAL) << error.GetString();
+  } else {
+    const int last_error = errno;
+    GTEST_LOG_(FATAL) << "Error while reading death test internal: "
+                      << GetLastErrnoDescription() << " [" << last_error << "]";
+  }
+}
+
+// Death test constructor.  Increments the running death test count
+// for the current test.
+DeathTest::DeathTest() {
+  TestInfo* const info = GetUnitTestImpl()->current_test_info();
+  if (info == NULL) {
+    DeathTestAbort("Cannot run a death test outside of a TEST or "
+                   "TEST_F construct");
+  }
+}
+
+// Creates and returns a death test by dispatching to the current
+// death test factory.
+bool DeathTest::Create(const char* statement, const RE* regex,
+                       const char* file, int line, DeathTest** test) {
+  return GetUnitTestImpl()->death_test_factory()->Create(
+      statement, regex, file, line, test);
+}
+
+const char* DeathTest::LastMessage() {
+  return last_death_test_message_.c_str();
+}
+
+void DeathTest::set_last_death_test_message(const std::string& message) {
+  last_death_test_message_ = message;
+}
+
+std::string DeathTest::last_death_test_message_;
+
+// Provides cross platform implementation for some death functionality.
+class DeathTestImpl : public DeathTest {
+ protected:
+  DeathTestImpl(const char* a_statement, const RE* a_regex)
+      : statement_(a_statement),
+        regex_(a_regex),
+        spawned_(false),
+        status_(-1),
+        outcome_(IN_PROGRESS),
+        read_fd_(-1),
+        write_fd_(-1) {}
+
+  // read_fd_ is expected to be closed and cleared by a derived class.
+  ~DeathTestImpl() { GTEST_DEATH_TEST_CHECK_(read_fd_ == -1); }
+
+  void Abort(AbortReason reason);
+  virtual bool Passed(bool status_ok);
+
+  const char* statement() const { return statement_; }
+  const RE* regex() const { return regex_; }
+  bool spawned() const { return spawned_; }
+  void set_spawned(bool is_spawned) { spawned_ = is_spawned; }
+  int status() const { return status_; }
+  void set_status(int a_status) { status_ = a_status; }
+  DeathTestOutcome outcome() const { return outcome_; }
+  void set_outcome(DeathTestOutcome an_outcome) { outcome_ = an_outcome; }
+  int read_fd() const { return read_fd_; }
+  void set_read_fd(int fd) { read_fd_ = fd; }
+  int write_fd() const { return write_fd_; }
+  void set_write_fd(int fd) { write_fd_ = fd; }
+
+  // Called in the parent process only. Reads the result code of the death
+  // test child process via a pipe, interprets it to set the outcome_
+  // member, and closes read_fd_.  Outputs diagnostics and terminates in
+  // case of unexpected codes.
+  void ReadAndInterpretStatusByte();
+
+ private:
+  // The textual content of the code this object is testing.  This class
+  // doesn't own this string and should not attempt to delete it.
+  const char* const statement_;
+  // The regular expression which test output must match.  DeathTestImpl
+  // doesn't own this object and should not attempt to delete it.
+  const RE* const regex_;
+  // True if the death test child process has been successfully spawned.
+  bool spawned_;
+  // The exit status of the child process.
+  int status_;
+  // How the death test concluded.
+  DeathTestOutcome outcome_;
+  // Descriptor to the read end of the pipe to the child process.  It is
+  // always -1 in the child process.  The child keeps its write end of the
+  // pipe in write_fd_.
+  int read_fd_;
+  // Descriptor to the child's write end of the pipe to the parent process.
+  // It is always -1 in the parent process.  The parent keeps its end of the
+  // pipe in read_fd_.
+  int write_fd_;
+};
+
+// Called in the parent process only. Reads the result code of the death
+// test child process via a pipe, interprets it to set the outcome_
+// member, and closes read_fd_.  Outputs diagnostics and terminates in
+// case of unexpected codes.
+void DeathTestImpl::ReadAndInterpretStatusByte() {
+  char flag;
+  int bytes_read;
+
+  // The read() here blocks until data is available (signifying the
+  // failure of the death test) or until the pipe is closed (signifying
+  // its success), so it's okay to call this in the parent before
+  // the child process has exited.
+  do {
+    bytes_read = posix::Read(read_fd(), &flag, 1);
+  } while (bytes_read == -1 && errno == EINTR);
+
+  if (bytes_read == 0) {
+    set_outcome(DIED);
+  } else if (bytes_read == 1) {
+    switch (flag) {
+      case kDeathTestReturned:
+        set_outcome(RETURNED);
+        break;
+      case kDeathTestThrew:
+        set_outcome(THREW);
+        break;
+      case kDeathTestLived:
+        set_outcome(LIVED);
+        break;
+      case kDeathTestInternalError:
+        FailFromInternalError(read_fd());  // Does not return.
+        break;
+      default:
+        GTEST_LOG_(FATAL) << "Death test child process reported "
+                          << "unexpected status byte ("
+                          << static_cast(flag) << ")";
+    }
+  } else {
+    GTEST_LOG_(FATAL) << "Read from death test child process failed: "
+                      << GetLastErrnoDescription();
+  }
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(posix::Close(read_fd()));
+  set_read_fd(-1);
+}
+
+// Signals that the death test code which should have exited, didn't.
+// Should be called only in a death test child process.
+// Writes a status byte to the child's status file descriptor, then
+// calls _exit(1).
+void DeathTestImpl::Abort(AbortReason reason) {
+  // The parent process considers the death test to be a failure if
+  // it finds any data in our pipe.  So, here we write a single flag byte
+  // to the pipe, then exit.
+  const char status_ch =
+      reason == TEST_DID_NOT_DIE ? kDeathTestLived :
+      reason == TEST_THREW_EXCEPTION ? kDeathTestThrew : kDeathTestReturned;
+
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(posix::Write(write_fd(), &status_ch, 1));
+  // We are leaking the descriptor here because on some platforms (i.e.,
+  // when built as Windows DLL), destructors of global objects will still
+  // run after calling _exit(). On such systems, write_fd_ will be
+  // indirectly closed from the destructor of UnitTestImpl, causing double
+  // close if it is also closed here. On debug configurations, double close
+  // may assert. As there are no in-process buffers to flush here, we are
+  // relying on the OS to close the descriptor after the process terminates
+  // when the destructors are not run.
+  _exit(1);  // Exits w/o any normal exit hooks (we were supposed to crash)
+}
+
+// Returns an indented copy of stderr output for a death test.
+// This makes distinguishing death test output lines from regular log lines
+// much easier.
+static ::std::string FormatDeathTestOutput(const ::std::string& output) {
+  ::std::string ret;
+  for (size_t at = 0; ; ) {
+    const size_t line_end = output.find('\n', at);
+    ret += "[  DEATH   ] ";
+    if (line_end == ::std::string::npos) {
+      ret += output.substr(at);
+      break;
+    }
+    ret += output.substr(at, line_end + 1 - at);
+    at = line_end + 1;
+  }
+  return ret;
+}
+
+// Assesses the success or failure of a death test, using both private
+// members which have previously been set, and one argument:
+//
+// Private data members:
+//   outcome:  An enumeration describing how the death test
+//             concluded: DIED, LIVED, THREW, or RETURNED.  The death test
+//             fails in the latter three cases.
+//   status:   The exit status of the child process. On *nix, it is in the
+//             in the format specified by wait(2). On Windows, this is the
+//             value supplied to the ExitProcess() API or a numeric code
+//             of the exception that terminated the program.
+//   regex:    A regular expression object to be applied to
+//             the test's captured standard error output; the death test
+//             fails if it does not match.
+//
+// Argument:
+//   status_ok: true if exit_status is acceptable in the context of
+//              this particular death test, which fails if it is false
+//
+// Returns true iff all of the above conditions are met.  Otherwise, the
+// first failing condition, in the order given above, is the one that is
+// reported. Also sets the last death test message string.
+bool DeathTestImpl::Passed(bool status_ok) {
+  if (!spawned())
+    return false;
+
+  const std::string error_message = GetCapturedStderr();
+
+  bool success = false;
+  Message buffer;
+
+  buffer << "Death test: " << statement() << "\n";
+  switch (outcome()) {
+    case LIVED:
+      buffer << "    Result: failed to die.\n"
+             << " Error msg:\n" << FormatDeathTestOutput(error_message);
+      break;
+    case THREW:
+      buffer << "    Result: threw an exception.\n"
+             << " Error msg:\n" << FormatDeathTestOutput(error_message);
+      break;
+    case RETURNED:
+      buffer << "    Result: illegal return in test statement.\n"
+             << " Error msg:\n" << FormatDeathTestOutput(error_message);
+      break;
+    case DIED:
+      if (status_ok) {
+        const bool matched = RE::PartialMatch(error_message.c_str(), *regex());
+        if (matched) {
+          success = true;
+        } else {
+          buffer << "    Result: died but not with expected error.\n"
+                 << "  Expected: " << regex()->pattern() << "\n"
+                 << "Actual msg:\n" << FormatDeathTestOutput(error_message);
+        }
+      } else {
+        buffer << "    Result: died but not with expected exit code:\n"
+               << "            " << ExitSummary(status()) << "\n"
+               << "Actual msg:\n" << FormatDeathTestOutput(error_message);
+      }
+      break;
+    case IN_PROGRESS:
+    default:
+      GTEST_LOG_(FATAL)
+          << "DeathTest::Passed somehow called before conclusion of test";
+  }
+
+  DeathTest::set_last_death_test_message(buffer.GetString());
+  return success;
+}
+
+# if GTEST_OS_WINDOWS
+// WindowsDeathTest implements death tests on Windows. Due to the
+// specifics of starting new processes on Windows, death tests there are
+// always threadsafe, and Google Test considers the
+// --gtest_death_test_style=fast setting to be equivalent to
+// --gtest_death_test_style=threadsafe there.
+//
+// A few implementation notes:  Like the Linux version, the Windows
+// implementation uses pipes for child-to-parent communication. But due to
+// the specifics of pipes on Windows, some extra steps are required:
+//
+// 1. The parent creates a communication pipe and stores handles to both
+//    ends of it.
+// 2. The parent starts the child and provides it with the information
+//    necessary to acquire the handle to the write end of the pipe.
+// 3. The child acquires the write end of the pipe and signals the parent
+//    using a Windows event.
+// 4. Now the parent can release the write end of the pipe on its side. If
+//    this is done before step 3, the object's reference count goes down to
+//    0 and it is destroyed, preventing the child from acquiring it. The
+//    parent now has to release it, or read operations on the read end of
+//    the pipe will not return when the child terminates.
+// 5. The parent reads child's output through the pipe (outcome code and
+//    any possible error messages) from the pipe, and its stderr and then
+//    determines whether to fail the test.
+//
+// Note: to distinguish Win32 API calls from the local method and function
+// calls, the former are explicitly resolved in the global namespace.
+//
+class WindowsDeathTest : public DeathTestImpl {
+ public:
+  WindowsDeathTest(const char* a_statement,
+                   const RE* a_regex,
+                   const char* file,
+                   int line)
+      : DeathTestImpl(a_statement, a_regex), file_(file), line_(line) {}
+
+  // All of these virtual functions are inherited from DeathTest.
+  virtual int Wait();
+  virtual TestRole AssumeRole();
+
+ private:
+  // The name of the file in which the death test is located.
+  const char* const file_;
+  // The line number on which the death test is located.
+  const int line_;
+  // Handle to the write end of the pipe to the child process.
+  AutoHandle write_handle_;
+  // Child process handle.
+  AutoHandle child_handle_;
+  // Event the child process uses to signal the parent that it has
+  // acquired the handle to the write end of the pipe. After seeing this
+  // event the parent can release its own handles to make sure its
+  // ReadFile() calls return when the child terminates.
+  AutoHandle event_handle_;
+};
+
+// Waits for the child in a death test to exit, returning its exit
+// status, or 0 if no child process exists.  As a side effect, sets the
+// outcome data member.
+int WindowsDeathTest::Wait() {
+  if (!spawned())
+    return 0;
+
+  // Wait until the child either signals that it has acquired the write end
+  // of the pipe or it dies.
+  const HANDLE wait_handles[2] = { child_handle_.Get(), event_handle_.Get() };
+  switch (::WaitForMultipleObjects(2,
+                                   wait_handles,
+                                   FALSE,  // Waits for any of the handles.
+                                   INFINITE)) {
+    case WAIT_OBJECT_0:
+    case WAIT_OBJECT_0 + 1:
+      break;
+    default:
+      GTEST_DEATH_TEST_CHECK_(false);  // Should not get here.
+  }
+
+  // The child has acquired the write end of the pipe or exited.
+  // We release the handle on our side and continue.
+  write_handle_.Reset();
+  event_handle_.Reset();
+
+  ReadAndInterpretStatusByte();
+
+  // Waits for the child process to exit if it haven't already. This
+  // returns immediately if the child has already exited, regardless of
+  // whether previous calls to WaitForMultipleObjects synchronized on this
+  // handle or not.
+  GTEST_DEATH_TEST_CHECK_(
+      WAIT_OBJECT_0 == ::WaitForSingleObject(child_handle_.Get(),
+                                             INFINITE));
+  DWORD status_code;
+  GTEST_DEATH_TEST_CHECK_(
+      ::GetExitCodeProcess(child_handle_.Get(), &status_code) != FALSE);
+  child_handle_.Reset();
+  set_status(static_cast(status_code));
+  return status();
+}
+
+// The AssumeRole process for a Windows death test.  It creates a child
+// process with the same executable as the current process to run the
+// death test.  The child process is given the --gtest_filter and
+// --gtest_internal_run_death_test flags such that it knows to run the
+// current death test only.
+DeathTest::TestRole WindowsDeathTest::AssumeRole() {
+  const UnitTestImpl* const impl = GetUnitTestImpl();
+  const InternalRunDeathTestFlag* const flag =
+      impl->internal_run_death_test_flag();
+  const TestInfo* const info = impl->current_test_info();
+  const int death_test_index = info->result()->death_test_count();
+
+  if (flag != NULL) {
+    // ParseInternalRunDeathTestFlag() has performed all the necessary
+    // processing.
+    set_write_fd(flag->write_fd());
+    return EXECUTE_TEST;
+  }
+
+  // WindowsDeathTest uses an anonymous pipe to communicate results of
+  // a death test.
+  SECURITY_ATTRIBUTES handles_are_inheritable = {
+    sizeof(SECURITY_ATTRIBUTES), NULL, TRUE };
+  HANDLE read_handle, write_handle;
+  GTEST_DEATH_TEST_CHECK_(
+      ::CreatePipe(&read_handle, &write_handle, &handles_are_inheritable,
+                   0)  // Default buffer size.
+      != FALSE);
+  set_read_fd(::_open_osfhandle(reinterpret_cast(read_handle),
+                                O_RDONLY));
+  write_handle_.Reset(write_handle);
+  event_handle_.Reset(::CreateEvent(
+      &handles_are_inheritable,
+      TRUE,    // The event will automatically reset to non-signaled state.
+      FALSE,   // The initial state is non-signalled.
+      NULL));  // The even is unnamed.
+  GTEST_DEATH_TEST_CHECK_(event_handle_.Get() != NULL);
+  const std::string filter_flag =
+      std::string("--") + GTEST_FLAG_PREFIX_ + kFilterFlag + "=" +
+      info->test_case_name() + "." + info->name();
+  const std::string internal_flag =
+      std::string("--") + GTEST_FLAG_PREFIX_ + kInternalRunDeathTestFlag +
+      "=" + file_ + "|" + StreamableToString(line_) + "|" +
+      StreamableToString(death_test_index) + "|" +
+      StreamableToString(static_cast(::GetCurrentProcessId())) +
+      // size_t has the same width as pointers on both 32-bit and 64-bit
+      // Windows platforms.
+      // See http://msdn.microsoft.com/en-us/library/tcxf1dw6.aspx.
+      "|" + StreamableToString(reinterpret_cast(write_handle)) +
+      "|" + StreamableToString(reinterpret_cast(event_handle_.Get()));
+
+  char executable_path[_MAX_PATH + 1];  // NOLINT
+  GTEST_DEATH_TEST_CHECK_(
+      _MAX_PATH + 1 != ::GetModuleFileNameA(NULL,
+                                            executable_path,
+                                            _MAX_PATH));
+
+  std::string command_line =
+      std::string(::GetCommandLineA()) + " " + filter_flag + " \"" +
+      internal_flag + "\"";
+
+  DeathTest::set_last_death_test_message("");
+
+  CaptureStderr();
+  // Flush the log buffers since the log streams are shared with the child.
+  FlushInfoLog();
+
+  // The child process will share the standard handles with the parent.
+  STARTUPINFOA startup_info;
+  memset(&startup_info, 0, sizeof(STARTUPINFO));
+  startup_info.dwFlags = STARTF_USESTDHANDLES;
+  startup_info.hStdInput = ::GetStdHandle(STD_INPUT_HANDLE);
+  startup_info.hStdOutput = ::GetStdHandle(STD_OUTPUT_HANDLE);
+  startup_info.hStdError = ::GetStdHandle(STD_ERROR_HANDLE);
+
+  PROCESS_INFORMATION process_info;
+  GTEST_DEATH_TEST_CHECK_(::CreateProcessA(
+      executable_path,
+      const_cast(command_line.c_str()),
+      NULL,   // Retuned process handle is not inheritable.
+      NULL,   // Retuned thread handle is not inheritable.
+      TRUE,   // Child inherits all inheritable handles (for write_handle_).
+      0x0,    // Default creation flags.
+      NULL,   // Inherit the parent's environment.
+      UnitTest::GetInstance()->original_working_dir(),
+      &startup_info,
+      &process_info) != FALSE);
+  child_handle_.Reset(process_info.hProcess);
+  ::CloseHandle(process_info.hThread);
+  set_spawned(true);
+  return OVERSEE_TEST;
+}
+# else  // We are not on Windows.
+
+// ForkingDeathTest provides implementations for most of the abstract
+// methods of the DeathTest interface.  Only the AssumeRole method is
+// left undefined.
+class ForkingDeathTest : public DeathTestImpl {
+ public:
+  ForkingDeathTest(const char* statement, const RE* regex);
+
+  // All of these virtual functions are inherited from DeathTest.
+  virtual int Wait();
+
+ protected:
+  void set_child_pid(pid_t child_pid) { child_pid_ = child_pid; }
+
+ private:
+  // PID of child process during death test; 0 in the child process itself.
+  pid_t child_pid_;
+};
+
+// Constructs a ForkingDeathTest.
+ForkingDeathTest::ForkingDeathTest(const char* a_statement, const RE* a_regex)
+    : DeathTestImpl(a_statement, a_regex),
+      child_pid_(-1) {}
+
+// Waits for the child in a death test to exit, returning its exit
+// status, or 0 if no child process exists.  As a side effect, sets the
+// outcome data member.
+int ForkingDeathTest::Wait() {
+  if (!spawned())
+    return 0;
+
+  ReadAndInterpretStatusByte();
+
+  int status_value;
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(waitpid(child_pid_, &status_value, 0));
+  set_status(status_value);
+  return status_value;
+}
+
+// A concrete death test class that forks, then immediately runs the test
+// in the child process.
+class NoExecDeathTest : public ForkingDeathTest {
+ public:
+  NoExecDeathTest(const char* a_statement, const RE* a_regex) :
+      ForkingDeathTest(a_statement, a_regex) { }
+  virtual TestRole AssumeRole();
+};
+
+// The AssumeRole process for a fork-and-run death test.  It implements a
+// straightforward fork, with a simple pipe to transmit the status byte.
+DeathTest::TestRole NoExecDeathTest::AssumeRole() {
+  const size_t thread_count = GetThreadCount();
+  if (thread_count != 1) {
+    GTEST_LOG_(WARNING) << DeathTestThreadWarning(thread_count);
+  }
+
+  int pipe_fd[2];
+  GTEST_DEATH_TEST_CHECK_(pipe(pipe_fd) != -1);
+
+  DeathTest::set_last_death_test_message("");
+  CaptureStderr();
+  // When we fork the process below, the log file buffers are copied, but the
+  // file descriptors are shared.  We flush all log files here so that closing
+  // the file descriptors in the child process doesn't throw off the
+  // synchronization between descriptors and buffers in the parent process.
+  // This is as close to the fork as possible to avoid a race condition in case
+  // there are multiple threads running before the death test, and another
+  // thread writes to the log file.
+  FlushInfoLog();
+
+  const pid_t child_pid = fork();
+  GTEST_DEATH_TEST_CHECK_(child_pid != -1);
+  set_child_pid(child_pid);
+  if (child_pid == 0) {
+    GTEST_DEATH_TEST_CHECK_SYSCALL_(close(pipe_fd[0]));
+    set_write_fd(pipe_fd[1]);
+    // Redirects all logging to stderr in the child process to prevent
+    // concurrent writes to the log files.  We capture stderr in the parent
+    // process and append the child process' output to a log.
+    LogToStderr();
+    // Event forwarding to the listeners of event listener API mush be shut
+    // down in death test subprocesses.
+    GetUnitTestImpl()->listeners()->SuppressEventForwarding();
+    g_in_fast_death_test_child = true;
+    return EXECUTE_TEST;
+  } else {
+    GTEST_DEATH_TEST_CHECK_SYSCALL_(close(pipe_fd[1]));
+    set_read_fd(pipe_fd[0]);
+    set_spawned(true);
+    return OVERSEE_TEST;
+  }
+}
+
+// A concrete death test class that forks and re-executes the main
+// program from the beginning, with command-line flags set that cause
+// only this specific death test to be run.
+class ExecDeathTest : public ForkingDeathTest {
+ public:
+  ExecDeathTest(const char* a_statement, const RE* a_regex,
+                const char* file, int line) :
+      ForkingDeathTest(a_statement, a_regex), file_(file), line_(line) { }
+  virtual TestRole AssumeRole();
+ private:
+  static ::std::vector
+  GetArgvsForDeathTestChildProcess() {
+    ::std::vector args = GetInjectableArgvs();
+    return args;
+  }
+  // The name of the file in which the death test is located.
+  const char* const file_;
+  // The line number on which the death test is located.
+  const int line_;
+};
+
+// Utility class for accumulating command-line arguments.
+class Arguments {
+ public:
+  Arguments() {
+    args_.push_back(NULL);
+  }
+
+  ~Arguments() {
+    for (std::vector::iterator i = args_.begin(); i != args_.end();
+         ++i) {
+      free(*i);
+    }
+  }
+  void AddArgument(const char* argument) {
+    args_.insert(args_.end() - 1, posix::StrDup(argument));
+  }
+
+  template 
+  void AddArguments(const ::std::vector& arguments) {
+    for (typename ::std::vector::const_iterator i = arguments.begin();
+         i != arguments.end();
+         ++i) {
+      args_.insert(args_.end() - 1, posix::StrDup(i->c_str()));
+    }
+  }
+  char* const* Argv() {
+    return &args_[0];
+  }
+
+ private:
+  std::vector args_;
+};
+
+// A struct that encompasses the arguments to the child process of a
+// threadsafe-style death test process.
+struct ExecDeathTestArgs {
+  char* const* argv;  // Command-line arguments for the child's call to exec
+  int close_fd;       // File descriptor to close; the read end of a pipe
+};
+
+#  if GTEST_OS_MAC
+inline char** GetEnviron() {
+  // When Google Test is built as a framework on MacOS X, the environ variable
+  // is unavailable. Apple's documentation (man environ) recommends using
+  // _NSGetEnviron() instead.
+  return *_NSGetEnviron();
+}
+#  else
+// Some POSIX platforms expect you to declare environ. extern "C" makes
+// it reside in the global namespace.
+extern "C" char** environ;
+inline char** GetEnviron() { return environ; }
+#  endif  // GTEST_OS_MAC
+
+#  if !GTEST_OS_QNX
+// The main function for a threadsafe-style death test child process.
+// This function is called in a clone()-ed process and thus must avoid
+// any potentially unsafe operations like malloc or libc functions.
+static int ExecDeathTestChildMain(void* child_arg) {
+  ExecDeathTestArgs* const args = static_cast(child_arg);
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(close(args->close_fd));
+
+  // We need to execute the test program in the same environment where
+  // it was originally invoked.  Therefore we change to the original
+  // working directory first.
+  const char* const original_dir =
+      UnitTest::GetInstance()->original_working_dir();
+  // We can safely call chdir() as it's a direct system call.
+  if (chdir(original_dir) != 0) {
+    DeathTestAbort(std::string("chdir(\"") + original_dir + "\") failed: " +
+                   GetLastErrnoDescription());
+    return EXIT_FAILURE;
+  }
+
+  // We can safely call execve() as it's a direct system call.  We
+  // cannot use execvp() as it's a libc function and thus potentially
+  // unsafe.  Since execve() doesn't search the PATH, the user must
+  // invoke the test program via a valid path that contains at least
+  // one path separator.
+  execve(args->argv[0], args->argv, GetEnviron());
+  DeathTestAbort(std::string("execve(") + args->argv[0] + ", ...) in " +
+                 original_dir + " failed: " +
+                 GetLastErrnoDescription());
+  return EXIT_FAILURE;
+}
+#  endif  // !GTEST_OS_QNX
+
+// Two utility routines that together determine the direction the stack
+// grows.
+// This could be accomplished more elegantly by a single recursive
+// function, but we want to guard against the unlikely possibility of
+// a smart compiler optimizing the recursion away.
+//
+// GTEST_NO_INLINE_ is required to prevent GCC 4.6 from inlining
+// StackLowerThanAddress into StackGrowsDown, which then doesn't give
+// correct answer.
+void StackLowerThanAddress(const void* ptr, bool* result) GTEST_NO_INLINE_;
+void StackLowerThanAddress(const void* ptr, bool* result) {
+  int dummy;
+  *result = (&dummy < ptr);
+}
+
+bool StackGrowsDown() {
+  int dummy;
+  bool result;
+  StackLowerThanAddress(&dummy, &result);
+  return result;
+}
+
+// Spawns a child process with the same executable as the current process in
+// a thread-safe manner and instructs it to run the death test.  The
+// implementation uses fork(2) + exec.  On systems where clone(2) is
+// available, it is used instead, being slightly more thread-safe.  On QNX,
+// fork supports only single-threaded environments, so this function uses
+// spawn(2) there instead.  The function dies with an error message if
+// anything goes wrong.
+static pid_t ExecDeathTestSpawnChild(char* const* argv, int close_fd) {
+  ExecDeathTestArgs args = { argv, close_fd };
+  pid_t child_pid = -1;
+
+#  if GTEST_OS_QNX
+  // Obtains the current directory and sets it to be closed in the child
+  // process.
+  const int cwd_fd = open(".", O_RDONLY);
+  GTEST_DEATH_TEST_CHECK_(cwd_fd != -1);
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(fcntl(cwd_fd, F_SETFD, FD_CLOEXEC));
+  // We need to execute the test program in the same environment where
+  // it was originally invoked.  Therefore we change to the original
+  // working directory first.
+  const char* const original_dir =
+      UnitTest::GetInstance()->original_working_dir();
+  // We can safely call chdir() as it's a direct system call.
+  if (chdir(original_dir) != 0) {
+    DeathTestAbort(std::string("chdir(\"") + original_dir + "\") failed: " +
+                   GetLastErrnoDescription());
+    return EXIT_FAILURE;
+  }
+
+  int fd_flags;
+  // Set close_fd to be closed after spawn.
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(fd_flags = fcntl(close_fd, F_GETFD));
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(fcntl(close_fd, F_SETFD,
+                                        fd_flags | FD_CLOEXEC));
+  struct inheritance inherit = {0};
+  // spawn is a system call.
+  child_pid = spawn(args.argv[0], 0, NULL, &inherit, args.argv, GetEnviron());
+  // Restores the current working directory.
+  GTEST_DEATH_TEST_CHECK_(fchdir(cwd_fd) != -1);
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(close(cwd_fd));
+
+#  else   // GTEST_OS_QNX
+#   if GTEST_OS_LINUX
+  // When a SIGPROF signal is received while fork() or clone() are executing,
+  // the process may hang. To avoid this, we ignore SIGPROF here and re-enable
+  // it after the call to fork()/clone() is complete.
+  struct sigaction saved_sigprof_action;
+  struct sigaction ignore_sigprof_action;
+  memset(&ignore_sigprof_action, 0, sizeof(ignore_sigprof_action));
+  sigemptyset(&ignore_sigprof_action.sa_mask);
+  ignore_sigprof_action.sa_handler = SIG_IGN;
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(sigaction(
+      SIGPROF, &ignore_sigprof_action, &saved_sigprof_action));
+#   endif  // GTEST_OS_LINUX
+
+#   if GTEST_HAS_CLONE
+  const bool use_fork = GTEST_FLAG(death_test_use_fork);
+
+  if (!use_fork) {
+    static const bool stack_grows_down = StackGrowsDown();
+    const size_t stack_size = getpagesize();
+    // MMAP_ANONYMOUS is not defined on Mac, so we use MAP_ANON instead.
+    void* const stack = mmap(NULL, stack_size, PROT_READ | PROT_WRITE,
+                             MAP_ANON | MAP_PRIVATE, -1, 0);
+    GTEST_DEATH_TEST_CHECK_(stack != MAP_FAILED);
+
+    // Maximum stack alignment in bytes:  For a downward-growing stack, this
+    // amount is subtracted from size of the stack space to get an address
+    // that is within the stack space and is aligned on all systems we care
+    // about.  As far as I know there is no ABI with stack alignment greater
+    // than 64.  We assume stack and stack_size already have alignment of
+    // kMaxStackAlignment.
+    const size_t kMaxStackAlignment = 64;
+    void* const stack_top =
+        static_cast(stack) +
+            (stack_grows_down ? stack_size - kMaxStackAlignment : 0);
+    GTEST_DEATH_TEST_CHECK_(stack_size > kMaxStackAlignment &&
+        reinterpret_cast(stack_top) % kMaxStackAlignment == 0);
+
+    child_pid = clone(&ExecDeathTestChildMain, stack_top, SIGCHLD, &args);
+
+    GTEST_DEATH_TEST_CHECK_(munmap(stack, stack_size) != -1);
+  }
+#   else
+  const bool use_fork = true;
+#   endif  // GTEST_HAS_CLONE
+
+  if (use_fork && (child_pid = fork()) == 0) {
+      ExecDeathTestChildMain(&args);
+      _exit(0);
+  }
+#  endif  // GTEST_OS_QNX
+#  if GTEST_OS_LINUX
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(
+      sigaction(SIGPROF, &saved_sigprof_action, NULL));
+#  endif  // GTEST_OS_LINUX
+
+  GTEST_DEATH_TEST_CHECK_(child_pid != -1);
+  return child_pid;
+}
+
+// The AssumeRole process for a fork-and-exec death test.  It re-executes the
+// main program from the beginning, setting the --gtest_filter
+// and --gtest_internal_run_death_test flags to cause only the current
+// death test to be re-run.
+DeathTest::TestRole ExecDeathTest::AssumeRole() {
+  const UnitTestImpl* const impl = GetUnitTestImpl();
+  const InternalRunDeathTestFlag* const flag =
+      impl->internal_run_death_test_flag();
+  const TestInfo* const info = impl->current_test_info();
+  const int death_test_index = info->result()->death_test_count();
+
+  if (flag != NULL) {
+    set_write_fd(flag->write_fd());
+    return EXECUTE_TEST;
+  }
+
+  int pipe_fd[2];
+  GTEST_DEATH_TEST_CHECK_(pipe(pipe_fd) != -1);
+  // Clear the close-on-exec flag on the write end of the pipe, lest
+  // it be closed when the child process does an exec:
+  GTEST_DEATH_TEST_CHECK_(fcntl(pipe_fd[1], F_SETFD, 0) != -1);
+
+  const std::string filter_flag =
+      std::string("--") + GTEST_FLAG_PREFIX_ + kFilterFlag + "="
+      + info->test_case_name() + "." + info->name();
+  const std::string internal_flag =
+      std::string("--") + GTEST_FLAG_PREFIX_ + kInternalRunDeathTestFlag + "="
+      + file_ + "|" + StreamableToString(line_) + "|"
+      + StreamableToString(death_test_index) + "|"
+      + StreamableToString(pipe_fd[1]);
+  Arguments args;
+  args.AddArguments(GetArgvsForDeathTestChildProcess());
+  args.AddArgument(filter_flag.c_str());
+  args.AddArgument(internal_flag.c_str());
+
+  DeathTest::set_last_death_test_message("");
+
+  CaptureStderr();
+  // See the comment in NoExecDeathTest::AssumeRole for why the next line
+  // is necessary.
+  FlushInfoLog();
+
+  const pid_t child_pid = ExecDeathTestSpawnChild(args.Argv(), pipe_fd[0]);
+  GTEST_DEATH_TEST_CHECK_SYSCALL_(close(pipe_fd[1]));
+  set_child_pid(child_pid);
+  set_read_fd(pipe_fd[0]);
+  set_spawned(true);
+  return OVERSEE_TEST;
+}
+
+# endif  // !GTEST_OS_WINDOWS
+
+// Creates a concrete DeathTest-derived class that depends on the
+// --gtest_death_test_style flag, and sets the pointer pointed to
+// by the "test" argument to its address.  If the test should be
+// skipped, sets that pointer to NULL.  Returns true, unless the
+// flag is set to an invalid value.
+bool DefaultDeathTestFactory::Create(const char* statement, const RE* regex,
+                                     const char* file, int line,
+                                     DeathTest** test) {
+  UnitTestImpl* const impl = GetUnitTestImpl();
+  const InternalRunDeathTestFlag* const flag =
+      impl->internal_run_death_test_flag();
+  const int death_test_index = impl->current_test_info()
+      ->increment_death_test_count();
+
+  if (flag != NULL) {
+    if (death_test_index > flag->index()) {
+      DeathTest::set_last_death_test_message(
+          "Death test count (" + StreamableToString(death_test_index)
+          + ") somehow exceeded expected maximum ("
+          + StreamableToString(flag->index()) + ")");
+      return false;
+    }
+
+    if (!(flag->file() == file && flag->line() == line &&
+          flag->index() == death_test_index)) {
+      *test = NULL;
+      return true;
+    }
+  }
+
+# if GTEST_OS_WINDOWS
+
+  if (GTEST_FLAG(death_test_style) == "threadsafe" ||
+      GTEST_FLAG(death_test_style) == "fast") {
+    *test = new WindowsDeathTest(statement, regex, file, line);
+  }
+
+# else
+
+  if (GTEST_FLAG(death_test_style) == "threadsafe") {
+    *test = new ExecDeathTest(statement, regex, file, line);
+  } else if (GTEST_FLAG(death_test_style) == "fast") {
+    *test = new NoExecDeathTest(statement, regex);
+  }
+
+# endif  // GTEST_OS_WINDOWS
+
+  else {  // NOLINT - this is more readable than unbalanced brackets inside #if.
+    DeathTest::set_last_death_test_message(
+        "Unknown death test style \"" + GTEST_FLAG(death_test_style)
+        + "\" encountered");
+    return false;
+  }
+
+  return true;
+}
+
+// Splits a given string on a given delimiter, populating a given
+// vector with the fields.  GTEST_HAS_DEATH_TEST implies that we have
+// ::std::string, so we can use it here.
+static void SplitString(const ::std::string& str, char delimiter,
+                        ::std::vector< ::std::string>* dest) {
+  ::std::vector< ::std::string> parsed;
+  ::std::string::size_type pos = 0;
+  while (::testing::internal::AlwaysTrue()) {
+    const ::std::string::size_type colon = str.find(delimiter, pos);
+    if (colon == ::std::string::npos) {
+      parsed.push_back(str.substr(pos));
+      break;
+    } else {
+      parsed.push_back(str.substr(pos, colon - pos));
+      pos = colon + 1;
+    }
+  }
+  dest->swap(parsed);
+}
+
+# if GTEST_OS_WINDOWS
+// Recreates the pipe and event handles from the provided parameters,
+// signals the event, and returns a file descriptor wrapped around the pipe
+// handle. This function is called in the child process only.
+int GetStatusFileDescriptor(unsigned int parent_process_id,
+                            size_t write_handle_as_size_t,
+                            size_t event_handle_as_size_t) {
+  AutoHandle parent_process_handle(::OpenProcess(PROCESS_DUP_HANDLE,
+                                                   FALSE,  // Non-inheritable.
+                                                   parent_process_id));
+  if (parent_process_handle.Get() == INVALID_HANDLE_VALUE) {
+    DeathTestAbort("Unable to open parent process " +
+                   StreamableToString(parent_process_id));
+  }
+
+  // TODO(vladl@google.com): Replace the following check with a
+  // compile-time assertion when available.
+  GTEST_CHECK_(sizeof(HANDLE) <= sizeof(size_t));
+
+  const HANDLE write_handle =
+      reinterpret_cast(write_handle_as_size_t);
+  HANDLE dup_write_handle;
+
+  // The newly initialized handle is accessible only in in the parent
+  // process. To obtain one accessible within the child, we need to use
+  // DuplicateHandle.
+  if (!::DuplicateHandle(parent_process_handle.Get(), write_handle,
+                         ::GetCurrentProcess(), &dup_write_handle,
+                         0x0,    // Requested privileges ignored since
+                                 // DUPLICATE_SAME_ACCESS is used.
+                         FALSE,  // Request non-inheritable handler.
+                         DUPLICATE_SAME_ACCESS)) {
+    DeathTestAbort("Unable to duplicate the pipe handle " +
+                   StreamableToString(write_handle_as_size_t) +
+                   " from the parent process " +
+                   StreamableToString(parent_process_id));
+  }
+
+  const HANDLE event_handle = reinterpret_cast(event_handle_as_size_t);
+  HANDLE dup_event_handle;
+
+  if (!::DuplicateHandle(parent_process_handle.Get(), event_handle,
+                         ::GetCurrentProcess(), &dup_event_handle,
+                         0x0,
+                         FALSE,
+                         DUPLICATE_SAME_ACCESS)) {
+    DeathTestAbort("Unable to duplicate the event handle " +
+                   StreamableToString(event_handle_as_size_t) +
+                   " from the parent process " +
+                   StreamableToString(parent_process_id));
+  }
+
+  const int write_fd =
+      ::_open_osfhandle(reinterpret_cast(dup_write_handle), O_APPEND);
+  if (write_fd == -1) {
+    DeathTestAbort("Unable to convert pipe handle " +
+                   StreamableToString(write_handle_as_size_t) +
+                   " to a file descriptor");
+  }
+
+  // Signals the parent that the write end of the pipe has been acquired
+  // so the parent can release its own write end.
+  ::SetEvent(dup_event_handle);
+
+  return write_fd;
+}
+# endif  // GTEST_OS_WINDOWS
+
+// Returns a newly created InternalRunDeathTestFlag object with fields
+// initialized from the GTEST_FLAG(internal_run_death_test) flag if
+// the flag is specified; otherwise returns NULL.
+InternalRunDeathTestFlag* ParseInternalRunDeathTestFlag() {
+  if (GTEST_FLAG(internal_run_death_test) == "") return NULL;
+
+  // GTEST_HAS_DEATH_TEST implies that we have ::std::string, so we
+  // can use it here.
+  int line = -1;
+  int index = -1;
+  ::std::vector< ::std::string> fields;
+  SplitString(GTEST_FLAG(internal_run_death_test).c_str(), '|', &fields);
+  int write_fd = -1;
+
+# if GTEST_OS_WINDOWS
+
+  unsigned int parent_process_id = 0;
+  size_t write_handle_as_size_t = 0;
+  size_t event_handle_as_size_t = 0;
+
+  if (fields.size() != 6
+      || !ParseNaturalNumber(fields[1], &line)
+      || !ParseNaturalNumber(fields[2], &index)
+      || !ParseNaturalNumber(fields[3], &parent_process_id)
+      || !ParseNaturalNumber(fields[4], &write_handle_as_size_t)
+      || !ParseNaturalNumber(fields[5], &event_handle_as_size_t)) {
+    DeathTestAbort("Bad --gtest_internal_run_death_test flag: " +
+                   GTEST_FLAG(internal_run_death_test));
+  }
+  write_fd = GetStatusFileDescriptor(parent_process_id,
+                                     write_handle_as_size_t,
+                                     event_handle_as_size_t);
+# else
+
+  if (fields.size() != 4
+      || !ParseNaturalNumber(fields[1], &line)
+      || !ParseNaturalNumber(fields[2], &index)
+      || !ParseNaturalNumber(fields[3], &write_fd)) {
+    DeathTestAbort("Bad --gtest_internal_run_death_test flag: "
+        + GTEST_FLAG(internal_run_death_test));
+  }
+
+# endif  // GTEST_OS_WINDOWS
+
+  return new InternalRunDeathTestFlag(fields[0], line, index, write_fd);
+}
+
+}  // namespace internal
+
+#endif  // GTEST_HAS_DEATH_TEST
+
+}  // namespace testing
+// Copyright 2008, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Authors: keith.ray@gmail.com (Keith Ray)
+
+
+#include 
+
+#if GTEST_OS_WINDOWS_MOBILE
+# include 
+#elif GTEST_OS_WINDOWS
+# include 
+# include 
+#elif GTEST_OS_SYMBIAN
+// Symbian OpenC has PATH_MAX in sys/syslimits.h
+# include 
+#else
+# include 
+# include   // Some Linux distributions define PATH_MAX here.
+#endif  // GTEST_OS_WINDOWS_MOBILE
+
+#if GTEST_OS_WINDOWS
+# define GTEST_PATH_MAX_ _MAX_PATH
+#elif defined(PATH_MAX)
+# define GTEST_PATH_MAX_ PATH_MAX
+#elif defined(_XOPEN_PATH_MAX)
+# define GTEST_PATH_MAX_ _XOPEN_PATH_MAX
+#else
+# define GTEST_PATH_MAX_ _POSIX_PATH_MAX
+#endif  // GTEST_OS_WINDOWS
+
+
+namespace testing {
+namespace internal {
+
+#if GTEST_OS_WINDOWS
+// On Windows, '\\' is the standard path separator, but many tools and the
+// Windows API also accept '/' as an alternate path separator. Unless otherwise
+// noted, a file path can contain either kind of path separators, or a mixture
+// of them.
+const char kPathSeparator = '\\';
+const char kAlternatePathSeparator = '/';
+//const char kPathSeparatorString[] = "\\";
+const char kAlternatePathSeparatorString[] = "/";
+# if GTEST_OS_WINDOWS_MOBILE
+// Windows CE doesn't have a current directory. You should not use
+// the current directory in tests on Windows CE, but this at least
+// provides a reasonable fallback.
+const char kCurrentDirectoryString[] = "\\";
+// Windows CE doesn't define INVALID_FILE_ATTRIBUTES
+const DWORD kInvalidFileAttributes = 0xffffffff;
+# else
+const char kCurrentDirectoryString[] = ".\\";
+# endif  // GTEST_OS_WINDOWS_MOBILE
+#else
+const char kPathSeparator = '/';
+//const char kPathSeparatorString[] = "/";
+const char kCurrentDirectoryString[] = "./";
+#endif  // GTEST_OS_WINDOWS
+
+// Returns whether the given character is a valid path separator.
+static bool IsPathSeparator(char c) {
+#if GTEST_HAS_ALT_PATH_SEP_
+  return (c == kPathSeparator) || (c == kAlternatePathSeparator);
+#else
+  return c == kPathSeparator;
+#endif
+}
+
+// Returns the current working directory, or "" if unsuccessful.
+FilePath FilePath::GetCurrentDir() {
+#if GTEST_OS_WINDOWS_MOBILE
+  // Windows CE doesn't have a current directory, so we just return
+  // something reasonable.
+  return FilePath(kCurrentDirectoryString);
+#elif GTEST_OS_WINDOWS
+  char cwd[GTEST_PATH_MAX_ + 1] = { '\0' };
+  return FilePath(_getcwd(cwd, sizeof(cwd)) == NULL ? "" : cwd);
+#else
+  char cwd[GTEST_PATH_MAX_ + 1] = { '\0' };
+  return FilePath(getcwd(cwd, sizeof(cwd)) == NULL ? "" : cwd);
+#endif  // GTEST_OS_WINDOWS_MOBILE
+}
+
+// Returns a copy of the FilePath with the case-insensitive extension removed.
+// Example: FilePath("dir/file.exe").RemoveExtension("EXE") returns
+// FilePath("dir/file"). If a case-insensitive extension is not
+// found, returns a copy of the original FilePath.
+FilePath FilePath::RemoveExtension(const char* extension) const {
+  const std::string dot_extension = std::string(".") + extension;
+  if (String::EndsWithCaseInsensitive(pathname_, dot_extension)) {
+    return FilePath(pathname_.substr(
+        0, pathname_.length() - dot_extension.length()));
+  }
+  return *this;
+}
+
+// Returns a pointer to the last occurence of a valid path separator in
+// the FilePath. On Windows, for example, both '/' and '\' are valid path
+// separators. Returns NULL if no path separator was found.
+const char* FilePath::FindLastPathSeparator() const {
+  const char* const last_sep = strrchr(c_str(), kPathSeparator);
+#if GTEST_HAS_ALT_PATH_SEP_
+  const char* const last_alt_sep = strrchr(c_str(), kAlternatePathSeparator);
+  // Comparing two pointers of which only one is NULL is undefined.
+  if (last_alt_sep != NULL &&
+      (last_sep == NULL || last_alt_sep > last_sep)) {
+    return last_alt_sep;
+  }
+#endif
+  return last_sep;
+}
+
+// Returns a copy of the FilePath with the directory part removed.
+// Example: FilePath("path/to/file").RemoveDirectoryName() returns
+// FilePath("file"). If there is no directory part ("just_a_file"), it returns
+// the FilePath unmodified. If there is no file part ("just_a_dir/") it
+// returns an empty FilePath ("").
+// On Windows platform, '\' is the path separator, otherwise it is '/'.
+FilePath FilePath::RemoveDirectoryName() const {
+  const char* const last_sep = FindLastPathSeparator();
+  return last_sep ? FilePath(last_sep + 1) : *this;
+}
+
+// RemoveFileName returns the directory path with the filename removed.
+// Example: FilePath("path/to/file").RemoveFileName() returns "path/to/".
+// If the FilePath is "a_file" or "/a_file", RemoveFileName returns
+// FilePath("./") or, on Windows, FilePath(".\\"). If the filepath does
+// not have a file, like "just/a/dir/", it returns the FilePath unmodified.
+// On Windows platform, '\' is the path separator, otherwise it is '/'.
+FilePath FilePath::RemoveFileName() const {
+  const char* const last_sep = FindLastPathSeparator();
+  std::string dir;
+  if (last_sep) {
+    dir = std::string(c_str(), last_sep + 1 - c_str());
+  } else {
+    dir = kCurrentDirectoryString;
+  }
+  return FilePath(dir);
+}
+
+// Helper functions for naming files in a directory for xml output.
+
+// Given directory = "dir", base_name = "test", number = 0,
+// extension = "xml", returns "dir/test.xml". If number is greater
+// than zero (e.g., 12), returns "dir/test_12.xml".
+// On Windows platform, uses \ as the separator rather than /.
+FilePath FilePath::MakeFileName(const FilePath& directory,
+                                const FilePath& base_name,
+                                int number,
+                                const char* extension) {
+  std::string file;
+  if (number == 0) {
+    file = base_name.string() + "." + extension;
+  } else {
+    file = base_name.string() + "_" + StreamableToString(number)
+        + "." + extension;
+  }
+  return ConcatPaths(directory, FilePath(file));
+}
+
+// Given directory = "dir", relative_path = "test.xml", returns "dir/test.xml".
+// On Windows, uses \ as the separator rather than /.
+FilePath FilePath::ConcatPaths(const FilePath& directory,
+                               const FilePath& relative_path) {
+  if (directory.IsEmpty())
+    return relative_path;
+  const FilePath dir(directory.RemoveTrailingPathSeparator());
+  return FilePath(dir.string() + kPathSeparator + relative_path.string());
+}
+
+// Returns true if pathname describes something findable in the file-system,
+// either a file, directory, or whatever.
+bool FilePath::FileOrDirectoryExists() const {
+#if GTEST_OS_WINDOWS_MOBILE
+  LPCWSTR unicode = String::AnsiToUtf16(pathname_.c_str());
+  const DWORD attributes = GetFileAttributes(unicode);
+  delete [] unicode;
+  return attributes != kInvalidFileAttributes;
+#else
+  posix::StatStruct file_stat;
+  return posix::Stat(pathname_.c_str(), &file_stat) == 0;
+#endif  // GTEST_OS_WINDOWS_MOBILE
+}
+
+// Returns true if pathname describes a directory in the file-system
+// that exists.
+bool FilePath::DirectoryExists() const {
+  bool result = false;
+#if GTEST_OS_WINDOWS
+  // Don't strip off trailing separator if path is a root directory on
+  // Windows (like "C:\\").
+  const FilePath& path(IsRootDirectory() ? *this :
+                                           RemoveTrailingPathSeparator());
+#else
+  const FilePath& path(*this);
+#endif
+
+#if GTEST_OS_WINDOWS_MOBILE
+  LPCWSTR unicode = String::AnsiToUtf16(path.c_str());
+  const DWORD attributes = GetFileAttributes(unicode);
+  delete [] unicode;
+  if ((attributes != kInvalidFileAttributes) &&
+      (attributes & FILE_ATTRIBUTE_DIRECTORY)) {
+    result = true;
+  }
+#else
+  posix::StatStruct file_stat;
+  result = posix::Stat(path.c_str(), &file_stat) == 0 &&
+      posix::IsDir(file_stat);
+#endif  // GTEST_OS_WINDOWS_MOBILE
+
+  return result;
+}
+
+// Returns true if pathname describes a root directory. (Windows has one
+// root directory per disk drive.)
+bool FilePath::IsRootDirectory() const {
+#if GTEST_OS_WINDOWS
+  // TODO(wan@google.com): on Windows a network share like
+  // \\server\share can be a root directory, although it cannot be the
+  // current directory.  Handle this properly.
+  return pathname_.length() == 3 && IsAbsolutePath();
+#else
+  return pathname_.length() == 1 && IsPathSeparator(pathname_.c_str()[0]);
+#endif
+}
+
+// Returns true if pathname describes an absolute path.
+bool FilePath::IsAbsolutePath() const {
+  const char* const name = pathname_.c_str();
+#if GTEST_OS_WINDOWS
+  return pathname_.length() >= 3 &&
+     ((name[0] >= 'a' && name[0] <= 'z') ||
+      (name[0] >= 'A' && name[0] <= 'Z')) &&
+     name[1] == ':' &&
+     IsPathSeparator(name[2]);
+#else
+  return IsPathSeparator(name[0]);
+#endif
+}
+
+// Returns a pathname for a file that does not currently exist. The pathname
+// will be directory/base_name.extension or
+// directory/base_name_.extension if directory/base_name.extension
+// already exists. The number will be incremented until a pathname is found
+// that does not already exist.
+// Examples: 'dir/foo_test.xml' or 'dir/foo_test_1.xml'.
+// There could be a race condition if two or more processes are calling this
+// function at the same time -- they could both pick the same filename.
+FilePath FilePath::GenerateUniqueFileName(const FilePath& directory,
+                                          const FilePath& base_name,
+                                          const char* extension) {
+  FilePath full_pathname;
+  int number = 0;
+  do {
+    full_pathname.Set(MakeFileName(directory, base_name, number++, extension));
+  } while (full_pathname.FileOrDirectoryExists());
+  return full_pathname;
+}
+
+// Returns true if FilePath ends with a path separator, which indicates that
+// it is intended to represent a directory. Returns false otherwise.
+// This does NOT check that a directory (or file) actually exists.
+bool FilePath::IsDirectory() const {
+  return !pathname_.empty() &&
+         IsPathSeparator(pathname_.c_str()[pathname_.length() - 1]);
+}
+
+// Create directories so that path exists. Returns true if successful or if
+// the directories already exist; returns false if unable to create directories
+// for any reason.
+bool FilePath::CreateDirectoriesRecursively() const {
+  if (!this->IsDirectory()) {
+    return false;
+  }
+
+  if (pathname_.length() == 0 || this->DirectoryExists()) {
+    return true;
+  }
+
+  const FilePath parent(this->RemoveTrailingPathSeparator().RemoveFileName());
+  return parent.CreateDirectoriesRecursively() && this->CreateFolder();
+}
+
+// Create the directory so that path exists. Returns true if successful or
+// if the directory already exists; returns false if unable to create the
+// directory for any reason, including if the parent directory does not
+// exist. Not named "CreateDirectory" because that's a macro on Windows.
+bool FilePath::CreateFolder() const {
+#if GTEST_OS_WINDOWS_MOBILE
+  FilePath removed_sep(this->RemoveTrailingPathSeparator());
+  LPCWSTR unicode = String::AnsiToUtf16(removed_sep.c_str());
+  int result = CreateDirectory(unicode, NULL) ? 0 : -1;
+  delete [] unicode;
+#elif GTEST_OS_WINDOWS
+  int result = _mkdir(pathname_.c_str());
+#else
+  int result = mkdir(pathname_.c_str(), 0777);
+#endif  // GTEST_OS_WINDOWS_MOBILE
+
+  if (result == -1) {
+    return this->DirectoryExists();  // An error is OK if the directory exists.
+  }
+  return true;  // No error.
+}
+
+// If input name has a trailing separator character, remove it and return the
+// name, otherwise return the name string unmodified.
+// On Windows platform, uses \ as the separator, other platforms use /.
+FilePath FilePath::RemoveTrailingPathSeparator() const {
+  return IsDirectory()
+      ? FilePath(pathname_.substr(0, pathname_.length() - 1))
+      : *this;
+}
+
+// Removes any redundant separators that might be in the pathname.
+// For example, "bar///foo" becomes "bar/foo". Does not eliminate other
+// redundancies that might be in a pathname involving "." or "..".
+// TODO(wan@google.com): handle Windows network shares (e.g. \\server\share).
+void FilePath::Normalize() {
+  if (pathname_.c_str() == NULL) {
+    pathname_ = "";
+    return;
+  }
+  const char* src = pathname_.c_str();
+  char* const dest = new char[pathname_.length() + 1];
+  char* dest_ptr = dest;
+  memset(dest_ptr, 0, pathname_.length() + 1);
+
+  while (*src != '\0') {
+    *dest_ptr = *src;
+    if (!IsPathSeparator(*src)) {
+      src++;
+    } else {
+#if GTEST_HAS_ALT_PATH_SEP_
+      if (*dest_ptr == kAlternatePathSeparator) {
+        *dest_ptr = kPathSeparator;
+      }
+#endif
+      while (IsPathSeparator(*src))
+        src++;
+    }
+    dest_ptr++;
+  }
+  *dest_ptr = '\0';
+  pathname_ = dest;
+  delete[] dest;
+}
+
+}  // namespace internal
+}  // namespace testing
+// Copyright 2008, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+
+
+#include 
+#include 
+#include 
+#include 
+
+#if GTEST_OS_WINDOWS_MOBILE
+# include   // For TerminateProcess()
+#elif GTEST_OS_WINDOWS
+# include 
+# include 
+#else
+# include 
+#endif  // GTEST_OS_WINDOWS_MOBILE
+
+#if GTEST_OS_MAC
+# include 
+# include 
+# include 
+#endif  // GTEST_OS_MAC
+
+#if GTEST_OS_QNX
+# include 
+# include 
+#endif  // GTEST_OS_QNX
+
+
+// Indicates that this translation unit is part of Google Test's
+// implementation.  It must come before gtest-internal-inl.h is
+// included, or there will be a compiler error.  This trick is to
+// prevent a user from accidentally including gtest-internal-inl.h in
+// his code.
+#define GTEST_IMPLEMENTATION_ 1
+#undef GTEST_IMPLEMENTATION_
+
+namespace testing {
+namespace internal {
+
+#if defined(_MSC_VER) || defined(__BORLANDC__)
+// MSVC and C++Builder do not provide a definition of STDERR_FILENO.
+const int kStdOutFileno = 1;
+const int kStdErrFileno = 2;
+#else
+const int kStdOutFileno = STDOUT_FILENO;
+const int kStdErrFileno = STDERR_FILENO;
+#endif  // _MSC_VER
+
+#if GTEST_OS_MAC
+
+// Returns the number of threads running in the process, or 0 to indicate that
+// we cannot detect it.
+size_t GetThreadCount() {
+  const task_t task = mach_task_self();
+  mach_msg_type_number_t thread_count;
+  thread_act_array_t thread_list;
+  const kern_return_t status = task_threads(task, &thread_list, &thread_count);
+  if (status == KERN_SUCCESS) {
+    // task_threads allocates resources in thread_list and we need to free them
+    // to avoid leaks.
+    vm_deallocate(task,
+                  reinterpret_cast(thread_list),
+                  sizeof(thread_t) * thread_count);
+    return static_cast(thread_count);
+  } else {
+    return 0;
+  }
+}
+
+#elif GTEST_OS_QNX
+
+// Returns the number of threads running in the process, or 0 to indicate that
+// we cannot detect it.
+size_t GetThreadCount() {
+  const int fd = open("/proc/self/as", O_RDONLY);
+  if (fd < 0) {
+    return 0;
+  }
+  procfs_info process_info;
+  const int status =
+      devctl(fd, DCMD_PROC_INFO, &process_info, sizeof(process_info), NULL);
+  close(fd);
+  if (status == EOK) {
+    return static_cast(process_info.num_threads);
+  } else {
+    return 0;
+  }
+}
+
+#else
+
+size_t GetThreadCount() {
+  // There's no portable way to detect the number of threads, so we just
+  // return 0 to indicate that we cannot detect it.
+  return 0;
+}
+
+#endif  // GTEST_OS_MAC
+
+#if GTEST_USES_POSIX_RE
+
+// Implements RE.  Currently only needed for death tests.
+
+RE::~RE() {
+  if (is_valid_) {
+    // regfree'ing an invalid regex might crash because the content
+    // of the regex is undefined. Since the regex's are essentially
+    // the same, one cannot be valid (or invalid) without the other
+    // being so too.
+    regfree(&partial_regex_);
+    regfree(&full_regex_);
+  }
+  free(const_cast(pattern_));
+}
+
+// Returns true iff regular expression re matches the entire str.
+bool RE::FullMatch(const char* str, const RE& re) {
+  if (!re.is_valid_) return false;
+
+  regmatch_t match;
+  return regexec(&re.full_regex_, str, 1, &match, 0) == 0;
+}
+
+// Returns true iff regular expression re matches a substring of str
+// (including str itself).
+bool RE::PartialMatch(const char* str, const RE& re) {
+  if (!re.is_valid_) return false;
+
+  regmatch_t match;
+  return regexec(&re.partial_regex_, str, 1, &match, 0) == 0;
+}
+
+// Initializes an RE from its string representation.
+void RE::Init(const char* regex) {
+  pattern_ = posix::StrDup(regex);
+
+  // Reserves enough bytes to hold the regular expression used for a
+  // full match.
+  const size_t full_regex_len = strlen(regex) + 10;
+  char* const full_pattern = new char[full_regex_len];
+
+  snprintf(full_pattern, full_regex_len, "^(%s)$", regex);
+  is_valid_ = regcomp(&full_regex_, full_pattern, REG_EXTENDED) == 0;
+  // We want to call regcomp(&partial_regex_, ...) even if the
+  // previous expression returns false.  Otherwise partial_regex_ may
+  // not be properly initialized can may cause trouble when it's
+  // freed.
+  //
+  // Some implementation of POSIX regex (e.g. on at least some
+  // versions of Cygwin) doesn't accept the empty string as a valid
+  // regex.  We change it to an equivalent form "()" to be safe.
+  if (is_valid_) {
+    const char* const partial_regex = (*regex == '\0') ? "()" : regex;
+    is_valid_ = regcomp(&partial_regex_, partial_regex, REG_EXTENDED) == 0;
+  }
+  EXPECT_TRUE(is_valid_)
+      << "Regular expression \"" << regex
+      << "\" is not a valid POSIX Extended regular expression.";
+
+  delete[] full_pattern;
+}
+
+#elif GTEST_USES_SIMPLE_RE
+
+// Returns true iff ch appears anywhere in str (excluding the
+// terminating '\0' character).
+bool IsInSet(char ch, const char* str) {
+  return ch != '\0' && strchr(str, ch) != NULL;
+}
+
+// Returns true iff ch belongs to the given classification.  Unlike
+// similar functions in , these aren't affected by the
+// current locale.
+bool IsAsciiDigit(char ch) { return '0' <= ch && ch <= '9'; }
+bool IsAsciiPunct(char ch) {
+  return IsInSet(ch, "^-!\"#$%&'()*+,./:;<=>?@[\\]_`{|}~");
+}
+bool IsRepeat(char ch) { return IsInSet(ch, "?*+"); }
+bool IsAsciiWhiteSpace(char ch) { return IsInSet(ch, " \f\n\r\t\v"); }
+bool IsAsciiWordChar(char ch) {
+  return ('a' <= ch && ch <= 'z') || ('A' <= ch && ch <= 'Z') ||
+      ('0' <= ch && ch <= '9') || ch == '_';
+}
+
+// Returns true iff "\\c" is a supported escape sequence.
+bool IsValidEscape(char c) {
+  return (IsAsciiPunct(c) || IsInSet(c, "dDfnrsStvwW"));
+}
+
+// Returns true iff the given atom (specified by escaped and pattern)
+// matches ch.  The result is undefined if the atom is invalid.
+bool AtomMatchesChar(bool escaped, char pattern_char, char ch) {
+  if (escaped) {  // "\\p" where p is pattern_char.
+    switch (pattern_char) {
+      case 'd': return IsAsciiDigit(ch);
+      case 'D': return !IsAsciiDigit(ch);
+      case 'f': return ch == '\f';
+      case 'n': return ch == '\n';
+      case 'r': return ch == '\r';
+      case 's': return IsAsciiWhiteSpace(ch);
+      case 'S': return !IsAsciiWhiteSpace(ch);
+      case 't': return ch == '\t';
+      case 'v': return ch == '\v';
+      case 'w': return IsAsciiWordChar(ch);
+      case 'W': return !IsAsciiWordChar(ch);
+    }
+    return IsAsciiPunct(pattern_char) && pattern_char == ch;
+  }
+
+  return (pattern_char == '.' && ch != '\n') || pattern_char == ch;
+}
+
+// Helper function used by ValidateRegex() to format error messages.
+std::string FormatRegexSyntaxError(const char* regex, int index) {
+  return (Message() << "Syntax error at index " << index
+          << " in simple regular expression \"" << regex << "\": ").GetString();
+}
+
+// Generates non-fatal failures and returns false if regex is invalid;
+// otherwise returns true.
+bool ValidateRegex(const char* regex) {
+  if (regex == NULL) {
+    // TODO(wan@google.com): fix the source file location in the
+    // assertion failures to match where the regex is used in user
+    // code.
+    ADD_FAILURE() << "NULL is not a valid simple regular expression.";
+    return false;
+  }
+
+  bool is_valid = true;
+
+  // True iff ?, *, or + can follow the previous atom.
+  bool prev_repeatable = false;
+  for (int i = 0; regex[i]; i++) {
+    if (regex[i] == '\\') {  // An escape sequence
+      i++;
+      if (regex[i] == '\0') {
+        ADD_FAILURE() << FormatRegexSyntaxError(regex, i - 1)
+                      << "'\\' cannot appear at the end.";
+        return false;
+      }
+
+      if (!IsValidEscape(regex[i])) {
+        ADD_FAILURE() << FormatRegexSyntaxError(regex, i - 1)
+                      << "invalid escape sequence \"\\" << regex[i] << "\".";
+        is_valid = false;
+      }
+      prev_repeatable = true;
+    } else {  // Not an escape sequence.
+      const char ch = regex[i];
+
+      if (ch == '^' && i > 0) {
+        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
+                      << "'^' can only appear at the beginning.";
+        is_valid = false;
+      } else if (ch == '$' && regex[i + 1] != '\0') {
+        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
+                      << "'$' can only appear at the end.";
+        is_valid = false;
+      } else if (IsInSet(ch, "()[]{}|")) {
+        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
+                      << "'" << ch << "' is unsupported.";
+        is_valid = false;
+      } else if (IsRepeat(ch) && !prev_repeatable) {
+        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
+                      << "'" << ch << "' can only follow a repeatable token.";
+        is_valid = false;
+      }
+
+      prev_repeatable = !IsInSet(ch, "^$?*+");
+    }
+  }
+
+  return is_valid;
+}
+
+// Matches a repeated regex atom followed by a valid simple regular
+// expression.  The regex atom is defined as c if escaped is false,
+// or \c otherwise.  repeat is the repetition meta character (?, *,
+// or +).  The behavior is undefined if str contains too many
+// characters to be indexable by size_t, in which case the test will
+// probably time out anyway.  We are fine with this limitation as
+// std::string has it too.
+bool MatchRepetitionAndRegexAtHead(
+    bool escaped, char c, char repeat, const char* regex,
+    const char* str) {
+  const size_t min_count = (repeat == '+') ? 1 : 0;
+  const size_t max_count = (repeat == '?') ? 1 :
+      static_cast(-1) - 1;
+  // We cannot call numeric_limits::max() as it conflicts with the
+  // max() macro on Windows.
+
+  for (size_t i = 0; i <= max_count; ++i) {
+    // We know that the atom matches each of the first i characters in str.
+    if (i >= min_count && MatchRegexAtHead(regex, str + i)) {
+      // We have enough matches at the head, and the tail matches too.
+      // Since we only care about *whether* the pattern matches str
+      // (as opposed to *how* it matches), there is no need to find a
+      // greedy match.
+      return true;
+    }
+    if (str[i] == '\0' || !AtomMatchesChar(escaped, c, str[i]))
+      return false;
+  }
+  return false;
+}
+
+// Returns true iff regex matches a prefix of str.  regex must be a
+// valid simple regular expression and not start with "^", or the
+// result is undefined.
+bool MatchRegexAtHead(const char* regex, const char* str) {
+  if (*regex == '\0')  // An empty regex matches a prefix of anything.
+    return true;
+
+  // "$" only matches the end of a string.  Note that regex being
+  // valid guarantees that there's nothing after "$" in it.
+  if (*regex == '$')
+    return *str == '\0';
+
+  // Is the first thing in regex an escape sequence?
+  const bool escaped = *regex == '\\';
+  if (escaped)
+    ++regex;
+  if (IsRepeat(regex[1])) {
+    // MatchRepetitionAndRegexAtHead() calls MatchRegexAtHead(), so
+    // here's an indirect recursion.  It terminates as the regex gets
+    // shorter in each recursion.
+    return MatchRepetitionAndRegexAtHead(
+        escaped, regex[0], regex[1], regex + 2, str);
+  } else {
+    // regex isn't empty, isn't "$", and doesn't start with a
+    // repetition.  We match the first atom of regex with the first
+    // character of str and recurse.
+    return (*str != '\0') && AtomMatchesChar(escaped, *regex, *str) &&
+        MatchRegexAtHead(regex + 1, str + 1);
+  }
+}
+
+// Returns true iff regex matches any substring of str.  regex must be
+// a valid simple regular expression, or the result is undefined.
+//
+// The algorithm is recursive, but the recursion depth doesn't exceed
+// the regex length, so we won't need to worry about running out of
+// stack space normally.  In rare cases the time complexity can be
+// exponential with respect to the regex length + the string length,
+// but usually it's must faster (often close to linear).
+bool MatchRegexAnywhere(const char* regex, const char* str) {
+  if (regex == NULL || str == NULL)
+    return false;
+
+  if (*regex == '^')
+    return MatchRegexAtHead(regex + 1, str);
+
+  // A successful match can be anywhere in str.
+  do {
+    if (MatchRegexAtHead(regex, str))
+      return true;
+  } while (*str++ != '\0');
+  return false;
+}
+
+// Implements the RE class.
+
+RE::~RE() {
+  free(const_cast(pattern_));
+  free(const_cast(full_pattern_));
+}
+
+// Returns true iff regular expression re matches the entire str.
+bool RE::FullMatch(const char* str, const RE& re) {
+  return re.is_valid_ && MatchRegexAnywhere(re.full_pattern_, str);
+}
+
+// Returns true iff regular expression re matches a substring of str
+// (including str itself).
+bool RE::PartialMatch(const char* str, const RE& re) {
+  return re.is_valid_ && MatchRegexAnywhere(re.pattern_, str);
+}
+
+// Initializes an RE from its string representation.
+void RE::Init(const char* regex) {
+  pattern_ = full_pattern_ = NULL;
+  if (regex != NULL) {
+    pattern_ = posix::StrDup(regex);
+  }
+
+  is_valid_ = ValidateRegex(regex);
+  if (!is_valid_) {
+    // No need to calculate the full pattern when the regex is invalid.
+    return;
+  }
+
+  const size_t len = strlen(regex);
+  // Reserves enough bytes to hold the regular expression used for a
+  // full match: we need space to prepend a '^', append a '$', and
+  // terminate the string with '\0'.
+  char* buffer = static_cast(malloc(len + 3));
+  full_pattern_ = buffer;
+
+  if (*regex != '^')
+    *buffer++ = '^';  // Makes sure full_pattern_ starts with '^'.
+
+  // We don't use snprintf or strncpy, as they trigger a warning when
+  // compiled with VC++ 8.0.
+  memcpy(buffer, regex, len);
+  buffer += len;
+
+  if (len == 0 || regex[len - 1] != '$')
+    *buffer++ = '$';  // Makes sure full_pattern_ ends with '$'.
+
+  *buffer = '\0';
+}
+
+#endif  // GTEST_USES_POSIX_RE
+
+const char kUnknownFile[] = "unknown file";
+
+// Formats a source file path and a line number as they would appear
+// in an error message from the compiler used to compile this code.
+GTEST_API_ ::std::string FormatFileLocation(const char* file, int line) {
+  const std::string file_name(file == NULL ? kUnknownFile : file);
+
+  if (line < 0) {
+    return file_name + ":";
+  }
+#ifdef _MSC_VER
+  return file_name + "(" + StreamableToString(line) + "):";
+#else
+  return file_name + ":" + StreamableToString(line) + ":";
+#endif  // _MSC_VER
+}
+
+// Formats a file location for compiler-independent XML output.
+// Although this function is not platform dependent, we put it next to
+// FormatFileLocation in order to contrast the two functions.
+// Note that FormatCompilerIndependentFileLocation() does NOT append colon
+// to the file location it produces, unlike FormatFileLocation().
+GTEST_API_ ::std::string FormatCompilerIndependentFileLocation(
+    const char* file, int line) {
+  const std::string file_name(file == NULL ? kUnknownFile : file);
+
+  if (line < 0)
+    return file_name;
+  else
+    return file_name + ":" + StreamableToString(line);
+}
+
+
+GTestLog::GTestLog(GTestLogSeverity severity, const char* file, int line)
+    : severity_(severity) {
+  const char* const marker =
+      severity == GTEST_INFO ?    "[  INFO ]" :
+      severity == GTEST_WARNING ? "[WARNING]" :
+      severity == GTEST_ERROR ?   "[ ERROR ]" : "[ FATAL ]";
+  GetStream() << ::std::endl << marker << " "
+              << FormatFileLocation(file, line).c_str() << ": ";
+}
+
+// Flushes the buffers and, if severity is GTEST_FATAL, aborts the program.
+GTestLog::~GTestLog() {
+  GetStream() << ::std::endl;
+  if (severity_ == GTEST_FATAL) {
+    fflush(stderr);
+    posix::Abort();
+  }
+}
+// Disable Microsoft deprecation warnings for POSIX functions called from
+// this class (creat, dup, dup2, and close)
+#ifdef _MSC_VER
+# pragma warning(push)
+# pragma warning(disable: 4996)
+#endif  // _MSC_VER
+
+#if GTEST_HAS_STREAM_REDIRECTION
+
+// Object that captures an output stream (stdout/stderr).
+class CapturedStream {
+ public:
+  // The ctor redirects the stream to a temporary file.
+  explicit CapturedStream(int fd) : fd_(fd), uncaptured_fd_(dup(fd)) {
+# if GTEST_OS_WINDOWS
+    char temp_dir_path[MAX_PATH + 1] = { '\0' };  // NOLINT
+    char temp_file_path[MAX_PATH + 1] = { '\0' };  // NOLINT
+
+    ::GetTempPathA(sizeof(temp_dir_path), temp_dir_path);
+    const UINT success = ::GetTempFileNameA(temp_dir_path,
+                                            "gtest_redir",
+                                            0,  // Generate unique file name.
+                                            temp_file_path);
+    GTEST_CHECK_(success != 0)
+        << "Unable to create a temporary file in " << temp_dir_path;
+    const int captured_fd = creat(temp_file_path, _S_IREAD | _S_IWRITE);
+    GTEST_CHECK_(captured_fd != -1) << "Unable to open temporary file "
+                                    << temp_file_path;
+    filename_ = temp_file_path;
+# else
+    // There's no guarantee that a test has write access to the current
+    // directory, so we create the temporary file in the /tmp directory
+    // instead. We use /tmp on most systems, and /sdcard on Android.
+    // That's because Android doesn't have /tmp.
+#  if GTEST_OS_LINUX_ANDROID
+    // Note: Android applications are expected to call the framework's
+    // Context.getExternalStorageDirectory() method through JNI to get
+    // the location of the world-writable SD Card directory. However,
+    // this requires a Context handle, which cannot be retrieved
+    // globally from native code. Doing so also precludes running the
+    // code as part of a regular standalone executable, which doesn't
+    // run in a Dalvik process (e.g. when running it through 'adb shell').
+    //
+    // The location /sdcard is directly accessible from native code
+    // and is the only location (unofficially) supported by the Android
+    // team. It's generally a symlink to the real SD Card mount point
+    // which can be /mnt/sdcard, /mnt/sdcard0, /system/media/sdcard, or
+    // other OEM-customized locations. Never rely on these, and always
+    // use /sdcard.
+    char name_template[] = "/sdcard/gtest_captured_stream.XXXXXX";
+#  else
+    char name_template[] = "/tmp/captured_stream.XXXXXX";
+#  endif  // GTEST_OS_LINUX_ANDROID
+    const int captured_fd = mkstemp(name_template);
+    filename_ = name_template;
+# endif  // GTEST_OS_WINDOWS
+    fflush(NULL);
+    dup2(captured_fd, fd_);
+    close(captured_fd);
+  }
+
+  ~CapturedStream() {
+    remove(filename_.c_str());
+  }
+
+  std::string GetCapturedString() {
+    if (uncaptured_fd_ != -1) {
+      // Restores the original stream.
+      fflush(NULL);
+      dup2(uncaptured_fd_, fd_);
+      close(uncaptured_fd_);
+      uncaptured_fd_ = -1;
+    }
+
+    FILE* const file = posix::FOpen(filename_.c_str(), "r");
+    const std::string content = ReadEntireFile(file);
+    posix::FClose(file);
+    return content;
+  }
+
+ private:
+  // Reads the entire content of a file as an std::string.
+  static std::string ReadEntireFile(FILE* file);
+
+  // Returns the size (in bytes) of a file.
+  static size_t GetFileSize(FILE* file);
+
+  const int fd_;  // A stream to capture.
+  int uncaptured_fd_;
+  // Name of the temporary file holding the stderr output.
+  ::std::string filename_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(CapturedStream);
+};
+
+// Returns the size (in bytes) of a file.
+size_t CapturedStream::GetFileSize(FILE* file) {
+  fseek(file, 0, SEEK_END);
+  return static_cast(ftell(file));
+}
+
+// Reads the entire content of a file as a string.
+std::string CapturedStream::ReadEntireFile(FILE* file) {
+  const size_t file_size = GetFileSize(file);
+  char* const buffer = new char[file_size];
+
+  size_t bytes_last_read = 0;  // # of bytes read in the last fread()
+  size_t bytes_read = 0;       // # of bytes read so far
+
+  fseek(file, 0, SEEK_SET);
+
+  // Keeps reading the file until we cannot read further or the
+  // pre-determined file size is reached.
+  do {
+    bytes_last_read = fread(buffer+bytes_read, 1, file_size-bytes_read, file);
+    bytes_read += bytes_last_read;
+  } while (bytes_last_read > 0 && bytes_read < file_size);
+
+  const std::string content(buffer, bytes_read);
+  delete[] buffer;
+
+  return content;
+}
+
+# ifdef _MSC_VER
+#  pragma warning(pop)
+# endif  // _MSC_VER
+
+static CapturedStream* g_captured_stderr = NULL;
+static CapturedStream* g_captured_stdout = NULL;
+
+// Starts capturing an output stream (stdout/stderr).
+void CaptureStream(int fd, const char* stream_name, CapturedStream** stream) {
+  if (*stream != NULL) {
+    GTEST_LOG_(FATAL) << "Only one " << stream_name
+                      << " capturer can exist at a time.";
+  }
+  *stream = new CapturedStream(fd);
+}
+
+// Stops capturing the output stream and returns the captured string.
+std::string GetCapturedStream(CapturedStream** captured_stream) {
+  const std::string content = (*captured_stream)->GetCapturedString();
+
+  delete *captured_stream;
+  *captured_stream = NULL;
+
+  return content;
+}
+
+// Starts capturing stdout.
+void CaptureStdout() {
+  CaptureStream(kStdOutFileno, "stdout", &g_captured_stdout);
+}
+
+// Starts capturing stderr.
+void CaptureStderr() {
+  CaptureStream(kStdErrFileno, "stderr", &g_captured_stderr);
+}
+
+// Stops capturing stdout and returns the captured string.
+std::string GetCapturedStdout() {
+  return GetCapturedStream(&g_captured_stdout);
+}
+
+// Stops capturing stderr and returns the captured string.
+std::string GetCapturedStderr() {
+  return GetCapturedStream(&g_captured_stderr);
+}
+
+#endif  // GTEST_HAS_STREAM_REDIRECTION
+
+#if GTEST_HAS_DEATH_TEST
+
+// A copy of all command line arguments.  Set by InitGoogleTest().
+::std::vector g_argvs;
+
+static const ::std::vector* g_injected_test_argvs =
+                                        NULL;  // Owned.
+
+void SetInjectableArgvs(const ::std::vector* argvs) {
+  if (g_injected_test_argvs != argvs)
+    delete g_injected_test_argvs;
+  g_injected_test_argvs = argvs;
+}
+
+const ::std::vector& GetInjectableArgvs() {
+  if (g_injected_test_argvs != NULL) {
+    return *g_injected_test_argvs;
+  }
+  return g_argvs;
+}
+#endif  // GTEST_HAS_DEATH_TEST
+
+#if GTEST_OS_WINDOWS_MOBILE
+namespace posix {
+void Abort() {
+  DebugBreak();
+  TerminateProcess(GetCurrentProcess(), 1);
+}
+}  // namespace posix
+#endif  // GTEST_OS_WINDOWS_MOBILE
+
+// Returns the name of the environment variable corresponding to the
+// given flag.  For example, FlagToEnvVar("foo") will return
+// "GTEST_FOO" in the open-source version.
+static std::string FlagToEnvVar(const char* flag) {
+  const std::string full_flag =
+      (Message() << GTEST_FLAG_PREFIX_ << flag).GetString();
+
+  Message env_var;
+  for (size_t i = 0; i != full_flag.length(); i++) {
+    env_var << ToUpper(full_flag.c_str()[i]);
+  }
+
+  return env_var.GetString();
+}
+
+// Parses 'str' for a 32-bit signed integer.  If successful, writes
+// the result to *value and returns true; otherwise leaves *value
+// unchanged and returns false.
+bool ParseInt32(const Message& src_text, const char* str, Int32* value) {
+  // Parses the environment variable as a decimal integer.
+  char* end = NULL;
+  const long long_value = strtol(str, &end, 10);  // NOLINT
+
+  // Has strtol() consumed all characters in the string?
+  if (*end != '\0') {
+    // No - an invalid character was encountered.
+    Message msg;
+    msg << "WARNING: " << src_text
+        << " is expected to be a 32-bit integer, but actually"
+        << " has value \"" << str << "\".\n";
+    printf("%s", msg.GetString().c_str());
+    fflush(stdout);
+    return false;
+  }
+
+  // Is the parsed value in the range of an Int32?
+  const Int32 result = static_cast(long_value);
+  if (long_value == LONG_MAX || long_value == LONG_MIN ||
+      // The parsed value overflows as a long.  (strtol() returns
+      // LONG_MAX or LONG_MIN when the input overflows.)
+      result != long_value
+      // The parsed value overflows as an Int32.
+      ) {
+    Message msg;
+    msg << "WARNING: " << src_text
+        << " is expected to be a 32-bit integer, but actually"
+        << " has value " << str << ", which overflows.\n";
+    printf("%s", msg.GetString().c_str());
+    fflush(stdout);
+    return false;
+  }
+
+  *value = result;
+  return true;
+}
+
+// Reads and returns the Boolean environment variable corresponding to
+// the given flag; if it's not set, returns default_value.
+//
+// The value is considered true iff it's not "0".
+bool BoolFromGTestEnv(const char* flag, bool default_value) {
+  const std::string env_var = FlagToEnvVar(flag);
+  const char* const string_value = posix::GetEnv(env_var.c_str());
+  return string_value == NULL ?
+      default_value : strcmp(string_value, "0") != 0;
+}
+
+// Reads and returns a 32-bit integer stored in the environment
+// variable corresponding to the given flag; if it isn't set or
+// doesn't represent a valid 32-bit integer, returns default_value.
+Int32 Int32FromGTestEnv(const char* flag, Int32 default_value) {
+  const std::string env_var = FlagToEnvVar(flag);
+  const char* const string_value = posix::GetEnv(env_var.c_str());
+  if (string_value == NULL) {
+    // The environment variable is not set.
+    return default_value;
+  }
+
+  Int32 result = default_value;
+  if (!ParseInt32(Message() << "Environment variable " << env_var,
+                  string_value, &result)) {
+    printf("The default value %s is used.\n",
+           (Message() << default_value).GetString().c_str());
+    fflush(stdout);
+    return default_value;
+  }
+
+  return result;
+}
+
+// Reads and returns the string environment variable corresponding to
+// the given flag; if it's not set, returns default_value.
+const char* StringFromGTestEnv(const char* flag, const char* default_value) {
+  const std::string env_var = FlagToEnvVar(flag);
+  const char* const value = posix::GetEnv(env_var.c_str());
+  return value == NULL ? default_value : value;
+}
+
+}  // namespace internal
+}  // namespace testing
+// Copyright 2007, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+
+// Google Test - The Google C++ Testing Framework
+//
+// This file implements a universal value printer that can print a
+// value of any type T:
+//
+//   void ::testing::internal::UniversalPrinter::Print(value, ostream_ptr);
+//
+// It uses the << operator when possible, and prints the bytes in the
+// object otherwise.  A user can override its behavior for a class
+// type Foo by defining either operator<<(::std::ostream&, const Foo&)
+// or void PrintTo(const Foo&, ::std::ostream*) in the namespace that
+// defines Foo.
+
+#include 
+#include 
+#include   // NOLINT
+#include 
+
+namespace testing {
+
+namespace {
+
+using ::std::ostream;
+
+// Prints a segment of bytes in the given object.
+void PrintByteSegmentInObjectTo(const unsigned char* obj_bytes, size_t start,
+                                size_t count, ostream* os) {
+  char text[5] = "";
+  for (size_t i = 0; i != count; i++) {
+    const size_t j = start + i;
+    if (i != 0) {
+      // Organizes the bytes into groups of 2 for easy parsing by
+      // human.
+      if ((j % 2) == 0)
+        *os << ' ';
+      else
+        *os << '-';
+    }
+    GTEST_SNPRINTF_(text, sizeof(text), "%02X", obj_bytes[j]);
+    *os << text;
+  }
+}
+
+// Prints the bytes in the given value to the given ostream.
+void PrintBytesInObjectToImpl(const unsigned char* obj_bytes, size_t count,
+                              ostream* os) {
+  // Tells the user how big the object is.
+  *os << count << "-byte object <";
+
+  const size_t kThreshold = 132;
+  const size_t kChunkSize = 64;
+  // If the object size is bigger than kThreshold, we'll have to omit
+  // some details by printing only the first and the last kChunkSize
+  // bytes.
+  // TODO(wan): let the user control the threshold using a flag.
+  if (count < kThreshold) {
+    PrintByteSegmentInObjectTo(obj_bytes, 0, count, os);
+  } else {
+    PrintByteSegmentInObjectTo(obj_bytes, 0, kChunkSize, os);
+    *os << " ... ";
+    // Rounds up to 2-byte boundary.
+    const size_t resume_pos = (count - kChunkSize + 1)/2*2;
+    PrintByteSegmentInObjectTo(obj_bytes, resume_pos, count - resume_pos, os);
+  }
+  *os << ">";
+}
+
+}  // namespace
+
+namespace internal2 {
+
+// Delegates to PrintBytesInObjectToImpl() to print the bytes in the
+// given object.  The delegation simplifies the implementation, which
+// uses the << operator and thus is easier done outside of the
+// ::testing::internal namespace, which contains a << operator that
+// sometimes conflicts with the one in STL.
+void PrintBytesInObjectTo(const unsigned char* obj_bytes, size_t count,
+                          ostream* os) {
+  PrintBytesInObjectToImpl(obj_bytes, count, os);
+}
+
+}  // namespace internal2
+
+namespace internal {
+
+// Depending on the value of a char (or wchar_t), we print it in one
+// of three formats:
+//   - as is if it's a printable ASCII (e.g. 'a', '2', ' '),
+//   - as a hexidecimal escape sequence (e.g. '\x7F'), or
+//   - as a special escape sequence (e.g. '\r', '\n').
+enum CharFormat {
+  kAsIs,
+  kHexEscape,
+  kSpecialEscape
+};
+
+// Returns true if c is a printable ASCII character.  We test the
+// value of c directly instead of calling isprint(), which is buggy on
+// Windows Mobile.
+inline bool IsPrintableAscii(wchar_t c) {
+  return 0x20 <= c && c <= 0x7E;
+}
+
+// Prints a wide or narrow char c as a character literal without the
+// quotes, escaping it when necessary; returns how c was formatted.
+// The template argument UnsignedChar is the unsigned version of Char,
+// which is the type of c.
+template 
+static CharFormat PrintAsCharLiteralTo(Char c, ostream* os) {
+  switch (static_cast(c)) {
+    case L'\0':
+      *os << "\\0";
+      break;
+    case L'\'':
+      *os << "\\'";
+      break;
+    case L'\\':
+      *os << "\\\\";
+      break;
+    case L'\a':
+      *os << "\\a";
+      break;
+    case L'\b':
+      *os << "\\b";
+      break;
+    case L'\f':
+      *os << "\\f";
+      break;
+    case L'\n':
+      *os << "\\n";
+      break;
+    case L'\r':
+      *os << "\\r";
+      break;
+    case L'\t':
+      *os << "\\t";
+      break;
+    case L'\v':
+      *os << "\\v";
+      break;
+    default:
+      if (IsPrintableAscii(c)) {
+        *os << static_cast(c);
+        return kAsIs;
+      } else {
+        *os << "\\x" + String::FormatHexInt(static_cast(c));
+        return kHexEscape;
+      }
+  }
+  return kSpecialEscape;
+}
+
+// Prints a wchar_t c as if it's part of a string literal, escaping it when
+// necessary; returns how c was formatted.
+static CharFormat PrintAsStringLiteralTo(wchar_t c, ostream* os) {
+  switch (c) {
+    case L'\'':
+      *os << "'";
+      return kAsIs;
+    case L'"':
+      *os << "\\\"";
+      return kSpecialEscape;
+    default:
+      return PrintAsCharLiteralTo(c, os);
+  }
+}
+
+// Prints a char c as if it's part of a string literal, escaping it when
+// necessary; returns how c was formatted.
+static CharFormat PrintAsStringLiteralTo(char c, ostream* os) {
+  return PrintAsStringLiteralTo(
+      static_cast(static_cast(c)), os);
+}
+
+// Prints a wide or narrow character c and its code.  '\0' is printed
+// as "'\\0'", other unprintable characters are also properly escaped
+// using the standard C++ escape sequence.  The template argument
+// UnsignedChar is the unsigned version of Char, which is the type of c.
+template 
+void PrintCharAndCodeTo(Char c, ostream* os) {
+  // First, print c as a literal in the most readable form we can find.
+  *os << ((sizeof(c) > 1) ? "L'" : "'");
+  const CharFormat format = PrintAsCharLiteralTo(c, os);
+  *os << "'";
+
+  // To aid user debugging, we also print c's code in decimal, unless
+  // it's 0 (in which case c was printed as '\\0', making the code
+  // obvious).
+  if (c == 0)
+    return;
+  *os << " (" << static_cast(c);
+
+  // For more convenience, we print c's code again in hexidecimal,
+  // unless c was already printed in the form '\x##' or the code is in
+  // [1, 9].
+  if (format == kHexEscape || (1 <= c && c <= 9)) {
+    // Do nothing.
+  } else {
+    *os << ", 0x" << String::FormatHexInt(static_cast(c));
+  }
+  *os << ")";
+}
+
+void PrintTo(unsigned char c, ::std::ostream* os) {
+  PrintCharAndCodeTo(c, os);
+}
+void PrintTo(signed char c, ::std::ostream* os) {
+  PrintCharAndCodeTo(c, os);
+}
+
+// Prints a wchar_t as a symbol if it is printable or as its internal
+// code otherwise and also as its code.  L'\0' is printed as "L'\\0'".
+void PrintTo(wchar_t wc, ostream* os) {
+  PrintCharAndCodeTo(wc, os);
+}
+
+// Prints the given array of characters to the ostream.  CharType must be either
+// char or wchar_t.
+// The array starts at begin, the length is len, it may include '\0' characters
+// and may not be NUL-terminated.
+template 
+static void PrintCharsAsStringTo(
+    const CharType* begin, size_t len, ostream* os) {
+  const char* const kQuoteBegin = sizeof(CharType) == 1 ? "\"" : "L\"";
+  *os << kQuoteBegin;
+  bool is_previous_hex = false;
+  for (size_t index = 0; index < len; ++index) {
+    const CharType cur = begin[index];
+    if (is_previous_hex && IsXDigit(cur)) {
+      // Previous character is of '\x..' form and this character can be
+      // interpreted as another hexadecimal digit in its number. Break string to
+      // disambiguate.
+      *os << "\" " << kQuoteBegin;
+    }
+    is_previous_hex = PrintAsStringLiteralTo(cur, os) == kHexEscape;
+  }
+  *os << "\"";
+}
+
+// Prints a (const) char/wchar_t array of 'len' elements, starting at address
+// 'begin'.  CharType must be either char or wchar_t.
+template 
+static void UniversalPrintCharArray(
+    const CharType* begin, size_t len, ostream* os) {
+  // The code
+  //   const char kFoo[] = "foo";
+  // generates an array of 4, not 3, elements, with the last one being '\0'.
+  //
+  // Therefore when printing a char array, we don't print the last element if
+  // it's '\0', such that the output matches the string literal as it's
+  // written in the source code.
+  if (len > 0 && begin[len - 1] == '\0') {
+    PrintCharsAsStringTo(begin, len - 1, os);
+    return;
+  }
+
+  // If, however, the last element in the array is not '\0', e.g.
+  //    const char kFoo[] = { 'f', 'o', 'o' };
+  // we must print the entire array.  We also print a message to indicate
+  // that the array is not NUL-terminated.
+  PrintCharsAsStringTo(begin, len, os);
+  *os << " (no terminating NUL)";
+}
+
+// Prints a (const) char array of 'len' elements, starting at address 'begin'.
+void UniversalPrintArray(const char* begin, size_t len, ostream* os) {
+  UniversalPrintCharArray(begin, len, os);
+}
+
+// Prints a (const) wchar_t array of 'len' elements, starting at address
+// 'begin'.
+void UniversalPrintArray(const wchar_t* begin, size_t len, ostream* os) {
+  UniversalPrintCharArray(begin, len, os);
+}
+
+// Prints the given C string to the ostream.
+void PrintTo(const char* s, ostream* os) {
+  if (s == NULL) {
+    *os << "NULL";
+  } else {
+    *os << ImplicitCast_(s) << " pointing to ";
+    PrintCharsAsStringTo(s, strlen(s), os);
+  }
+}
+
+// MSVC compiler can be configured to define whar_t as a typedef
+// of unsigned short. Defining an overload for const wchar_t* in that case
+// would cause pointers to unsigned shorts be printed as wide strings,
+// possibly accessing more memory than intended and causing invalid
+// memory accesses. MSVC defines _NATIVE_WCHAR_T_DEFINED symbol when
+// wchar_t is implemented as a native type.
+#if !defined(_MSC_VER) || defined(_NATIVE_WCHAR_T_DEFINED)
+// Prints the given wide C string to the ostream.
+void PrintTo(const wchar_t* s, ostream* os) {
+  if (s == NULL) {
+    *os << "NULL";
+  } else {
+    *os << ImplicitCast_(s) << " pointing to ";
+    PrintCharsAsStringTo(s, wcslen(s), os);
+  }
+}
+#endif  // wchar_t is native
+
+// Prints a ::string object.
+#if GTEST_HAS_GLOBAL_STRING
+void PrintStringTo(const ::string& s, ostream* os) {
+  PrintCharsAsStringTo(s.data(), s.size(), os);
+}
+#endif  // GTEST_HAS_GLOBAL_STRING
+
+void PrintStringTo(const ::std::string& s, ostream* os) {
+  PrintCharsAsStringTo(s.data(), s.size(), os);
+}
+
+// Prints a ::wstring object.
+#if GTEST_HAS_GLOBAL_WSTRING
+void PrintWideStringTo(const ::wstring& s, ostream* os) {
+  PrintCharsAsStringTo(s.data(), s.size(), os);
+}
+#endif  // GTEST_HAS_GLOBAL_WSTRING
+
+#if GTEST_HAS_STD_WSTRING
+void PrintWideStringTo(const ::std::wstring& s, ostream* os) {
+  PrintCharsAsStringTo(s.data(), s.size(), os);
+}
+#endif  // GTEST_HAS_STD_WSTRING
+
+}  // namespace internal
+
+}  // namespace testing
+// Copyright 2008, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: mheule@google.com (Markus Heule)
+//
+// The Google C++ Testing Framework (Google Test)
+
+
+// Indicates that this translation unit is part of Google Test's
+// implementation.  It must come before gtest-internal-inl.h is
+// included, or there will be a compiler error.  This trick is to
+// prevent a user from accidentally including gtest-internal-inl.h in
+// his code.
+#define GTEST_IMPLEMENTATION_ 1
+#undef GTEST_IMPLEMENTATION_
+
+namespace testing {
+
+using internal::GetUnitTestImpl;
+
+// Gets the summary of the failure message by omitting the stack trace
+// in it.
+std::string TestPartResult::ExtractSummary(const char* message) {
+  const char* const stack_trace = strstr(message, internal::kStackTraceMarker);
+  return stack_trace == NULL ? message :
+      std::string(message, stack_trace);
+}
+
+// Prints a TestPartResult object.
+std::ostream& operator<<(std::ostream& os, const TestPartResult& result) {
+  return os
+      << result.file_name() << ":" << result.line_number() << ": "
+      << (result.type() == TestPartResult::kSuccess ? "Success" :
+          result.type() == TestPartResult::kFatalFailure ? "Fatal failure" :
+          "Non-fatal failure") << ":\n"
+      << result.message() << std::endl;
+}
+
+// Appends a TestPartResult to the array.
+void TestPartResultArray::Append(const TestPartResult& result) {
+  array_.push_back(result);
+}
+
+// Returns the TestPartResult at the given index (0-based).
+const TestPartResult& TestPartResultArray::GetTestPartResult(int index) const {
+  if (index < 0 || index >= size()) {
+    printf("\nInvalid index (%d) into TestPartResultArray.\n", index);
+    internal::posix::Abort();
+  }
+
+  return array_[index];
+}
+
+// Returns the number of TestPartResult objects in the array.
+int TestPartResultArray::size() const {
+  return static_cast(array_.size());
+}
+
+namespace internal {
+
+HasNewFatalFailureHelper::HasNewFatalFailureHelper()
+    : has_new_fatal_failure_(false),
+      original_reporter_(GetUnitTestImpl()->
+                         GetTestPartResultReporterForCurrentThread()) {
+  GetUnitTestImpl()->SetTestPartResultReporterForCurrentThread(this);
+}
+
+HasNewFatalFailureHelper::~HasNewFatalFailureHelper() {
+  GetUnitTestImpl()->SetTestPartResultReporterForCurrentThread(
+      original_reporter_);
+}
+
+void HasNewFatalFailureHelper::ReportTestPartResult(
+    const TestPartResult& result) {
+  if (result.fatally_failed())
+    has_new_fatal_failure_ = true;
+  original_reporter_->ReportTestPartResult(result);
+}
+
+}  // namespace internal
+
+}  // namespace testing
+// Copyright 2008 Google Inc.
+// All Rights Reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+
+
+namespace testing {
+namespace internal {
+
+#if GTEST_HAS_TYPED_TEST_P
+
+// Skips to the first non-space char in str. Returns an empty string if str
+// contains only whitespace characters.
+static const char* SkipSpaces(const char* str) {
+  while (IsSpace(*str))
+    str++;
+  return str;
+}
+
+// Verifies that registered_tests match the test names in
+// defined_test_names_; returns registered_tests if successful, or
+// aborts the program otherwise.
+const char* TypedTestCasePState::VerifyRegisteredTestNames(
+    const char* file, int line, const char* registered_tests) {
+  typedef ::std::set::const_iterator DefinedTestIter;
+  registered_ = true;
+
+  // Skip initial whitespace in registered_tests since some
+  // preprocessors prefix stringizied literals with whitespace.
+  registered_tests = SkipSpaces(registered_tests);
+
+  Message errors;
+  ::std::set tests;
+  for (const char* names = registered_tests; names != NULL;
+       names = SkipComma(names)) {
+    const std::string name = GetPrefixUntilComma(names);
+    if (tests.count(name) != 0) {
+      errors << "Test " << name << " is listed more than once.\n";
+      continue;
+    }
+
+    bool found = false;
+    for (DefinedTestIter it = defined_test_names_.begin();
+         it != defined_test_names_.end();
+         ++it) {
+      if (name == *it) {
+        found = true;
+        break;
+      }
+    }
+
+    if (found) {
+      tests.insert(name);
+    } else {
+      errors << "No test named " << name
+             << " can be found in this test case.\n";
+    }
+  }
+
+  for (DefinedTestIter it = defined_test_names_.begin();
+       it != defined_test_names_.end();
+       ++it) {
+    if (tests.count(*it) == 0) {
+      errors << "You forgot to list test " << *it << ".\n";
+    }
+  }
+
+  const std::string& errors_str = errors.GetString();
+  if (errors_str != "") {
+    fprintf(stderr, "%s %s", FormatFileLocation(file, line).c_str(),
+            errors_str.c_str());
+    fflush(stderr);
+    posix::Abort();
+  }
+
+  return registered_tests;
+}
+
+#endif  // GTEST_HAS_TYPED_TEST_P
+
+}  // namespace internal
+}  // namespace testing
diff --git a/lib/kokkos/tpls/gtest/gtest/gtest-test-part.h b/lib/kokkos/tpls/gtest/gtest/gtest-test-part.h
new file mode 120000
index 0000000000..48d39090f1
--- /dev/null
+++ b/lib/kokkos/tpls/gtest/gtest/gtest-test-part.h
@@ -0,0 +1 @@
+gtest.h
\ No newline at end of file
diff --git a/lib/kokkos/tpls/gtest/gtest/gtest.h b/lib/kokkos/tpls/gtest/gtest/gtest.h
new file mode 100644
index 0000000000..c74d098fa9
--- /dev/null
+++ b/lib/kokkos/tpls/gtest/gtest/gtest.h
@@ -0,0 +1,20065 @@
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+//
+// The Google C++ Testing Framework (Google Test)
+//
+// This header file defines the public API for Google Test.  It should be
+// included by any test program that uses Google Test.
+//
+// IMPORTANT NOTE: Due to limitation of the C++ language, we have to
+// leave some internal implementation details in this header file.
+// They are clearly marked by comments like this:
+//
+//   // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+//
+// Such code is NOT meant to be used by a user directly, and is subject
+// to CHANGE WITHOUT NOTICE.  Therefore DO NOT DEPEND ON IT in a user
+// program!
+//
+// Acknowledgment: Google Test borrowed the idea of automatic test
+// registration from Barthelemy Dagenais' (barthelemy@prologique.com)
+// easyUnit framework.
+
+#ifdef __GNUC__
+#pragma GCC system_header
+#endif
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_H_
+#define GTEST_INCLUDE_GTEST_GTEST_H_
+
+#include 
+#include 
+#include 
+
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Authors: wan@google.com (Zhanyong Wan), eefacm@gmail.com (Sean Mcafee)
+//
+// The Google C++ Testing Framework (Google Test)
+//
+// This header file declares functions and macros used internally by
+// Google Test.  They are subject to change without notice.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_INTERNAL_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_INTERNAL_H_
+
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Authors: wan@google.com (Zhanyong Wan)
+//
+// Low-level types and utilities for porting Google Test to various
+// platforms.  They are subject to change without notice.  DO NOT USE
+// THEM IN USER CODE.
+//
+// This file is fundamental to Google Test.  All other Google Test source
+// files are expected to #include this.  Therefore, it cannot #include
+// any other Google Test header.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PORT_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PORT_H_
+
+// The user can define the following macros in the build script to
+// control Google Test's behavior.  If the user doesn't define a macro
+// in this list, Google Test will define it.
+//
+//   GTEST_HAS_CLONE          - Define it to 1/0 to indicate that clone(2)
+//                              is/isn't available.
+//   GTEST_HAS_EXCEPTIONS     - Define it to 1/0 to indicate that exceptions
+//                              are enabled.
+//   GTEST_HAS_GLOBAL_STRING  - Define it to 1/0 to indicate that ::string
+//                              is/isn't available (some systems define
+//                              ::string, which is different to std::string).
+//   GTEST_HAS_GLOBAL_WSTRING - Define it to 1/0 to indicate that ::string
+//                              is/isn't available (some systems define
+//                              ::wstring, which is different to std::wstring).
+//   GTEST_HAS_POSIX_RE       - Define it to 1/0 to indicate that POSIX regular
+//                              expressions are/aren't available.
+//   GTEST_HAS_PTHREAD        - Define it to 1/0 to indicate that 
+//                              is/isn't available.
+//   GTEST_HAS_RTTI           - Define it to 1/0 to indicate that RTTI is/isn't
+//                              enabled.
+//   GTEST_HAS_STD_WSTRING    - Define it to 1/0 to indicate that
+//                              std::wstring does/doesn't work (Google Test can
+//                              be used where std::wstring is unavailable).
+//   GTEST_HAS_TR1_TUPLE      - Define it to 1/0 to indicate tr1::tuple
+//                              is/isn't available.
+//   GTEST_HAS_SEH            - Define it to 1/0 to indicate whether the
+//                              compiler supports Microsoft's "Structured
+//                              Exception Handling".
+//   GTEST_HAS_STREAM_REDIRECTION
+//                            - Define it to 1/0 to indicate whether the
+//                              platform supports I/O stream redirection using
+//                              dup() and dup2().
+//   GTEST_USE_OWN_TR1_TUPLE  - Define it to 1/0 to indicate whether Google
+//                              Test's own tr1 tuple implementation should be
+//                              used.  Unused when the user sets
+//                              GTEST_HAS_TR1_TUPLE to 0.
+//   GTEST_LANG_CXX11         - Define it to 1/0 to indicate that Google Test
+//                              is building in C++11/C++98 mode.
+//   GTEST_LINKED_AS_SHARED_LIBRARY
+//                            - Define to 1 when compiling tests that use
+//                              Google Test as a shared library (known as
+//                              DLL on Windows).
+//   GTEST_CREATE_SHARED_LIBRARY
+//                            - Define to 1 when compiling Google Test itself
+//                              as a shared library.
+
+// This header defines the following utilities:
+//
+// Macros indicating the current platform (defined to 1 if compiled on
+// the given platform; otherwise undefined):
+//   GTEST_OS_AIX      - IBM AIX
+//   GTEST_OS_CYGWIN   - Cygwin
+//   GTEST_OS_HPUX     - HP-UX
+//   GTEST_OS_LINUX    - Linux
+//     GTEST_OS_LINUX_ANDROID - Google Android
+//   GTEST_OS_MAC      - Mac OS X
+//     GTEST_OS_IOS    - iOS
+//       GTEST_OS_IOS_SIMULATOR - iOS simulator
+//   GTEST_OS_NACL     - Google Native Client (NaCl)
+//   GTEST_OS_OPENBSD  - OpenBSD
+//   GTEST_OS_QNX      - QNX
+//   GTEST_OS_SOLARIS  - Sun Solaris
+//   GTEST_OS_SYMBIAN  - Symbian
+//   GTEST_OS_WINDOWS  - Windows (Desktop, MinGW, or Mobile)
+//     GTEST_OS_WINDOWS_DESKTOP  - Windows Desktop
+//     GTEST_OS_WINDOWS_MINGW    - MinGW
+//     GTEST_OS_WINDOWS_MOBILE   - Windows Mobile
+//   GTEST_OS_ZOS      - z/OS
+//
+// Among the platforms, Cygwin, Linux, Max OS X, and Windows have the
+// most stable support.  Since core members of the Google Test project
+// don't have access to other platforms, support for them may be less
+// stable.  If you notice any problems on your platform, please notify
+// googletestframework@googlegroups.com (patches for fixing them are
+// even more welcome!).
+//
+// Note that it is possible that none of the GTEST_OS_* macros are defined.
+//
+// Macros indicating available Google Test features (defined to 1 if
+// the corresponding feature is supported; otherwise undefined):
+//   GTEST_HAS_COMBINE      - the Combine() function (for value-parameterized
+//                            tests)
+//   GTEST_HAS_DEATH_TEST   - death tests
+//   GTEST_HAS_PARAM_TEST   - value-parameterized tests
+//   GTEST_HAS_TYPED_TEST   - typed tests
+//   GTEST_HAS_TYPED_TEST_P - type-parameterized tests
+//   GTEST_USES_POSIX_RE    - enhanced POSIX regex is used. Do not confuse with
+//                            GTEST_HAS_POSIX_RE (see above) which users can
+//                            define themselves.
+//   GTEST_USES_SIMPLE_RE   - our own simple regex is used;
+//                            the above two are mutually exclusive.
+//   GTEST_CAN_COMPARE_NULL - accepts untyped NULL in EXPECT_EQ().
+//
+// Macros for basic C++ coding:
+//   GTEST_AMBIGUOUS_ELSE_BLOCKER_ - for disabling a gcc warning.
+//   GTEST_ATTRIBUTE_UNUSED_  - declares that a class' instances or a
+//                              variable don't have to be used.
+//   GTEST_DISALLOW_ASSIGN_   - disables operator=.
+//   GTEST_DISALLOW_COPY_AND_ASSIGN_ - disables copy ctor and operator=.
+//   GTEST_MUST_USE_RESULT_   - declares that a function's result must be used.
+//
+// Synchronization:
+//   Mutex, MutexLock, ThreadLocal, GetThreadCount()
+//                  - synchronization primitives.
+//   GTEST_IS_THREADSAFE - defined to 1 to indicate that the above
+//                         synchronization primitives have real implementations
+//                         and Google Test is thread-safe; or 0 otherwise.
+//
+// Template meta programming:
+//   is_pointer     - as in TR1; needed on Symbian and IBM XL C/C++ only.
+//   IteratorTraits - partial implementation of std::iterator_traits, which
+//                    is not available in libCstd when compiled with Sun C++.
+//
+// Smart pointers:
+//   scoped_ptr     - as in TR2.
+//
+// Regular expressions:
+//   RE             - a simple regular expression class using the POSIX
+//                    Extended Regular Expression syntax on UNIX-like
+//                    platforms, or a reduced regular exception syntax on
+//                    other platforms, including Windows.
+//
+// Logging:
+//   GTEST_LOG_()   - logs messages at the specified severity level.
+//   LogToStderr()  - directs all log messages to stderr.
+//   FlushInfoLog() - flushes informational log messages.
+//
+// Stdout and stderr capturing:
+//   CaptureStdout()     - starts capturing stdout.
+//   GetCapturedStdout() - stops capturing stdout and returns the captured
+//                         string.
+//   CaptureStderr()     - starts capturing stderr.
+//   GetCapturedStderr() - stops capturing stderr and returns the captured
+//                         string.
+//
+// Integer types:
+//   TypeWithSize   - maps an integer to a int type.
+//   Int32, UInt32, Int64, UInt64, TimeInMillis
+//                  - integers of known sizes.
+//   BiggestInt     - the biggest signed integer type.
+//
+// Command-line utilities:
+//   GTEST_FLAG()       - references a flag.
+//   GTEST_DECLARE_*()  - declares a flag.
+//   GTEST_DEFINE_*()   - defines a flag.
+//   GetInjectableArgvs() - returns the command line as a vector of strings.
+//
+// Environment variable utilities:
+//   GetEnv()             - gets the value of an environment variable.
+//   BoolFromGTestEnv()   - parses a bool environment variable.
+//   Int32FromGTestEnv()  - parses an Int32 environment variable.
+//   StringFromGTestEnv() - parses a string environment variable.
+
+#include    // for isspace, etc
+#include   // for ptrdiff_t
+#include 
+#include 
+#include 
+#ifndef _WIN32_WCE
+# include 
+# include 
+#endif  // !_WIN32_WCE
+
+#if defined __APPLE__
+# include 
+# include 
+#endif
+
+#include   // NOLINT
+#include   // NOLINT
+#include   // NOLINT
+
+#define GTEST_DEV_EMAIL_ "googletestframework@@googlegroups.com"
+#define GTEST_FLAG_PREFIX_ "gtest_"
+#define GTEST_FLAG_PREFIX_DASH_ "gtest-"
+#define GTEST_FLAG_PREFIX_UPPER_ "GTEST_"
+#define GTEST_NAME_ "Google Test"
+#define GTEST_PROJECT_URL_ "http://code.google.com/p/googletest/"
+
+// Determines the version of gcc that is used to compile this.
+#ifdef __GNUC__
+// 40302 means version 4.3.2.
+# define GTEST_GCC_VER_ \
+    (__GNUC__*10000 + __GNUC_MINOR__*100 + __GNUC_PATCHLEVEL__)
+#endif  // __GNUC__
+
+// Determines the platform on which Google Test is compiled.
+#ifdef __CYGWIN__
+# define GTEST_OS_CYGWIN 1
+#elif defined __SYMBIAN32__
+# define GTEST_OS_SYMBIAN 1
+#elif defined _WIN32
+# define GTEST_OS_WINDOWS 1
+# ifdef _WIN32_WCE
+#  define GTEST_OS_WINDOWS_MOBILE 1
+# elif defined(__MINGW__) || defined(__MINGW32__)
+#  define GTEST_OS_WINDOWS_MINGW 1
+# else
+#  define GTEST_OS_WINDOWS_DESKTOP 1
+# endif  // _WIN32_WCE
+#elif defined __APPLE__
+# define GTEST_OS_MAC 1
+# if TARGET_OS_IPHONE
+#  define GTEST_OS_IOS 1
+#  if TARGET_IPHONE_SIMULATOR
+#   define GTEST_OS_IOS_SIMULATOR 1
+#  endif
+# endif
+#elif defined __linux__
+# define GTEST_OS_LINUX 1
+# if defined __ANDROID__
+#  define GTEST_OS_LINUX_ANDROID 1
+# endif
+#elif defined __MVS__
+# define GTEST_OS_ZOS 1
+#elif defined(__sun) && defined(__SVR4)
+# define GTEST_OS_SOLARIS 1
+#elif defined(_AIX)
+# define GTEST_OS_AIX 1
+#elif defined(__hpux)
+# define GTEST_OS_HPUX 1
+#elif defined __native_client__
+# define GTEST_OS_NACL 1
+#elif defined __OpenBSD__
+# define GTEST_OS_OPENBSD 1
+#elif defined __QNX__
+# define GTEST_OS_QNX 1
+#endif  // __CYGWIN__
+
+#ifndef GTEST_LANG_CXX11
+// gcc and clang define __GXX_EXPERIMENTAL_CXX0X__ when
+// -std={c,gnu}++{0x,11} is passed.  The C++11 standard specifies a
+// value for __cplusplus, and recent versions of clang, gcc, and
+// probably other compilers set that too in C++11 mode.
+# if __GXX_EXPERIMENTAL_CXX0X__ || __cplusplus >= 201103L
+// Compiling in at least C++11 mode.
+#  define GTEST_LANG_CXX11 1
+# else
+#  define GTEST_LANG_CXX11 0
+# endif
+#endif
+
+// Brings in definitions for functions used in the testing::internal::posix
+// namespace (read, write, close, chdir, isatty, stat). We do not currently
+// use them on Windows Mobile.
+#if !GTEST_OS_WINDOWS
+// This assumes that non-Windows OSes provide unistd.h. For OSes where this
+// is not the case, we need to include headers that provide the functions
+// mentioned above.
+# include 
+# include 
+#elif !GTEST_OS_WINDOWS_MOBILE
+# include 
+# include 
+#endif
+
+#if GTEST_OS_LINUX_ANDROID
+// Used to define __ANDROID_API__ matching the target NDK API level.
+#  include   // NOLINT
+#endif
+
+// Defines this to true iff Google Test can use POSIX regular expressions.
+#ifndef GTEST_HAS_POSIX_RE
+# if GTEST_OS_LINUX_ANDROID
+// On Android,  is only available starting with Gingerbread.
+#  define GTEST_HAS_POSIX_RE (__ANDROID_API__ >= 9)
+# else
+#  define GTEST_HAS_POSIX_RE (!GTEST_OS_WINDOWS)
+# endif
+#endif
+
+#if GTEST_HAS_POSIX_RE
+
+// On some platforms,  needs someone to define size_t, and
+// won't compile otherwise.  We can #include it here as we already
+// included , which is guaranteed to define size_t through
+// .
+# include   // NOLINT
+
+# define GTEST_USES_POSIX_RE 1
+
+#elif GTEST_OS_WINDOWS
+
+//  is not available on Windows.  Use our own simple regex
+// implementation instead.
+# define GTEST_USES_SIMPLE_RE 1
+
+#else
+
+//  may not be available on this platform.  Use our own
+// simple regex implementation instead.
+# define GTEST_USES_SIMPLE_RE 1
+
+#endif  // GTEST_HAS_POSIX_RE
+
+#ifndef GTEST_HAS_EXCEPTIONS
+// The user didn't tell us whether exceptions are enabled, so we need
+// to figure it out.
+# if defined(_MSC_VER) || defined(__BORLANDC__)
+// MSVC's and C++Builder's implementations of the STL use the _HAS_EXCEPTIONS
+// macro to enable exceptions, so we'll do the same.
+// Assumes that exceptions are enabled by default.
+#  ifndef _HAS_EXCEPTIONS
+#   define _HAS_EXCEPTIONS 1
+#  endif  // _HAS_EXCEPTIONS
+#  define GTEST_HAS_EXCEPTIONS _HAS_EXCEPTIONS
+# elif defined(__GNUC__) && __EXCEPTIONS
+// gcc defines __EXCEPTIONS to 1 iff exceptions are enabled.
+#  define GTEST_HAS_EXCEPTIONS 1
+# elif defined(__SUNPRO_CC)
+// Sun Pro CC supports exceptions.  However, there is no compile-time way of
+// detecting whether they are enabled or not.  Therefore, we assume that
+// they are enabled unless the user tells us otherwise.
+#  define GTEST_HAS_EXCEPTIONS 1
+# elif defined(__IBMCPP__) && __EXCEPTIONS
+// xlC defines __EXCEPTIONS to 1 iff exceptions are enabled.
+#  define GTEST_HAS_EXCEPTIONS 1
+# elif defined(__HP_aCC)
+// Exception handling is in effect by default in HP aCC compiler. It has to
+// be turned of by +noeh compiler option if desired.
+#  define GTEST_HAS_EXCEPTIONS 1
+# else
+// For other compilers, we assume exceptions are disabled to be
+// conservative.
+#  define GTEST_HAS_EXCEPTIONS 0
+# endif  // defined(_MSC_VER) || defined(__BORLANDC__)
+#endif  // GTEST_HAS_EXCEPTIONS
+
+#if !defined(GTEST_HAS_STD_STRING)
+// Even though we don't use this macro any longer, we keep it in case
+// some clients still depend on it.
+# define GTEST_HAS_STD_STRING 1
+#elif !GTEST_HAS_STD_STRING
+// The user told us that ::std::string isn't available.
+# error "Google Test cannot be used where ::std::string isn't available."
+#endif  // !defined(GTEST_HAS_STD_STRING)
+
+#ifndef GTEST_HAS_GLOBAL_STRING
+// The user didn't tell us whether ::string is available, so we need
+// to figure it out.
+
+# define GTEST_HAS_GLOBAL_STRING 0
+
+#endif  // GTEST_HAS_GLOBAL_STRING
+
+#ifndef GTEST_HAS_STD_WSTRING
+// The user didn't tell us whether ::std::wstring is available, so we need
+// to figure it out.
+// TODO(wan@google.com): uses autoconf to detect whether ::std::wstring
+//   is available.
+
+// Cygwin 1.7 and below doesn't support ::std::wstring.
+// Solaris' libc++ doesn't support it either.  Android has
+// no support for it at least as recent as Froyo (2.2).
+# define GTEST_HAS_STD_WSTRING \
+    (!(GTEST_OS_LINUX_ANDROID || GTEST_OS_CYGWIN || GTEST_OS_SOLARIS))
+
+#endif  // GTEST_HAS_STD_WSTRING
+
+#ifndef GTEST_HAS_GLOBAL_WSTRING
+// The user didn't tell us whether ::wstring is available, so we need
+// to figure it out.
+# define GTEST_HAS_GLOBAL_WSTRING \
+    (GTEST_HAS_STD_WSTRING && GTEST_HAS_GLOBAL_STRING)
+#endif  // GTEST_HAS_GLOBAL_WSTRING
+
+// Determines whether RTTI is available.
+#ifndef GTEST_HAS_RTTI
+// The user didn't tell us whether RTTI is enabled, so we need to
+// figure it out.
+
+# ifdef _MSC_VER
+
+#  ifdef _CPPRTTI  // MSVC defines this macro iff RTTI is enabled.
+#   define GTEST_HAS_RTTI 1
+#  else
+#   define GTEST_HAS_RTTI 0
+#  endif
+
+// Starting with version 4.3.2, gcc defines __GXX_RTTI iff RTTI is enabled.
+# elif defined(__GNUC__) && (GTEST_GCC_VER_ >= 40302)
+
+#  ifdef __GXX_RTTI
+// When building against STLport with the Android NDK and with
+// -frtti -fno-exceptions, the build fails at link time with undefined
+// references to __cxa_bad_typeid. Note sure if STL or toolchain bug,
+// so disable RTTI when detected.
+#   if GTEST_OS_LINUX_ANDROID && defined(_STLPORT_MAJOR) && \
+       !defined(__EXCEPTIONS)
+#    define GTEST_HAS_RTTI 0
+#   else
+#    define GTEST_HAS_RTTI 1
+#   endif  // GTEST_OS_LINUX_ANDROID && __STLPORT_MAJOR && !__EXCEPTIONS
+#  else
+#   define GTEST_HAS_RTTI 0
+#  endif  // __GXX_RTTI
+
+// Clang defines __GXX_RTTI starting with version 3.0, but its manual recommends
+// using has_feature instead. has_feature(cxx_rtti) is supported since 2.7, the
+// first version with C++ support.
+# elif defined(__clang__)
+
+#  define GTEST_HAS_RTTI __has_feature(cxx_rtti)
+
+// Starting with version 9.0 IBM Visual Age defines __RTTI_ALL__ to 1 if
+// both the typeid and dynamic_cast features are present.
+# elif defined(__IBMCPP__) && (__IBMCPP__ >= 900)
+
+#  ifdef __RTTI_ALL__
+#   define GTEST_HAS_RTTI 1
+#  else
+#   define GTEST_HAS_RTTI 0
+#  endif
+
+# else
+
+// For all other compilers, we assume RTTI is enabled.
+#  define GTEST_HAS_RTTI 1
+
+# endif  // _MSC_VER
+
+#endif  // GTEST_HAS_RTTI
+
+// It's this header's responsibility to #include  when RTTI
+// is enabled.
+#if GTEST_HAS_RTTI
+# include 
+#endif
+
+// Determines whether Google Test can use the pthreads library.
+#ifndef GTEST_HAS_PTHREAD
+// The user didn't tell us explicitly, so we assume pthreads support is
+// available on Linux and Mac.
+//
+// To disable threading support in Google Test, add -DGTEST_HAS_PTHREAD=0
+// to your compiler flags.
+# define GTEST_HAS_PTHREAD (GTEST_OS_LINUX || GTEST_OS_MAC || GTEST_OS_HPUX \
+    || GTEST_OS_QNX)
+#endif  // GTEST_HAS_PTHREAD
+
+#if GTEST_HAS_PTHREAD
+// gtest-port.h guarantees to #include  when GTEST_HAS_PTHREAD is
+// true.
+# include   // NOLINT
+
+// For timespec and nanosleep, used below.
+# include   // NOLINT
+#endif
+
+// Determines whether Google Test can use tr1/tuple.  You can define
+// this macro to 0 to prevent Google Test from using tuple (any
+// feature depending on tuple with be disabled in this mode).
+#ifndef GTEST_HAS_TR1_TUPLE
+# if GTEST_OS_LINUX_ANDROID && defined(_STLPORT_MAJOR)
+// STLport, provided with the Android NDK, has neither  or .
+#  define GTEST_HAS_TR1_TUPLE 0
+# else
+// The user didn't tell us not to do it, so we assume it's OK.
+#  define GTEST_HAS_TR1_TUPLE 1
+# endif
+#endif  // GTEST_HAS_TR1_TUPLE
+
+// Determines whether Google Test's own tr1 tuple implementation
+// should be used.
+#ifndef GTEST_USE_OWN_TR1_TUPLE
+// The user didn't tell us, so we need to figure it out.
+
+// We use our own TR1 tuple if we aren't sure the user has an
+// implementation of it already.  At this time, libstdc++ 4.0.0+ and
+// MSVC 2010 are the only mainstream standard libraries that come
+// with a TR1 tuple implementation.  NVIDIA's CUDA NVCC compiler
+// pretends to be GCC by defining __GNUC__ and friends, but cannot
+// compile GCC's tuple implementation.  MSVC 2008 (9.0) provides TR1
+// tuple in a 323 MB Feature Pack download, which we cannot assume the
+// user has.  QNX's QCC compiler is a modified GCC but it doesn't
+// support TR1 tuple.  libc++ only provides std::tuple, in C++11 mode,
+// and it can be used with some compilers that define __GNUC__.
+# if (defined(__GNUC__) && !defined(__CUDACC__) && (GTEST_GCC_VER_ >= 40000) \
+      && !GTEST_OS_QNX && !defined(_LIBCPP_VERSION)) || _MSC_VER >= 1600
+#  define GTEST_ENV_HAS_TR1_TUPLE_ 1
+# endif
+
+// C++11 specifies that  provides std::tuple. Use that if gtest is used
+// in C++11 mode and libstdc++ isn't very old (binaries targeting OS X 10.6
+// can build with clang but need to use gcc4.2's libstdc++).
+# if GTEST_LANG_CXX11 && (!defined(__GLIBCXX__) || __GLIBCXX__ > 20110325)
+#  define GTEST_ENV_HAS_STD_TUPLE_ 1
+# endif
+
+# if GTEST_ENV_HAS_TR1_TUPLE_ || GTEST_ENV_HAS_STD_TUPLE_
+#  define GTEST_USE_OWN_TR1_TUPLE 0
+# else
+#  define GTEST_USE_OWN_TR1_TUPLE 1
+# endif
+
+#endif  // GTEST_USE_OWN_TR1_TUPLE
+
+// To avoid conditional compilation everywhere, we make it
+// gtest-port.h's responsibility to #include the header implementing
+// tr1/tuple.
+#if GTEST_HAS_TR1_TUPLE
+
+# if GTEST_USE_OWN_TR1_TUPLE
+// This file was GENERATED by command:
+//     pump.py gtest-tuple.h.pump
+// DO NOT EDIT BY HAND!!!
+
+// Copyright 2009 Google Inc.
+// All Rights Reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+
+// Implements a subset of TR1 tuple needed by Google Test and Google Mock.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TUPLE_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TUPLE_H_
+
+#include   // For ::std::pair.
+
+// The compiler used in Symbian has a bug that prevents us from declaring the
+// tuple template as a friend (it complains that tuple is redefined).  This
+// hack bypasses the bug by declaring the members that should otherwise be
+// private as public.
+// Sun Studio versions < 12 also have the above bug.
+#if defined(__SYMBIAN32__) || (defined(__SUNPRO_CC) && __SUNPRO_CC < 0x590)
+# define GTEST_DECLARE_TUPLE_AS_FRIEND_ public:
+#else
+# define GTEST_DECLARE_TUPLE_AS_FRIEND_ \
+    template  friend class tuple; \
+   private:
+#endif
+
+// GTEST_n_TUPLE_(T) is the type of an n-tuple.
+#define GTEST_0_TUPLE_(T) tuple<>
+#define GTEST_1_TUPLE_(T) tuple
+#define GTEST_2_TUPLE_(T) tuple
+#define GTEST_3_TUPLE_(T) tuple
+#define GTEST_4_TUPLE_(T) tuple
+#define GTEST_5_TUPLE_(T) tuple
+#define GTEST_6_TUPLE_(T) tuple
+#define GTEST_7_TUPLE_(T) tuple
+#define GTEST_8_TUPLE_(T) tuple
+#define GTEST_9_TUPLE_(T) tuple
+#define GTEST_10_TUPLE_(T) tuple
+
+// GTEST_n_TYPENAMES_(T) declares a list of n typenames.
+#define GTEST_0_TYPENAMES_(T)
+#define GTEST_1_TYPENAMES_(T) typename T##0
+#define GTEST_2_TYPENAMES_(T) typename T##0, typename T##1
+#define GTEST_3_TYPENAMES_(T) typename T##0, typename T##1, typename T##2
+#define GTEST_4_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
+    typename T##3
+#define GTEST_5_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
+    typename T##3, typename T##4
+#define GTEST_6_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
+    typename T##3, typename T##4, typename T##5
+#define GTEST_7_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
+    typename T##3, typename T##4, typename T##5, typename T##6
+#define GTEST_8_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
+    typename T##3, typename T##4, typename T##5, typename T##6, typename T##7
+#define GTEST_9_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
+    typename T##3, typename T##4, typename T##5, typename T##6, \
+    typename T##7, typename T##8
+#define GTEST_10_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
+    typename T##3, typename T##4, typename T##5, typename T##6, \
+    typename T##7, typename T##8, typename T##9
+
+// In theory, defining stuff in the ::std namespace is undefined
+// behavior.  We can do this as we are playing the role of a standard
+// library vendor.
+namespace std {
+namespace tr1 {
+
+template 
+class tuple;
+
+// Anything in namespace gtest_internal is Google Test's INTERNAL
+// IMPLEMENTATION DETAIL and MUST NOT BE USED DIRECTLY in user code.
+namespace gtest_internal {
+
+// ByRef::type is T if T is a reference; otherwise it's const T&.
+template 
+struct ByRef { typedef const T& type; };  // NOLINT
+template 
+struct ByRef { typedef T& type; };  // NOLINT
+
+// A handy wrapper for ByRef.
+#define GTEST_BY_REF_(T) typename ::std::tr1::gtest_internal::ByRef::type
+
+// AddRef::type is T if T is a reference; otherwise it's T&.  This
+// is the same as tr1::add_reference::type.
+template 
+struct AddRef { typedef T& type; };  // NOLINT
+template 
+struct AddRef { typedef T& type; };  // NOLINT
+
+// A handy wrapper for AddRef.
+#define GTEST_ADD_REF_(T) typename ::std::tr1::gtest_internal::AddRef::type
+
+// A helper for implementing get().
+template  class Get;
+
+// A helper for implementing tuple_element.  kIndexValid is true
+// iff k < the number of fields in tuple type T.
+template 
+struct TupleElement;
+
+template 
+struct TupleElement {
+  typedef T0 type;
+};
+
+template 
+struct TupleElement {
+  typedef T1 type;
+};
+
+template 
+struct TupleElement {
+  typedef T2 type;
+};
+
+template 
+struct TupleElement {
+  typedef T3 type;
+};
+
+template 
+struct TupleElement {
+  typedef T4 type;
+};
+
+template 
+struct TupleElement {
+  typedef T5 type;
+};
+
+template 
+struct TupleElement {
+  typedef T6 type;
+};
+
+template 
+struct TupleElement {
+  typedef T7 type;
+};
+
+template 
+struct TupleElement {
+  typedef T8 type;
+};
+
+template 
+struct TupleElement {
+  typedef T9 type;
+};
+
+}  // namespace gtest_internal
+
+template <>
+class tuple<> {
+ public:
+  tuple() {}
+  tuple(const tuple& /* t */)  {}
+  tuple& operator=(const tuple& /* t */) { return *this; }
+};
+
+template 
+class GTEST_1_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0) : f0_(f0) {}
+
+  tuple(const tuple& t) : f0_(t.f0_) {}
+
+  template 
+  tuple(const GTEST_1_TUPLE_(U)& t) : f0_(t.f0_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_1_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_1_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    return *this;
+  }
+
+  T0 f0_;
+};
+
+template 
+class GTEST_2_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1) : f0_(f0),
+      f1_(f1) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_) {}
+
+  template 
+  tuple(const GTEST_2_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_) {}
+  template 
+  tuple(const ::std::pair& p) : f0_(p.first), f1_(p.second) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_2_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+  template 
+  tuple& operator=(const ::std::pair& p) {
+    f0_ = p.first;
+    f1_ = p.second;
+    return *this;
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_2_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+};
+
+template 
+class GTEST_3_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2) : f0_(f0), f1_(f1), f2_(f2) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_) {}
+
+  template 
+  tuple(const GTEST_3_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_3_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_3_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+};
+
+template 
+class GTEST_4_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_(), f3_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3) : f0_(f0), f1_(f1), f2_(f2),
+      f3_(f3) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_) {}
+
+  template 
+  tuple(const GTEST_4_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
+      f3_(t.f3_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_4_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_4_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    f3_ = t.f3_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+  T3 f3_;
+};
+
+template 
+class GTEST_5_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_(), f3_(), f4_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3,
+      GTEST_BY_REF_(T4) f4) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
+      f4_(t.f4_) {}
+
+  template 
+  tuple(const GTEST_5_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
+      f3_(t.f3_), f4_(t.f4_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_5_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_5_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    f3_ = t.f3_;
+    f4_ = t.f4_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+  T3 f3_;
+  T4 f4_;
+};
+
+template 
+class GTEST_6_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
+      GTEST_BY_REF_(T5) f5) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4),
+      f5_(f5) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
+      f4_(t.f4_), f5_(t.f5_) {}
+
+  template 
+  tuple(const GTEST_6_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
+      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_6_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_6_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    f3_ = t.f3_;
+    f4_ = t.f4_;
+    f5_ = t.f5_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+  T3 f3_;
+  T4 f4_;
+  T5 f5_;
+};
+
+template 
+class GTEST_7_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
+      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6) : f0_(f0), f1_(f1), f2_(f2),
+      f3_(f3), f4_(f4), f5_(f5), f6_(f6) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
+      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_) {}
+
+  template 
+  tuple(const GTEST_7_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
+      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_7_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_7_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    f3_ = t.f3_;
+    f4_ = t.f4_;
+    f5_ = t.f5_;
+    f6_ = t.f6_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+  T3 f3_;
+  T4 f4_;
+  T5 f5_;
+  T6 f6_;
+};
+
+template 
+class GTEST_8_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_(), f7_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
+      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6,
+      GTEST_BY_REF_(T7) f7) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4),
+      f5_(f5), f6_(f6), f7_(f7) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
+      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_) {}
+
+  template 
+  tuple(const GTEST_8_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
+      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_8_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_8_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    f3_ = t.f3_;
+    f4_ = t.f4_;
+    f5_ = t.f5_;
+    f6_ = t.f6_;
+    f7_ = t.f7_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+  T3 f3_;
+  T4 f4_;
+  T5 f5_;
+  T6 f6_;
+  T7 f7_;
+};
+
+template 
+class GTEST_9_TUPLE_(T) {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_(), f7_(), f8_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
+      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6, GTEST_BY_REF_(T7) f7,
+      GTEST_BY_REF_(T8) f8) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4),
+      f5_(f5), f6_(f6), f7_(f7), f8_(f8) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
+      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_) {}
+
+  template 
+  tuple(const GTEST_9_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
+      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_9_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_9_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    f3_ = t.f3_;
+    f4_ = t.f4_;
+    f5_ = t.f5_;
+    f6_ = t.f6_;
+    f7_ = t.f7_;
+    f8_ = t.f8_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+  T3 f3_;
+  T4 f4_;
+  T5 f5_;
+  T6 f6_;
+  T7 f7_;
+  T8 f8_;
+};
+
+template 
+class tuple {
+ public:
+  template  friend class gtest_internal::Get;
+
+  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_(), f7_(), f8_(),
+      f9_() {}
+
+  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
+      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
+      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6, GTEST_BY_REF_(T7) f7,
+      GTEST_BY_REF_(T8) f8, GTEST_BY_REF_(T9) f9) : f0_(f0), f1_(f1), f2_(f2),
+      f3_(f3), f4_(f4), f5_(f5), f6_(f6), f7_(f7), f8_(f8), f9_(f9) {}
+
+  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
+      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_), f9_(t.f9_) {}
+
+  template 
+  tuple(const GTEST_10_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
+      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_),
+      f9_(t.f9_) {}
+
+  tuple& operator=(const tuple& t) { return CopyFrom(t); }
+
+  template 
+  tuple& operator=(const GTEST_10_TUPLE_(U)& t) {
+    return CopyFrom(t);
+  }
+
+  GTEST_DECLARE_TUPLE_AS_FRIEND_
+
+  template 
+  tuple& CopyFrom(const GTEST_10_TUPLE_(U)& t) {
+    f0_ = t.f0_;
+    f1_ = t.f1_;
+    f2_ = t.f2_;
+    f3_ = t.f3_;
+    f4_ = t.f4_;
+    f5_ = t.f5_;
+    f6_ = t.f6_;
+    f7_ = t.f7_;
+    f8_ = t.f8_;
+    f9_ = t.f9_;
+    return *this;
+  }
+
+  T0 f0_;
+  T1 f1_;
+  T2 f2_;
+  T3 f3_;
+  T4 f4_;
+  T5 f5_;
+  T6 f6_;
+  T7 f7_;
+  T8 f8_;
+  T9 f9_;
+};
+
+// 6.1.3.2 Tuple creation functions.
+
+// Known limitations: we don't support passing an
+// std::tr1::reference_wrapper to make_tuple().  And we don't
+// implement tie().
+
+inline tuple<> make_tuple() { return tuple<>(); }
+
+template 
+inline GTEST_1_TUPLE_(T) make_tuple(const T0& f0) {
+  return GTEST_1_TUPLE_(T)(f0);
+}
+
+template 
+inline GTEST_2_TUPLE_(T) make_tuple(const T0& f0, const T1& f1) {
+  return GTEST_2_TUPLE_(T)(f0, f1);
+}
+
+template 
+inline GTEST_3_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2) {
+  return GTEST_3_TUPLE_(T)(f0, f1, f2);
+}
+
+template 
+inline GTEST_4_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
+    const T3& f3) {
+  return GTEST_4_TUPLE_(T)(f0, f1, f2, f3);
+}
+
+template 
+inline GTEST_5_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
+    const T3& f3, const T4& f4) {
+  return GTEST_5_TUPLE_(T)(f0, f1, f2, f3, f4);
+}
+
+template 
+inline GTEST_6_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
+    const T3& f3, const T4& f4, const T5& f5) {
+  return GTEST_6_TUPLE_(T)(f0, f1, f2, f3, f4, f5);
+}
+
+template 
+inline GTEST_7_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
+    const T3& f3, const T4& f4, const T5& f5, const T6& f6) {
+  return GTEST_7_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6);
+}
+
+template 
+inline GTEST_8_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
+    const T3& f3, const T4& f4, const T5& f5, const T6& f6, const T7& f7) {
+  return GTEST_8_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6, f7);
+}
+
+template 
+inline GTEST_9_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
+    const T3& f3, const T4& f4, const T5& f5, const T6& f6, const T7& f7,
+    const T8& f8) {
+  return GTEST_9_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6, f7, f8);
+}
+
+template 
+inline GTEST_10_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
+    const T3& f3, const T4& f4, const T5& f5, const T6& f6, const T7& f7,
+    const T8& f8, const T9& f9) {
+  return GTEST_10_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6, f7, f8, f9);
+}
+
+// 6.1.3.3 Tuple helper classes.
+
+template  struct tuple_size;
+
+template 
+struct tuple_size {
+  static const int value = 0;
+};
+
+template 
+struct tuple_size {
+  static const int value = 1;
+};
+
+template 
+struct tuple_size {
+  static const int value = 2;
+};
+
+template 
+struct tuple_size {
+  static const int value = 3;
+};
+
+template 
+struct tuple_size {
+  static const int value = 4;
+};
+
+template 
+struct tuple_size {
+  static const int value = 5;
+};
+
+template 
+struct tuple_size {
+  static const int value = 6;
+};
+
+template 
+struct tuple_size {
+  static const int value = 7;
+};
+
+template 
+struct tuple_size {
+  static const int value = 8;
+};
+
+template 
+struct tuple_size {
+  static const int value = 9;
+};
+
+template 
+struct tuple_size {
+  static const int value = 10;
+};
+
+template 
+struct tuple_element {
+  typedef typename gtest_internal::TupleElement<
+      k < (tuple_size::value), k, Tuple>::type type;
+};
+
+#define GTEST_TUPLE_ELEMENT_(k, Tuple) typename tuple_element::type
+
+// 6.1.3.4 Element access.
+
+namespace gtest_internal {
+
+template <>
+class Get<0> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(0, Tuple))
+  Field(Tuple& t) { return t.f0_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(0, Tuple))
+  ConstField(const Tuple& t) { return t.f0_; }
+};
+
+template <>
+class Get<1> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(1, Tuple))
+  Field(Tuple& t) { return t.f1_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(1, Tuple))
+  ConstField(const Tuple& t) { return t.f1_; }
+};
+
+template <>
+class Get<2> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(2, Tuple))
+  Field(Tuple& t) { return t.f2_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(2, Tuple))
+  ConstField(const Tuple& t) { return t.f2_; }
+};
+
+template <>
+class Get<3> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(3, Tuple))
+  Field(Tuple& t) { return t.f3_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(3, Tuple))
+  ConstField(const Tuple& t) { return t.f3_; }
+};
+
+template <>
+class Get<4> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(4, Tuple))
+  Field(Tuple& t) { return t.f4_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(4, Tuple))
+  ConstField(const Tuple& t) { return t.f4_; }
+};
+
+template <>
+class Get<5> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(5, Tuple))
+  Field(Tuple& t) { return t.f5_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(5, Tuple))
+  ConstField(const Tuple& t) { return t.f5_; }
+};
+
+template <>
+class Get<6> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(6, Tuple))
+  Field(Tuple& t) { return t.f6_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(6, Tuple))
+  ConstField(const Tuple& t) { return t.f6_; }
+};
+
+template <>
+class Get<7> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(7, Tuple))
+  Field(Tuple& t) { return t.f7_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(7, Tuple))
+  ConstField(const Tuple& t) { return t.f7_; }
+};
+
+template <>
+class Get<8> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(8, Tuple))
+  Field(Tuple& t) { return t.f8_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(8, Tuple))
+  ConstField(const Tuple& t) { return t.f8_; }
+};
+
+template <>
+class Get<9> {
+ public:
+  template 
+  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(9, Tuple))
+  Field(Tuple& t) { return t.f9_; }  // NOLINT
+
+  template 
+  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(9, Tuple))
+  ConstField(const Tuple& t) { return t.f9_; }
+};
+
+}  // namespace gtest_internal
+
+template 
+GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(k, GTEST_10_TUPLE_(T)))
+get(GTEST_10_TUPLE_(T)& t) {
+  return gtest_internal::Get::Field(t);
+}
+
+template 
+GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(k,  GTEST_10_TUPLE_(T)))
+get(const GTEST_10_TUPLE_(T)& t) {
+  return gtest_internal::Get::ConstField(t);
+}
+
+// 6.1.3.5 Relational operators
+
+// We only implement == and !=, as we don't have a need for the rest yet.
+
+namespace gtest_internal {
+
+// SameSizeTuplePrefixComparator::Eq(t1, t2) returns true if the
+// first k fields of t1 equals the first k fields of t2.
+// SameSizeTuplePrefixComparator(k1, k2) would be a compiler error if
+// k1 != k2.
+template 
+struct SameSizeTuplePrefixComparator;
+
+template <>
+struct SameSizeTuplePrefixComparator<0, 0> {
+  template 
+  static bool Eq(const Tuple1& /* t1 */, const Tuple2& /* t2 */) {
+    return true;
+  }
+};
+
+template 
+struct SameSizeTuplePrefixComparator {
+  template 
+  static bool Eq(const Tuple1& t1, const Tuple2& t2) {
+    return SameSizeTuplePrefixComparator::Eq(t1, t2) &&
+        ::std::tr1::get(t1) == ::std::tr1::get(t2);
+  }
+};
+
+}  // namespace gtest_internal
+
+template 
+inline bool operator==(const GTEST_10_TUPLE_(T)& t,
+                       const GTEST_10_TUPLE_(U)& u) {
+  return gtest_internal::SameSizeTuplePrefixComparator<
+      tuple_size::value,
+      tuple_size::value>::Eq(t, u);
+}
+
+template 
+inline bool operator!=(const GTEST_10_TUPLE_(T)& t,
+                       const GTEST_10_TUPLE_(U)& u) { return !(t == u); }
+
+// 6.1.4 Pairs.
+// Unimplemented.
+
+}  // namespace tr1
+}  // namespace std
+
+#undef GTEST_0_TUPLE_
+#undef GTEST_1_TUPLE_
+#undef GTEST_2_TUPLE_
+#undef GTEST_3_TUPLE_
+#undef GTEST_4_TUPLE_
+#undef GTEST_5_TUPLE_
+#undef GTEST_6_TUPLE_
+#undef GTEST_7_TUPLE_
+#undef GTEST_8_TUPLE_
+#undef GTEST_9_TUPLE_
+#undef GTEST_10_TUPLE_
+
+#undef GTEST_0_TYPENAMES_
+#undef GTEST_1_TYPENAMES_
+#undef GTEST_2_TYPENAMES_
+#undef GTEST_3_TYPENAMES_
+#undef GTEST_4_TYPENAMES_
+#undef GTEST_5_TYPENAMES_
+#undef GTEST_6_TYPENAMES_
+#undef GTEST_7_TYPENAMES_
+#undef GTEST_8_TYPENAMES_
+#undef GTEST_9_TYPENAMES_
+#undef GTEST_10_TYPENAMES_
+
+#undef GTEST_DECLARE_TUPLE_AS_FRIEND_
+#undef GTEST_BY_REF_
+#undef GTEST_ADD_REF_
+#undef GTEST_TUPLE_ELEMENT_
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TUPLE_H_
+# elif GTEST_ENV_HAS_STD_TUPLE_
+#  include 
+// C++11 puts its tuple into the ::std namespace rather than
+// ::std::tr1.  gtest expects tuple to live in ::std::tr1, so put it there.
+// This causes undefined behavior, but supported compilers react in
+// the way we intend.
+namespace std {
+namespace tr1 {
+using ::std::get;
+using ::std::make_tuple;
+using ::std::tuple;
+using ::std::tuple_element;
+using ::std::tuple_size;
+}
+}
+
+# elif GTEST_OS_SYMBIAN
+
+// On Symbian, BOOST_HAS_TR1_TUPLE causes Boost's TR1 tuple library to
+// use STLport's tuple implementation, which unfortunately doesn't
+// work as the copy of STLport distributed with Symbian is incomplete.
+// By making sure BOOST_HAS_TR1_TUPLE is undefined, we force Boost to
+// use its own tuple implementation.
+#  ifdef BOOST_HAS_TR1_TUPLE
+#   undef BOOST_HAS_TR1_TUPLE
+#  endif  // BOOST_HAS_TR1_TUPLE
+
+// This prevents , which defines
+// BOOST_HAS_TR1_TUPLE, from being #included by Boost's .
+#  define BOOST_TR1_DETAIL_CONFIG_HPP_INCLUDED
+#  include 
+
+# elif defined(__GNUC__) && (GTEST_GCC_VER_ >= 40000)
+// GCC 4.0+ implements tr1/tuple in the  header.  This does
+// not conform to the TR1 spec, which requires the header to be .
+
+#  if !GTEST_HAS_RTTI && GTEST_GCC_VER_ < 40302
+// Until version 4.3.2, gcc has a bug that causes ,
+// which is #included by , to not compile when RTTI is
+// disabled.  _TR1_FUNCTIONAL is the header guard for
+// .  Hence the following #define is a hack to prevent
+//  from being included.
+#   define _TR1_FUNCTIONAL 1
+#   include 
+#   undef _TR1_FUNCTIONAL  // Allows the user to #include
+                        //  if he chooses to.
+#  else
+#   include   // NOLINT
+#  endif  // !GTEST_HAS_RTTI && GTEST_GCC_VER_ < 40302
+
+# else
+// If the compiler is not GCC 4.0+, we assume the user is using a
+// spec-conforming TR1 implementation.
+#  include   // NOLINT
+# endif  // GTEST_USE_OWN_TR1_TUPLE
+
+#endif  // GTEST_HAS_TR1_TUPLE
+
+// Determines whether clone(2) is supported.
+// Usually it will only be available on Linux, excluding
+// Linux on the Itanium architecture.
+// Also see http://linux.die.net/man/2/clone.
+#ifndef GTEST_HAS_CLONE
+// The user didn't tell us, so we need to figure it out.
+
+# if GTEST_OS_LINUX && !defined(__ia64__)
+#  if GTEST_OS_LINUX_ANDROID
+// On Android, clone() is only available on ARM starting with Gingerbread.
+#    if defined(__arm__) && __ANDROID_API__ >= 9
+#     define GTEST_HAS_CLONE 1
+#    else
+#     define GTEST_HAS_CLONE 0
+#    endif
+#  else
+#   define GTEST_HAS_CLONE 1
+#  endif
+# else
+#  define GTEST_HAS_CLONE 0
+# endif  // GTEST_OS_LINUX && !defined(__ia64__)
+
+#endif  // GTEST_HAS_CLONE
+
+// Determines whether to support stream redirection. This is used to test
+// output correctness and to implement death tests.
+#ifndef GTEST_HAS_STREAM_REDIRECTION
+// By default, we assume that stream redirection is supported on all
+// platforms except known mobile ones.
+# if GTEST_OS_WINDOWS_MOBILE || GTEST_OS_SYMBIAN
+#  define GTEST_HAS_STREAM_REDIRECTION 0
+# else
+#  define GTEST_HAS_STREAM_REDIRECTION 1
+# endif  // !GTEST_OS_WINDOWS_MOBILE && !GTEST_OS_SYMBIAN
+#endif  // GTEST_HAS_STREAM_REDIRECTION
+
+// Determines whether to support death tests.
+// Google Test does not support death tests for VC 7.1 and earlier as
+// abort() in a VC 7.1 application compiled as GUI in debug config
+// pops up a dialog window that cannot be suppressed programmatically.
+#if (GTEST_OS_LINUX || GTEST_OS_CYGWIN || GTEST_OS_SOLARIS || \
+     (GTEST_OS_MAC && !GTEST_OS_IOS) || GTEST_OS_IOS_SIMULATOR || \
+     (GTEST_OS_WINDOWS_DESKTOP && _MSC_VER >= 1400) || \
+     GTEST_OS_WINDOWS_MINGW || GTEST_OS_AIX || GTEST_OS_HPUX || \
+     GTEST_OS_OPENBSD || GTEST_OS_QNX)
+# define GTEST_HAS_DEATH_TEST 1
+# include   // NOLINT
+#endif
+
+// We don't support MSVC 7.1 with exceptions disabled now.  Therefore
+// all the compilers we care about are adequate for supporting
+// value-parameterized tests.
+#define GTEST_HAS_PARAM_TEST 1
+
+// Determines whether to support type-driven tests.
+
+// Typed tests need  and variadic macros, which GCC, VC++ 8.0,
+// Sun Pro CC, IBM Visual Age, and HP aCC support.
+#if defined(__GNUC__) || (_MSC_VER >= 1400) || defined(__SUNPRO_CC) || \
+    defined(__IBMCPP__) || defined(__HP_aCC)
+# define GTEST_HAS_TYPED_TEST 1
+# define GTEST_HAS_TYPED_TEST_P 1
+#endif
+
+// Determines whether to support Combine(). This only makes sense when
+// value-parameterized tests are enabled.  The implementation doesn't
+// work on Sun Studio since it doesn't understand templated conversion
+// operators.
+#if GTEST_HAS_PARAM_TEST && GTEST_HAS_TR1_TUPLE && !defined(__SUNPRO_CC)
+# define GTEST_HAS_COMBINE 1
+#endif
+
+// Determines whether the system compiler uses UTF-16 for encoding wide strings.
+#define GTEST_WIDE_STRING_USES_UTF16_ \
+    (GTEST_OS_WINDOWS || GTEST_OS_CYGWIN || GTEST_OS_SYMBIAN || GTEST_OS_AIX)
+
+// Determines whether test results can be streamed to a socket.
+#if GTEST_OS_LINUX
+# define GTEST_CAN_STREAM_RESULTS_ 1
+#endif
+
+// Defines some utility macros.
+
+// The GNU compiler emits a warning if nested "if" statements are followed by
+// an "else" statement and braces are not used to explicitly disambiguate the
+// "else" binding.  This leads to problems with code like:
+//
+//   if (gate)
+//     ASSERT_*(condition) << "Some message";
+//
+// The "switch (0) case 0:" idiom is used to suppress this.
+#ifdef __INTEL_COMPILER
+# define GTEST_AMBIGUOUS_ELSE_BLOCKER_
+#else
+# define GTEST_AMBIGUOUS_ELSE_BLOCKER_ switch (0) case 0: default:  // NOLINT
+#endif
+
+// Use this annotation at the end of a struct/class definition to
+// prevent the compiler from optimizing away instances that are never
+// used.  This is useful when all interesting logic happens inside the
+// c'tor and / or d'tor.  Example:
+//
+//   struct Foo {
+//     Foo() { ... }
+//   } GTEST_ATTRIBUTE_UNUSED_;
+//
+// Also use it after a variable or parameter declaration to tell the
+// compiler the variable/parameter does not have to be used.
+#if defined(__GNUC__) && !defined(COMPILER_ICC)
+# define GTEST_ATTRIBUTE_UNUSED_ __attribute__ ((unused))
+#else
+# define GTEST_ATTRIBUTE_UNUSED_
+#endif
+
+// A macro to disallow operator=
+// This should be used in the private: declarations for a class.
+#define GTEST_DISALLOW_ASSIGN_(type)\
+  void operator=(type const &)
+
+// A macro to disallow copy constructor and operator=
+// This should be used in the private: declarations for a class.
+#define GTEST_DISALLOW_COPY_AND_ASSIGN_(type)\
+  type(type const &);\
+  GTEST_DISALLOW_ASSIGN_(type)
+
+// Tell the compiler to warn about unused return values for functions declared
+// with this macro.  The macro should be used on function declarations
+// following the argument list:
+//
+//   Sprocket* AllocateSprocket() GTEST_MUST_USE_RESULT_;
+#if defined(__GNUC__) && (GTEST_GCC_VER_ >= 30400) && !defined(COMPILER_ICC)
+# define GTEST_MUST_USE_RESULT_ __attribute__ ((warn_unused_result))
+#else
+# define GTEST_MUST_USE_RESULT_
+#endif  // __GNUC__ && (GTEST_GCC_VER_ >= 30400) && !COMPILER_ICC
+
+// Determine whether the compiler supports Microsoft's Structured Exception
+// Handling.  This is supported by several Windows compilers but generally
+// does not exist on any other system.
+#ifndef GTEST_HAS_SEH
+// The user didn't tell us, so we need to figure it out.
+
+# if defined(_MSC_VER) || defined(__BORLANDC__)
+// These two compilers are known to support SEH.
+#  define GTEST_HAS_SEH 1
+# else
+// Assume no SEH.
+#  define GTEST_HAS_SEH 0
+# endif
+
+#endif  // GTEST_HAS_SEH
+
+#ifdef _MSC_VER
+
+# if GTEST_LINKED_AS_SHARED_LIBRARY
+#  define GTEST_API_ __declspec(dllimport)
+# elif GTEST_CREATE_SHARED_LIBRARY
+#  define GTEST_API_ __declspec(dllexport)
+# endif
+
+#endif  // _MSC_VER
+
+#ifndef GTEST_API_
+# define GTEST_API_
+#endif
+
+#ifdef __GNUC__
+// Ask the compiler to never inline a given function.
+# define GTEST_NO_INLINE_ __attribute__((noinline))
+#else
+# define GTEST_NO_INLINE_
+#endif
+
+// _LIBCPP_VERSION is defined by the libc++ library from the LLVM project.
+#if defined(__GLIBCXX__) || defined(_LIBCPP_VERSION)
+# define GTEST_HAS_CXXABI_H_ 1
+#else
+# define GTEST_HAS_CXXABI_H_ 0
+#endif
+
+namespace testing {
+
+class Message;
+
+namespace internal {
+
+// A secret type that Google Test users don't know about.  It has no
+// definition on purpose.  Therefore it's impossible to create a
+// Secret object, which is what we want.
+class Secret;
+
+// The GTEST_COMPILE_ASSERT_ macro can be used to verify that a compile time
+// expression is true. For example, you could use it to verify the
+// size of a static array:
+//
+//   GTEST_COMPILE_ASSERT_(ARRAYSIZE(content_type_names) == CONTENT_NUM_TYPES,
+//                         content_type_names_incorrect_size);
+//
+// or to make sure a struct is smaller than a certain size:
+//
+//   GTEST_COMPILE_ASSERT_(sizeof(foo) < 128, foo_too_large);
+//
+// The second argument to the macro is the name of the variable. If
+// the expression is false, most compilers will issue a warning/error
+// containing the name of the variable.
+
+template 
+struct CompileAssert {
+};
+
+#define GTEST_COMPILE_ASSERT_(expr, msg) \
+  typedef ::testing::internal::CompileAssert<(static_cast(expr))> \
+      msg[static_cast(expr) ? 1 : -1] GTEST_ATTRIBUTE_UNUSED_
+
+// Implementation details of GTEST_COMPILE_ASSERT_:
+//
+// - GTEST_COMPILE_ASSERT_ works by defining an array type that has -1
+//   elements (and thus is invalid) when the expression is false.
+//
+// - The simpler definition
+//
+//    #define GTEST_COMPILE_ASSERT_(expr, msg) typedef char msg[(expr) ? 1 : -1]
+//
+//   does not work, as gcc supports variable-length arrays whose sizes
+//   are determined at run-time (this is gcc's extension and not part
+//   of the C++ standard).  As a result, gcc fails to reject the
+//   following code with the simple definition:
+//
+//     int foo;
+//     GTEST_COMPILE_ASSERT_(foo, msg); // not supposed to compile as foo is
+//                                      // not a compile-time constant.
+//
+// - By using the type CompileAssert<(bool(expr))>, we ensures that
+//   expr is a compile-time constant.  (Template arguments must be
+//   determined at compile-time.)
+//
+// - The outter parentheses in CompileAssert<(bool(expr))> are necessary
+//   to work around a bug in gcc 3.4.4 and 4.0.1.  If we had written
+//
+//     CompileAssert
+//
+//   instead, these compilers will refuse to compile
+//
+//     GTEST_COMPILE_ASSERT_(5 > 0, some_message);
+//
+//   (They seem to think the ">" in "5 > 0" marks the end of the
+//   template argument list.)
+//
+// - The array size is (bool(expr) ? 1 : -1), instead of simply
+//
+//     ((expr) ? 1 : -1).
+//
+//   This is to avoid running into a bug in MS VC 7.1, which
+//   causes ((0.0) ? 1 : -1) to incorrectly evaluate to 1.
+
+// StaticAssertTypeEqHelper is used by StaticAssertTypeEq defined in gtest.h.
+//
+// This template is declared, but intentionally undefined.
+template 
+struct StaticAssertTypeEqHelper;
+
+template 
+struct StaticAssertTypeEqHelper {};
+
+#if GTEST_HAS_GLOBAL_STRING
+typedef ::string string;
+#else
+typedef ::std::string string;
+#endif  // GTEST_HAS_GLOBAL_STRING
+
+#if GTEST_HAS_GLOBAL_WSTRING
+typedef ::wstring wstring;
+#elif GTEST_HAS_STD_WSTRING
+typedef ::std::wstring wstring;
+#endif  // GTEST_HAS_GLOBAL_WSTRING
+
+// A helper for suppressing warnings on constant condition.  It just
+// returns 'condition'.
+GTEST_API_ bool IsTrue(bool condition);
+
+// Defines scoped_ptr.
+
+// This implementation of scoped_ptr is PARTIAL - it only contains
+// enough stuff to satisfy Google Test's need.
+template 
+class scoped_ptr {
+ public:
+  typedef T element_type;
+
+  explicit scoped_ptr(T* p = NULL) : ptr_(p) {}
+  ~scoped_ptr() { reset(); }
+
+  T& operator*() const { return *ptr_; }
+  T* operator->() const { return ptr_; }
+  T* get() const { return ptr_; }
+
+  T* release() {
+    T* const ptr = ptr_;
+    ptr_ = NULL;
+    return ptr;
+  }
+
+  void reset(T* p = NULL) {
+    if (p != ptr_) {
+      if (IsTrue(sizeof(T) > 0)) {  // Makes sure T is a complete type.
+        delete ptr_;
+      }
+      ptr_ = p;
+    }
+  }
+
+ private:
+  T* ptr_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(scoped_ptr);
+};
+
+// Defines RE.
+
+// A simple C++ wrapper for .  It uses the POSIX Extended
+// Regular Expression syntax.
+class GTEST_API_ RE {
+ public:
+  // A copy constructor is required by the Standard to initialize object
+  // references from r-values.
+  RE(const RE& other) { Init(other.pattern()); }
+
+  // Constructs an RE from a string.
+  RE(const ::std::string& regex) { Init(regex.c_str()); }  // NOLINT
+
+#if GTEST_HAS_GLOBAL_STRING
+
+  RE(const ::string& regex) { Init(regex.c_str()); }  // NOLINT
+
+#endif  // GTEST_HAS_GLOBAL_STRING
+
+  RE(const char* regex) { Init(regex); }  // NOLINT
+  ~RE();
+
+  // Returns the string representation of the regex.
+  const char* pattern() const { return pattern_; }
+
+  // FullMatch(str, re) returns true iff regular expression re matches
+  // the entire str.
+  // PartialMatch(str, re) returns true iff regular expression re
+  // matches a substring of str (including str itself).
+  //
+  // TODO(wan@google.com): make FullMatch() and PartialMatch() work
+  // when str contains NUL characters.
+  static bool FullMatch(const ::std::string& str, const RE& re) {
+    return FullMatch(str.c_str(), re);
+  }
+  static bool PartialMatch(const ::std::string& str, const RE& re) {
+    return PartialMatch(str.c_str(), re);
+  }
+
+#if GTEST_HAS_GLOBAL_STRING
+
+  static bool FullMatch(const ::string& str, const RE& re) {
+    return FullMatch(str.c_str(), re);
+  }
+  static bool PartialMatch(const ::string& str, const RE& re) {
+    return PartialMatch(str.c_str(), re);
+  }
+
+#endif  // GTEST_HAS_GLOBAL_STRING
+
+  static bool FullMatch(const char* str, const RE& re);
+  static bool PartialMatch(const char* str, const RE& re);
+
+ private:
+  void Init(const char* regex);
+
+  // We use a const char* instead of an std::string, as Google Test used to be
+  // used where std::string is not available.  TODO(wan@google.com): change to
+  // std::string.
+  const char* pattern_;
+  bool is_valid_;
+
+#if GTEST_USES_POSIX_RE
+
+  regex_t full_regex_;     // For FullMatch().
+  regex_t partial_regex_;  // For PartialMatch().
+
+#else  // GTEST_USES_SIMPLE_RE
+
+  const char* full_pattern_;  // For FullMatch();
+
+#endif
+
+  GTEST_DISALLOW_ASSIGN_(RE);
+};
+
+// Formats a source file path and a line number as they would appear
+// in an error message from the compiler used to compile this code.
+GTEST_API_ ::std::string FormatFileLocation(const char* file, int line);
+
+// Formats a file location for compiler-independent XML output.
+// Although this function is not platform dependent, we put it next to
+// FormatFileLocation in order to contrast the two functions.
+GTEST_API_ ::std::string FormatCompilerIndependentFileLocation(const char* file,
+                                                               int line);
+
+// Defines logging utilities:
+//   GTEST_LOG_(severity) - logs messages at the specified severity level. The
+//                          message itself is streamed into the macro.
+//   LogToStderr()  - directs all log messages to stderr.
+//   FlushInfoLog() - flushes informational log messages.
+
+enum GTestLogSeverity {
+  GTEST_INFO,
+  GTEST_WARNING,
+  GTEST_ERROR,
+  GTEST_FATAL
+};
+
+// Formats log entry severity, provides a stream object for streaming the
+// log message, and terminates the message with a newline when going out of
+// scope.
+class GTEST_API_ GTestLog {
+ public:
+  GTestLog(GTestLogSeverity severity, const char* file, int line);
+
+  // Flushes the buffers and, if severity is GTEST_FATAL, aborts the program.
+  ~GTestLog();
+
+  ::std::ostream& GetStream() { return ::std::cerr; }
+
+ private:
+  const GTestLogSeverity severity_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(GTestLog);
+};
+
+#define GTEST_LOG_(severity) \
+    ::testing::internal::GTestLog(::testing::internal::GTEST_##severity, \
+                                  __FILE__, __LINE__).GetStream()
+
+inline void LogToStderr() {}
+inline void FlushInfoLog() { fflush(NULL); }
+
+// INTERNAL IMPLEMENTATION - DO NOT USE.
+//
+// GTEST_CHECK_ is an all-mode assert. It aborts the program if the condition
+// is not satisfied.
+//  Synopsys:
+//    GTEST_CHECK_(boolean_condition);
+//     or
+//    GTEST_CHECK_(boolean_condition) << "Additional message";
+//
+//    This checks the condition and if the condition is not satisfied
+//    it prints message about the condition violation, including the
+//    condition itself, plus additional message streamed into it, if any,
+//    and then it aborts the program. It aborts the program irrespective of
+//    whether it is built in the debug mode or not.
+#define GTEST_CHECK_(condition) \
+    GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+    if (::testing::internal::IsTrue(condition)) \
+      ; \
+    else \
+      GTEST_LOG_(FATAL) << "Condition " #condition " failed. "
+
+// An all-mode assert to verify that the given POSIX-style function
+// call returns 0 (indicating success).  Known limitation: this
+// doesn't expand to a balanced 'if' statement, so enclose the macro
+// in {} if you need to use it as the only statement in an 'if'
+// branch.
+#define GTEST_CHECK_POSIX_SUCCESS_(posix_call) \
+  if (const int gtest_error = (posix_call)) \
+    GTEST_LOG_(FATAL) << #posix_call << "failed with error " \
+                      << gtest_error
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Use ImplicitCast_ as a safe version of static_cast for upcasting in
+// the type hierarchy (e.g. casting a Foo* to a SuperclassOfFoo* or a
+// const Foo*).  When you use ImplicitCast_, the compiler checks that
+// the cast is safe.  Such explicit ImplicitCast_s are necessary in
+// surprisingly many situations where C++ demands an exact type match
+// instead of an argument type convertable to a target type.
+//
+// The syntax for using ImplicitCast_ is the same as for static_cast:
+//
+//   ImplicitCast_(expr)
+//
+// ImplicitCast_ would have been part of the C++ standard library,
+// but the proposal was submitted too late.  It will probably make
+// its way into the language in the future.
+//
+// This relatively ugly name is intentional. It prevents clashes with
+// similar functions users may have (e.g., implicit_cast). The internal
+// namespace alone is not enough because the function can be found by ADL.
+template
+inline To ImplicitCast_(To x) { return x; }
+
+// When you upcast (that is, cast a pointer from type Foo to type
+// SuperclassOfFoo), it's fine to use ImplicitCast_<>, since upcasts
+// always succeed.  When you downcast (that is, cast a pointer from
+// type Foo to type SubclassOfFoo), static_cast<> isn't safe, because
+// how do you know the pointer is really of type SubclassOfFoo?  It
+// could be a bare Foo, or of type DifferentSubclassOfFoo.  Thus,
+// when you downcast, you should use this macro.  In debug mode, we
+// use dynamic_cast<> to double-check the downcast is legal (we die
+// if it's not).  In normal mode, we do the efficient static_cast<>
+// instead.  Thus, it's important to test in debug mode to make sure
+// the cast is legal!
+//    This is the only place in the code we should use dynamic_cast<>.
+// In particular, you SHOULDN'T be using dynamic_cast<> in order to
+// do RTTI (eg code like this:
+//    if (dynamic_cast(foo)) HandleASubclass1Object(foo);
+//    if (dynamic_cast(foo)) HandleASubclass2Object(foo);
+// You should design the code some other way not to need this.
+//
+// This relatively ugly name is intentional. It prevents clashes with
+// similar functions users may have (e.g., down_cast). The internal
+// namespace alone is not enough because the function can be found by ADL.
+template  // use like this: DownCast_(foo);
+inline To DownCast_(From* f) {  // so we only accept pointers
+  // Ensures that To is a sub-type of From *.  This test is here only
+  // for compile-time type checking, and has no overhead in an
+  // optimized build at run-time, as it will be optimized away
+  // completely.
+  if (false) {
+    const To to = NULL;
+    ::testing::internal::ImplicitCast_(to);
+  }
+
+#if GTEST_HAS_RTTI
+  // RTTI: debug mode only!
+  GTEST_CHECK_(f == NULL || dynamic_cast(f) != NULL);
+#endif
+  return static_cast(f);
+}
+
+// Downcasts the pointer of type Base to Derived.
+// Derived must be a subclass of Base. The parameter MUST
+// point to a class of type Derived, not any subclass of it.
+// When RTTI is available, the function performs a runtime
+// check to enforce this.
+template 
+Derived* CheckedDowncastToActualType(Base* base) {
+#if GTEST_HAS_RTTI
+  GTEST_CHECK_(typeid(*base) == typeid(Derived));
+  return dynamic_cast(base);  // NOLINT
+#else
+  return static_cast(base);  // Poor man's downcast.
+#endif
+}
+
+#if GTEST_HAS_STREAM_REDIRECTION
+
+// Defines the stderr capturer:
+//   CaptureStdout     - starts capturing stdout.
+//   GetCapturedStdout - stops capturing stdout and returns the captured string.
+//   CaptureStderr     - starts capturing stderr.
+//   GetCapturedStderr - stops capturing stderr and returns the captured string.
+//
+GTEST_API_ void CaptureStdout();
+GTEST_API_ std::string GetCapturedStdout();
+GTEST_API_ void CaptureStderr();
+GTEST_API_ std::string GetCapturedStderr();
+
+#endif  // GTEST_HAS_STREAM_REDIRECTION
+
+
+#if GTEST_HAS_DEATH_TEST
+
+const ::std::vector& GetInjectableArgvs();
+void SetInjectableArgvs(const ::std::vector*
+                             new_argvs);
+
+// A copy of all command line arguments.  Set by InitGoogleTest().
+extern ::std::vector g_argvs;
+
+#endif  // GTEST_HAS_DEATH_TEST
+
+// Defines synchronization primitives.
+
+#if GTEST_HAS_PTHREAD
+
+// Sleeps for (roughly) n milli-seconds.  This function is only for
+// testing Google Test's own constructs.  Don't use it in user tests,
+// either directly or indirectly.
+inline void SleepMilliseconds(int n) {
+  const timespec time = {
+    0,                  // 0 seconds.
+    n * 1000L * 1000L,  // And n ms.
+  };
+  nanosleep(&time, NULL);
+}
+
+// Allows a controller thread to pause execution of newly created
+// threads until notified.  Instances of this class must be created
+// and destroyed in the controller thread.
+//
+// This class is only for testing Google Test's own constructs. Do not
+// use it in user tests, either directly or indirectly.
+class Notification {
+ public:
+  Notification() : notified_(false) {
+    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_init(&mutex_, NULL));
+  }
+  ~Notification() {
+    pthread_mutex_destroy(&mutex_);
+  }
+
+  // Notifies all threads created with this notification to start. Must
+  // be called from the controller thread.
+  void Notify() {
+    pthread_mutex_lock(&mutex_);
+    notified_ = true;
+    pthread_mutex_unlock(&mutex_);
+  }
+
+  // Blocks until the controller thread notifies. Must be called from a test
+  // thread.
+  void WaitForNotification() {
+    for (;;) {
+      pthread_mutex_lock(&mutex_);
+      const bool notified = notified_;
+      pthread_mutex_unlock(&mutex_);
+      if (notified)
+        break;
+      SleepMilliseconds(10);
+    }
+  }
+
+ private:
+  pthread_mutex_t mutex_;
+  bool notified_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(Notification);
+};
+
+// As a C-function, ThreadFuncWithCLinkage cannot be templated itself.
+// Consequently, it cannot select a correct instantiation of ThreadWithParam
+// in order to call its Run(). Introducing ThreadWithParamBase as a
+// non-templated base class for ThreadWithParam allows us to bypass this
+// problem.
+class ThreadWithParamBase {
+ public:
+  virtual ~ThreadWithParamBase() {}
+  virtual void Run() = 0;
+};
+
+// pthread_create() accepts a pointer to a function type with the C linkage.
+// According to the Standard (7.5/1), function types with different linkages
+// are different even if they are otherwise identical.  Some compilers (for
+// example, SunStudio) treat them as different types.  Since class methods
+// cannot be defined with C-linkage we need to define a free C-function to
+// pass into pthread_create().
+extern "C" inline void* ThreadFuncWithCLinkage(void* thread) {
+  static_cast(thread)->Run();
+  return NULL;
+}
+
+// Helper class for testing Google Test's multi-threading constructs.
+// To use it, write:
+//
+//   void ThreadFunc(int param) { /* Do things with param */ }
+//   Notification thread_can_start;
+//   ...
+//   // The thread_can_start parameter is optional; you can supply NULL.
+//   ThreadWithParam thread(&ThreadFunc, 5, &thread_can_start);
+//   thread_can_start.Notify();
+//
+// These classes are only for testing Google Test's own constructs. Do
+// not use them in user tests, either directly or indirectly.
+template 
+class ThreadWithParam : public ThreadWithParamBase {
+ public:
+  typedef void (*UserThreadFunc)(T);
+
+  ThreadWithParam(
+      UserThreadFunc func, T param, Notification* thread_can_start)
+      : func_(func),
+        param_(param),
+        thread_can_start_(thread_can_start),
+        finished_(false) {
+    ThreadWithParamBase* const base = this;
+    // The thread can be created only after all fields except thread_
+    // have been initialized.
+    GTEST_CHECK_POSIX_SUCCESS_(
+        pthread_create(&thread_, 0, &ThreadFuncWithCLinkage, base));
+  }
+  ~ThreadWithParam() { Join(); }
+
+  void Join() {
+    if (!finished_) {
+      GTEST_CHECK_POSIX_SUCCESS_(pthread_join(thread_, 0));
+      finished_ = true;
+    }
+  }
+
+  virtual void Run() {
+    if (thread_can_start_ != NULL)
+      thread_can_start_->WaitForNotification();
+    func_(param_);
+  }
+
+ private:
+  const UserThreadFunc func_;  // User-supplied thread function.
+  const T param_;  // User-supplied parameter to the thread function.
+  // When non-NULL, used to block execution until the controller thread
+  // notifies.
+  Notification* const thread_can_start_;
+  bool finished_;  // true iff we know that the thread function has finished.
+  pthread_t thread_;  // The native thread object.
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ThreadWithParam);
+};
+
+// MutexBase and Mutex implement mutex on pthreads-based platforms. They
+// are used in conjunction with class MutexLock:
+//
+//   Mutex mutex;
+//   ...
+//   MutexLock lock(&mutex);  // Acquires the mutex and releases it at the end
+//                            // of the current scope.
+//
+// MutexBase implements behavior for both statically and dynamically
+// allocated mutexes.  Do not use MutexBase directly.  Instead, write
+// the following to define a static mutex:
+//
+//   GTEST_DEFINE_STATIC_MUTEX_(g_some_mutex);
+//
+// You can forward declare a static mutex like this:
+//
+//   GTEST_DECLARE_STATIC_MUTEX_(g_some_mutex);
+//
+// To create a dynamic mutex, just define an object of type Mutex.
+class MutexBase {
+ public:
+  // Acquires this mutex.
+  void Lock() {
+    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_lock(&mutex_));
+    owner_ = pthread_self();
+    has_owner_ = true;
+  }
+
+  // Releases this mutex.
+  void Unlock() {
+    // Since the lock is being released the owner_ field should no longer be
+    // considered valid. We don't protect writing to has_owner_ here, as it's
+    // the caller's responsibility to ensure that the current thread holds the
+    // mutex when this is called.
+    has_owner_ = false;
+    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_unlock(&mutex_));
+  }
+
+  // Does nothing if the current thread holds the mutex. Otherwise, crashes
+  // with high probability.
+  void AssertHeld() const {
+    GTEST_CHECK_(has_owner_ && pthread_equal(owner_, pthread_self()))
+        << "The current thread is not holding the mutex @" << this;
+  }
+
+  // A static mutex may be used before main() is entered.  It may even
+  // be used before the dynamic initialization stage.  Therefore we
+  // must be able to initialize a static mutex object at link time.
+  // This means MutexBase has to be a POD and its member variables
+  // have to be public.
+ public:
+  pthread_mutex_t mutex_;  // The underlying pthread mutex.
+  // has_owner_ indicates whether the owner_ field below contains a valid thread
+  // ID and is therefore safe to inspect (e.g., to use in pthread_equal()). All
+  // accesses to the owner_ field should be protected by a check of this field.
+  // An alternative might be to memset() owner_ to all zeros, but there's no
+  // guarantee that a zero'd pthread_t is necessarily invalid or even different
+  // from pthread_self().
+  bool has_owner_;
+  pthread_t owner_;  // The thread holding the mutex.
+};
+
+// Forward-declares a static mutex.
+# define GTEST_DECLARE_STATIC_MUTEX_(mutex) \
+    extern ::testing::internal::MutexBase mutex
+
+// Defines and statically (i.e. at link time) initializes a static mutex.
+// The initialization list here does not explicitly initialize each field,
+// instead relying on default initialization for the unspecified fields. In
+// particular, the owner_ field (a pthread_t) is not explicitly initialized.
+// This allows initialization to work whether pthread_t is a scalar or struct.
+// The flag -Wmissing-field-initializers must not be specified for this to work.
+# define GTEST_DEFINE_STATIC_MUTEX_(mutex) \
+    ::testing::internal::MutexBase mutex = { PTHREAD_MUTEX_INITIALIZER, false }
+
+// The Mutex class can only be used for mutexes created at runtime. It
+// shares its API with MutexBase otherwise.
+class Mutex : public MutexBase {
+ public:
+  Mutex() {
+    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_init(&mutex_, NULL));
+    has_owner_ = false;
+  }
+  ~Mutex() {
+    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_destroy(&mutex_));
+  }
+
+ private:
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(Mutex);
+};
+
+// We cannot name this class MutexLock as the ctor declaration would
+// conflict with a macro named MutexLock, which is defined on some
+// platforms.  Hence the typedef trick below.
+class GTestMutexLock {
+ public:
+  explicit GTestMutexLock(MutexBase* mutex)
+      : mutex_(mutex) { mutex_->Lock(); }
+
+  ~GTestMutexLock() { mutex_->Unlock(); }
+
+ private:
+  MutexBase* const mutex_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(GTestMutexLock);
+};
+
+typedef GTestMutexLock MutexLock;
+
+// Helpers for ThreadLocal.
+
+// pthread_key_create() requires DeleteThreadLocalValue() to have
+// C-linkage.  Therefore it cannot be templatized to access
+// ThreadLocal.  Hence the need for class
+// ThreadLocalValueHolderBase.
+class ThreadLocalValueHolderBase {
+ public:
+  virtual ~ThreadLocalValueHolderBase() {}
+};
+
+// Called by pthread to delete thread-local data stored by
+// pthread_setspecific().
+extern "C" inline void DeleteThreadLocalValue(void* value_holder) {
+  delete static_cast(value_holder);
+}
+
+// Implements thread-local storage on pthreads-based systems.
+//
+//   // Thread 1
+//   ThreadLocal tl(100);  // 100 is the default value for each thread.
+//
+//   // Thread 2
+//   tl.set(150);  // Changes the value for thread 2 only.
+//   EXPECT_EQ(150, tl.get());
+//
+//   // Thread 1
+//   EXPECT_EQ(100, tl.get());  // In thread 1, tl has the original value.
+//   tl.set(200);
+//   EXPECT_EQ(200, tl.get());
+//
+// The template type argument T must have a public copy constructor.
+// In addition, the default ThreadLocal constructor requires T to have
+// a public default constructor.
+//
+// An object managed for a thread by a ThreadLocal instance is deleted
+// when the thread exits.  Or, if the ThreadLocal instance dies in
+// that thread, when the ThreadLocal dies.  It's the user's
+// responsibility to ensure that all other threads using a ThreadLocal
+// have exited when it dies, or the per-thread objects for those
+// threads will not be deleted.
+//
+// Google Test only uses global ThreadLocal objects.  That means they
+// will die after main() has returned.  Therefore, no per-thread
+// object managed by Google Test will be leaked as long as all threads
+// using Google Test have exited when main() returns.
+template 
+class ThreadLocal {
+ public:
+  ThreadLocal() : key_(CreateKey()),
+                  default_() {}
+  explicit ThreadLocal(const T& value) : key_(CreateKey()),
+                                         default_(value) {}
+
+  ~ThreadLocal() {
+    // Destroys the managed object for the current thread, if any.
+    DeleteThreadLocalValue(pthread_getspecific(key_));
+
+    // Releases resources associated with the key.  This will *not*
+    // delete managed objects for other threads.
+    GTEST_CHECK_POSIX_SUCCESS_(pthread_key_delete(key_));
+  }
+
+  T* pointer() { return GetOrCreateValue(); }
+  const T* pointer() const { return GetOrCreateValue(); }
+  const T& get() const { return *pointer(); }
+  void set(const T& value) { *pointer() = value; }
+
+ private:
+  // Holds a value of type T.
+  class ValueHolder : public ThreadLocalValueHolderBase {
+   public:
+    explicit ValueHolder(const T& value) : value_(value) {}
+
+    T* pointer() { return &value_; }
+
+   private:
+    T value_;
+    GTEST_DISALLOW_COPY_AND_ASSIGN_(ValueHolder);
+  };
+
+  static pthread_key_t CreateKey() {
+    pthread_key_t key;
+    // When a thread exits, DeleteThreadLocalValue() will be called on
+    // the object managed for that thread.
+    GTEST_CHECK_POSIX_SUCCESS_(
+        pthread_key_create(&key, &DeleteThreadLocalValue));
+    return key;
+  }
+
+  T* GetOrCreateValue() const {
+    ThreadLocalValueHolderBase* const holder =
+        static_cast(pthread_getspecific(key_));
+    if (holder != NULL) {
+      return CheckedDowncastToActualType(holder)->pointer();
+    }
+
+    ValueHolder* const new_holder = new ValueHolder(default_);
+    ThreadLocalValueHolderBase* const holder_base = new_holder;
+    GTEST_CHECK_POSIX_SUCCESS_(pthread_setspecific(key_, holder_base));
+    return new_holder->pointer();
+  }
+
+  // A key pthreads uses for looking up per-thread values.
+  const pthread_key_t key_;
+  const T default_;  // The default value for each thread.
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ThreadLocal);
+};
+
+# define GTEST_IS_THREADSAFE 1
+
+#else  // GTEST_HAS_PTHREAD
+
+// A dummy implementation of synchronization primitives (mutex, lock,
+// and thread-local variable).  Necessary for compiling Google Test where
+// mutex is not supported - using Google Test in multiple threads is not
+// supported on such platforms.
+
+class Mutex {
+ public:
+  Mutex() {}
+  void Lock() {}
+  void Unlock() {}
+  void AssertHeld() const {}
+};
+
+# define GTEST_DECLARE_STATIC_MUTEX_(mutex) \
+  extern ::testing::internal::Mutex mutex
+
+# define GTEST_DEFINE_STATIC_MUTEX_(mutex) ::testing::internal::Mutex mutex
+
+class GTestMutexLock {
+ public:
+  explicit GTestMutexLock(Mutex*) {}  // NOLINT
+};
+
+typedef GTestMutexLock MutexLock;
+
+template 
+class ThreadLocal {
+ public:
+  ThreadLocal() : value_() {}
+  explicit ThreadLocal(const T& value) : value_(value) {}
+  T* pointer() { return &value_; }
+  const T* pointer() const { return &value_; }
+  const T& get() const { return value_; }
+  void set(const T& value) { value_ = value; }
+ private:
+  T value_;
+};
+
+// The above synchronization primitives have dummy implementations.
+// Therefore Google Test is not thread-safe.
+# define GTEST_IS_THREADSAFE 0
+
+#endif  // GTEST_HAS_PTHREAD
+
+// Returns the number of threads running in the process, or 0 to indicate that
+// we cannot detect it.
+GTEST_API_ size_t GetThreadCount();
+
+// Passing non-POD classes through ellipsis (...) crashes the ARM
+// compiler and generates a warning in Sun Studio.  The Nokia Symbian
+// and the IBM XL C/C++ compiler try to instantiate a copy constructor
+// for objects passed through ellipsis (...), failing for uncopyable
+// objects.  We define this to ensure that only POD is passed through
+// ellipsis on these systems.
+#if defined(__SYMBIAN32__) || defined(__IBMCPP__) || defined(__SUNPRO_CC)
+// We lose support for NULL detection where the compiler doesn't like
+// passing non-POD classes through ellipsis (...).
+# define GTEST_ELLIPSIS_NEEDS_POD_ 1
+#else
+# define GTEST_CAN_COMPARE_NULL 1
+#endif
+
+// The Nokia Symbian and IBM XL C/C++ compilers cannot decide between
+// const T& and const T* in a function template.  These compilers
+// _can_ decide between class template specializations for T and T*,
+// so a tr1::type_traits-like is_pointer works.
+#if defined(__SYMBIAN32__) || defined(__IBMCPP__)
+# define GTEST_NEEDS_IS_POINTER_ 1
+#endif
+
+template 
+struct bool_constant {
+  typedef bool_constant type;
+  static const bool value = bool_value;
+};
+template  const bool bool_constant::value;
+
+typedef bool_constant false_type;
+typedef bool_constant true_type;
+
+template 
+struct is_pointer : public false_type {};
+
+template 
+struct is_pointer : public true_type {};
+
+template 
+struct IteratorTraits {
+  typedef typename Iterator::value_type value_type;
+};
+
+template 
+struct IteratorTraits {
+  typedef T value_type;
+};
+
+template 
+struct IteratorTraits {
+  typedef T value_type;
+};
+
+#if GTEST_OS_WINDOWS
+# define GTEST_PATH_SEP_ "\\"
+# define GTEST_HAS_ALT_PATH_SEP_ 1
+// The biggest signed integer type the compiler supports.
+typedef __int64 BiggestInt;
+#else
+# define GTEST_PATH_SEP_ "/"
+# define GTEST_HAS_ALT_PATH_SEP_ 0
+typedef long long BiggestInt;  // NOLINT
+#endif  // GTEST_OS_WINDOWS
+
+// Utilities for char.
+
+// isspace(int ch) and friends accept an unsigned char or EOF.  char
+// may be signed, depending on the compiler (or compiler flags).
+// Therefore we need to cast a char to unsigned char before calling
+// isspace(), etc.
+
+inline bool IsAlpha(char ch) {
+  return isalpha(static_cast(ch)) != 0;
+}
+inline bool IsAlNum(char ch) {
+  return isalnum(static_cast(ch)) != 0;
+}
+inline bool IsDigit(char ch) {
+  return isdigit(static_cast(ch)) != 0;
+}
+inline bool IsLower(char ch) {
+  return islower(static_cast(ch)) != 0;
+}
+inline bool IsSpace(char ch) {
+  return isspace(static_cast(ch)) != 0;
+}
+inline bool IsUpper(char ch) {
+  return isupper(static_cast(ch)) != 0;
+}
+inline bool IsXDigit(char ch) {
+  return isxdigit(static_cast(ch)) != 0;
+}
+inline bool IsXDigit(wchar_t ch) {
+  const unsigned char low_byte = static_cast(ch);
+  return ch == low_byte && isxdigit(low_byte) != 0;
+}
+
+inline char ToLower(char ch) {
+  return static_cast(tolower(static_cast(ch)));
+}
+inline char ToUpper(char ch) {
+  return static_cast(toupper(static_cast(ch)));
+}
+
+// The testing::internal::posix namespace holds wrappers for common
+// POSIX functions.  These wrappers hide the differences between
+// Windows/MSVC and POSIX systems.  Since some compilers define these
+// standard functions as macros, the wrapper cannot have the same name
+// as the wrapped function.
+
+namespace posix {
+
+// Functions with a different name on Windows.
+
+#if GTEST_OS_WINDOWS
+
+typedef struct _stat StatStruct;
+
+# ifdef __BORLANDC__
+inline int IsATTY(int fd) { return isatty(fd); }
+inline int StrCaseCmp(const char* s1, const char* s2) {
+  return stricmp(s1, s2);
+}
+inline char* StrDup(const char* src) { return strdup(src); }
+# else  // !__BORLANDC__
+#  if GTEST_OS_WINDOWS_MOBILE
+inline int IsATTY(int /* fd */) { return 0; }
+#  else
+inline int IsATTY(int fd) { return _isatty(fd); }
+#  endif  // GTEST_OS_WINDOWS_MOBILE
+inline int StrCaseCmp(const char* s1, const char* s2) {
+  return _stricmp(s1, s2);
+}
+inline char* StrDup(const char* src) { return _strdup(src); }
+# endif  // __BORLANDC__
+
+# if GTEST_OS_WINDOWS_MOBILE
+inline int FileNo(FILE* file) { return reinterpret_cast(_fileno(file)); }
+// Stat(), RmDir(), and IsDir() are not needed on Windows CE at this
+// time and thus not defined there.
+# else
+inline int FileNo(FILE* file) { return _fileno(file); }
+inline int Stat(const char* path, StatStruct* buf) { return _stat(path, buf); }
+inline int RmDir(const char* dir) { return _rmdir(dir); }
+inline bool IsDir(const StatStruct& st) {
+  return (_S_IFDIR & st.st_mode) != 0;
+}
+# endif  // GTEST_OS_WINDOWS_MOBILE
+
+#else
+
+typedef struct stat StatStruct;
+
+inline int FileNo(FILE* file) { return fileno(file); }
+inline int IsATTY(int fd) { return isatty(fd); }
+inline int Stat(const char* path, StatStruct* buf) { return stat(path, buf); }
+inline int StrCaseCmp(const char* s1, const char* s2) {
+  return strcasecmp(s1, s2);
+}
+inline char* StrDup(const char* src) { return strdup(src); }
+inline int RmDir(const char* dir) { return rmdir(dir); }
+inline bool IsDir(const StatStruct& st) { return S_ISDIR(st.st_mode); }
+
+#endif  // GTEST_OS_WINDOWS
+
+// Functions deprecated by MSVC 8.0.
+
+#ifdef _MSC_VER
+// Temporarily disable warning 4996 (deprecated function).
+# pragma warning(push)
+# pragma warning(disable:4996)
+#endif
+
+inline const char* StrNCpy(char* dest, const char* src, size_t n) {
+  return strncpy(dest, src, n);
+}
+
+// ChDir(), FReopen(), FDOpen(), Read(), Write(), Close(), and
+// StrError() aren't needed on Windows CE at this time and thus not
+// defined there.
+
+#if !GTEST_OS_WINDOWS_MOBILE
+inline int ChDir(const char* dir) { return chdir(dir); }
+#endif
+inline FILE* FOpen(const char* path, const char* mode) {
+  return fopen(path, mode);
+}
+#if !GTEST_OS_WINDOWS_MOBILE
+inline FILE *FReopen(const char* path, const char* mode, FILE* stream) {
+  return freopen(path, mode, stream);
+}
+inline FILE* FDOpen(int fd, const char* mode) { return fdopen(fd, mode); }
+#endif
+inline int FClose(FILE* fp) { return fclose(fp); }
+#if !GTEST_OS_WINDOWS_MOBILE
+inline int Read(int fd, void* buf, unsigned int count) {
+  return static_cast(read(fd, buf, count));
+}
+inline int Write(int fd, const void* buf, unsigned int count) {
+  return static_cast(write(fd, buf, count));
+}
+inline int Close(int fd) { return close(fd); }
+inline const char* StrError(int errnum) { return strerror(errnum); }
+#endif
+inline const char* GetEnv(const char* name) {
+#if GTEST_OS_WINDOWS_MOBILE
+  // We are on Windows CE, which has no environment variables.
+  return NULL;
+#elif defined(__BORLANDC__) || defined(__SunOS_5_8) || defined(__SunOS_5_9)
+  // Environment variables which we programmatically clear will be set to the
+  // empty string rather than unset (NULL).  Handle that case.
+  const char* const env = getenv(name);
+  return (env != NULL && env[0] != '\0') ? env : NULL;
+#else
+  return getenv(name);
+#endif
+}
+
+#ifdef _MSC_VER
+# pragma warning(pop)  // Restores the warning state.
+#endif
+
+#if GTEST_OS_WINDOWS_MOBILE
+// Windows CE has no C library. The abort() function is used in
+// several places in Google Test. This implementation provides a reasonable
+// imitation of standard behaviour.
+void Abort();
+#else
+inline void Abort() { abort(); }
+#endif  // GTEST_OS_WINDOWS_MOBILE
+
+}  // namespace posix
+
+// MSVC "deprecates" snprintf and issues warnings wherever it is used.  In
+// order to avoid these warnings, we need to use _snprintf or _snprintf_s on
+// MSVC-based platforms.  We map the GTEST_SNPRINTF_ macro to the appropriate
+// function in order to achieve that.  We use macro definition here because
+// snprintf is a variadic function.
+#if _MSC_VER >= 1400 && !GTEST_OS_WINDOWS_MOBILE
+// MSVC 2005 and above support variadic macros.
+# define GTEST_SNPRINTF_(buffer, size, format, ...) \
+     _snprintf_s(buffer, size, size, format, __VA_ARGS__)
+#elif defined(_MSC_VER)
+// Windows CE does not define _snprintf_s and MSVC prior to 2005 doesn't
+// complain about _snprintf.
+# define GTEST_SNPRINTF_ _snprintf
+#else
+# define GTEST_SNPRINTF_ snprintf
+#endif
+
+// The maximum number a BiggestInt can represent.  This definition
+// works no matter BiggestInt is represented in one's complement or
+// two's complement.
+//
+// We cannot rely on numeric_limits in STL, as __int64 and long long
+// are not part of standard C++ and numeric_limits doesn't need to be
+// defined for them.
+const BiggestInt kMaxBiggestInt =
+    ~(static_cast(1) << (8*sizeof(BiggestInt) - 1));
+
+// This template class serves as a compile-time function from size to
+// type.  It maps a size in bytes to a primitive type with that
+// size. e.g.
+//
+//   TypeWithSize<4>::UInt
+//
+// is typedef-ed to be unsigned int (unsigned integer made up of 4
+// bytes).
+//
+// Such functionality should belong to STL, but I cannot find it
+// there.
+//
+// Google Test uses this class in the implementation of floating-point
+// comparison.
+//
+// For now it only handles UInt (unsigned int) as that's all Google Test
+// needs.  Other types can be easily added in the future if need
+// arises.
+template 
+class TypeWithSize {
+ public:
+  // This prevents the user from using TypeWithSize with incorrect
+  // values of N.
+  typedef void UInt;
+};
+
+// The specialization for size 4.
+template <>
+class TypeWithSize<4> {
+ public:
+  // unsigned int has size 4 in both gcc and MSVC.
+  //
+  // As base/basictypes.h doesn't compile on Windows, we cannot use
+  // uint32, uint64, and etc here.
+  typedef int Int;
+  typedef unsigned int UInt;
+};
+
+// The specialization for size 8.
+template <>
+class TypeWithSize<8> {
+ public:
+#if GTEST_OS_WINDOWS
+  typedef __int64 Int;
+  typedef unsigned __int64 UInt;
+#else
+  typedef long long Int;  // NOLINT
+  typedef unsigned long long UInt;  // NOLINT
+#endif  // GTEST_OS_WINDOWS
+};
+
+// Integer types of known sizes.
+typedef TypeWithSize<4>::Int Int32;
+typedef TypeWithSize<4>::UInt UInt32;
+typedef TypeWithSize<8>::Int Int64;
+typedef TypeWithSize<8>::UInt UInt64;
+typedef TypeWithSize<8>::Int TimeInMillis;  // Represents time in milliseconds.
+
+// Utilities for command line flags and environment variables.
+
+// Macro for referencing flags.
+#define GTEST_FLAG(name) FLAGS_gtest_##name
+
+// Macros for declaring flags.
+#define GTEST_DECLARE_bool_(name) GTEST_API_ extern bool GTEST_FLAG(name)
+#define GTEST_DECLARE_int32_(name) \
+    GTEST_API_ extern ::testing::internal::Int32 GTEST_FLAG(name)
+#define GTEST_DECLARE_string_(name) \
+    GTEST_API_ extern ::std::string GTEST_FLAG(name)
+
+// Macros for defining flags.
+#define GTEST_DEFINE_bool_(name, default_val, doc) \
+    GTEST_API_ bool GTEST_FLAG(name) = (default_val)
+#define GTEST_DEFINE_int32_(name, default_val, doc) \
+    GTEST_API_ ::testing::internal::Int32 GTEST_FLAG(name) = (default_val)
+#define GTEST_DEFINE_string_(name, default_val, doc) \
+    GTEST_API_ ::std::string GTEST_FLAG(name) = (default_val)
+
+// Thread annotations
+#define GTEST_EXCLUSIVE_LOCK_REQUIRED_(locks)
+#define GTEST_LOCK_EXCLUDED_(locks)
+
+// Parses 'str' for a 32-bit signed integer.  If successful, writes the result
+// to *value and returns true; otherwise leaves *value unchanged and returns
+// false.
+// TODO(chandlerc): Find a better way to refactor flag and environment parsing
+// out of both gtest-port.cc and gtest.cc to avoid exporting this utility
+// function.
+bool ParseInt32(const Message& src_text, const char* str, Int32* value);
+
+// Parses a bool/Int32/string from the environment variable
+// corresponding to the given Google Test flag.
+bool BoolFromGTestEnv(const char* flag, bool default_val);
+GTEST_API_ Int32 Int32FromGTestEnv(const char* flag, Int32 default_val);
+const char* StringFromGTestEnv(const char* flag, const char* default_val);
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PORT_H_
+
+#if GTEST_OS_LINUX
+# include 
+# include 
+# include 
+# include 
+#endif  // GTEST_OS_LINUX
+
+#if GTEST_HAS_EXCEPTIONS
+# include 
+#endif
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+//
+// The Google C++ Testing Framework (Google Test)
+//
+// This header file defines the Message class.
+//
+// IMPORTANT NOTE: Due to limitation of the C++ language, we have to
+// leave some internal implementation details in this header file.
+// They are clearly marked by comments like this:
+//
+//   // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+//
+// Such code is NOT meant to be used by a user directly, and is subject
+// to CHANGE WITHOUT NOTICE.  Therefore DO NOT DEPEND ON IT in a user
+// program!
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_MESSAGE_H_
+#define GTEST_INCLUDE_GTEST_GTEST_MESSAGE_H_
+
+#include 
+
+
+// Ensures that there is at least one operator<< in the global namespace.
+// See Message& operator<<(...) below for why.
+void operator<<(const testing::internal::Secret&, int);
+
+namespace testing {
+
+// The Message class works like an ostream repeater.
+//
+// Typical usage:
+//
+//   1. You stream a bunch of values to a Message object.
+//      It will remember the text in a stringstream.
+//   2. Then you stream the Message object to an ostream.
+//      This causes the text in the Message to be streamed
+//      to the ostream.
+//
+// For example;
+//
+//   testing::Message foo;
+//   foo << 1 << " != " << 2;
+//   std::cout << foo;
+//
+// will print "1 != 2".
+//
+// Message is not intended to be inherited from.  In particular, its
+// destructor is not virtual.
+//
+// Note that stringstream behaves differently in gcc and in MSVC.  You
+// can stream a NULL char pointer to it in the former, but not in the
+// latter (it causes an access violation if you do).  The Message
+// class hides this difference by treating a NULL char pointer as
+// "(null)".
+class GTEST_API_ Message {
+ private:
+  // The type of basic IO manipulators (endl, ends, and flush) for
+  // narrow streams.
+  typedef std::ostream& (*BasicNarrowIoManip)(std::ostream&);
+
+ public:
+  // Constructs an empty Message.
+  Message();
+
+  // Copy constructor.
+  Message(const Message& msg) : ss_(new ::std::stringstream) {  // NOLINT
+    *ss_ << msg.GetString();
+  }
+
+  // Constructs a Message from a C-string.
+  explicit Message(const char* str) : ss_(new ::std::stringstream) {
+    *ss_ << str;
+  }
+
+#if GTEST_OS_SYMBIAN
+  // Streams a value (either a pointer or not) to this object.
+  template 
+  inline Message& operator <<(const T& value) {
+    StreamHelper(typename internal::is_pointer::type(), value);
+    return *this;
+  }
+#else
+  // Streams a non-pointer value to this object.
+  template 
+  inline Message& operator <<(const T& val) {
+    // Some libraries overload << for STL containers.  These
+    // overloads are defined in the global namespace instead of ::std.
+    //
+    // C++'s symbol lookup rule (i.e. Koenig lookup) says that these
+    // overloads are visible in either the std namespace or the global
+    // namespace, but not other namespaces, including the testing
+    // namespace which Google Test's Message class is in.
+    //
+    // To allow STL containers (and other types that has a << operator
+    // defined in the global namespace) to be used in Google Test
+    // assertions, testing::Message must access the custom << operator
+    // from the global namespace.  With this using declaration,
+    // overloads of << defined in the global namespace and those
+    // visible via Koenig lookup are both exposed in this function.
+    using ::operator <<;
+    *ss_ << val;
+    return *this;
+  }
+
+  // Streams a pointer value to this object.
+  //
+  // This function is an overload of the previous one.  When you
+  // stream a pointer to a Message, this definition will be used as it
+  // is more specialized.  (The C++ Standard, section
+  // [temp.func.order].)  If you stream a non-pointer, then the
+  // previous definition will be used.
+  //
+  // The reason for this overload is that streaming a NULL pointer to
+  // ostream is undefined behavior.  Depending on the compiler, you
+  // may get "0", "(nil)", "(null)", or an access violation.  To
+  // ensure consistent result across compilers, we always treat NULL
+  // as "(null)".
+  template 
+  inline Message& operator <<(T* const& pointer) {  // NOLINT
+    if (pointer == NULL) {
+      *ss_ << "(null)";
+    } else {
+      *ss_ << pointer;
+    }
+    return *this;
+  }
+#endif  // GTEST_OS_SYMBIAN
+
+  // Since the basic IO manipulators are overloaded for both narrow
+  // and wide streams, we have to provide this specialized definition
+  // of operator <<, even though its body is the same as the
+  // templatized version above.  Without this definition, streaming
+  // endl or other basic IO manipulators to Message will confuse the
+  // compiler.
+  Message& operator <<(BasicNarrowIoManip val) {
+    *ss_ << val;
+    return *this;
+  }
+
+  // Instead of 1/0, we want to see true/false for bool values.
+  Message& operator <<(bool b) {
+    return *this << (b ? "true" : "false");
+  }
+
+  // These two overloads allow streaming a wide C string to a Message
+  // using the UTF-8 encoding.
+  Message& operator <<(const wchar_t* wide_c_str);
+  Message& operator <<(wchar_t* wide_c_str);
+
+#if GTEST_HAS_STD_WSTRING
+  // Converts the given wide string to a narrow string using the UTF-8
+  // encoding, and streams the result to this Message object.
+  Message& operator <<(const ::std::wstring& wstr);
+#endif  // GTEST_HAS_STD_WSTRING
+
+#if GTEST_HAS_GLOBAL_WSTRING
+  // Converts the given wide string to a narrow string using the UTF-8
+  // encoding, and streams the result to this Message object.
+  Message& operator <<(const ::wstring& wstr);
+#endif  // GTEST_HAS_GLOBAL_WSTRING
+
+  // Gets the text streamed to this object so far as an std::string.
+  // Each '\0' character in the buffer is replaced with "\\0".
+  //
+  // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+  std::string GetString() const;
+
+ private:
+
+#if GTEST_OS_SYMBIAN
+  // These are needed as the Nokia Symbian Compiler cannot decide between
+  // const T& and const T* in a function template. The Nokia compiler _can_
+  // decide between class template specializations for T and T*, so a
+  // tr1::type_traits-like is_pointer works, and we can overload on that.
+  template 
+  inline void StreamHelper(internal::true_type /*is_pointer*/, T* pointer) {
+    if (pointer == NULL) {
+      *ss_ << "(null)";
+    } else {
+      *ss_ << pointer;
+    }
+  }
+  template 
+  inline void StreamHelper(internal::false_type /*is_pointer*/,
+                           const T& value) {
+    // See the comments in Message& operator <<(const T&) above for why
+    // we need this using statement.
+    using ::operator <<;
+    *ss_ << value;
+  }
+#endif  // GTEST_OS_SYMBIAN
+
+  // We'll hold the text streamed to this object here.
+  const internal::scoped_ptr< ::std::stringstream> ss_;
+
+  // We declare (but don't implement) this to prevent the compiler
+  // from implementing the assignment operator.
+  void operator=(const Message&);
+};
+
+// Streams a Message to an ostream.
+inline std::ostream& operator <<(std::ostream& os, const Message& sb) {
+  return os << sb.GetString();
+}
+
+namespace internal {
+
+// Converts a streamable value to an std::string.  A NULL pointer is
+// converted to "(null)".  When the input value is a ::string,
+// ::std::string, ::wstring, or ::std::wstring object, each NUL
+// character in it is replaced with "\\0".
+template 
+std::string StreamableToString(const T& streamable) {
+  return (Message() << streamable).GetString();
+}
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_MESSAGE_H_
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Authors: wan@google.com (Zhanyong Wan), eefacm@gmail.com (Sean Mcafee)
+//
+// The Google C++ Testing Framework (Google Test)
+//
+// This header file declares the String class and functions used internally by
+// Google Test.  They are subject to change without notice. They should not used
+// by code external to Google Test.
+//
+// This header file is #included by .
+// It should not be #included by other files.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_STRING_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_STRING_H_
+
+#ifdef __BORLANDC__
+// string.h is not guaranteed to provide strcpy on C++ Builder.
+# include 
+#endif
+
+#include 
+#include 
+
+
+namespace testing {
+namespace internal {
+
+// String - an abstract class holding static string utilities.
+class GTEST_API_ String {
+ public:
+  // Static utility methods
+
+  // Clones a 0-terminated C string, allocating memory using new.  The
+  // caller is responsible for deleting the return value using
+  // delete[].  Returns the cloned string, or NULL if the input is
+  // NULL.
+  //
+  // This is different from strdup() in string.h, which allocates
+  // memory using malloc().
+  static const char* CloneCString(const char* c_str);
+
+#if GTEST_OS_WINDOWS_MOBILE
+  // Windows CE does not have the 'ANSI' versions of Win32 APIs. To be
+  // able to pass strings to Win32 APIs on CE we need to convert them
+  // to 'Unicode', UTF-16.
+
+  // Creates a UTF-16 wide string from the given ANSI string, allocating
+  // memory using new. The caller is responsible for deleting the return
+  // value using delete[]. Returns the wide string, or NULL if the
+  // input is NULL.
+  //
+  // The wide string is created using the ANSI codepage (CP_ACP) to
+  // match the behaviour of the ANSI versions of Win32 calls and the
+  // C runtime.
+  static LPCWSTR AnsiToUtf16(const char* c_str);
+
+  // Creates an ANSI string from the given wide string, allocating
+  // memory using new. The caller is responsible for deleting the return
+  // value using delete[]. Returns the ANSI string, or NULL if the
+  // input is NULL.
+  //
+  // The returned string is created using the ANSI codepage (CP_ACP) to
+  // match the behaviour of the ANSI versions of Win32 calls and the
+  // C runtime.
+  static const char* Utf16ToAnsi(LPCWSTR utf16_str);
+#endif
+
+  // Compares two C strings.  Returns true iff they have the same content.
+  //
+  // Unlike strcmp(), this function can handle NULL argument(s).  A
+  // NULL C string is considered different to any non-NULL C string,
+  // including the empty string.
+  static bool CStringEquals(const char* lhs, const char* rhs);
+
+  // Converts a wide C string to a String using the UTF-8 encoding.
+  // NULL will be converted to "(null)".  If an error occurred during
+  // the conversion, "(failed to convert from wide string)" is
+  // returned.
+  static std::string ShowWideCString(const wchar_t* wide_c_str);
+
+  // Compares two wide C strings.  Returns true iff they have the same
+  // content.
+  //
+  // Unlike wcscmp(), this function can handle NULL argument(s).  A
+  // NULL C string is considered different to any non-NULL C string,
+  // including the empty string.
+  static bool WideCStringEquals(const wchar_t* lhs, const wchar_t* rhs);
+
+  // Compares two C strings, ignoring case.  Returns true iff they
+  // have the same content.
+  //
+  // Unlike strcasecmp(), this function can handle NULL argument(s).
+  // A NULL C string is considered different to any non-NULL C string,
+  // including the empty string.
+  static bool CaseInsensitiveCStringEquals(const char* lhs,
+                                           const char* rhs);
+
+  // Compares two wide C strings, ignoring case.  Returns true iff they
+  // have the same content.
+  //
+  // Unlike wcscasecmp(), this function can handle NULL argument(s).
+  // A NULL C string is considered different to any non-NULL wide C string,
+  // including the empty string.
+  // NB: The implementations on different platforms slightly differ.
+  // On windows, this method uses _wcsicmp which compares according to LC_CTYPE
+  // environment variable. On GNU platform this method uses wcscasecmp
+  // which compares according to LC_CTYPE category of the current locale.
+  // On MacOS X, it uses towlower, which also uses LC_CTYPE category of the
+  // current locale.
+  static bool CaseInsensitiveWideCStringEquals(const wchar_t* lhs,
+                                               const wchar_t* rhs);
+
+  // Returns true iff the given string ends with the given suffix, ignoring
+  // case. Any string is considered to end with an empty suffix.
+  static bool EndsWithCaseInsensitive(
+      const std::string& str, const std::string& suffix);
+
+  // Formats an int value as "%02d".
+  static std::string FormatIntWidth2(int value);  // "%02d" for width == 2
+
+  // Formats an int value as "%X".
+  static std::string FormatHexInt(int value);
+
+  // Formats a byte as "%02X".
+  static std::string FormatByte(unsigned char value);
+
+ private:
+  String();  // Not meant to be instantiated.
+};  // class String
+
+// Gets the content of the stringstream's buffer as an std::string.  Each '\0'
+// character in the buffer is replaced with "\\0".
+GTEST_API_ std::string StringStreamToString(::std::stringstream* stream);
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_STRING_H_
+// Copyright 2008, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: keith.ray@gmail.com (Keith Ray)
+//
+// Google Test filepath utilities
+//
+// This header file declares classes and functions used internally by
+// Google Test.  They are subject to change without notice.
+//
+// This file is #included in .
+// Do not include this header file separately!
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_FILEPATH_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_FILEPATH_H_
+
+
+namespace testing {
+namespace internal {
+
+// FilePath - a class for file and directory pathname manipulation which
+// handles platform-specific conventions (like the pathname separator).
+// Used for helper functions for naming files in a directory for xml output.
+// Except for Set methods, all methods are const or static, which provides an
+// "immutable value object" -- useful for peace of mind.
+// A FilePath with a value ending in a path separator ("like/this/") represents
+// a directory, otherwise it is assumed to represent a file. In either case,
+// it may or may not represent an actual file or directory in the file system.
+// Names are NOT checked for syntax correctness -- no checking for illegal
+// characters, malformed paths, etc.
+
+class GTEST_API_ FilePath {
+ public:
+  FilePath() : pathname_("") { }
+  FilePath(const FilePath& rhs) : pathname_(rhs.pathname_) { }
+
+  explicit FilePath(const std::string& pathname) : pathname_(pathname) {
+    Normalize();
+  }
+
+  FilePath& operator=(const FilePath& rhs) {
+    Set(rhs);
+    return *this;
+  }
+
+  void Set(const FilePath& rhs) {
+    pathname_ = rhs.pathname_;
+  }
+
+  const std::string& string() const { return pathname_; }
+  const char* c_str() const { return pathname_.c_str(); }
+
+  // Returns the current working directory, or "" if unsuccessful.
+  static FilePath GetCurrentDir();
+
+  // Given directory = "dir", base_name = "test", number = 0,
+  // extension = "xml", returns "dir/test.xml". If number is greater
+  // than zero (e.g., 12), returns "dir/test_12.xml".
+  // On Windows platform, uses \ as the separator rather than /.
+  static FilePath MakeFileName(const FilePath& directory,
+                               const FilePath& base_name,
+                               int number,
+                               const char* extension);
+
+  // Given directory = "dir", relative_path = "test.xml",
+  // returns "dir/test.xml".
+  // On Windows, uses \ as the separator rather than /.
+  static FilePath ConcatPaths(const FilePath& directory,
+                              const FilePath& relative_path);
+
+  // Returns a pathname for a file that does not currently exist. The pathname
+  // will be directory/base_name.extension or
+  // directory/base_name_.extension if directory/base_name.extension
+  // already exists. The number will be incremented until a pathname is found
+  // that does not already exist.
+  // Examples: 'dir/foo_test.xml' or 'dir/foo_test_1.xml'.
+  // There could be a race condition if two or more processes are calling this
+  // function at the same time -- they could both pick the same filename.
+  static FilePath GenerateUniqueFileName(const FilePath& directory,
+                                         const FilePath& base_name,
+                                         const char* extension);
+
+  // Returns true iff the path is "".
+  bool IsEmpty() const { return pathname_.empty(); }
+
+  // If input name has a trailing separator character, removes it and returns
+  // the name, otherwise return the name string unmodified.
+  // On Windows platform, uses \ as the separator, other platforms use /.
+  FilePath RemoveTrailingPathSeparator() const;
+
+  // Returns a copy of the FilePath with the directory part removed.
+  // Example: FilePath("path/to/file").RemoveDirectoryName() returns
+  // FilePath("file"). If there is no directory part ("just_a_file"), it returns
+  // the FilePath unmodified. If there is no file part ("just_a_dir/") it
+  // returns an empty FilePath ("").
+  // On Windows platform, '\' is the path separator, otherwise it is '/'.
+  FilePath RemoveDirectoryName() const;
+
+  // RemoveFileName returns the directory path with the filename removed.
+  // Example: FilePath("path/to/file").RemoveFileName() returns "path/to/".
+  // If the FilePath is "a_file" or "/a_file", RemoveFileName returns
+  // FilePath("./") or, on Windows, FilePath(".\\"). If the filepath does
+  // not have a file, like "just/a/dir/", it returns the FilePath unmodified.
+  // On Windows platform, '\' is the path separator, otherwise it is '/'.
+  FilePath RemoveFileName() const;
+
+  // Returns a copy of the FilePath with the case-insensitive extension removed.
+  // Example: FilePath("dir/file.exe").RemoveExtension("EXE") returns
+  // FilePath("dir/file"). If a case-insensitive extension is not
+  // found, returns a copy of the original FilePath.
+  FilePath RemoveExtension(const char* extension) const;
+
+  // Creates directories so that path exists. Returns true if successful or if
+  // the directories already exist; returns false if unable to create
+  // directories for any reason. Will also return false if the FilePath does
+  // not represent a directory (that is, it doesn't end with a path separator).
+  bool CreateDirectoriesRecursively() const;
+
+  // Create the directory so that path exists. Returns true if successful or
+  // if the directory already exists; returns false if unable to create the
+  // directory for any reason, including if the parent directory does not
+  // exist. Not named "CreateDirectory" because that's a macro on Windows.
+  bool CreateFolder() const;
+
+  // Returns true if FilePath describes something in the file-system,
+  // either a file, directory, or whatever, and that something exists.
+  bool FileOrDirectoryExists() const;
+
+  // Returns true if pathname describes a directory in the file-system
+  // that exists.
+  bool DirectoryExists() const;
+
+  // Returns true if FilePath ends with a path separator, which indicates that
+  // it is intended to represent a directory. Returns false otherwise.
+  // This does NOT check that a directory (or file) actually exists.
+  bool IsDirectory() const;
+
+  // Returns true if pathname describes a root directory. (Windows has one
+  // root directory per disk drive.)
+  bool IsRootDirectory() const;
+
+  // Returns true if pathname describes an absolute path.
+  bool IsAbsolutePath() const;
+
+ private:
+  // Replaces multiple consecutive separators with a single separator.
+  // For example, "bar///foo" becomes "bar/foo". Does not eliminate other
+  // redundancies that might be in a pathname involving "." or "..".
+  //
+  // A pathname with multiple consecutive separators may occur either through
+  // user error or as a result of some scripts or APIs that generate a pathname
+  // with a trailing separator. On other platforms the same API or script
+  // may NOT generate a pathname with a trailing "/". Then elsewhere that
+  // pathname may have another "/" and pathname components added to it,
+  // without checking for the separator already being there.
+  // The script language and operating system may allow paths like "foo//bar"
+  // but some of the functions in FilePath will not handle that correctly. In
+  // particular, RemoveTrailingPathSeparator() only removes one separator, and
+  // it is called in CreateDirectoriesRecursively() assuming that it will change
+  // a pathname from directory syntax (trailing separator) to filename syntax.
+  //
+  // On Windows this method also replaces the alternate path separator '/' with
+  // the primary path separator '\\', so that for example "bar\\/\\foo" becomes
+  // "bar\\foo".
+
+  void Normalize();
+
+  // Returns a pointer to the last occurence of a valid path separator in
+  // the FilePath. On Windows, for example, both '/' and '\' are valid path
+  // separators. Returns NULL if no path separator was found.
+  const char* FindLastPathSeparator() const;
+
+  std::string pathname_;
+};  // class FilePath
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_FILEPATH_H_
+// This file was GENERATED by command:
+//     pump.py gtest-type-util.h.pump
+// DO NOT EDIT BY HAND!!!
+
+// Copyright 2008 Google Inc.
+// All Rights Reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+
+// Type utilities needed for implementing typed and type-parameterized
+// tests.  This file is generated by a SCRIPT.  DO NOT EDIT BY HAND!
+//
+// Currently we support at most 50 types in a list, and at most 50
+// type-parameterized tests in one type-parameterized test case.
+// Please contact googletestframework@googlegroups.com if you need
+// more.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TYPE_UTIL_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TYPE_UTIL_H_
+
+
+// #ifdef __GNUC__ is too general here.  It is possible to use gcc without using
+// libstdc++ (which is where cxxabi.h comes from).
+# if GTEST_HAS_CXXABI_H_
+#  include 
+# elif defined(__HP_aCC)
+#  include 
+# endif  // GTEST_HASH_CXXABI_H_
+
+namespace testing {
+namespace internal {
+
+// GetTypeName() returns a human-readable name of type T.
+// NB: This function is also used in Google Mock, so don't move it inside of
+// the typed-test-only section below.
+template 
+std::string GetTypeName() {
+# if GTEST_HAS_RTTI
+
+  const char* const name = typeid(T).name();
+#  if GTEST_HAS_CXXABI_H_ || defined(__HP_aCC)
+  int status = 0;
+  // gcc's implementation of typeid(T).name() mangles the type name,
+  // so we have to demangle it.
+#   if GTEST_HAS_CXXABI_H_
+  using abi::__cxa_demangle;
+#   endif  // GTEST_HAS_CXXABI_H_
+  char* const readable_name = __cxa_demangle(name, 0, 0, &status);
+  const std::string name_str(status == 0 ? readable_name : name);
+  free(readable_name);
+  return name_str;
+#  else
+  return name;
+#  endif  // GTEST_HAS_CXXABI_H_ || __HP_aCC
+
+# else
+
+  return "";
+
+# endif  // GTEST_HAS_RTTI
+}
+
+#if GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
+
+// AssertyTypeEq::type is defined iff T1 and T2 are the same
+// type.  This can be used as a compile-time assertion to ensure that
+// two types are equal.
+
+template 
+struct AssertTypeEq;
+
+template 
+struct AssertTypeEq {
+  typedef bool type;
+};
+
+// A unique type used as the default value for the arguments of class
+// template Types.  This allows us to simulate variadic templates
+// (e.g. Types, Type, and etc), which C++ doesn't
+// support directly.
+struct None {};
+
+// The following family of struct and struct templates are used to
+// represent type lists.  In particular, TypesN
+// represents a type list with N types (T1, T2, ..., and TN) in it.
+// Except for Types0, every struct in the family has two member types:
+// Head for the first type in the list, and Tail for the rest of the
+// list.
+
+// The empty type list.
+struct Types0 {};
+
+// Type lists of length 1, 2, 3, and so on.
+
+template 
+struct Types1 {
+  typedef T1 Head;
+  typedef Types0 Tail;
+};
+template 
+struct Types2 {
+  typedef T1 Head;
+  typedef Types1 Tail;
+};
+
+template 
+struct Types3 {
+  typedef T1 Head;
+  typedef Types2 Tail;
+};
+
+template 
+struct Types4 {
+  typedef T1 Head;
+  typedef Types3 Tail;
+};
+
+template 
+struct Types5 {
+  typedef T1 Head;
+  typedef Types4 Tail;
+};
+
+template 
+struct Types6 {
+  typedef T1 Head;
+  typedef Types5 Tail;
+};
+
+template 
+struct Types7 {
+  typedef T1 Head;
+  typedef Types6 Tail;
+};
+
+template 
+struct Types8 {
+  typedef T1 Head;
+  typedef Types7 Tail;
+};
+
+template 
+struct Types9 {
+  typedef T1 Head;
+  typedef Types8 Tail;
+};
+
+template 
+struct Types10 {
+  typedef T1 Head;
+  typedef Types9 Tail;
+};
+
+template 
+struct Types11 {
+  typedef T1 Head;
+  typedef Types10 Tail;
+};
+
+template 
+struct Types12 {
+  typedef T1 Head;
+  typedef Types11 Tail;
+};
+
+template 
+struct Types13 {
+  typedef T1 Head;
+  typedef Types12 Tail;
+};
+
+template 
+struct Types14 {
+  typedef T1 Head;
+  typedef Types13 Tail;
+};
+
+template 
+struct Types15 {
+  typedef T1 Head;
+  typedef Types14 Tail;
+};
+
+template 
+struct Types16 {
+  typedef T1 Head;
+  typedef Types15 Tail;
+};
+
+template 
+struct Types17 {
+  typedef T1 Head;
+  typedef Types16 Tail;
+};
+
+template 
+struct Types18 {
+  typedef T1 Head;
+  typedef Types17 Tail;
+};
+
+template 
+struct Types19 {
+  typedef T1 Head;
+  typedef Types18 Tail;
+};
+
+template 
+struct Types20 {
+  typedef T1 Head;
+  typedef Types19 Tail;
+};
+
+template 
+struct Types21 {
+  typedef T1 Head;
+  typedef Types20 Tail;
+};
+
+template 
+struct Types22 {
+  typedef T1 Head;
+  typedef Types21 Tail;
+};
+
+template 
+struct Types23 {
+  typedef T1 Head;
+  typedef Types22 Tail;
+};
+
+template 
+struct Types24 {
+  typedef T1 Head;
+  typedef Types23 Tail;
+};
+
+template 
+struct Types25 {
+  typedef T1 Head;
+  typedef Types24 Tail;
+};
+
+template 
+struct Types26 {
+  typedef T1 Head;
+  typedef Types25 Tail;
+};
+
+template 
+struct Types27 {
+  typedef T1 Head;
+  typedef Types26 Tail;
+};
+
+template 
+struct Types28 {
+  typedef T1 Head;
+  typedef Types27 Tail;
+};
+
+template 
+struct Types29 {
+  typedef T1 Head;
+  typedef Types28 Tail;
+};
+
+template 
+struct Types30 {
+  typedef T1 Head;
+  typedef Types29 Tail;
+};
+
+template 
+struct Types31 {
+  typedef T1 Head;
+  typedef Types30 Tail;
+};
+
+template 
+struct Types32 {
+  typedef T1 Head;
+  typedef Types31 Tail;
+};
+
+template 
+struct Types33 {
+  typedef T1 Head;
+  typedef Types32 Tail;
+};
+
+template 
+struct Types34 {
+  typedef T1 Head;
+  typedef Types33 Tail;
+};
+
+template 
+struct Types35 {
+  typedef T1 Head;
+  typedef Types34 Tail;
+};
+
+template 
+struct Types36 {
+  typedef T1 Head;
+  typedef Types35 Tail;
+};
+
+template 
+struct Types37 {
+  typedef T1 Head;
+  typedef Types36 Tail;
+};
+
+template 
+struct Types38 {
+  typedef T1 Head;
+  typedef Types37 Tail;
+};
+
+template 
+struct Types39 {
+  typedef T1 Head;
+  typedef Types38 Tail;
+};
+
+template 
+struct Types40 {
+  typedef T1 Head;
+  typedef Types39 Tail;
+};
+
+template 
+struct Types41 {
+  typedef T1 Head;
+  typedef Types40 Tail;
+};
+
+template 
+struct Types42 {
+  typedef T1 Head;
+  typedef Types41 Tail;
+};
+
+template 
+struct Types43 {
+  typedef T1 Head;
+  typedef Types42 Tail;
+};
+
+template 
+struct Types44 {
+  typedef T1 Head;
+  typedef Types43 Tail;
+};
+
+template 
+struct Types45 {
+  typedef T1 Head;
+  typedef Types44 Tail;
+};
+
+template 
+struct Types46 {
+  typedef T1 Head;
+  typedef Types45 Tail;
+};
+
+template 
+struct Types47 {
+  typedef T1 Head;
+  typedef Types46 Tail;
+};
+
+template 
+struct Types48 {
+  typedef T1 Head;
+  typedef Types47 Tail;
+};
+
+template 
+struct Types49 {
+  typedef T1 Head;
+  typedef Types48 Tail;
+};
+
+template 
+struct Types50 {
+  typedef T1 Head;
+  typedef Types49 Tail;
+};
+
+
+}  // namespace internal
+
+// We don't want to require the users to write TypesN<...> directly,
+// as that would require them to count the length.  Types<...> is much
+// easier to write, but generates horrible messages when there is a
+// compiler error, as gcc insists on printing out each template
+// argument, even if it has the default value (this means Types
+// will appear as Types in the compiler
+// errors).
+//
+// Our solution is to combine the best part of the two approaches: a
+// user would write Types, and Google Test will translate
+// that to TypesN internally to make error messages
+// readable.  The translation is done by the 'type' member of the
+// Types template.
+template 
+struct Types {
+  typedef internal::Types50 type;
+};
+
+template <>
+struct Types {
+  typedef internal::Types0 type;
+};
+template 
+struct Types {
+  typedef internal::Types1 type;
+};
+template 
+struct Types {
+  typedef internal::Types2 type;
+};
+template 
+struct Types {
+  typedef internal::Types3 type;
+};
+template 
+struct Types {
+  typedef internal::Types4 type;
+};
+template 
+struct Types {
+  typedef internal::Types5 type;
+};
+template 
+struct Types {
+  typedef internal::Types6 type;
+};
+template 
+struct Types {
+  typedef internal::Types7 type;
+};
+template 
+struct Types {
+  typedef internal::Types8 type;
+};
+template 
+struct Types {
+  typedef internal::Types9 type;
+};
+template 
+struct Types {
+  typedef internal::Types10 type;
+};
+template 
+struct Types {
+  typedef internal::Types11 type;
+};
+template 
+struct Types {
+  typedef internal::Types12 type;
+};
+template 
+struct Types {
+  typedef internal::Types13 type;
+};
+template 
+struct Types {
+  typedef internal::Types14 type;
+};
+template 
+struct Types {
+  typedef internal::Types15 type;
+};
+template 
+struct Types {
+  typedef internal::Types16 type;
+};
+template 
+struct Types {
+  typedef internal::Types17 type;
+};
+template 
+struct Types {
+  typedef internal::Types18 type;
+};
+template 
+struct Types {
+  typedef internal::Types19 type;
+};
+template 
+struct Types {
+  typedef internal::Types20 type;
+};
+template 
+struct Types {
+  typedef internal::Types21 type;
+};
+template 
+struct Types {
+  typedef internal::Types22 type;
+};
+template 
+struct Types {
+  typedef internal::Types23 type;
+};
+template 
+struct Types {
+  typedef internal::Types24 type;
+};
+template 
+struct Types {
+  typedef internal::Types25 type;
+};
+template 
+struct Types {
+  typedef internal::Types26 type;
+};
+template 
+struct Types {
+  typedef internal::Types27 type;
+};
+template 
+struct Types {
+  typedef internal::Types28 type;
+};
+template 
+struct Types {
+  typedef internal::Types29 type;
+};
+template 
+struct Types {
+  typedef internal::Types30 type;
+};
+template 
+struct Types {
+  typedef internal::Types31 type;
+};
+template 
+struct Types {
+  typedef internal::Types32 type;
+};
+template 
+struct Types {
+  typedef internal::Types33 type;
+};
+template 
+struct Types {
+  typedef internal::Types34 type;
+};
+template 
+struct Types {
+  typedef internal::Types35 type;
+};
+template 
+struct Types {
+  typedef internal::Types36 type;
+};
+template 
+struct Types {
+  typedef internal::Types37 type;
+};
+template 
+struct Types {
+  typedef internal::Types38 type;
+};
+template 
+struct Types {
+  typedef internal::Types39 type;
+};
+template 
+struct Types {
+  typedef internal::Types40 type;
+};
+template 
+struct Types {
+  typedef internal::Types41 type;
+};
+template 
+struct Types {
+  typedef internal::Types42 type;
+};
+template 
+struct Types {
+  typedef internal::Types43 type;
+};
+template 
+struct Types {
+  typedef internal::Types44 type;
+};
+template 
+struct Types {
+  typedef internal::Types45 type;
+};
+template 
+struct Types {
+  typedef internal::Types46 type;
+};
+template 
+struct Types {
+  typedef internal::Types47 type;
+};
+template 
+struct Types {
+  typedef internal::Types48 type;
+};
+template 
+struct Types {
+  typedef internal::Types49 type;
+};
+
+namespace internal {
+
+# define GTEST_TEMPLATE_ template  class
+
+// The template "selector" struct TemplateSel is used to
+// represent Tmpl, which must be a class template with one type
+// parameter, as a type.  TemplateSel::Bind::type is defined
+// as the type Tmpl.  This allows us to actually instantiate the
+// template "selected" by TemplateSel.
+//
+// This trick is necessary for simulating typedef for class templates,
+// which C++ doesn't support directly.
+template 
+struct TemplateSel {
+  template 
+  struct Bind {
+    typedef Tmpl type;
+  };
+};
+
+# define GTEST_BIND_(TmplSel, T) \
+  TmplSel::template Bind::type
+
+// A unique struct template used as the default value for the
+// arguments of class template Templates.  This allows us to simulate
+// variadic templates (e.g. Templates, Templates,
+// and etc), which C++ doesn't support directly.
+template 
+struct NoneT {};
+
+// The following family of struct and struct templates are used to
+// represent template lists.  In particular, TemplatesN represents a list of N templates (T1, T2, ..., and TN).  Except
+// for Templates0, every struct in the family has two member types:
+// Head for the selector of the first template in the list, and Tail
+// for the rest of the list.
+
+// The empty template list.
+struct Templates0 {};
+
+// Template lists of length 1, 2, 3, and so on.
+
+template 
+struct Templates1 {
+  typedef TemplateSel Head;
+  typedef Templates0 Tail;
+};
+template 
+struct Templates2 {
+  typedef TemplateSel Head;
+  typedef Templates1 Tail;
+};
+
+template 
+struct Templates3 {
+  typedef TemplateSel Head;
+  typedef Templates2 Tail;
+};
+
+template 
+struct Templates4 {
+  typedef TemplateSel Head;
+  typedef Templates3 Tail;
+};
+
+template 
+struct Templates5 {
+  typedef TemplateSel Head;
+  typedef Templates4 Tail;
+};
+
+template 
+struct Templates6 {
+  typedef TemplateSel Head;
+  typedef Templates5 Tail;
+};
+
+template 
+struct Templates7 {
+  typedef TemplateSel Head;
+  typedef Templates6 Tail;
+};
+
+template 
+struct Templates8 {
+  typedef TemplateSel Head;
+  typedef Templates7 Tail;
+};
+
+template 
+struct Templates9 {
+  typedef TemplateSel Head;
+  typedef Templates8 Tail;
+};
+
+template 
+struct Templates10 {
+  typedef TemplateSel Head;
+  typedef Templates9 Tail;
+};
+
+template 
+struct Templates11 {
+  typedef TemplateSel Head;
+  typedef Templates10 Tail;
+};
+
+template 
+struct Templates12 {
+  typedef TemplateSel Head;
+  typedef Templates11 Tail;
+};
+
+template 
+struct Templates13 {
+  typedef TemplateSel Head;
+  typedef Templates12 Tail;
+};
+
+template 
+struct Templates14 {
+  typedef TemplateSel Head;
+  typedef Templates13 Tail;
+};
+
+template 
+struct Templates15 {
+  typedef TemplateSel Head;
+  typedef Templates14 Tail;
+};
+
+template 
+struct Templates16 {
+  typedef TemplateSel Head;
+  typedef Templates15 Tail;
+};
+
+template 
+struct Templates17 {
+  typedef TemplateSel Head;
+  typedef Templates16 Tail;
+};
+
+template 
+struct Templates18 {
+  typedef TemplateSel Head;
+  typedef Templates17 Tail;
+};
+
+template 
+struct Templates19 {
+  typedef TemplateSel Head;
+  typedef Templates18 Tail;
+};
+
+template 
+struct Templates20 {
+  typedef TemplateSel Head;
+  typedef Templates19 Tail;
+};
+
+template 
+struct Templates21 {
+  typedef TemplateSel Head;
+  typedef Templates20 Tail;
+};
+
+template 
+struct Templates22 {
+  typedef TemplateSel Head;
+  typedef Templates21 Tail;
+};
+
+template 
+struct Templates23 {
+  typedef TemplateSel Head;
+  typedef Templates22 Tail;
+};
+
+template 
+struct Templates24 {
+  typedef TemplateSel Head;
+  typedef Templates23 Tail;
+};
+
+template 
+struct Templates25 {
+  typedef TemplateSel Head;
+  typedef Templates24 Tail;
+};
+
+template 
+struct Templates26 {
+  typedef TemplateSel Head;
+  typedef Templates25 Tail;
+};
+
+template 
+struct Templates27 {
+  typedef TemplateSel Head;
+  typedef Templates26 Tail;
+};
+
+template 
+struct Templates28 {
+  typedef TemplateSel Head;
+  typedef Templates27 Tail;
+};
+
+template 
+struct Templates29 {
+  typedef TemplateSel Head;
+  typedef Templates28 Tail;
+};
+
+template 
+struct Templates30 {
+  typedef TemplateSel Head;
+  typedef Templates29 Tail;
+};
+
+template 
+struct Templates31 {
+  typedef TemplateSel Head;
+  typedef Templates30 Tail;
+};
+
+template 
+struct Templates32 {
+  typedef TemplateSel Head;
+  typedef Templates31 Tail;
+};
+
+template 
+struct Templates33 {
+  typedef TemplateSel Head;
+  typedef Templates32 Tail;
+};
+
+template 
+struct Templates34 {
+  typedef TemplateSel Head;
+  typedef Templates33 Tail;
+};
+
+template 
+struct Templates35 {
+  typedef TemplateSel Head;
+  typedef Templates34 Tail;
+};
+
+template 
+struct Templates36 {
+  typedef TemplateSel Head;
+  typedef Templates35 Tail;
+};
+
+template 
+struct Templates37 {
+  typedef TemplateSel Head;
+  typedef Templates36 Tail;
+};
+
+template 
+struct Templates38 {
+  typedef TemplateSel Head;
+  typedef Templates37 Tail;
+};
+
+template 
+struct Templates39 {
+  typedef TemplateSel Head;
+  typedef Templates38 Tail;
+};
+
+template 
+struct Templates40 {
+  typedef TemplateSel Head;
+  typedef Templates39 Tail;
+};
+
+template 
+struct Templates41 {
+  typedef TemplateSel Head;
+  typedef Templates40 Tail;
+};
+
+template 
+struct Templates42 {
+  typedef TemplateSel Head;
+  typedef Templates41 Tail;
+};
+
+template 
+struct Templates43 {
+  typedef TemplateSel Head;
+  typedef Templates42 Tail;
+};
+
+template 
+struct Templates44 {
+  typedef TemplateSel Head;
+  typedef Templates43 Tail;
+};
+
+template 
+struct Templates45 {
+  typedef TemplateSel Head;
+  typedef Templates44 Tail;
+};
+
+template 
+struct Templates46 {
+  typedef TemplateSel Head;
+  typedef Templates45 Tail;
+};
+
+template 
+struct Templates47 {
+  typedef TemplateSel Head;
+  typedef Templates46 Tail;
+};
+
+template 
+struct Templates48 {
+  typedef TemplateSel Head;
+  typedef Templates47 Tail;
+};
+
+template 
+struct Templates49 {
+  typedef TemplateSel Head;
+  typedef Templates48 Tail;
+};
+
+template 
+struct Templates50 {
+  typedef TemplateSel Head;
+  typedef Templates49 Tail;
+};
+
+
+// We don't want to require the users to write TemplatesN<...> directly,
+// as that would require them to count the length.  Templates<...> is much
+// easier to write, but generates horrible messages when there is a
+// compiler error, as gcc insists on printing out each template
+// argument, even if it has the default value (this means Templates
+// will appear as Templates in the compiler
+// errors).
+//
+// Our solution is to combine the best part of the two approaches: a
+// user would write Templates, and Google Test will translate
+// that to TemplatesN internally to make error messages
+// readable.  The translation is done by the 'type' member of the
+// Templates template.
+template 
+struct Templates {
+  typedef Templates50 type;
+};
+
+template <>
+struct Templates {
+  typedef Templates0 type;
+};
+template 
+struct Templates {
+  typedef Templates1 type;
+};
+template 
+struct Templates {
+  typedef Templates2 type;
+};
+template 
+struct Templates {
+  typedef Templates3 type;
+};
+template 
+struct Templates {
+  typedef Templates4 type;
+};
+template 
+struct Templates {
+  typedef Templates5 type;
+};
+template 
+struct Templates {
+  typedef Templates6 type;
+};
+template 
+struct Templates {
+  typedef Templates7 type;
+};
+template 
+struct Templates {
+  typedef Templates8 type;
+};
+template 
+struct Templates {
+  typedef Templates9 type;
+};
+template 
+struct Templates {
+  typedef Templates10 type;
+};
+template 
+struct Templates {
+  typedef Templates11 type;
+};
+template 
+struct Templates {
+  typedef Templates12 type;
+};
+template 
+struct Templates {
+  typedef Templates13 type;
+};
+template 
+struct Templates {
+  typedef Templates14 type;
+};
+template 
+struct Templates {
+  typedef Templates15 type;
+};
+template 
+struct Templates {
+  typedef Templates16 type;
+};
+template 
+struct Templates {
+  typedef Templates17 type;
+};
+template 
+struct Templates {
+  typedef Templates18 type;
+};
+template 
+struct Templates {
+  typedef Templates19 type;
+};
+template 
+struct Templates {
+  typedef Templates20 type;
+};
+template 
+struct Templates {
+  typedef Templates21 type;
+};
+template 
+struct Templates {
+  typedef Templates22 type;
+};
+template 
+struct Templates {
+  typedef Templates23 type;
+};
+template 
+struct Templates {
+  typedef Templates24 type;
+};
+template 
+struct Templates {
+  typedef Templates25 type;
+};
+template 
+struct Templates {
+  typedef Templates26 type;
+};
+template 
+struct Templates {
+  typedef Templates27 type;
+};
+template 
+struct Templates {
+  typedef Templates28 type;
+};
+template 
+struct Templates {
+  typedef Templates29 type;
+};
+template 
+struct Templates {
+  typedef Templates30 type;
+};
+template 
+struct Templates {
+  typedef Templates31 type;
+};
+template 
+struct Templates {
+  typedef Templates32 type;
+};
+template 
+struct Templates {
+  typedef Templates33 type;
+};
+template 
+struct Templates {
+  typedef Templates34 type;
+};
+template 
+struct Templates {
+  typedef Templates35 type;
+};
+template 
+struct Templates {
+  typedef Templates36 type;
+};
+template 
+struct Templates {
+  typedef Templates37 type;
+};
+template 
+struct Templates {
+  typedef Templates38 type;
+};
+template 
+struct Templates {
+  typedef Templates39 type;
+};
+template 
+struct Templates {
+  typedef Templates40 type;
+};
+template 
+struct Templates {
+  typedef Templates41 type;
+};
+template 
+struct Templates {
+  typedef Templates42 type;
+};
+template 
+struct Templates {
+  typedef Templates43 type;
+};
+template 
+struct Templates {
+  typedef Templates44 type;
+};
+template 
+struct Templates {
+  typedef Templates45 type;
+};
+template 
+struct Templates {
+  typedef Templates46 type;
+};
+template 
+struct Templates {
+  typedef Templates47 type;
+};
+template 
+struct Templates {
+  typedef Templates48 type;
+};
+template 
+struct Templates {
+  typedef Templates49 type;
+};
+
+// The TypeList template makes it possible to use either a single type
+// or a Types<...> list in TYPED_TEST_CASE() and
+// INSTANTIATE_TYPED_TEST_CASE_P().
+
+template 
+struct TypeList {
+  typedef Types1 type;
+};
+
+template 
+struct TypeList > {
+  typedef typename Types::type type;
+};
+
+#endif  // GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TYPE_UTIL_H_
+
+// Due to C++ preprocessor weirdness, we need double indirection to
+// concatenate two tokens when one of them is __LINE__.  Writing
+//
+//   foo ## __LINE__
+//
+// will result in the token foo__LINE__, instead of foo followed by
+// the current line number.  For more details, see
+// http://www.parashift.com/c++-faq-lite/misc-technical-issues.html#faq-39.6
+#define GTEST_CONCAT_TOKEN_(foo, bar) GTEST_CONCAT_TOKEN_IMPL_(foo, bar)
+#define GTEST_CONCAT_TOKEN_IMPL_(foo, bar) foo ## bar
+
+class ProtocolMessage;
+namespace proto2 { class Message; }
+
+namespace testing {
+
+// Forward declarations.
+
+class AssertionResult;                 // Result of an assertion.
+class Message;                         // Represents a failure message.
+class Test;                            // Represents a test.
+class TestInfo;                        // Information about a test.
+class TestPartResult;                  // Result of a test part.
+class UnitTest;                        // A collection of test cases.
+
+template 
+::std::string PrintToString(const T& value);
+
+namespace internal {
+
+struct TraceInfo;                      // Information about a trace point.
+class ScopedTrace;                     // Implements scoped trace.
+class TestInfoImpl;                    // Opaque implementation of TestInfo
+class UnitTestImpl;                    // Opaque implementation of UnitTest
+
+// How many times InitGoogleTest() has been called.
+GTEST_API_ extern int g_init_gtest_count;
+
+// The text used in failure messages to indicate the start of the
+// stack trace.
+GTEST_API_ extern const char kStackTraceMarker[];
+
+// Two overloaded helpers for checking at compile time whether an
+// expression is a null pointer literal (i.e. NULL or any 0-valued
+// compile-time integral constant).  Their return values have
+// different sizes, so we can use sizeof() to test which version is
+// picked by the compiler.  These helpers have no implementations, as
+// we only need their signatures.
+//
+// Given IsNullLiteralHelper(x), the compiler will pick the first
+// version if x can be implicitly converted to Secret*, and pick the
+// second version otherwise.  Since Secret is a secret and incomplete
+// type, the only expression a user can write that has type Secret* is
+// a null pointer literal.  Therefore, we know that x is a null
+// pointer literal if and only if the first version is picked by the
+// compiler.
+char IsNullLiteralHelper(Secret* p);
+char (&IsNullLiteralHelper(...))[2];  // NOLINT
+
+// A compile-time bool constant that is true if and only if x is a
+// null pointer literal (i.e. NULL or any 0-valued compile-time
+// integral constant).
+#ifdef GTEST_ELLIPSIS_NEEDS_POD_
+// We lose support for NULL detection where the compiler doesn't like
+// passing non-POD classes through ellipsis (...).
+# define GTEST_IS_NULL_LITERAL_(x) false
+#else
+# define GTEST_IS_NULL_LITERAL_(x) \
+    (sizeof(::testing::internal::IsNullLiteralHelper(x)) == 1)
+#endif  // GTEST_ELLIPSIS_NEEDS_POD_
+
+// Appends the user-supplied message to the Google-Test-generated message.
+GTEST_API_ std::string AppendUserMessage(
+    const std::string& gtest_msg, const Message& user_msg);
+
+#if GTEST_HAS_EXCEPTIONS
+
+// This exception is thrown by (and only by) a failed Google Test
+// assertion when GTEST_FLAG(throw_on_failure) is true (if exceptions
+// are enabled).  We derive it from std::runtime_error, which is for
+// errors presumably detectable only at run time.  Since
+// std::runtime_error inherits from std::exception, many testing
+// frameworks know how to extract and print the message inside it.
+class GTEST_API_ GoogleTestFailureException : public ::std::runtime_error {
+ public:
+  explicit GoogleTestFailureException(const TestPartResult& failure);
+};
+
+#endif  // GTEST_HAS_EXCEPTIONS
+
+// A helper class for creating scoped traces in user programs.
+class GTEST_API_ ScopedTrace {
+ public:
+  // The c'tor pushes the given source file location and message onto
+  // a trace stack maintained by Google Test.
+  ScopedTrace(const char* file, int line, const Message& message);
+
+  // The d'tor pops the info pushed by the c'tor.
+  //
+  // Note that the d'tor is not virtual in order to be efficient.
+  // Don't inherit from ScopedTrace!
+  ~ScopedTrace();
+
+ private:
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ScopedTrace);
+} GTEST_ATTRIBUTE_UNUSED_;  // A ScopedTrace object does its job in its
+                            // c'tor and d'tor.  Therefore it doesn't
+                            // need to be used otherwise.
+
+// Constructs and returns the message for an equality assertion
+// (e.g. ASSERT_EQ, EXPECT_STREQ, etc) failure.
+//
+// The first four parameters are the expressions used in the assertion
+// and their values, as strings.  For example, for ASSERT_EQ(foo, bar)
+// where foo is 5 and bar is 6, we have:
+//
+//   expected_expression: "foo"
+//   actual_expression:   "bar"
+//   expected_value:      "5"
+//   actual_value:        "6"
+//
+// The ignoring_case parameter is true iff the assertion is a
+// *_STRCASEEQ*.  When it's true, the string " (ignoring case)" will
+// be inserted into the message.
+GTEST_API_ AssertionResult EqFailure(const char* expected_expression,
+                                     const char* actual_expression,
+                                     const std::string& expected_value,
+                                     const std::string& actual_value,
+                                     bool ignoring_case);
+
+// Constructs a failure message for Boolean assertions such as EXPECT_TRUE.
+GTEST_API_ std::string GetBoolAssertionFailureMessage(
+    const AssertionResult& assertion_result,
+    const char* expression_text,
+    const char* actual_predicate_value,
+    const char* expected_predicate_value);
+
+// This template class represents an IEEE floating-point number
+// (either single-precision or double-precision, depending on the
+// template parameters).
+//
+// The purpose of this class is to do more sophisticated number
+// comparison.  (Due to round-off error, etc, it's very unlikely that
+// two floating-points will be equal exactly.  Hence a naive
+// comparison by the == operation often doesn't work.)
+//
+// Format of IEEE floating-point:
+//
+//   The most-significant bit being the leftmost, an IEEE
+//   floating-point looks like
+//
+//     sign_bit exponent_bits fraction_bits
+//
+//   Here, sign_bit is a single bit that designates the sign of the
+//   number.
+//
+//   For float, there are 8 exponent bits and 23 fraction bits.
+//
+//   For double, there are 11 exponent bits and 52 fraction bits.
+//
+//   More details can be found at
+//   http://en.wikipedia.org/wiki/IEEE_floating-point_standard.
+//
+// Template parameter:
+//
+//   RawType: the raw floating-point type (either float or double)
+template 
+class FloatingPoint {
+ public:
+  // Defines the unsigned integer type that has the same size as the
+  // floating point number.
+  typedef typename TypeWithSize::UInt Bits;
+
+  // Constants.
+
+  // # of bits in a number.
+  static const size_t kBitCount = 8*sizeof(RawType);
+
+  // # of fraction bits in a number.
+  static const size_t kFractionBitCount =
+    std::numeric_limits::digits - 1;
+
+  // # of exponent bits in a number.
+  static const size_t kExponentBitCount = kBitCount - 1 - kFractionBitCount;
+
+  // The mask for the sign bit.
+  static const Bits kSignBitMask = static_cast(1) << (kBitCount - 1);
+
+  // The mask for the fraction bits.
+  static const Bits kFractionBitMask =
+    ~static_cast(0) >> (kExponentBitCount + 1);
+
+  // The mask for the exponent bits.
+  static const Bits kExponentBitMask = ~(kSignBitMask | kFractionBitMask);
+
+  // How many ULP's (Units in the Last Place) we want to tolerate when
+  // comparing two numbers.  The larger the value, the more error we
+  // allow.  A 0 value means that two numbers must be exactly the same
+  // to be considered equal.
+  //
+  // The maximum error of a single floating-point operation is 0.5
+  // units in the last place.  On Intel CPU's, all floating-point
+  // calculations are done with 80-bit precision, while double has 64
+  // bits.  Therefore, 4 should be enough for ordinary use.
+  //
+  // See the following article for more details on ULP:
+  // http://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
+  static const size_t kMaxUlps = 4;
+
+  // Constructs a FloatingPoint from a raw floating-point number.
+  //
+  // On an Intel CPU, passing a non-normalized NAN (Not a Number)
+  // around may change its bits, although the new value is guaranteed
+  // to be also a NAN.  Therefore, don't expect this constructor to
+  // preserve the bits in x when x is a NAN.
+  explicit FloatingPoint(const RawType& x) { u_.value_ = x; }
+
+  // Static methods
+
+  // Reinterprets a bit pattern as a floating-point number.
+  //
+  // This function is needed to test the AlmostEquals() method.
+  static RawType ReinterpretBits(const Bits bits) {
+    FloatingPoint fp(0);
+    fp.u_.bits_ = bits;
+    return fp.u_.value_;
+  }
+
+  // Returns the floating-point number that represent positive infinity.
+  static RawType Infinity() {
+    return ReinterpretBits(kExponentBitMask);
+  }
+
+  // Returns the maximum representable finite floating-point number.
+  static RawType Max();
+
+  // Non-static methods
+
+  // Returns the bits that represents this number.
+  const Bits &bits() const { return u_.bits_; }
+
+  // Returns the exponent bits of this number.
+  Bits exponent_bits() const { return kExponentBitMask & u_.bits_; }
+
+  // Returns the fraction bits of this number.
+  Bits fraction_bits() const { return kFractionBitMask & u_.bits_; }
+
+  // Returns the sign bit of this number.
+  Bits sign_bit() const { return kSignBitMask & u_.bits_; }
+
+  // Returns true iff this is NAN (not a number).
+  bool is_nan() const {
+    // It's a NAN if the exponent bits are all ones and the fraction
+    // bits are not entirely zeros.
+    return (exponent_bits() == kExponentBitMask) && (fraction_bits() != 0);
+  }
+
+  // Returns true iff this number is at most kMaxUlps ULP's away from
+  // rhs.  In particular, this function:
+  //
+  //   - returns false if either number is (or both are) NAN.
+  //   - treats really large numbers as almost equal to infinity.
+  //   - thinks +0.0 and -0.0 are 0 DLP's apart.
+  bool AlmostEquals(const FloatingPoint& rhs) const {
+    // The IEEE standard says that any comparison operation involving
+    // a NAN must return false.
+    if (is_nan() || rhs.is_nan()) return false;
+
+    return DistanceBetweenSignAndMagnitudeNumbers(u_.bits_, rhs.u_.bits_)
+        <= kMaxUlps;
+  }
+
+ private:
+  // The data type used to store the actual floating-point number.
+  union FloatingPointUnion {
+    RawType value_;  // The raw floating-point number.
+    Bits bits_;      // The bits that represent the number.
+  };
+
+  // Converts an integer from the sign-and-magnitude representation to
+  // the biased representation.  More precisely, let N be 2 to the
+  // power of (kBitCount - 1), an integer x is represented by the
+  // unsigned number x + N.
+  //
+  // For instance,
+  //
+  //   -N + 1 (the most negative number representable using
+  //          sign-and-magnitude) is represented by 1;
+  //   0      is represented by N; and
+  //   N - 1  (the biggest number representable using
+  //          sign-and-magnitude) is represented by 2N - 1.
+  //
+  // Read http://en.wikipedia.org/wiki/Signed_number_representations
+  // for more details on signed number representations.
+  static Bits SignAndMagnitudeToBiased(const Bits &sam) {
+    if (kSignBitMask & sam) {
+      // sam represents a negative number.
+      return ~sam + 1;
+    } else {
+      // sam represents a positive number.
+      return kSignBitMask | sam;
+    }
+  }
+
+  // Given two numbers in the sign-and-magnitude representation,
+  // returns the distance between them as an unsigned number.
+  static Bits DistanceBetweenSignAndMagnitudeNumbers(const Bits &sam1,
+                                                     const Bits &sam2) {
+    const Bits biased1 = SignAndMagnitudeToBiased(sam1);
+    const Bits biased2 = SignAndMagnitudeToBiased(sam2);
+    return (biased1 >= biased2) ? (biased1 - biased2) : (biased2 - biased1);
+  }
+
+  FloatingPointUnion u_;
+};
+
+// We cannot use std::numeric_limits::max() as it clashes with the max()
+// macro defined by .
+template <>
+inline float FloatingPoint::Max() { return FLT_MAX; }
+template <>
+inline double FloatingPoint::Max() { return DBL_MAX; }
+
+// Typedefs the instances of the FloatingPoint template class that we
+// care to use.
+typedef FloatingPoint Float;
+typedef FloatingPoint Double;
+
+// In order to catch the mistake of putting tests that use different
+// test fixture classes in the same test case, we need to assign
+// unique IDs to fixture classes and compare them.  The TypeId type is
+// used to hold such IDs.  The user should treat TypeId as an opaque
+// type: the only operation allowed on TypeId values is to compare
+// them for equality using the == operator.
+typedef const void* TypeId;
+
+template 
+class TypeIdHelper {
+ public:
+  // dummy_ must not have a const type.  Otherwise an overly eager
+  // compiler (e.g. MSVC 7.1 & 8.0) may try to merge
+  // TypeIdHelper::dummy_ for different Ts as an "optimization".
+  static bool dummy_;
+};
+
+template 
+bool TypeIdHelper::dummy_ = false;
+
+// GetTypeId() returns the ID of type T.  Different values will be
+// returned for different types.  Calling the function twice with the
+// same type argument is guaranteed to return the same ID.
+template 
+TypeId GetTypeId() {
+  // The compiler is required to allocate a different
+  // TypeIdHelper::dummy_ variable for each T used to instantiate
+  // the template.  Therefore, the address of dummy_ is guaranteed to
+  // be unique.
+  return &(TypeIdHelper::dummy_);
+}
+
+// Returns the type ID of ::testing::Test.  Always call this instead
+// of GetTypeId< ::testing::Test>() to get the type ID of
+// ::testing::Test, as the latter may give the wrong result due to a
+// suspected linker bug when compiling Google Test as a Mac OS X
+// framework.
+GTEST_API_ TypeId GetTestTypeId();
+
+// Defines the abstract factory interface that creates instances
+// of a Test object.
+class TestFactoryBase {
+ public:
+  virtual ~TestFactoryBase() {}
+
+  // Creates a test instance to run. The instance is both created and destroyed
+  // within TestInfoImpl::Run()
+  virtual Test* CreateTest() = 0;
+
+ protected:
+  TestFactoryBase() {}
+
+ private:
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestFactoryBase);
+};
+
+// This class provides implementation of TeastFactoryBase interface.
+// It is used in TEST and TEST_F macros.
+template 
+class TestFactoryImpl : public TestFactoryBase {
+ public:
+  virtual Test* CreateTest() { return new TestClass; }
+};
+
+#if GTEST_OS_WINDOWS
+
+// Predicate-formatters for implementing the HRESULT checking macros
+// {ASSERT|EXPECT}_HRESULT_{SUCCEEDED|FAILED}
+// We pass a long instead of HRESULT to avoid causing an
+// include dependency for the HRESULT type.
+GTEST_API_ AssertionResult IsHRESULTSuccess(const char* expr,
+                                            long hr);  // NOLINT
+GTEST_API_ AssertionResult IsHRESULTFailure(const char* expr,
+                                            long hr);  // NOLINT
+
+#endif  // GTEST_OS_WINDOWS
+
+// Types of SetUpTestCase() and TearDownTestCase() functions.
+typedef void (*SetUpTestCaseFunc)();
+typedef void (*TearDownTestCaseFunc)();
+
+// Creates a new TestInfo object and registers it with Google Test;
+// returns the created object.
+//
+// Arguments:
+//
+//   test_case_name:   name of the test case
+//   name:             name of the test
+//   type_param        the name of the test's type parameter, or NULL if
+//                     this is not a typed or a type-parameterized test.
+//   value_param       text representation of the test's value parameter,
+//                     or NULL if this is not a type-parameterized test.
+//   fixture_class_id: ID of the test fixture class
+//   set_up_tc:        pointer to the function that sets up the test case
+//   tear_down_tc:     pointer to the function that tears down the test case
+//   factory:          pointer to the factory that creates a test object.
+//                     The newly created TestInfo instance will assume
+//                     ownership of the factory object.
+GTEST_API_ TestInfo* MakeAndRegisterTestInfo(
+    const char* test_case_name,
+    const char* name,
+    const char* type_param,
+    const char* value_param,
+    TypeId fixture_class_id,
+    SetUpTestCaseFunc set_up_tc,
+    TearDownTestCaseFunc tear_down_tc,
+    TestFactoryBase* factory);
+
+// If *pstr starts with the given prefix, modifies *pstr to be right
+// past the prefix and returns true; otherwise leaves *pstr unchanged
+// and returns false.  None of pstr, *pstr, and prefix can be NULL.
+GTEST_API_ bool SkipPrefix(const char* prefix, const char** pstr);
+
+#if GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
+
+// State of the definition of a type-parameterized test case.
+class GTEST_API_ TypedTestCasePState {
+ public:
+  TypedTestCasePState() : registered_(false) {}
+
+  // Adds the given test name to defined_test_names_ and return true
+  // if the test case hasn't been registered; otherwise aborts the
+  // program.
+  bool AddTestName(const char* file, int line, const char* case_name,
+                   const char* test_name) {
+    if (registered_) {
+      fprintf(stderr, "%s Test %s must be defined before "
+              "REGISTER_TYPED_TEST_CASE_P(%s, ...).\n",
+              FormatFileLocation(file, line).c_str(), test_name, case_name);
+      fflush(stderr);
+      posix::Abort();
+    }
+    defined_test_names_.insert(test_name);
+    return true;
+  }
+
+  // Verifies that registered_tests match the test names in
+  // defined_test_names_; returns registered_tests if successful, or
+  // aborts the program otherwise.
+  const char* VerifyRegisteredTestNames(
+      const char* file, int line, const char* registered_tests);
+
+ private:
+  bool registered_;
+  ::std::set defined_test_names_;
+};
+
+// Skips to the first non-space char after the first comma in 'str';
+// returns NULL if no comma is found in 'str'.
+inline const char* SkipComma(const char* str) {
+  const char* comma = strchr(str, ',');
+  if (comma == NULL) {
+    return NULL;
+  }
+  while (IsSpace(*(++comma))) {}
+  return comma;
+}
+
+// Returns the prefix of 'str' before the first comma in it; returns
+// the entire string if it contains no comma.
+inline std::string GetPrefixUntilComma(const char* str) {
+  const char* comma = strchr(str, ',');
+  return comma == NULL ? str : std::string(str, comma);
+}
+
+// TypeParameterizedTest::Register()
+// registers a list of type-parameterized tests with Google Test.  The
+// return value is insignificant - we just need to return something
+// such that we can call this function in a namespace scope.
+//
+// Implementation note: The GTEST_TEMPLATE_ macro declares a template
+// template parameter.  It's defined in gtest-type-util.h.
+template 
+class TypeParameterizedTest {
+ public:
+  // 'index' is the index of the test in the type list 'Types'
+  // specified in INSTANTIATE_TYPED_TEST_CASE_P(Prefix, TestCase,
+  // Types).  Valid values for 'index' are [0, N - 1] where N is the
+  // length of Types.
+  static bool Register(const char* prefix, const char* case_name,
+                       const char* test_names, int index) {
+    typedef typename Types::Head Type;
+    typedef Fixture FixtureClass;
+    typedef typename GTEST_BIND_(TestSel, Type) TestClass;
+
+    // First, registers the first type-parameterized test in the type
+    // list.
+    MakeAndRegisterTestInfo(
+        (std::string(prefix) + (prefix[0] == '\0' ? "" : "/") + case_name + "/"
+         + StreamableToString(index)).c_str(),
+        GetPrefixUntilComma(test_names).c_str(),
+        GetTypeName().c_str(),
+        NULL,  // No value parameter.
+        GetTypeId(),
+        TestClass::SetUpTestCase,
+        TestClass::TearDownTestCase,
+        new TestFactoryImpl);
+
+    // Next, recurses (at compile time) with the tail of the type list.
+    return TypeParameterizedTest
+        ::Register(prefix, case_name, test_names, index + 1);
+  }
+};
+
+// The base case for the compile time recursion.
+template 
+class TypeParameterizedTest {
+ public:
+  static bool Register(const char* /*prefix*/, const char* /*case_name*/,
+                       const char* /*test_names*/, int /*index*/) {
+    return true;
+  }
+};
+
+// TypeParameterizedTestCase::Register()
+// registers *all combinations* of 'Tests' and 'Types' with Google
+// Test.  The return value is insignificant - we just need to return
+// something such that we can call this function in a namespace scope.
+template 
+class TypeParameterizedTestCase {
+ public:
+  static bool Register(const char* prefix, const char* case_name,
+                       const char* test_names) {
+    typedef typename Tests::Head Head;
+
+    // First, register the first test in 'Test' for each type in 'Types'.
+    TypeParameterizedTest::Register(
+        prefix, case_name, test_names, 0);
+
+    // Next, recurses (at compile time) with the tail of the test list.
+    return TypeParameterizedTestCase
+        ::Register(prefix, case_name, SkipComma(test_names));
+  }
+};
+
+// The base case for the compile time recursion.
+template 
+class TypeParameterizedTestCase {
+ public:
+  static bool Register(const char* /*prefix*/, const char* /*case_name*/,
+                       const char* /*test_names*/) {
+    return true;
+  }
+};
+
+#endif  // GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
+
+// Returns the current OS stack trace as an std::string.
+//
+// The maximum number of stack frames to be included is specified by
+// the gtest_stack_trace_depth flag.  The skip_count parameter
+// specifies the number of top frames to be skipped, which doesn't
+// count against the number of frames to be included.
+//
+// For example, if Foo() calls Bar(), which in turn calls
+// GetCurrentOsStackTraceExceptTop(..., 1), Foo() will be included in
+// the trace but Bar() and GetCurrentOsStackTraceExceptTop() won't.
+GTEST_API_ std::string GetCurrentOsStackTraceExceptTop(
+    UnitTest* unit_test, int skip_count);
+
+// Helpers for suppressing warnings on unreachable code or constant
+// condition.
+
+// Always returns true.
+GTEST_API_ bool AlwaysTrue();
+
+// Always returns false.
+inline bool AlwaysFalse() { return !AlwaysTrue(); }
+
+// Helper for suppressing false warning from Clang on a const char*
+// variable declared in a conditional expression always being NULL in
+// the else branch.
+struct GTEST_API_ ConstCharPtr {
+  ConstCharPtr(const char* str) : value(str) {}
+  operator bool() const { return true; }
+  const char* value;
+};
+
+// A simple Linear Congruential Generator for generating random
+// numbers with a uniform distribution.  Unlike rand() and srand(), it
+// doesn't use global state (and therefore can't interfere with user
+// code).  Unlike rand_r(), it's portable.  An LCG isn't very random,
+// but it's good enough for our purposes.
+class GTEST_API_ Random {
+ public:
+  static const UInt32 kMaxRange = 1u << 31;
+
+  explicit Random(UInt32 seed) : state_(seed) {}
+
+  void Reseed(UInt32 seed) { state_ = seed; }
+
+  // Generates a random number from [0, range).  Crashes if 'range' is
+  // 0 or greater than kMaxRange.
+  UInt32 Generate(UInt32 range);
+
+ private:
+  UInt32 state_;
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(Random);
+};
+
+// Defining a variable of type CompileAssertTypesEqual will cause a
+// compiler error iff T1 and T2 are different types.
+template 
+struct CompileAssertTypesEqual;
+
+template 
+struct CompileAssertTypesEqual {
+};
+
+// Removes the reference from a type if it is a reference type,
+// otherwise leaves it unchanged.  This is the same as
+// tr1::remove_reference, which is not widely available yet.
+template 
+struct RemoveReference { typedef T type; };  // NOLINT
+template 
+struct RemoveReference { typedef T type; };  // NOLINT
+
+// A handy wrapper around RemoveReference that works when the argument
+// T depends on template parameters.
+#define GTEST_REMOVE_REFERENCE_(T) \
+    typename ::testing::internal::RemoveReference::type
+
+// Removes const from a type if it is a const type, otherwise leaves
+// it unchanged.  This is the same as tr1::remove_const, which is not
+// widely available yet.
+template 
+struct RemoveConst { typedef T type; };  // NOLINT
+template 
+struct RemoveConst { typedef T type; };  // NOLINT
+
+// MSVC 8.0, Sun C++, and IBM XL C++ have a bug which causes the above
+// definition to fail to remove the const in 'const int[3]' and 'const
+// char[3][4]'.  The following specialization works around the bug.
+template 
+struct RemoveConst {
+  typedef typename RemoveConst::type type[N];
+};
+
+#if defined(_MSC_VER) && _MSC_VER < 1400
+// This is the only specialization that allows VC++ 7.1 to remove const in
+// 'const int[3] and 'const int[3][4]'.  However, it causes trouble with GCC
+// and thus needs to be conditionally compiled.
+template 
+struct RemoveConst {
+  typedef typename RemoveConst::type type[N];
+};
+#endif
+
+// A handy wrapper around RemoveConst that works when the argument
+// T depends on template parameters.
+#define GTEST_REMOVE_CONST_(T) \
+    typename ::testing::internal::RemoveConst::type
+
+// Turns const U&, U&, const U, and U all into U.
+#define GTEST_REMOVE_REFERENCE_AND_CONST_(T) \
+    GTEST_REMOVE_CONST_(GTEST_REMOVE_REFERENCE_(T))
+
+// Adds reference to a type if it is not a reference type,
+// otherwise leaves it unchanged.  This is the same as
+// tr1::add_reference, which is not widely available yet.
+template 
+struct AddReference { typedef T& type; };  // NOLINT
+template 
+struct AddReference { typedef T& type; };  // NOLINT
+
+// A handy wrapper around AddReference that works when the argument T
+// depends on template parameters.
+#define GTEST_ADD_REFERENCE_(T) \
+    typename ::testing::internal::AddReference::type
+
+// Adds a reference to const on top of T as necessary.  For example,
+// it transforms
+//
+//   char         ==> const char&
+//   const char   ==> const char&
+//   char&        ==> const char&
+//   const char&  ==> const char&
+//
+// The argument T must depend on some template parameters.
+#define GTEST_REFERENCE_TO_CONST_(T) \
+    GTEST_ADD_REFERENCE_(const GTEST_REMOVE_REFERENCE_(T))
+
+// ImplicitlyConvertible::value is a compile-time bool
+// constant that's true iff type From can be implicitly converted to
+// type To.
+template 
+class ImplicitlyConvertible {
+ private:
+  // We need the following helper functions only for their types.
+  // They have no implementations.
+
+  // MakeFrom() is an expression whose type is From.  We cannot simply
+  // use From(), as the type From may not have a public default
+  // constructor.
+  static From MakeFrom();
+
+  // These two functions are overloaded.  Given an expression
+  // Helper(x), the compiler will pick the first version if x can be
+  // implicitly converted to type To; otherwise it will pick the
+  // second version.
+  //
+  // The first version returns a value of size 1, and the second
+  // version returns a value of size 2.  Therefore, by checking the
+  // size of Helper(x), which can be done at compile time, we can tell
+  // which version of Helper() is used, and hence whether x can be
+  // implicitly converted to type To.
+  static char Helper(To);
+  static char (&Helper(...))[2];  // NOLINT
+
+  // We have to put the 'public' section after the 'private' section,
+  // or MSVC refuses to compile the code.
+ public:
+  // MSVC warns about implicitly converting from double to int for
+  // possible loss of data, so we need to temporarily disable the
+  // warning.
+#ifdef _MSC_VER
+# pragma warning(push)          // Saves the current warning state.
+# pragma warning(disable:4244)  // Temporarily disables warning 4244.
+
+  static const bool value =
+      sizeof(Helper(ImplicitlyConvertible::MakeFrom())) == 1;
+# pragma warning(pop)           // Restores the warning state.
+#elif defined(__BORLANDC__)
+  // C++Builder cannot use member overload resolution during template
+  // instantiation.  The simplest workaround is to use its C++0x type traits
+  // functions (C++Builder 2009 and above only).
+  static const bool value = __is_convertible(From, To);
+#else
+  static const bool value =
+      sizeof(Helper(ImplicitlyConvertible::MakeFrom())) == 1;
+#endif  // _MSV_VER
+};
+template 
+const bool ImplicitlyConvertible::value;
+
+// IsAProtocolMessage::value is a compile-time bool constant that's
+// true iff T is type ProtocolMessage, proto2::Message, or a subclass
+// of those.
+template 
+struct IsAProtocolMessage
+    : public bool_constant<
+  ImplicitlyConvertible::value ||
+  ImplicitlyConvertible::value> {
+};
+
+// When the compiler sees expression IsContainerTest(0), if C is an
+// STL-style container class, the first overload of IsContainerTest
+// will be viable (since both C::iterator* and C::const_iterator* are
+// valid types and NULL can be implicitly converted to them).  It will
+// be picked over the second overload as 'int' is a perfect match for
+// the type of argument 0.  If C::iterator or C::const_iterator is not
+// a valid type, the first overload is not viable, and the second
+// overload will be picked.  Therefore, we can determine whether C is
+// a container class by checking the type of IsContainerTest(0).
+// The value of the expression is insignificant.
+//
+// Note that we look for both C::iterator and C::const_iterator.  The
+// reason is that C++ injects the name of a class as a member of the
+// class itself (e.g. you can refer to class iterator as either
+// 'iterator' or 'iterator::iterator').  If we look for C::iterator
+// only, for example, we would mistakenly think that a class named
+// iterator is an STL container.
+//
+// Also note that the simpler approach of overloading
+// IsContainerTest(typename C::const_iterator*) and
+// IsContainerTest(...) doesn't work with Visual Age C++ and Sun C++.
+typedef int IsContainer;
+template 
+IsContainer IsContainerTest(int /* dummy */,
+                            typename C::iterator* /* it */ = NULL,
+                            typename C::const_iterator* /* const_it */ = NULL) {
+  return 0;
+}
+
+typedef char IsNotContainer;
+template 
+IsNotContainer IsContainerTest(long /* dummy */) { return '\0'; }
+
+// EnableIf::type is void when 'Cond' is true, and
+// undefined when 'Cond' is false.  To use SFINAE to make a function
+// overload only apply when a particular expression is true, add
+// "typename EnableIf::type* = 0" as the last parameter.
+template struct EnableIf;
+template<> struct EnableIf { typedef void type; };  // NOLINT
+
+// Utilities for native arrays.
+
+// ArrayEq() compares two k-dimensional native arrays using the
+// elements' operator==, where k can be any integer >= 0.  When k is
+// 0, ArrayEq() degenerates into comparing a single pair of values.
+
+template 
+bool ArrayEq(const T* lhs, size_t size, const U* rhs);
+
+// This generic version is used when k is 0.
+template 
+inline bool ArrayEq(const T& lhs, const U& rhs) { return lhs == rhs; }
+
+// This overload is used when k >= 1.
+template 
+inline bool ArrayEq(const T(&lhs)[N], const U(&rhs)[N]) {
+  return internal::ArrayEq(lhs, N, rhs);
+}
+
+// This helper reduces code bloat.  If we instead put its logic inside
+// the previous ArrayEq() function, arrays with different sizes would
+// lead to different copies of the template code.
+template 
+bool ArrayEq(const T* lhs, size_t size, const U* rhs) {
+  for (size_t i = 0; i != size; i++) {
+    if (!internal::ArrayEq(lhs[i], rhs[i]))
+      return false;
+  }
+  return true;
+}
+
+// Finds the first element in the iterator range [begin, end) that
+// equals elem.  Element may be a native array type itself.
+template 
+Iter ArrayAwareFind(Iter begin, Iter end, const Element& elem) {
+  for (Iter it = begin; it != end; ++it) {
+    if (internal::ArrayEq(*it, elem))
+      return it;
+  }
+  return end;
+}
+
+// CopyArray() copies a k-dimensional native array using the elements'
+// operator=, where k can be any integer >= 0.  When k is 0,
+// CopyArray() degenerates into copying a single value.
+
+template 
+void CopyArray(const T* from, size_t size, U* to);
+
+// This generic version is used when k is 0.
+template 
+inline void CopyArray(const T& from, U* to) { *to = from; }
+
+// This overload is used when k >= 1.
+template 
+inline void CopyArray(const T(&from)[N], U(*to)[N]) {
+  internal::CopyArray(from, N, *to);
+}
+
+// This helper reduces code bloat.  If we instead put its logic inside
+// the previous CopyArray() function, arrays with different sizes
+// would lead to different copies of the template code.
+template 
+void CopyArray(const T* from, size_t size, U* to) {
+  for (size_t i = 0; i != size; i++) {
+    internal::CopyArray(from[i], to + i);
+  }
+}
+
+// The relation between an NativeArray object (see below) and the
+// native array it represents.
+enum RelationToSource {
+  kReference,  // The NativeArray references the native array.
+  kCopy        // The NativeArray makes a copy of the native array and
+               // owns the copy.
+};
+
+// Adapts a native array to a read-only STL-style container.  Instead
+// of the complete STL container concept, this adaptor only implements
+// members useful for Google Mock's container matchers.  New members
+// should be added as needed.  To simplify the implementation, we only
+// support Element being a raw type (i.e. having no top-level const or
+// reference modifier).  It's the client's responsibility to satisfy
+// this requirement.  Element can be an array type itself (hence
+// multi-dimensional arrays are supported).
+template 
+class NativeArray {
+ public:
+  // STL-style container typedefs.
+  typedef Element value_type;
+  typedef Element* iterator;
+  typedef const Element* const_iterator;
+
+  // Constructs from a native array.
+  NativeArray(const Element* array, size_t count, RelationToSource relation) {
+    Init(array, count, relation);
+  }
+
+  // Copy constructor.
+  NativeArray(const NativeArray& rhs) {
+    Init(rhs.array_, rhs.size_, rhs.relation_to_source_);
+  }
+
+  ~NativeArray() {
+    // Ensures that the user doesn't instantiate NativeArray with a
+    // const or reference type.
+    static_cast(StaticAssertTypeEqHelper());
+    if (relation_to_source_ == kCopy)
+      delete[] array_;
+  }
+
+  // STL-style container methods.
+  size_t size() const { return size_; }
+  const_iterator begin() const { return array_; }
+  const_iterator end() const { return array_ + size_; }
+  bool operator==(const NativeArray& rhs) const {
+    return size() == rhs.size() &&
+        ArrayEq(begin(), size(), rhs.begin());
+  }
+
+ private:
+  // Initializes this object; makes a copy of the input array if
+  // 'relation' is kCopy.
+  void Init(const Element* array, size_t a_size, RelationToSource relation) {
+    if (relation == kReference) {
+      array_ = array;
+    } else {
+      Element* const copy = new Element[a_size];
+      CopyArray(array, a_size, copy);
+      array_ = copy;
+    }
+    size_ = a_size;
+    relation_to_source_ = relation;
+  }
+
+  const Element* array_;
+  size_t size_;
+  RelationToSource relation_to_source_;
+
+  GTEST_DISALLOW_ASSIGN_(NativeArray);
+};
+
+}  // namespace internal
+}  // namespace testing
+
+#define GTEST_MESSAGE_AT_(file, line, message, result_type) \
+  ::testing::internal::AssertHelper(result_type, file, line, message) \
+    = ::testing::Message()
+
+#define GTEST_MESSAGE_(message, result_type) \
+  GTEST_MESSAGE_AT_(__FILE__, __LINE__, message, result_type)
+
+#define GTEST_FATAL_FAILURE_(message) \
+  return GTEST_MESSAGE_(message, ::testing::TestPartResult::kFatalFailure)
+
+#define GTEST_NONFATAL_FAILURE_(message) \
+  GTEST_MESSAGE_(message, ::testing::TestPartResult::kNonFatalFailure)
+
+#define GTEST_SUCCESS_(message) \
+  GTEST_MESSAGE_(message, ::testing::TestPartResult::kSuccess)
+
+// Suppresses MSVC warnings 4072 (unreachable code) for the code following
+// statement if it returns or throws (or doesn't return or throw in some
+// situations).
+#define GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement) \
+  if (::testing::internal::AlwaysTrue()) { statement; }
+
+#define GTEST_TEST_THROW_(statement, expected_exception, fail) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (::testing::internal::ConstCharPtr gtest_msg = "") { \
+    bool gtest_caught_expected = false; \
+    try { \
+      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
+    } \
+    catch (expected_exception const&) { \
+      gtest_caught_expected = true; \
+    } \
+    catch (...) { \
+      gtest_msg.value = \
+          "Expected: " #statement " throws an exception of type " \
+          #expected_exception ".\n  Actual: it throws a different type."; \
+      goto GTEST_CONCAT_TOKEN_(gtest_label_testthrow_, __LINE__); \
+    } \
+    if (!gtest_caught_expected) { \
+      gtest_msg.value = \
+          "Expected: " #statement " throws an exception of type " \
+          #expected_exception ".\n  Actual: it throws nothing."; \
+      goto GTEST_CONCAT_TOKEN_(gtest_label_testthrow_, __LINE__); \
+    } \
+  } else \
+    GTEST_CONCAT_TOKEN_(gtest_label_testthrow_, __LINE__): \
+      fail(gtest_msg.value)
+
+#define GTEST_TEST_NO_THROW_(statement, fail) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (::testing::internal::AlwaysTrue()) { \
+    try { \
+      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
+    } \
+    catch (...) { \
+      goto GTEST_CONCAT_TOKEN_(gtest_label_testnothrow_, __LINE__); \
+    } \
+  } else \
+    GTEST_CONCAT_TOKEN_(gtest_label_testnothrow_, __LINE__): \
+      fail("Expected: " #statement " doesn't throw an exception.\n" \
+           "  Actual: it throws.")
+
+#define GTEST_TEST_ANY_THROW_(statement, fail) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (::testing::internal::AlwaysTrue()) { \
+    bool gtest_caught_any = false; \
+    try { \
+      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
+    } \
+    catch (...) { \
+      gtest_caught_any = true; \
+    } \
+    if (!gtest_caught_any) { \
+      goto GTEST_CONCAT_TOKEN_(gtest_label_testanythrow_, __LINE__); \
+    } \
+  } else \
+    GTEST_CONCAT_TOKEN_(gtest_label_testanythrow_, __LINE__): \
+      fail("Expected: " #statement " throws an exception.\n" \
+           "  Actual: it doesn't.")
+
+
+// Implements Boolean test assertions such as EXPECT_TRUE. expression can be
+// either a boolean expression or an AssertionResult. text is a textual
+// represenation of expression as it was passed into the EXPECT_TRUE.
+#define GTEST_TEST_BOOLEAN_(expression, text, actual, expected, fail) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (const ::testing::AssertionResult gtest_ar_ = \
+      ::testing::AssertionResult(expression)) \
+    ; \
+  else \
+    fail(::testing::internal::GetBoolAssertionFailureMessage(\
+        gtest_ar_, text, #actual, #expected).c_str())
+
+#define GTEST_TEST_NO_FATAL_FAILURE_(statement, fail) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (::testing::internal::AlwaysTrue()) { \
+    ::testing::internal::HasNewFatalFailureHelper gtest_fatal_failure_checker; \
+    GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
+    if (gtest_fatal_failure_checker.has_new_fatal_failure()) { \
+      goto GTEST_CONCAT_TOKEN_(gtest_label_testnofatal_, __LINE__); \
+    } \
+  } else \
+    GTEST_CONCAT_TOKEN_(gtest_label_testnofatal_, __LINE__): \
+      fail("Expected: " #statement " doesn't generate new fatal " \
+           "failures in the current thread.\n" \
+           "  Actual: it does.")
+
+// Expands to the name of the class that implements the given test.
+#define GTEST_TEST_CLASS_NAME_(test_case_name, test_name) \
+  test_case_name##_##test_name##_Test
+
+// Helper macro for defining tests.
+#define GTEST_TEST_(test_case_name, test_name, parent_class, parent_id)\
+class GTEST_TEST_CLASS_NAME_(test_case_name, test_name) : public parent_class {\
+ public:\
+  GTEST_TEST_CLASS_NAME_(test_case_name, test_name)() {}\
+ private:\
+  virtual void TestBody();\
+  static ::testing::TestInfo* const test_info_ GTEST_ATTRIBUTE_UNUSED_;\
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(\
+      GTEST_TEST_CLASS_NAME_(test_case_name, test_name));\
+};\
+\
+::testing::TestInfo* const GTEST_TEST_CLASS_NAME_(test_case_name, test_name)\
+  ::test_info_ =\
+    ::testing::internal::MakeAndRegisterTestInfo(\
+        #test_case_name, #test_name, NULL, NULL, \
+        (parent_id), \
+        parent_class::SetUpTestCase, \
+        parent_class::TearDownTestCase, \
+        new ::testing::internal::TestFactoryImpl<\
+            GTEST_TEST_CLASS_NAME_(test_case_name, test_name)>);\
+void GTEST_TEST_CLASS_NAME_(test_case_name, test_name)::TestBody()
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_INTERNAL_H_
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+//
+// The Google C++ Testing Framework (Google Test)
+//
+// This header file defines the public API for death tests.  It is
+// #included by gtest.h so a user doesn't need to include this
+// directly.
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_DEATH_TEST_H_
+#define GTEST_INCLUDE_GTEST_GTEST_DEATH_TEST_H_
+
+// Copyright 2005, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Authors: wan@google.com (Zhanyong Wan), eefacm@gmail.com (Sean Mcafee)
+//
+// The Google C++ Testing Framework (Google Test)
+//
+// This header file defines internal utilities needed for implementing
+// death tests.  They are subject to change without notice.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_DEATH_TEST_INTERNAL_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_DEATH_TEST_INTERNAL_H_
+
+
+#include 
+
+namespace testing {
+namespace internal {
+
+GTEST_DECLARE_string_(internal_run_death_test);
+
+// Names of the flags (needed for parsing Google Test flags).
+const char kDeathTestStyleFlag[] = "death_test_style";
+const char kDeathTestUseFork[] = "death_test_use_fork";
+const char kInternalRunDeathTestFlag[] = "internal_run_death_test";
+
+#if GTEST_HAS_DEATH_TEST
+
+// DeathTest is a class that hides much of the complexity of the
+// GTEST_DEATH_TEST_ macro.  It is abstract; its static Create method
+// returns a concrete class that depends on the prevailing death test
+// style, as defined by the --gtest_death_test_style and/or
+// --gtest_internal_run_death_test flags.
+
+// In describing the results of death tests, these terms are used with
+// the corresponding definitions:
+//
+// exit status:  The integer exit information in the format specified
+//               by wait(2)
+// exit code:    The integer code passed to exit(3), _exit(2), or
+//               returned from main()
+class GTEST_API_ DeathTest {
+ public:
+  // Create returns false if there was an error determining the
+  // appropriate action to take for the current death test; for example,
+  // if the gtest_death_test_style flag is set to an invalid value.
+  // The LastMessage method will return a more detailed message in that
+  // case.  Otherwise, the DeathTest pointer pointed to by the "test"
+  // argument is set.  If the death test should be skipped, the pointer
+  // is set to NULL; otherwise, it is set to the address of a new concrete
+  // DeathTest object that controls the execution of the current test.
+  static bool Create(const char* statement, const RE* regex,
+                     const char* file, int line, DeathTest** test);
+  DeathTest();
+  virtual ~DeathTest() { }
+
+  // A helper class that aborts a death test when it's deleted.
+  class ReturnSentinel {
+   public:
+    explicit ReturnSentinel(DeathTest* test) : test_(test) { }
+    ~ReturnSentinel() { test_->Abort(TEST_ENCOUNTERED_RETURN_STATEMENT); }
+   private:
+    DeathTest* const test_;
+    GTEST_DISALLOW_COPY_AND_ASSIGN_(ReturnSentinel);
+  } GTEST_ATTRIBUTE_UNUSED_;
+
+  // An enumeration of possible roles that may be taken when a death
+  // test is encountered.  EXECUTE means that the death test logic should
+  // be executed immediately.  OVERSEE means that the program should prepare
+  // the appropriate environment for a child process to execute the death
+  // test, then wait for it to complete.
+  enum TestRole { OVERSEE_TEST, EXECUTE_TEST };
+
+  // An enumeration of the three reasons that a test might be aborted.
+  enum AbortReason {
+    TEST_ENCOUNTERED_RETURN_STATEMENT,
+    TEST_THREW_EXCEPTION,
+    TEST_DID_NOT_DIE
+  };
+
+  // Assumes one of the above roles.
+  virtual TestRole AssumeRole() = 0;
+
+  // Waits for the death test to finish and returns its status.
+  virtual int Wait() = 0;
+
+  // Returns true if the death test passed; that is, the test process
+  // exited during the test, its exit status matches a user-supplied
+  // predicate, and its stderr output matches a user-supplied regular
+  // expression.
+  // The user-supplied predicate may be a macro expression rather
+  // than a function pointer or functor, or else Wait and Passed could
+  // be combined.
+  virtual bool Passed(bool exit_status_ok) = 0;
+
+  // Signals that the death test did not die as expected.
+  virtual void Abort(AbortReason reason) = 0;
+
+  // Returns a human-readable outcome message regarding the outcome of
+  // the last death test.
+  static const char* LastMessage();
+
+  static void set_last_death_test_message(const std::string& message);
+
+ private:
+  // A string containing a description of the outcome of the last death test.
+  static std::string last_death_test_message_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(DeathTest);
+};
+
+// Factory interface for death tests.  May be mocked out for testing.
+class DeathTestFactory {
+ public:
+  virtual ~DeathTestFactory() { }
+  virtual bool Create(const char* statement, const RE* regex,
+                      const char* file, int line, DeathTest** test) = 0;
+};
+
+// A concrete DeathTestFactory implementation for normal use.
+class DefaultDeathTestFactory : public DeathTestFactory {
+ public:
+  virtual bool Create(const char* statement, const RE* regex,
+                      const char* file, int line, DeathTest** test);
+};
+
+// Returns true if exit_status describes a process that was terminated
+// by a signal, or exited normally with a nonzero exit code.
+GTEST_API_ bool ExitedUnsuccessfully(int exit_status);
+
+// Traps C++ exceptions escaping statement and reports them as test
+// failures. Note that trapping SEH exceptions is not implemented here.
+# if GTEST_HAS_EXCEPTIONS
+#  define GTEST_EXECUTE_DEATH_TEST_STATEMENT_(statement, death_test) \
+  try { \
+    GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
+  } catch (const ::std::exception& gtest_exception) { \
+    fprintf(\
+        stderr, \
+        "\n%s: Caught std::exception-derived exception escaping the " \
+        "death test statement. Exception message: %s\n", \
+        ::testing::internal::FormatFileLocation(__FILE__, __LINE__).c_str(), \
+        gtest_exception.what()); \
+    fflush(stderr); \
+    death_test->Abort(::testing::internal::DeathTest::TEST_THREW_EXCEPTION); \
+  } catch (...) { \
+    death_test->Abort(::testing::internal::DeathTest::TEST_THREW_EXCEPTION); \
+  }
+
+# else
+#  define GTEST_EXECUTE_DEATH_TEST_STATEMENT_(statement, death_test) \
+  GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement)
+
+# endif
+
+// This macro is for implementing ASSERT_DEATH*, EXPECT_DEATH*,
+// ASSERT_EXIT*, and EXPECT_EXIT*.
+# define GTEST_DEATH_TEST_(statement, predicate, regex, fail) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (::testing::internal::AlwaysTrue()) { \
+    const ::testing::internal::RE& gtest_regex = (regex); \
+    ::testing::internal::DeathTest* gtest_dt; \
+    if (!::testing::internal::DeathTest::Create(#statement, >est_regex, \
+        __FILE__, __LINE__, >est_dt)) { \
+      goto GTEST_CONCAT_TOKEN_(gtest_label_, __LINE__); \
+    } \
+    if (gtest_dt != NULL) { \
+      ::testing::internal::scoped_ptr< ::testing::internal::DeathTest> \
+          gtest_dt_ptr(gtest_dt); \
+      switch (gtest_dt->AssumeRole()) { \
+        case ::testing::internal::DeathTest::OVERSEE_TEST: \
+          if (!gtest_dt->Passed(predicate(gtest_dt->Wait()))) { \
+            goto GTEST_CONCAT_TOKEN_(gtest_label_, __LINE__); \
+          } \
+          break; \
+        case ::testing::internal::DeathTest::EXECUTE_TEST: { \
+          ::testing::internal::DeathTest::ReturnSentinel \
+              gtest_sentinel(gtest_dt); \
+          GTEST_EXECUTE_DEATH_TEST_STATEMENT_(statement, gtest_dt); \
+          gtest_dt->Abort(::testing::internal::DeathTest::TEST_DID_NOT_DIE); \
+          break; \
+        } \
+        default: \
+          break; \
+      } \
+    } \
+  } else \
+    GTEST_CONCAT_TOKEN_(gtest_label_, __LINE__): \
+      fail(::testing::internal::DeathTest::LastMessage())
+// The symbol "fail" here expands to something into which a message
+// can be streamed.
+
+// This macro is for implementing ASSERT/EXPECT_DEBUG_DEATH when compiled in
+// NDEBUG mode. In this case we need the statements to be executed, the regex is
+// ignored, and the macro must accept a streamed message even though the message
+// is never printed.
+# define GTEST_EXECUTE_STATEMENT_(statement, regex) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (::testing::internal::AlwaysTrue()) { \
+     GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
+  } else \
+    ::testing::Message()
+
+// A class representing the parsed contents of the
+// --gtest_internal_run_death_test flag, as it existed when
+// RUN_ALL_TESTS was called.
+class InternalRunDeathTestFlag {
+ public:
+  InternalRunDeathTestFlag(const std::string& a_file,
+                           int a_line,
+                           int an_index,
+                           int a_write_fd)
+      : file_(a_file), line_(a_line), index_(an_index),
+        write_fd_(a_write_fd) {}
+
+  ~InternalRunDeathTestFlag() {
+    if (write_fd_ >= 0)
+      posix::Close(write_fd_);
+  }
+
+  const std::string& file() const { return file_; }
+  int line() const { return line_; }
+  int index() const { return index_; }
+  int write_fd() const { return write_fd_; }
+
+ private:
+  std::string file_;
+  int line_;
+  int index_;
+  int write_fd_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(InternalRunDeathTestFlag);
+};
+
+// Returns a newly created InternalRunDeathTestFlag object with fields
+// initialized from the GTEST_FLAG(internal_run_death_test) flag if
+// the flag is specified; otherwise returns NULL.
+InternalRunDeathTestFlag* ParseInternalRunDeathTestFlag();
+
+#else  // GTEST_HAS_DEATH_TEST
+
+// This macro is used for implementing macros such as
+// EXPECT_DEATH_IF_SUPPORTED and ASSERT_DEATH_IF_SUPPORTED on systems where
+// death tests are not supported. Those macros must compile on such systems
+// iff EXPECT_DEATH and ASSERT_DEATH compile with the same parameters on
+// systems that support death tests. This allows one to write such a macro
+// on a system that does not support death tests and be sure that it will
+// compile on a death-test supporting system.
+//
+// Parameters:
+//   statement -  A statement that a macro such as EXPECT_DEATH would test
+//                for program termination. This macro has to make sure this
+//                statement is compiled but not executed, to ensure that
+//                EXPECT_DEATH_IF_SUPPORTED compiles with a certain
+//                parameter iff EXPECT_DEATH compiles with it.
+//   regex     -  A regex that a macro such as EXPECT_DEATH would use to test
+//                the output of statement.  This parameter has to be
+//                compiled but not evaluated by this macro, to ensure that
+//                this macro only accepts expressions that a macro such as
+//                EXPECT_DEATH would accept.
+//   terminator - Must be an empty statement for EXPECT_DEATH_IF_SUPPORTED
+//                and a return statement for ASSERT_DEATH_IF_SUPPORTED.
+//                This ensures that ASSERT_DEATH_IF_SUPPORTED will not
+//                compile inside functions where ASSERT_DEATH doesn't
+//                compile.
+//
+//  The branch that has an always false condition is used to ensure that
+//  statement and regex are compiled (and thus syntactically correct) but
+//  never executed. The unreachable code macro protects the terminator
+//  statement from generating an 'unreachable code' warning in case
+//  statement unconditionally returns or throws. The Message constructor at
+//  the end allows the syntax of streaming additional messages into the
+//  macro, for compilational compatibility with EXPECT_DEATH/ASSERT_DEATH.
+# define GTEST_UNSUPPORTED_DEATH_TEST_(statement, regex, terminator) \
+    GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+    if (::testing::internal::AlwaysTrue()) { \
+      GTEST_LOG_(WARNING) \
+          << "Death tests are not supported on this platform.\n" \
+          << "Statement '" #statement "' cannot be verified."; \
+    } else if (::testing::internal::AlwaysFalse()) { \
+      ::testing::internal::RE::PartialMatch(".*", (regex)); \
+      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
+      terminator; \
+    } else \
+      ::testing::Message()
+
+#endif  // GTEST_HAS_DEATH_TEST
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_DEATH_TEST_INTERNAL_H_
+
+namespace testing {
+
+// This flag controls the style of death tests.  Valid values are "threadsafe",
+// meaning that the death test child process will re-execute the test binary
+// from the start, running only a single death test, or "fast",
+// meaning that the child process will execute the test logic immediately
+// after forking.
+GTEST_DECLARE_string_(death_test_style);
+
+#if GTEST_HAS_DEATH_TEST
+
+namespace internal {
+
+// Returns a Boolean value indicating whether the caller is currently
+// executing in the context of the death test child process.  Tools such as
+// Valgrind heap checkers may need this to modify their behavior in death
+// tests.  IMPORTANT: This is an internal utility.  Using it may break the
+// implementation of death tests.  User code MUST NOT use it.
+GTEST_API_ bool InDeathTestChild();
+
+}  // namespace internal
+
+// The following macros are useful for writing death tests.
+
+// Here's what happens when an ASSERT_DEATH* or EXPECT_DEATH* is
+// executed:
+//
+//   1. It generates a warning if there is more than one active
+//   thread.  This is because it's safe to fork() or clone() only
+//   when there is a single thread.
+//
+//   2. The parent process clone()s a sub-process and runs the death
+//   test in it; the sub-process exits with code 0 at the end of the
+//   death test, if it hasn't exited already.
+//
+//   3. The parent process waits for the sub-process to terminate.
+//
+//   4. The parent process checks the exit code and error message of
+//   the sub-process.
+//
+// Examples:
+//
+//   ASSERT_DEATH(server.SendMessage(56, "Hello"), "Invalid port number");
+//   for (int i = 0; i < 5; i++) {
+//     EXPECT_DEATH(server.ProcessRequest(i),
+//                  "Invalid request .* in ProcessRequest()")
+//                  << "Failed to die on request " << i;
+//   }
+//
+//   ASSERT_EXIT(server.ExitNow(), ::testing::ExitedWithCode(0), "Exiting");
+//
+//   bool KilledBySIGHUP(int exit_code) {
+//     return WIFSIGNALED(exit_code) && WTERMSIG(exit_code) == SIGHUP;
+//   }
+//
+//   ASSERT_EXIT(client.HangUpServer(), KilledBySIGHUP, "Hanging up!");
+//
+// On the regular expressions used in death tests:
+//
+//   On POSIX-compliant systems (*nix), we use the  library,
+//   which uses the POSIX extended regex syntax.
+//
+//   On other platforms (e.g. Windows), we only support a simple regex
+//   syntax implemented as part of Google Test.  This limited
+//   implementation should be enough most of the time when writing
+//   death tests; though it lacks many features you can find in PCRE
+//   or POSIX extended regex syntax.  For example, we don't support
+//   union ("x|y"), grouping ("(xy)"), brackets ("[xy]"), and
+//   repetition count ("x{5,7}"), among others.
+//
+//   Below is the syntax that we do support.  We chose it to be a
+//   subset of both PCRE and POSIX extended regex, so it's easy to
+//   learn wherever you come from.  In the following: 'A' denotes a
+//   literal character, period (.), or a single \\ escape sequence;
+//   'x' and 'y' denote regular expressions; 'm' and 'n' are for
+//   natural numbers.
+//
+//     c     matches any literal character c
+//     \\d   matches any decimal digit
+//     \\D   matches any character that's not a decimal digit
+//     \\f   matches \f
+//     \\n   matches \n
+//     \\r   matches \r
+//     \\s   matches any ASCII whitespace, including \n
+//     \\S   matches any character that's not a whitespace
+//     \\t   matches \t
+//     \\v   matches \v
+//     \\w   matches any letter, _, or decimal digit
+//     \\W   matches any character that \\w doesn't match
+//     \\c   matches any literal character c, which must be a punctuation
+//     .     matches any single character except \n
+//     A?    matches 0 or 1 occurrences of A
+//     A*    matches 0 or many occurrences of A
+//     A+    matches 1 or many occurrences of A
+//     ^     matches the beginning of a string (not that of each line)
+//     $     matches the end of a string (not that of each line)
+//     xy    matches x followed by y
+//
+//   If you accidentally use PCRE or POSIX extended regex features
+//   not implemented by us, you will get a run-time failure.  In that
+//   case, please try to rewrite your regular expression within the
+//   above syntax.
+//
+//   This implementation is *not* meant to be as highly tuned or robust
+//   as a compiled regex library, but should perform well enough for a
+//   death test, which already incurs significant overhead by launching
+//   a child process.
+//
+// Known caveats:
+//
+//   A "threadsafe" style death test obtains the path to the test
+//   program from argv[0] and re-executes it in the sub-process.  For
+//   simplicity, the current implementation doesn't search the PATH
+//   when launching the sub-process.  This means that the user must
+//   invoke the test program via a path that contains at least one
+//   path separator (e.g. path/to/foo_test and
+//   /absolute/path/to/bar_test are fine, but foo_test is not).  This
+//   is rarely a problem as people usually don't put the test binary
+//   directory in PATH.
+//
+// TODO(wan@google.com): make thread-safe death tests search the PATH.
+
+// Asserts that a given statement causes the program to exit, with an
+// integer exit status that satisfies predicate, and emitting error output
+// that matches regex.
+# define ASSERT_EXIT(statement, predicate, regex) \
+    GTEST_DEATH_TEST_(statement, predicate, regex, GTEST_FATAL_FAILURE_)
+
+// Like ASSERT_EXIT, but continues on to successive tests in the
+// test case, if any:
+# define EXPECT_EXIT(statement, predicate, regex) \
+    GTEST_DEATH_TEST_(statement, predicate, regex, GTEST_NONFATAL_FAILURE_)
+
+// Asserts that a given statement causes the program to exit, either by
+// explicitly exiting with a nonzero exit code or being killed by a
+// signal, and emitting error output that matches regex.
+# define ASSERT_DEATH(statement, regex) \
+    ASSERT_EXIT(statement, ::testing::internal::ExitedUnsuccessfully, regex)
+
+// Like ASSERT_DEATH, but continues on to successive tests in the
+// test case, if any:
+# define EXPECT_DEATH(statement, regex) \
+    EXPECT_EXIT(statement, ::testing::internal::ExitedUnsuccessfully, regex)
+
+// Two predicate classes that can be used in {ASSERT,EXPECT}_EXIT*:
+
+// Tests that an exit code describes a normal exit with a given exit code.
+class GTEST_API_ ExitedWithCode {
+ public:
+  explicit ExitedWithCode(int exit_code);
+  bool operator()(int exit_status) const;
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ExitedWithCode& other);
+
+  const int exit_code_;
+};
+
+# if !GTEST_OS_WINDOWS
+// Tests that an exit code describes an exit due to termination by a
+// given signal.
+class GTEST_API_ KilledBySignal {
+ public:
+  explicit KilledBySignal(int signum);
+  bool operator()(int exit_status) const;
+ private:
+  const int signum_;
+};
+# endif  // !GTEST_OS_WINDOWS
+
+// EXPECT_DEBUG_DEATH asserts that the given statements die in debug mode.
+// The death testing framework causes this to have interesting semantics,
+// since the sideeffects of the call are only visible in opt mode, and not
+// in debug mode.
+//
+// In practice, this can be used to test functions that utilize the
+// LOG(DFATAL) macro using the following style:
+//
+// int DieInDebugOr12(int* sideeffect) {
+//   if (sideeffect) {
+//     *sideeffect = 12;
+//   }
+//   LOG(DFATAL) << "death";
+//   return 12;
+// }
+//
+// TEST(TestCase, TestDieOr12WorksInDgbAndOpt) {
+//   int sideeffect = 0;
+//   // Only asserts in dbg.
+//   EXPECT_DEBUG_DEATH(DieInDebugOr12(&sideeffect), "death");
+//
+// #ifdef NDEBUG
+//   // opt-mode has sideeffect visible.
+//   EXPECT_EQ(12, sideeffect);
+// #else
+//   // dbg-mode no visible sideeffect.
+//   EXPECT_EQ(0, sideeffect);
+// #endif
+// }
+//
+// This will assert that DieInDebugReturn12InOpt() crashes in debug
+// mode, usually due to a DCHECK or LOG(DFATAL), but returns the
+// appropriate fallback value (12 in this case) in opt mode. If you
+// need to test that a function has appropriate side-effects in opt
+// mode, include assertions against the side-effects.  A general
+// pattern for this is:
+//
+// EXPECT_DEBUG_DEATH({
+//   // Side-effects here will have an effect after this statement in
+//   // opt mode, but none in debug mode.
+//   EXPECT_EQ(12, DieInDebugOr12(&sideeffect));
+// }, "death");
+//
+# ifdef NDEBUG
+
+#  define EXPECT_DEBUG_DEATH(statement, regex) \
+  GTEST_EXECUTE_STATEMENT_(statement, regex)
+
+#  define ASSERT_DEBUG_DEATH(statement, regex) \
+  GTEST_EXECUTE_STATEMENT_(statement, regex)
+
+# else
+
+#  define EXPECT_DEBUG_DEATH(statement, regex) \
+  EXPECT_DEATH(statement, regex)
+
+#  define ASSERT_DEBUG_DEATH(statement, regex) \
+  ASSERT_DEATH(statement, regex)
+
+# endif  // NDEBUG for EXPECT_DEBUG_DEATH
+#endif  // GTEST_HAS_DEATH_TEST
+
+// EXPECT_DEATH_IF_SUPPORTED(statement, regex) and
+// ASSERT_DEATH_IF_SUPPORTED(statement, regex) expand to real death tests if
+// death tests are supported; otherwise they just issue a warning.  This is
+// useful when you are combining death test assertions with normal test
+// assertions in one test.
+#if GTEST_HAS_DEATH_TEST
+# define EXPECT_DEATH_IF_SUPPORTED(statement, regex) \
+    EXPECT_DEATH(statement, regex)
+# define ASSERT_DEATH_IF_SUPPORTED(statement, regex) \
+    ASSERT_DEATH(statement, regex)
+#else
+# define EXPECT_DEATH_IF_SUPPORTED(statement, regex) \
+    GTEST_UNSUPPORTED_DEATH_TEST_(statement, regex, )
+# define ASSERT_DEATH_IF_SUPPORTED(statement, regex) \
+    GTEST_UNSUPPORTED_DEATH_TEST_(statement, regex, return)
+#endif
+
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_DEATH_TEST_H_
+// This file was GENERATED by command:
+//     pump.py gtest-param-test.h.pump
+// DO NOT EDIT BY HAND!!!
+
+// Copyright 2008, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Authors: vladl@google.com (Vlad Losev)
+//
+// Macros and functions for implementing parameterized tests
+// in Google C++ Testing Framework (Google Test)
+//
+// This file is generated by a SCRIPT.  DO NOT EDIT BY HAND!
+//
+#ifndef GTEST_INCLUDE_GTEST_GTEST_PARAM_TEST_H_
+#define GTEST_INCLUDE_GTEST_GTEST_PARAM_TEST_H_
+
+
+// Value-parameterized tests allow you to test your code with different
+// parameters without writing multiple copies of the same test.
+//
+// Here is how you use value-parameterized tests:
+
+#if 0
+
+// To write value-parameterized tests, first you should define a fixture
+// class. It is usually derived from testing::TestWithParam (see below for
+// another inheritance scheme that's sometimes useful in more complicated
+// class hierarchies), where the type of your parameter values.
+// TestWithParam is itself derived from testing::Test. T can be any
+// copyable type. If it's a raw pointer, you are responsible for managing the
+// lifespan of the pointed values.
+
+class FooTest : public ::testing::TestWithParam {
+  // You can implement all the usual class fixture members here.
+};
+
+// Then, use the TEST_P macro to define as many parameterized tests
+// for this fixture as you want. The _P suffix is for "parameterized"
+// or "pattern", whichever you prefer to think.
+
+TEST_P(FooTest, DoesBlah) {
+  // Inside a test, access the test parameter with the GetParam() method
+  // of the TestWithParam class:
+  EXPECT_TRUE(foo.Blah(GetParam()));
+  ...
+}
+
+TEST_P(FooTest, HasBlahBlah) {
+  ...
+}
+
+// Finally, you can use INSTANTIATE_TEST_CASE_P to instantiate the test
+// case with any set of parameters you want. Google Test defines a number
+// of functions for generating test parameters. They return what we call
+// (surprise!) parameter generators. Here is a  summary of them, which
+// are all in the testing namespace:
+//
+//
+//  Range(begin, end [, step]) - Yields values {begin, begin+step,
+//                               begin+step+step, ...}. The values do not
+//                               include end. step defaults to 1.
+//  Values(v1, v2, ..., vN)    - Yields values {v1, v2, ..., vN}.
+//  ValuesIn(container)        - Yields values from a C-style array, an STL
+//  ValuesIn(begin,end)          container, or an iterator range [begin, end).
+//  Bool()                     - Yields sequence {false, true}.
+//  Combine(g1, g2, ..., gN)   - Yields all combinations (the Cartesian product
+//                               for the math savvy) of the values generated
+//                               by the N generators.
+//
+// For more details, see comments at the definitions of these functions below
+// in this file.
+//
+// The following statement will instantiate tests from the FooTest test case
+// each with parameter values "meeny", "miny", and "moe".
+
+INSTANTIATE_TEST_CASE_P(InstantiationName,
+                        FooTest,
+                        Values("meeny", "miny", "moe"));
+
+// To distinguish different instances of the pattern, (yes, you
+// can instantiate it more then once) the first argument to the
+// INSTANTIATE_TEST_CASE_P macro is a prefix that will be added to the
+// actual test case name. Remember to pick unique prefixes for different
+// instantiations. The tests from the instantiation above will have
+// these names:
+//
+//    * InstantiationName/FooTest.DoesBlah/0 for "meeny"
+//    * InstantiationName/FooTest.DoesBlah/1 for "miny"
+//    * InstantiationName/FooTest.DoesBlah/2 for "moe"
+//    * InstantiationName/FooTest.HasBlahBlah/0 for "meeny"
+//    * InstantiationName/FooTest.HasBlahBlah/1 for "miny"
+//    * InstantiationName/FooTest.HasBlahBlah/2 for "moe"
+//
+// You can use these names in --gtest_filter.
+//
+// This statement will instantiate all tests from FooTest again, each
+// with parameter values "cat" and "dog":
+
+const char* pets[] = {"cat", "dog"};
+INSTANTIATE_TEST_CASE_P(AnotherInstantiationName, FooTest, ValuesIn(pets));
+
+// The tests from the instantiation above will have these names:
+//
+//    * AnotherInstantiationName/FooTest.DoesBlah/0 for "cat"
+//    * AnotherInstantiationName/FooTest.DoesBlah/1 for "dog"
+//    * AnotherInstantiationName/FooTest.HasBlahBlah/0 for "cat"
+//    * AnotherInstantiationName/FooTest.HasBlahBlah/1 for "dog"
+//
+// Please note that INSTANTIATE_TEST_CASE_P will instantiate all tests
+// in the given test case, whether their definitions come before or
+// AFTER the INSTANTIATE_TEST_CASE_P statement.
+//
+// Please also note that generator expressions (including parameters to the
+// generators) are evaluated in InitGoogleTest(), after main() has started.
+// This allows the user on one hand, to adjust generator parameters in order
+// to dynamically determine a set of tests to run and on the other hand,
+// give the user a chance to inspect the generated tests with Google Test
+// reflection API before RUN_ALL_TESTS() is executed.
+//
+// You can see samples/sample7_unittest.cc and samples/sample8_unittest.cc
+// for more examples.
+//
+// In the future, we plan to publish the API for defining new parameter
+// generators. But for now this interface remains part of the internal
+// implementation and is subject to change.
+//
+//
+// A parameterized test fixture must be derived from testing::Test and from
+// testing::WithParamInterface, where T is the type of the parameter
+// values. Inheriting from TestWithParam satisfies that requirement because
+// TestWithParam inherits from both Test and WithParamInterface. In more
+// complicated hierarchies, however, it is occasionally useful to inherit
+// separately from Test and WithParamInterface. For example:
+
+class BaseTest : public ::testing::Test {
+  // You can inherit all the usual members for a non-parameterized test
+  // fixture here.
+};
+
+class DerivedTest : public BaseTest, public ::testing::WithParamInterface {
+  // The usual test fixture members go here too.
+};
+
+TEST_F(BaseTest, HasFoo) {
+  // This is an ordinary non-parameterized test.
+}
+
+TEST_P(DerivedTest, DoesBlah) {
+  // GetParam works just the same here as if you inherit from TestWithParam.
+  EXPECT_TRUE(foo.Blah(GetParam()));
+}
+
+#endif  // 0
+
+
+#if !GTEST_OS_SYMBIAN
+# include 
+#endif
+
+// scripts/fuse_gtest.py depends on gtest's own header being #included
+// *unconditionally*.  Therefore these #includes cannot be moved
+// inside #if GTEST_HAS_PARAM_TEST.
+// Copyright 2008 Google Inc.
+// All Rights Reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: vladl@google.com (Vlad Losev)
+
+// Type and function utilities for implementing parameterized tests.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_H_
+
+#include 
+#include 
+#include 
+
+// scripts/fuse_gtest.py depends on gtest's own header being #included
+// *unconditionally*.  Therefore these #includes cannot be moved
+// inside #if GTEST_HAS_PARAM_TEST.
+// Copyright 2003 Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Authors: Dan Egnor (egnor@google.com)
+//
+// A "smart" pointer type with reference tracking.  Every pointer to a
+// particular object is kept on a circular linked list.  When the last pointer
+// to an object is destroyed or reassigned, the object is deleted.
+//
+// Used properly, this deletes the object when the last reference goes away.
+// There are several caveats:
+// - Like all reference counting schemes, cycles lead to leaks.
+// - Each smart pointer is actually two pointers (8 bytes instead of 4).
+// - Every time a pointer is assigned, the entire list of pointers to that
+//   object is traversed.  This class is therefore NOT SUITABLE when there
+//   will often be more than two or three pointers to a particular object.
+// - References are only tracked as long as linked_ptr<> objects are copied.
+//   If a linked_ptr<> is converted to a raw pointer and back, BAD THINGS
+//   will happen (double deletion).
+//
+// A good use of this class is storing object references in STL containers.
+// You can safely put linked_ptr<> in a vector<>.
+// Other uses may not be as good.
+//
+// Note: If you use an incomplete type with linked_ptr<>, the class
+// *containing* linked_ptr<> must have a constructor and destructor (even
+// if they do nothing!).
+//
+// Bill Gibbons suggested we use something like this.
+//
+// Thread Safety:
+//   Unlike other linked_ptr implementations, in this implementation
+//   a linked_ptr object is thread-safe in the sense that:
+//     - it's safe to copy linked_ptr objects concurrently,
+//     - it's safe to copy *from* a linked_ptr and read its underlying
+//       raw pointer (e.g. via get()) concurrently, and
+//     - it's safe to write to two linked_ptrs that point to the same
+//       shared object concurrently.
+// TODO(wan@google.com): rename this to safe_linked_ptr to avoid
+// confusion with normal linked_ptr.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_LINKED_PTR_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_LINKED_PTR_H_
+
+#include 
+#include 
+
+
+namespace testing {
+namespace internal {
+
+// Protects copying of all linked_ptr objects.
+GTEST_API_ GTEST_DECLARE_STATIC_MUTEX_(g_linked_ptr_mutex);
+
+// This is used internally by all instances of linked_ptr<>.  It needs to be
+// a non-template class because different types of linked_ptr<> can refer to
+// the same object (linked_ptr(obj) vs linked_ptr(obj)).
+// So, it needs to be possible for different types of linked_ptr to participate
+// in the same circular linked list, so we need a single class type here.
+//
+// DO NOT USE THIS CLASS DIRECTLY YOURSELF.  Use linked_ptr.
+class linked_ptr_internal {
+ public:
+  // Create a new circle that includes only this instance.
+  void join_new() {
+    next_ = this;
+  }
+
+  // Many linked_ptr operations may change p.link_ for some linked_ptr
+  // variable p in the same circle as this object.  Therefore we need
+  // to prevent two such operations from occurring concurrently.
+  //
+  // Note that different types of linked_ptr objects can coexist in a
+  // circle (e.g. linked_ptr, linked_ptr, and
+  // linked_ptr).  Therefore we must use a single mutex to
+  // protect all linked_ptr objects.  This can create serious
+  // contention in production code, but is acceptable in a testing
+  // framework.
+
+  // Join an existing circle.
+  void join(linked_ptr_internal const* ptr)
+      GTEST_LOCK_EXCLUDED_(g_linked_ptr_mutex) {
+    MutexLock lock(&g_linked_ptr_mutex);
+
+    linked_ptr_internal const* p = ptr;
+    while (p->next_ != ptr) p = p->next_;
+    p->next_ = this;
+    next_ = ptr;
+  }
+
+  // Leave whatever circle we're part of.  Returns true if we were the
+  // last member of the circle.  Once this is done, you can join() another.
+  bool depart()
+      GTEST_LOCK_EXCLUDED_(g_linked_ptr_mutex) {
+    MutexLock lock(&g_linked_ptr_mutex);
+
+    if (next_ == this) return true;
+    linked_ptr_internal const* p = next_;
+    while (p->next_ != this) p = p->next_;
+    p->next_ = next_;
+    return false;
+  }
+
+ private:
+  mutable linked_ptr_internal const* next_;
+};
+
+template 
+class linked_ptr {
+ public:
+  typedef T element_type;
+
+  // Take over ownership of a raw pointer.  This should happen as soon as
+  // possible after the object is created.
+  explicit linked_ptr(T* ptr = NULL) { capture(ptr); }
+  ~linked_ptr() { depart(); }
+
+  // Copy an existing linked_ptr<>, adding ourselves to the list of references.
+  template  linked_ptr(linked_ptr const& ptr) { copy(&ptr); }
+  linked_ptr(linked_ptr const& ptr) {  // NOLINT
+    assert(&ptr != this);
+    copy(&ptr);
+  }
+
+  // Assignment releases the old value and acquires the new.
+  template  linked_ptr& operator=(linked_ptr const& ptr) {
+    depart();
+    copy(&ptr);
+    return *this;
+  }
+
+  linked_ptr& operator=(linked_ptr const& ptr) {
+    if (&ptr != this) {
+      depart();
+      copy(&ptr);
+    }
+    return *this;
+  }
+
+  // Smart pointer members.
+  void reset(T* ptr = NULL) {
+    depart();
+    capture(ptr);
+  }
+  T* get() const { return value_; }
+  T* operator->() const { return value_; }
+  T& operator*() const { return *value_; }
+
+  bool operator==(T* p) const { return value_ == p; }
+  bool operator!=(T* p) const { return value_ != p; }
+  template 
+  bool operator==(linked_ptr const& ptr) const {
+    return value_ == ptr.get();
+  }
+  template 
+  bool operator!=(linked_ptr const& ptr) const {
+    return value_ != ptr.get();
+  }
+
+ private:
+  template 
+  friend class linked_ptr;
+
+  T* value_;
+  linked_ptr_internal link_;
+
+  void depart() {
+    if (link_.depart()) delete value_;
+  }
+
+  void capture(T* ptr) {
+    value_ = ptr;
+    link_.join_new();
+  }
+
+  template  void copy(linked_ptr const* ptr) {
+    value_ = ptr->get();
+    if (value_)
+      link_.join(&ptr->link_);
+    else
+      link_.join_new();
+  }
+};
+
+template inline
+bool operator==(T* ptr, const linked_ptr& x) {
+  return ptr == x.get();
+}
+
+template inline
+bool operator!=(T* ptr, const linked_ptr& x) {
+  return ptr != x.get();
+}
+
+// A function to convert T* into linked_ptr
+// Doing e.g. make_linked_ptr(new FooBarBaz(arg)) is a shorter notation
+// for linked_ptr >(new FooBarBaz(arg))
+template 
+linked_ptr make_linked_ptr(T* ptr) {
+  return linked_ptr(ptr);
+}
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_LINKED_PTR_H_
+// Copyright 2007, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+
+// Google Test - The Google C++ Testing Framework
+//
+// This file implements a universal value printer that can print a
+// value of any type T:
+//
+//   void ::testing::internal::UniversalPrinter::Print(value, ostream_ptr);
+//
+// A user can teach this function how to print a class type T by
+// defining either operator<<() or PrintTo() in the namespace that
+// defines T.  More specifically, the FIRST defined function in the
+// following list will be used (assuming T is defined in namespace
+// foo):
+//
+//   1. foo::PrintTo(const T&, ostream*)
+//   2. operator<<(ostream&, const T&) defined in either foo or the
+//      global namespace.
+//
+// If none of the above is defined, it will print the debug string of
+// the value if it is a protocol buffer, or print the raw bytes in the
+// value otherwise.
+//
+// To aid debugging: when T is a reference type, the address of the
+// value is also printed; when T is a (const) char pointer, both the
+// pointer value and the NUL-terminated string it points to are
+// printed.
+//
+// We also provide some convenient wrappers:
+//
+//   // Prints a value to a string.  For a (const or not) char
+//   // pointer, the NUL-terminated string (but not the pointer) is
+//   // printed.
+//   std::string ::testing::PrintToString(const T& value);
+//
+//   // Prints a value tersely: for a reference type, the referenced
+//   // value (but not the address) is printed; for a (const or not) char
+//   // pointer, the NUL-terminated string (but not the pointer) is
+//   // printed.
+//   void ::testing::internal::UniversalTersePrint(const T& value, ostream*);
+//
+//   // Prints value using the type inferred by the compiler.  The difference
+//   // from UniversalTersePrint() is that this function prints both the
+//   // pointer and the NUL-terminated string for a (const or not) char pointer.
+//   void ::testing::internal::UniversalPrint(const T& value, ostream*);
+//
+//   // Prints the fields of a tuple tersely to a string vector, one
+//   // element for each field. Tuple support must be enabled in
+//   // gtest-port.h.
+//   std::vector UniversalTersePrintTupleFieldsToStrings(
+//       const Tuple& value);
+//
+// Known limitation:
+//
+// The print primitives print the elements of an STL-style container
+// using the compiler-inferred type of *iter where iter is a
+// const_iterator of the container.  When const_iterator is an input
+// iterator but not a forward iterator, this inferred type may not
+// match value_type, and the print output may be incorrect.  In
+// practice, this is rarely a problem as for most containers
+// const_iterator is a forward iterator.  We'll fix this if there's an
+// actual need for it.  Note that this fix cannot rely on value_type
+// being defined as many user-defined container types don't have
+// value_type.
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_PRINTERS_H_
+#define GTEST_INCLUDE_GTEST_GTEST_PRINTERS_H_
+
+#include   // NOLINT
+#include 
+#include 
+#include 
+#include 
+
+namespace testing {
+
+// Definitions in the 'internal' and 'internal2' name spaces are
+// subject to change without notice.  DO NOT USE THEM IN USER CODE!
+namespace internal2 {
+
+// Prints the given number of bytes in the given object to the given
+// ostream.
+GTEST_API_ void PrintBytesInObjectTo(const unsigned char* obj_bytes,
+                                     size_t count,
+                                     ::std::ostream* os);
+
+// For selecting which printer to use when a given type has neither <<
+// nor PrintTo().
+enum TypeKind {
+  kProtobuf,              // a protobuf type
+  kConvertibleToInteger,  // a type implicitly convertible to BiggestInt
+                          // (e.g. a named or unnamed enum type)
+  kOtherType              // anything else
+};
+
+// TypeWithoutFormatter::PrintValue(value, os) is called
+// by the universal printer to print a value of type T when neither
+// operator<< nor PrintTo() is defined for T, where kTypeKind is the
+// "kind" of T as defined by enum TypeKind.
+template 
+class TypeWithoutFormatter {
+ public:
+  // This default version is called when kTypeKind is kOtherType.
+  static void PrintValue(const T& value, ::std::ostream* os) {
+    PrintBytesInObjectTo(reinterpret_cast(&value),
+                         sizeof(value), os);
+  }
+};
+
+// We print a protobuf using its ShortDebugString() when the string
+// doesn't exceed this many characters; otherwise we print it using
+// DebugString() for better readability.
+const size_t kProtobufOneLinerMaxLength = 50;
+
+template 
+class TypeWithoutFormatter {
+ public:
+  static void PrintValue(const T& value, ::std::ostream* os) {
+    const ::testing::internal::string short_str = value.ShortDebugString();
+    const ::testing::internal::string pretty_str =
+        short_str.length() <= kProtobufOneLinerMaxLength ?
+        short_str : ("\n" + value.DebugString());
+    *os << ("<" + pretty_str + ">");
+  }
+};
+
+template 
+class TypeWithoutFormatter {
+ public:
+  // Since T has no << operator or PrintTo() but can be implicitly
+  // converted to BiggestInt, we print it as a BiggestInt.
+  //
+  // Most likely T is an enum type (either named or unnamed), in which
+  // case printing it as an integer is the desired behavior.  In case
+  // T is not an enum, printing it as an integer is the best we can do
+  // given that it has no user-defined printer.
+  static void PrintValue(const T& value, ::std::ostream* os) {
+    const internal::BiggestInt kBigInt = value;
+    *os << kBigInt;
+  }
+};
+
+// Prints the given value to the given ostream.  If the value is a
+// protocol message, its debug string is printed; if it's an enum or
+// of a type implicitly convertible to BiggestInt, it's printed as an
+// integer; otherwise the bytes in the value are printed.  This is
+// what UniversalPrinter::Print() does when it knows nothing about
+// type T and T has neither << operator nor PrintTo().
+//
+// A user can override this behavior for a class type Foo by defining
+// a << operator in the namespace where Foo is defined.
+//
+// We put this operator in namespace 'internal2' instead of 'internal'
+// to simplify the implementation, as much code in 'internal' needs to
+// use << in STL, which would conflict with our own << were it defined
+// in 'internal'.
+//
+// Note that this operator<< takes a generic std::basic_ostream type instead of the more restricted std::ostream.  If
+// we define it to take an std::ostream instead, we'll get an
+// "ambiguous overloads" compiler error when trying to print a type
+// Foo that supports streaming to std::basic_ostream, as the compiler cannot tell whether
+// operator<<(std::ostream&, const T&) or
+// operator<<(std::basic_stream, const Foo&) is more
+// specific.
+template 
+::std::basic_ostream& operator<<(
+    ::std::basic_ostream& os, const T& x) {
+  TypeWithoutFormatter::value ? kProtobuf :
+       internal::ImplicitlyConvertible::value ?
+       kConvertibleToInteger : kOtherType)>::PrintValue(x, &os);
+  return os;
+}
+
+}  // namespace internal2
+}  // namespace testing
+
+// This namespace MUST NOT BE NESTED IN ::testing, or the name look-up
+// magic needed for implementing UniversalPrinter won't work.
+namespace testing_internal {
+
+// Used to print a value that is not an STL-style container when the
+// user doesn't define PrintTo() for it.
+template 
+void DefaultPrintNonContainerTo(const T& value, ::std::ostream* os) {
+  // With the following statement, during unqualified name lookup,
+  // testing::internal2::operator<< appears as if it was declared in
+  // the nearest enclosing namespace that contains both
+  // ::testing_internal and ::testing::internal2, i.e. the global
+  // namespace.  For more details, refer to the C++ Standard section
+  // 7.3.4-1 [namespace.udir].  This allows us to fall back onto
+  // testing::internal2::operator<< in case T doesn't come with a <<
+  // operator.
+  //
+  // We cannot write 'using ::testing::internal2::operator<<;', which
+  // gcc 3.3 fails to compile due to a compiler bug.
+  using namespace ::testing::internal2;  // NOLINT
+
+  // Assuming T is defined in namespace foo, in the next statement,
+  // the compiler will consider all of:
+  //
+  //   1. foo::operator<< (thanks to Koenig look-up),
+  //   2. ::operator<< (as the current namespace is enclosed in ::),
+  //   3. testing::internal2::operator<< (thanks to the using statement above).
+  //
+  // The operator<< whose type matches T best will be picked.
+  //
+  // We deliberately allow #2 to be a candidate, as sometimes it's
+  // impossible to define #1 (e.g. when foo is ::std, defining
+  // anything in it is undefined behavior unless you are a compiler
+  // vendor.).
+  *os << value;
+}
+
+}  // namespace testing_internal
+
+namespace testing {
+namespace internal {
+
+// UniversalPrinter::Print(value, ostream_ptr) prints the given
+// value to the given ostream.  The caller must ensure that
+// 'ostream_ptr' is not NULL, or the behavior is undefined.
+//
+// We define UniversalPrinter as a class template (as opposed to a
+// function template), as we need to partially specialize it for
+// reference types, which cannot be done with function templates.
+template 
+class UniversalPrinter;
+
+template 
+void UniversalPrint(const T& value, ::std::ostream* os);
+
+// Used to print an STL-style container when the user doesn't define
+// a PrintTo() for it.
+template 
+void DefaultPrintTo(IsContainer /* dummy */,
+                    false_type /* is not a pointer */,
+                    const C& container, ::std::ostream* os) {
+  const size_t kMaxCount = 32;  // The maximum number of elements to print.
+  *os << '{';
+  size_t count = 0;
+  for (typename C::const_iterator it = container.begin();
+       it != container.end(); ++it, ++count) {
+    if (count > 0) {
+      *os << ',';
+      if (count == kMaxCount) {  // Enough has been printed.
+        *os << " ...";
+        break;
+      }
+    }
+    *os << ' ';
+    // We cannot call PrintTo(*it, os) here as PrintTo() doesn't
+    // handle *it being a native array.
+    internal::UniversalPrint(*it, os);
+  }
+
+  if (count > 0) {
+    *os << ' ';
+  }
+  *os << '}';
+}
+
+// Used to print a pointer that is neither a char pointer nor a member
+// pointer, when the user doesn't define PrintTo() for it.  (A member
+// variable pointer or member function pointer doesn't really point to
+// a location in the address space.  Their representation is
+// implementation-defined.  Therefore they will be printed as raw
+// bytes.)
+template 
+void DefaultPrintTo(IsNotContainer /* dummy */,
+                    true_type /* is a pointer */,
+                    T* p, ::std::ostream* os) {
+  if (p == NULL) {
+    *os << "NULL";
+  } else {
+    // C++ doesn't allow casting from a function pointer to any object
+    // pointer.
+    //
+    // IsTrue() silences warnings: "Condition is always true",
+    // "unreachable code".
+    if (IsTrue(ImplicitlyConvertible::value)) {
+      // T is not a function type.  We just call << to print p,
+      // relying on ADL to pick up user-defined << for their pointer
+      // types, if any.
+      *os << p;
+    } else {
+      // T is a function type, so '*os << p' doesn't do what we want
+      // (it just prints p as bool).  We want to print p as a const
+      // void*.  However, we cannot cast it to const void* directly,
+      // even using reinterpret_cast, as earlier versions of gcc
+      // (e.g. 3.4.5) cannot compile the cast when p is a function
+      // pointer.  Casting to UInt64 first solves the problem.
+      *os << reinterpret_cast(
+          reinterpret_cast(p));
+    }
+  }
+}
+
+// Used to print a non-container, non-pointer value when the user
+// doesn't define PrintTo() for it.
+template 
+void DefaultPrintTo(IsNotContainer /* dummy */,
+                    false_type /* is not a pointer */,
+                    const T& value, ::std::ostream* os) {
+  ::testing_internal::DefaultPrintNonContainerTo(value, os);
+}
+
+// Prints the given value using the << operator if it has one;
+// otherwise prints the bytes in it.  This is what
+// UniversalPrinter::Print() does when PrintTo() is not specialized
+// or overloaded for type T.
+//
+// A user can override this behavior for a class type Foo by defining
+// an overload of PrintTo() in the namespace where Foo is defined.  We
+// give the user this option as sometimes defining a << operator for
+// Foo is not desirable (e.g. the coding style may prevent doing it,
+// or there is already a << operator but it doesn't do what the user
+// wants).
+template 
+void PrintTo(const T& value, ::std::ostream* os) {
+  // DefaultPrintTo() is overloaded.  The type of its first two
+  // arguments determine which version will be picked.  If T is an
+  // STL-style container, the version for container will be called; if
+  // T is a pointer, the pointer version will be called; otherwise the
+  // generic version will be called.
+  //
+  // Note that we check for container types here, prior to we check
+  // for protocol message types in our operator<<.  The rationale is:
+  //
+  // For protocol messages, we want to give people a chance to
+  // override Google Mock's format by defining a PrintTo() or
+  // operator<<.  For STL containers, other formats can be
+  // incompatible with Google Mock's format for the container
+  // elements; therefore we check for container types here to ensure
+  // that our format is used.
+  //
+  // The second argument of DefaultPrintTo() is needed to bypass a bug
+  // in Symbian's C++ compiler that prevents it from picking the right
+  // overload between:
+  //
+  //   PrintTo(const T& x, ...);
+  //   PrintTo(T* x, ...);
+  DefaultPrintTo(IsContainerTest(0), is_pointer(), value, os);
+}
+
+// The following list of PrintTo() overloads tells
+// UniversalPrinter::Print() how to print standard types (built-in
+// types, strings, plain arrays, and pointers).
+
+// Overloads for various char types.
+GTEST_API_ void PrintTo(unsigned char c, ::std::ostream* os);
+GTEST_API_ void PrintTo(signed char c, ::std::ostream* os);
+inline void PrintTo(char c, ::std::ostream* os) {
+  // When printing a plain char, we always treat it as unsigned.  This
+  // way, the output won't be affected by whether the compiler thinks
+  // char is signed or not.
+  PrintTo(static_cast(c), os);
+}
+
+// Overloads for other simple built-in types.
+inline void PrintTo(bool x, ::std::ostream* os) {
+  *os << (x ? "true" : "false");
+}
+
+// Overload for wchar_t type.
+// Prints a wchar_t as a symbol if it is printable or as its internal
+// code otherwise and also as its decimal code (except for L'\0').
+// The L'\0' char is printed as "L'\\0'". The decimal code is printed
+// as signed integer when wchar_t is implemented by the compiler
+// as a signed type and is printed as an unsigned integer when wchar_t
+// is implemented as an unsigned type.
+GTEST_API_ void PrintTo(wchar_t wc, ::std::ostream* os);
+
+// Overloads for C strings.
+GTEST_API_ void PrintTo(const char* s, ::std::ostream* os);
+inline void PrintTo(char* s, ::std::ostream* os) {
+  PrintTo(ImplicitCast_(s), os);
+}
+
+// signed/unsigned char is often used for representing binary data, so
+// we print pointers to it as void* to be safe.
+inline void PrintTo(const signed char* s, ::std::ostream* os) {
+  PrintTo(ImplicitCast_(s), os);
+}
+inline void PrintTo(signed char* s, ::std::ostream* os) {
+  PrintTo(ImplicitCast_(s), os);
+}
+inline void PrintTo(const unsigned char* s, ::std::ostream* os) {
+  PrintTo(ImplicitCast_(s), os);
+}
+inline void PrintTo(unsigned char* s, ::std::ostream* os) {
+  PrintTo(ImplicitCast_(s), os);
+}
+
+// MSVC can be configured to define wchar_t as a typedef of unsigned
+// short.  It defines _NATIVE_WCHAR_T_DEFINED when wchar_t is a native
+// type.  When wchar_t is a typedef, defining an overload for const
+// wchar_t* would cause unsigned short* be printed as a wide string,
+// possibly causing invalid memory accesses.
+#if !defined(_MSC_VER) || defined(_NATIVE_WCHAR_T_DEFINED)
+// Overloads for wide C strings
+GTEST_API_ void PrintTo(const wchar_t* s, ::std::ostream* os);
+inline void PrintTo(wchar_t* s, ::std::ostream* os) {
+  PrintTo(ImplicitCast_(s), os);
+}
+#endif
+
+// Overload for C arrays.  Multi-dimensional arrays are printed
+// properly.
+
+// Prints the given number of elements in an array, without printing
+// the curly braces.
+template 
+void PrintRawArrayTo(const T a[], size_t count, ::std::ostream* os) {
+  UniversalPrint(a[0], os);
+  for (size_t i = 1; i != count; i++) {
+    *os << ", ";
+    UniversalPrint(a[i], os);
+  }
+}
+
+// Overloads for ::string and ::std::string.
+#if GTEST_HAS_GLOBAL_STRING
+GTEST_API_ void PrintStringTo(const ::string&s, ::std::ostream* os);
+inline void PrintTo(const ::string& s, ::std::ostream* os) {
+  PrintStringTo(s, os);
+}
+#endif  // GTEST_HAS_GLOBAL_STRING
+
+GTEST_API_ void PrintStringTo(const ::std::string&s, ::std::ostream* os);
+inline void PrintTo(const ::std::string& s, ::std::ostream* os) {
+  PrintStringTo(s, os);
+}
+
+// Overloads for ::wstring and ::std::wstring.
+#if GTEST_HAS_GLOBAL_WSTRING
+GTEST_API_ void PrintWideStringTo(const ::wstring&s, ::std::ostream* os);
+inline void PrintTo(const ::wstring& s, ::std::ostream* os) {
+  PrintWideStringTo(s, os);
+}
+#endif  // GTEST_HAS_GLOBAL_WSTRING
+
+#if GTEST_HAS_STD_WSTRING
+GTEST_API_ void PrintWideStringTo(const ::std::wstring&s, ::std::ostream* os);
+inline void PrintTo(const ::std::wstring& s, ::std::ostream* os) {
+  PrintWideStringTo(s, os);
+}
+#endif  // GTEST_HAS_STD_WSTRING
+
+#if GTEST_HAS_TR1_TUPLE
+// Overload for ::std::tr1::tuple.  Needed for printing function arguments,
+// which are packed as tuples.
+
+// Helper function for printing a tuple.  T must be instantiated with
+// a tuple type.
+template 
+void PrintTupleTo(const T& t, ::std::ostream* os);
+
+// Overloaded PrintTo() for tuples of various arities.  We support
+// tuples of up-to 10 fields.  The following implementation works
+// regardless of whether tr1::tuple is implemented using the
+// non-standard variadic template feature or not.
+
+inline void PrintTo(const ::std::tr1::tuple<>& t, ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t,
+             ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t,
+             ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t,
+             ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t,
+             ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(const ::std::tr1::tuple& t,
+             ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+
+template 
+void PrintTo(
+    const ::std::tr1::tuple& t,
+    ::std::ostream* os) {
+  PrintTupleTo(t, os);
+}
+#endif  // GTEST_HAS_TR1_TUPLE
+
+// Overload for std::pair.
+template 
+void PrintTo(const ::std::pair& value, ::std::ostream* os) {
+  *os << '(';
+  // We cannot use UniversalPrint(value.first, os) here, as T1 may be
+  // a reference type.  The same for printing value.second.
+  UniversalPrinter::Print(value.first, os);
+  *os << ", ";
+  UniversalPrinter::Print(value.second, os);
+  *os << ')';
+}
+
+// Implements printing a non-reference type T by letting the compiler
+// pick the right overload of PrintTo() for T.
+template 
+class UniversalPrinter {
+ public:
+  // MSVC warns about adding const to a function type, so we want to
+  // disable the warning.
+#ifdef _MSC_VER
+# pragma warning(push)          // Saves the current warning state.
+# pragma warning(disable:4180)  // Temporarily disables warning 4180.
+#endif  // _MSC_VER
+
+  // Note: we deliberately don't call this PrintTo(), as that name
+  // conflicts with ::testing::internal::PrintTo in the body of the
+  // function.
+  static void Print(const T& value, ::std::ostream* os) {
+    // By default, ::testing::internal::PrintTo() is used for printing
+    // the value.
+    //
+    // Thanks to Koenig look-up, if T is a class and has its own
+    // PrintTo() function defined in its namespace, that function will
+    // be visible here.  Since it is more specific than the generic ones
+    // in ::testing::internal, it will be picked by the compiler in the
+    // following statement - exactly what we want.
+    PrintTo(value, os);
+  }
+
+#ifdef _MSC_VER
+# pragma warning(pop)           // Restores the warning state.
+#endif  // _MSC_VER
+};
+
+// UniversalPrintArray(begin, len, os) prints an array of 'len'
+// elements, starting at address 'begin'.
+template 
+void UniversalPrintArray(const T* begin, size_t len, ::std::ostream* os) {
+  if (len == 0) {
+    *os << "{}";
+  } else {
+    *os << "{ ";
+    const size_t kThreshold = 18;
+    const size_t kChunkSize = 8;
+    // If the array has more than kThreshold elements, we'll have to
+    // omit some details by printing only the first and the last
+    // kChunkSize elements.
+    // TODO(wan@google.com): let the user control the threshold using a flag.
+    if (len <= kThreshold) {
+      PrintRawArrayTo(begin, len, os);
+    } else {
+      PrintRawArrayTo(begin, kChunkSize, os);
+      *os << ", ..., ";
+      PrintRawArrayTo(begin + len - kChunkSize, kChunkSize, os);
+    }
+    *os << " }";
+  }
+}
+// This overload prints a (const) char array compactly.
+GTEST_API_ void UniversalPrintArray(
+    const char* begin, size_t len, ::std::ostream* os);
+
+// This overload prints a (const) wchar_t array compactly.
+GTEST_API_ void UniversalPrintArray(
+    const wchar_t* begin, size_t len, ::std::ostream* os);
+
+// Implements printing an array type T[N].
+template 
+class UniversalPrinter {
+ public:
+  // Prints the given array, omitting some elements when there are too
+  // many.
+  static void Print(const T (&a)[N], ::std::ostream* os) {
+    UniversalPrintArray(a, N, os);
+  }
+};
+
+// Implements printing a reference type T&.
+template 
+class UniversalPrinter {
+ public:
+  // MSVC warns about adding const to a function type, so we want to
+  // disable the warning.
+#ifdef _MSC_VER
+# pragma warning(push)          // Saves the current warning state.
+# pragma warning(disable:4180)  // Temporarily disables warning 4180.
+#endif  // _MSC_VER
+
+  static void Print(const T& value, ::std::ostream* os) {
+    // Prints the address of the value.  We use reinterpret_cast here
+    // as static_cast doesn't compile when T is a function type.
+    *os << "@" << reinterpret_cast(&value) << " ";
+
+    // Then prints the value itself.
+    UniversalPrint(value, os);
+  }
+
+#ifdef _MSC_VER
+# pragma warning(pop)           // Restores the warning state.
+#endif  // _MSC_VER
+};
+
+// Prints a value tersely: for a reference type, the referenced value
+// (but not the address) is printed; for a (const) char pointer, the
+// NUL-terminated string (but not the pointer) is printed.
+
+template 
+class UniversalTersePrinter {
+ public:
+  static void Print(const T& value, ::std::ostream* os) {
+    UniversalPrint(value, os);
+  }
+};
+template 
+class UniversalTersePrinter {
+ public:
+  static void Print(const T& value, ::std::ostream* os) {
+    UniversalPrint(value, os);
+  }
+};
+template 
+class UniversalTersePrinter {
+ public:
+  static void Print(const T (&value)[N], ::std::ostream* os) {
+    UniversalPrinter::Print(value, os);
+  }
+};
+template <>
+class UniversalTersePrinter {
+ public:
+  static void Print(const char* str, ::std::ostream* os) {
+    if (str == NULL) {
+      *os << "NULL";
+    } else {
+      UniversalPrint(string(str), os);
+    }
+  }
+};
+template <>
+class UniversalTersePrinter {
+ public:
+  static void Print(char* str, ::std::ostream* os) {
+    UniversalTersePrinter::Print(str, os);
+  }
+};
+
+#if GTEST_HAS_STD_WSTRING
+template <>
+class UniversalTersePrinter {
+ public:
+  static void Print(const wchar_t* str, ::std::ostream* os) {
+    if (str == NULL) {
+      *os << "NULL";
+    } else {
+      UniversalPrint(::std::wstring(str), os);
+    }
+  }
+};
+#endif
+
+template <>
+class UniversalTersePrinter {
+ public:
+  static void Print(wchar_t* str, ::std::ostream* os) {
+    UniversalTersePrinter::Print(str, os);
+  }
+};
+
+template 
+void UniversalTersePrint(const T& value, ::std::ostream* os) {
+  UniversalTersePrinter::Print(value, os);
+}
+
+// Prints a value using the type inferred by the compiler.  The
+// difference between this and UniversalTersePrint() is that for a
+// (const) char pointer, this prints both the pointer and the
+// NUL-terminated string.
+template 
+void UniversalPrint(const T& value, ::std::ostream* os) {
+  // A workarond for the bug in VC++ 7.1 that prevents us from instantiating
+  // UniversalPrinter with T directly.
+  typedef T T1;
+  UniversalPrinter::Print(value, os);
+}
+
+#if GTEST_HAS_TR1_TUPLE
+typedef ::std::vector Strings;
+
+// This helper template allows PrintTo() for tuples and
+// UniversalTersePrintTupleFieldsToStrings() to be defined by
+// induction on the number of tuple fields.  The idea is that
+// TuplePrefixPrinter::PrintPrefixTo(t, os) prints the first N
+// fields in tuple t, and can be defined in terms of
+// TuplePrefixPrinter.
+
+// The inductive case.
+template 
+struct TuplePrefixPrinter {
+  // Prints the first N fields of a tuple.
+  template 
+  static void PrintPrefixTo(const Tuple& t, ::std::ostream* os) {
+    TuplePrefixPrinter::PrintPrefixTo(t, os);
+    *os << ", ";
+    UniversalPrinter::type>
+        ::Print(::std::tr1::get(t), os);
+  }
+
+  // Tersely prints the first N fields of a tuple to a string vector,
+  // one element for each field.
+  template 
+  static void TersePrintPrefixToStrings(const Tuple& t, Strings* strings) {
+    TuplePrefixPrinter::TersePrintPrefixToStrings(t, strings);
+    ::std::stringstream ss;
+    UniversalTersePrint(::std::tr1::get(t), &ss);
+    strings->push_back(ss.str());
+  }
+};
+
+// Base cases.
+template <>
+struct TuplePrefixPrinter<0> {
+  template 
+  static void PrintPrefixTo(const Tuple&, ::std::ostream*) {}
+
+  template 
+  static void TersePrintPrefixToStrings(const Tuple&, Strings*) {}
+};
+// We have to specialize the entire TuplePrefixPrinter<> class
+// template here, even though the definition of
+// TersePrintPrefixToStrings() is the same as the generic version, as
+// Embarcadero (formerly CodeGear, formerly Borland) C++ doesn't
+// support specializing a method template of a class template.
+template <>
+struct TuplePrefixPrinter<1> {
+  template 
+  static void PrintPrefixTo(const Tuple& t, ::std::ostream* os) {
+    UniversalPrinter::type>::
+        Print(::std::tr1::get<0>(t), os);
+  }
+
+  template 
+  static void TersePrintPrefixToStrings(const Tuple& t, Strings* strings) {
+    ::std::stringstream ss;
+    UniversalTersePrint(::std::tr1::get<0>(t), &ss);
+    strings->push_back(ss.str());
+  }
+};
+
+// Helper function for printing a tuple.  T must be instantiated with
+// a tuple type.
+template 
+void PrintTupleTo(const T& t, ::std::ostream* os) {
+  *os << "(";
+  TuplePrefixPrinter< ::std::tr1::tuple_size::value>::
+      PrintPrefixTo(t, os);
+  *os << ")";
+}
+
+// Prints the fields of a tuple tersely to a string vector, one
+// element for each field.  See the comment before
+// UniversalTersePrint() for how we define "tersely".
+template 
+Strings UniversalTersePrintTupleFieldsToStrings(const Tuple& value) {
+  Strings result;
+  TuplePrefixPrinter< ::std::tr1::tuple_size::value>::
+      TersePrintPrefixToStrings(value, &result);
+  return result;
+}
+#endif  // GTEST_HAS_TR1_TUPLE
+
+}  // namespace internal
+
+template 
+::std::string PrintToString(const T& value) {
+  ::std::stringstream ss;
+  internal::UniversalTersePrinter::Print(value, &ss);
+  return ss.str();
+}
+
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_PRINTERS_H_
+
+#if GTEST_HAS_PARAM_TEST
+
+namespace testing {
+namespace internal {
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Outputs a message explaining invalid registration of different
+// fixture class for the same test case. This may happen when
+// TEST_P macro is used to define two tests with the same name
+// but in different namespaces.
+GTEST_API_ void ReportInvalidTestCaseType(const char* test_case_name,
+                                          const char* file, int line);
+
+template  class ParamGeneratorInterface;
+template  class ParamGenerator;
+
+// Interface for iterating over elements provided by an implementation
+// of ParamGeneratorInterface.
+template 
+class ParamIteratorInterface {
+ public:
+  virtual ~ParamIteratorInterface() {}
+  // A pointer to the base generator instance.
+  // Used only for the purposes of iterator comparison
+  // to make sure that two iterators belong to the same generator.
+  virtual const ParamGeneratorInterface* BaseGenerator() const = 0;
+  // Advances iterator to point to the next element
+  // provided by the generator. The caller is responsible
+  // for not calling Advance() on an iterator equal to
+  // BaseGenerator()->End().
+  virtual void Advance() = 0;
+  // Clones the iterator object. Used for implementing copy semantics
+  // of ParamIterator.
+  virtual ParamIteratorInterface* Clone() const = 0;
+  // Dereferences the current iterator and provides (read-only) access
+  // to the pointed value. It is the caller's responsibility not to call
+  // Current() on an iterator equal to BaseGenerator()->End().
+  // Used for implementing ParamGenerator::operator*().
+  virtual const T* Current() const = 0;
+  // Determines whether the given iterator and other point to the same
+  // element in the sequence generated by the generator.
+  // Used for implementing ParamGenerator::operator==().
+  virtual bool Equals(const ParamIteratorInterface& other) const = 0;
+};
+
+// Class iterating over elements provided by an implementation of
+// ParamGeneratorInterface. It wraps ParamIteratorInterface
+// and implements the const forward iterator concept.
+template 
+class ParamIterator {
+ public:
+  typedef T value_type;
+  typedef const T& reference;
+  typedef ptrdiff_t difference_type;
+
+  // ParamIterator assumes ownership of the impl_ pointer.
+  ParamIterator(const ParamIterator& other) : impl_(other.impl_->Clone()) {}
+  ParamIterator& operator=(const ParamIterator& other) {
+    if (this != &other)
+      impl_.reset(other.impl_->Clone());
+    return *this;
+  }
+
+  const T& operator*() const { return *impl_->Current(); }
+  const T* operator->() const { return impl_->Current(); }
+  // Prefix version of operator++.
+  ParamIterator& operator++() {
+    impl_->Advance();
+    return *this;
+  }
+  // Postfix version of operator++.
+  ParamIterator operator++(int /*unused*/) {
+    ParamIteratorInterface* clone = impl_->Clone();
+    impl_->Advance();
+    return ParamIterator(clone);
+  }
+  bool operator==(const ParamIterator& other) const {
+    return impl_.get() == other.impl_.get() || impl_->Equals(*other.impl_);
+  }
+  bool operator!=(const ParamIterator& other) const {
+    return !(*this == other);
+  }
+
+ private:
+  friend class ParamGenerator;
+  explicit ParamIterator(ParamIteratorInterface* impl) : impl_(impl) {}
+  scoped_ptr > impl_;
+};
+
+// ParamGeneratorInterface is the binary interface to access generators
+// defined in other translation units.
+template 
+class ParamGeneratorInterface {
+ public:
+  typedef T ParamType;
+
+  virtual ~ParamGeneratorInterface() {}
+
+  // Generator interface definition
+  virtual ParamIteratorInterface* Begin() const = 0;
+  virtual ParamIteratorInterface* End() const = 0;
+};
+
+// Wraps ParamGeneratorInterface and provides general generator syntax
+// compatible with the STL Container concept.
+// This class implements copy initialization semantics and the contained
+// ParamGeneratorInterface instance is shared among all copies
+// of the original object. This is possible because that instance is immutable.
+template
+class ParamGenerator {
+ public:
+  typedef ParamIterator iterator;
+
+  explicit ParamGenerator(ParamGeneratorInterface* impl) : impl_(impl) {}
+  ParamGenerator(const ParamGenerator& other) : impl_(other.impl_) {}
+
+  ParamGenerator& operator=(const ParamGenerator& other) {
+    impl_ = other.impl_;
+    return *this;
+  }
+
+  iterator begin() const { return iterator(impl_->Begin()); }
+  iterator end() const { return iterator(impl_->End()); }
+
+ private:
+  linked_ptr > impl_;
+};
+
+// Generates values from a range of two comparable values. Can be used to
+// generate sequences of user-defined types that implement operator+() and
+// operator<().
+// This class is used in the Range() function.
+template 
+class RangeGenerator : public ParamGeneratorInterface {
+ public:
+  RangeGenerator(T begin, T end, IncrementT step)
+      : begin_(begin), end_(end),
+        step_(step), end_index_(CalculateEndIndex(begin, end, step)) {}
+  virtual ~RangeGenerator() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, begin_, 0, step_);
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, end_, end_index_, step_);
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base, T value, int index,
+             IncrementT step)
+        : base_(base), value_(value), index_(index), step_(step) {}
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    virtual void Advance() {
+      value_ = value_ + step_;
+      index_++;
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const T* Current() const { return &value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const int other_index =
+          CheckedDowncastToActualType(&other)->index_;
+      return index_ == other_index;
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : ParamIteratorInterface(),
+          base_(other.base_), value_(other.value_), index_(other.index_),
+          step_(other.step_) {}
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    T value_;
+    int index_;
+    const IncrementT step_;
+  };  // class RangeGenerator::Iterator
+
+  static int CalculateEndIndex(const T& begin,
+                               const T& end,
+                               const IncrementT& step) {
+    int end_index = 0;
+    for (T i = begin; i < end; i = i + step)
+      end_index++;
+    return end_index;
+  }
+
+  // No implementation - assignment is unsupported.
+  void operator=(const RangeGenerator& other);
+
+  const T begin_;
+  const T end_;
+  const IncrementT step_;
+  // The index for the end() iterator. All the elements in the generated
+  // sequence are indexed (0-based) to aid iterator comparison.
+  const int end_index_;
+};  // class RangeGenerator
+
+
+// Generates values from a pair of STL-style iterators. Used in the
+// ValuesIn() function. The elements are copied from the source range
+// since the source can be located on the stack, and the generator
+// is likely to persist beyond that stack frame.
+template 
+class ValuesInIteratorRangeGenerator : public ParamGeneratorInterface {
+ public:
+  template 
+  ValuesInIteratorRangeGenerator(ForwardIterator begin, ForwardIterator end)
+      : container_(begin, end) {}
+  virtual ~ValuesInIteratorRangeGenerator() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, container_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, container_.end());
+  }
+
+ private:
+  typedef typename ::std::vector ContainerType;
+
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+             typename ContainerType::const_iterator iterator)
+        : base_(base), iterator_(iterator) {}
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    virtual void Advance() {
+      ++iterator_;
+      value_.reset();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    // We need to use cached value referenced by iterator_ because *iterator_
+    // can return a temporary object (and of type other then T), so just
+    // having "return &*iterator_;" doesn't work.
+    // value_ is updated here and not in Advance() because Advance()
+    // can advance iterator_ beyond the end of the range, and we cannot
+    // detect that fact. The client code, on the other hand, is
+    // responsible for not calling Current() on an out-of-range iterator.
+    virtual const T* Current() const {
+      if (value_.get() == NULL)
+        value_.reset(new T(*iterator_));
+      return value_.get();
+    }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      return iterator_ ==
+          CheckedDowncastToActualType(&other)->iterator_;
+    }
+
+   private:
+    Iterator(const Iterator& other)
+          // The explicit constructor call suppresses a false warning
+          // emitted by gcc when supplied with the -Wextra option.
+        : ParamIteratorInterface(),
+          base_(other.base_),
+          iterator_(other.iterator_) {}
+
+    const ParamGeneratorInterface* const base_;
+    typename ContainerType::const_iterator iterator_;
+    // A cached value of *iterator_. We keep it here to allow access by
+    // pointer in the wrapping iterator's operator->().
+    // value_ needs to be mutable to be accessed in Current().
+    // Use of scoped_ptr helps manage cached value's lifetime,
+    // which is bound by the lifespan of the iterator itself.
+    mutable scoped_ptr value_;
+  };  // class ValuesInIteratorRangeGenerator::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const ValuesInIteratorRangeGenerator& other);
+
+  const ContainerType container_;
+};  // class ValuesInIteratorRangeGenerator
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Stores a parameter value and later creates tests parameterized with that
+// value.
+template 
+class ParameterizedTestFactory : public TestFactoryBase {
+ public:
+  typedef typename TestClass::ParamType ParamType;
+  explicit ParameterizedTestFactory(ParamType parameter) :
+      parameter_(parameter) {}
+  virtual Test* CreateTest() {
+    TestClass::SetParam(¶meter_);
+    return new TestClass();
+  }
+
+ private:
+  const ParamType parameter_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestFactory);
+};
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// TestMetaFactoryBase is a base class for meta-factories that create
+// test factories for passing into MakeAndRegisterTestInfo function.
+template 
+class TestMetaFactoryBase {
+ public:
+  virtual ~TestMetaFactoryBase() {}
+
+  virtual TestFactoryBase* CreateTestFactory(ParamType parameter) = 0;
+};
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// TestMetaFactory creates test factories for passing into
+// MakeAndRegisterTestInfo function. Since MakeAndRegisterTestInfo receives
+// ownership of test factory pointer, same factory object cannot be passed
+// into that method twice. But ParameterizedTestCaseInfo is going to call
+// it for each Test/Parameter value combination. Thus it needs meta factory
+// creator class.
+template 
+class TestMetaFactory
+    : public TestMetaFactoryBase {
+ public:
+  typedef typename TestCase::ParamType ParamType;
+
+  TestMetaFactory() {}
+
+  virtual TestFactoryBase* CreateTestFactory(ParamType parameter) {
+    return new ParameterizedTestFactory(parameter);
+  }
+
+ private:
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestMetaFactory);
+};
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// ParameterizedTestCaseInfoBase is a generic interface
+// to ParameterizedTestCaseInfo classes. ParameterizedTestCaseInfoBase
+// accumulates test information provided by TEST_P macro invocations
+// and generators provided by INSTANTIATE_TEST_CASE_P macro invocations
+// and uses that information to register all resulting test instances
+// in RegisterTests method. The ParameterizeTestCaseRegistry class holds
+// a collection of pointers to the ParameterizedTestCaseInfo objects
+// and calls RegisterTests() on each of them when asked.
+class ParameterizedTestCaseInfoBase {
+ public:
+  virtual ~ParameterizedTestCaseInfoBase() {}
+
+  // Base part of test case name for display purposes.
+  virtual const string& GetTestCaseName() const = 0;
+  // Test case id to verify identity.
+  virtual TypeId GetTestCaseTypeId() const = 0;
+  // UnitTest class invokes this method to register tests in this
+  // test case right before running them in RUN_ALL_TESTS macro.
+  // This method should not be called more then once on any single
+  // instance of a ParameterizedTestCaseInfoBase derived class.
+  virtual void RegisterTests() = 0;
+
+ protected:
+  ParameterizedTestCaseInfoBase() {}
+
+ private:
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestCaseInfoBase);
+};
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// ParameterizedTestCaseInfo accumulates tests obtained from TEST_P
+// macro invocations for a particular test case and generators
+// obtained from INSTANTIATE_TEST_CASE_P macro invocations for that
+// test case. It registers tests with all values generated by all
+// generators when asked.
+template 
+class ParameterizedTestCaseInfo : public ParameterizedTestCaseInfoBase {
+ public:
+  // ParamType and GeneratorCreationFunc are private types but are required
+  // for declarations of public methods AddTestPattern() and
+  // AddTestCaseInstantiation().
+  typedef typename TestCase::ParamType ParamType;
+  // A function that returns an instance of appropriate generator type.
+  typedef ParamGenerator(GeneratorCreationFunc)();
+
+  explicit ParameterizedTestCaseInfo(const char* name)
+      : test_case_name_(name) {}
+
+  // Test case base name for display purposes.
+  virtual const string& GetTestCaseName() const { return test_case_name_; }
+  // Test case id to verify identity.
+  virtual TypeId GetTestCaseTypeId() const { return GetTypeId(); }
+  // TEST_P macro uses AddTestPattern() to record information
+  // about a single test in a LocalTestInfo structure.
+  // test_case_name is the base name of the test case (without invocation
+  // prefix). test_base_name is the name of an individual test without
+  // parameter index. For the test SequenceA/FooTest.DoBar/1 FooTest is
+  // test case base name and DoBar is test base name.
+  void AddTestPattern(const char* test_case_name,
+                      const char* test_base_name,
+                      TestMetaFactoryBase* meta_factory) {
+    tests_.push_back(linked_ptr(new TestInfo(test_case_name,
+                                                       test_base_name,
+                                                       meta_factory)));
+  }
+  // INSTANTIATE_TEST_CASE_P macro uses AddGenerator() to record information
+  // about a generator.
+  int AddTestCaseInstantiation(const string& instantiation_name,
+                               GeneratorCreationFunc* func,
+                               const char* /* file */,
+                               int /* line */) {
+    instantiations_.push_back(::std::make_pair(instantiation_name, func));
+    return 0;  // Return value used only to run this method in namespace scope.
+  }
+  // UnitTest class invokes this method to register tests in this test case
+  // test cases right before running tests in RUN_ALL_TESTS macro.
+  // This method should not be called more then once on any single
+  // instance of a ParameterizedTestCaseInfoBase derived class.
+  // UnitTest has a guard to prevent from calling this method more then once.
+  virtual void RegisterTests() {
+    for (typename TestInfoContainer::iterator test_it = tests_.begin();
+         test_it != tests_.end(); ++test_it) {
+      linked_ptr test_info = *test_it;
+      for (typename InstantiationContainer::iterator gen_it =
+               instantiations_.begin(); gen_it != instantiations_.end();
+               ++gen_it) {
+        const string& instantiation_name = gen_it->first;
+        ParamGenerator generator((*gen_it->second)());
+
+        string test_case_name;
+        if ( !instantiation_name.empty() )
+          test_case_name = instantiation_name + "/";
+        test_case_name += test_info->test_case_base_name;
+
+        int i = 0;
+        for (typename ParamGenerator::iterator param_it =
+                 generator.begin();
+             param_it != generator.end(); ++param_it, ++i) {
+          Message test_name_stream;
+          test_name_stream << test_info->test_base_name << "/" << i;
+          MakeAndRegisterTestInfo(
+              test_case_name.c_str(),
+              test_name_stream.GetString().c_str(),
+              NULL,  // No type parameter.
+              PrintToString(*param_it).c_str(),
+              GetTestCaseTypeId(),
+              TestCase::SetUpTestCase,
+              TestCase::TearDownTestCase,
+              test_info->test_meta_factory->CreateTestFactory(*param_it));
+        }  // for param_it
+      }  // for gen_it
+    }  // for test_it
+  }  // RegisterTests
+
+ private:
+  // LocalTestInfo structure keeps information about a single test registered
+  // with TEST_P macro.
+  struct TestInfo {
+    TestInfo(const char* a_test_case_base_name,
+             const char* a_test_base_name,
+             TestMetaFactoryBase* a_test_meta_factory) :
+        test_case_base_name(a_test_case_base_name),
+        test_base_name(a_test_base_name),
+        test_meta_factory(a_test_meta_factory) {}
+
+    const string test_case_base_name;
+    const string test_base_name;
+    const scoped_ptr > test_meta_factory;
+  };
+  typedef ::std::vector > TestInfoContainer;
+  // Keeps pairs of 
+  // received from INSTANTIATE_TEST_CASE_P macros.
+  typedef ::std::vector >
+      InstantiationContainer;
+
+  const string test_case_name_;
+  TestInfoContainer tests_;
+  InstantiationContainer instantiations_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestCaseInfo);
+};  // class ParameterizedTestCaseInfo
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// ParameterizedTestCaseRegistry contains a map of ParameterizedTestCaseInfoBase
+// classes accessed by test case names. TEST_P and INSTANTIATE_TEST_CASE_P
+// macros use it to locate their corresponding ParameterizedTestCaseInfo
+// descriptors.
+class ParameterizedTestCaseRegistry {
+ public:
+  ParameterizedTestCaseRegistry() {}
+  ~ParameterizedTestCaseRegistry() {
+    for (TestCaseInfoContainer::iterator it = test_case_infos_.begin();
+         it != test_case_infos_.end(); ++it) {
+      delete *it;
+    }
+  }
+
+  // Looks up or creates and returns a structure containing information about
+  // tests and instantiations of a particular test case.
+  template 
+  ParameterizedTestCaseInfo* GetTestCasePatternHolder(
+      const char* test_case_name,
+      const char* file,
+      int line) {
+    ParameterizedTestCaseInfo* typed_test_info = NULL;
+    for (TestCaseInfoContainer::iterator it = test_case_infos_.begin();
+         it != test_case_infos_.end(); ++it) {
+      if ((*it)->GetTestCaseName() == test_case_name) {
+        if ((*it)->GetTestCaseTypeId() != GetTypeId()) {
+          // Complain about incorrect usage of Google Test facilities
+          // and terminate the program since we cannot guaranty correct
+          // test case setup and tear-down in this case.
+          ReportInvalidTestCaseType(test_case_name,  file, line);
+          posix::Abort();
+        } else {
+          // At this point we are sure that the object we found is of the same
+          // type we are looking for, so we downcast it to that type
+          // without further checks.
+          typed_test_info = CheckedDowncastToActualType<
+              ParameterizedTestCaseInfo >(*it);
+        }
+        break;
+      }
+    }
+    if (typed_test_info == NULL) {
+      typed_test_info = new ParameterizedTestCaseInfo(test_case_name);
+      test_case_infos_.push_back(typed_test_info);
+    }
+    return typed_test_info;
+  }
+  void RegisterTests() {
+    for (TestCaseInfoContainer::iterator it = test_case_infos_.begin();
+         it != test_case_infos_.end(); ++it) {
+      (*it)->RegisterTests();
+    }
+  }
+
+ private:
+  typedef ::std::vector TestCaseInfoContainer;
+
+  TestCaseInfoContainer test_case_infos_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestCaseRegistry);
+};
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  //  GTEST_HAS_PARAM_TEST
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_H_
+// This file was GENERATED by command:
+//     pump.py gtest-param-util-generated.h.pump
+// DO NOT EDIT BY HAND!!!
+
+// Copyright 2008 Google Inc.
+// All Rights Reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: vladl@google.com (Vlad Losev)
+
+// Type and function utilities for implementing parameterized tests.
+// This file is generated by a SCRIPT.  DO NOT EDIT BY HAND!
+//
+// Currently Google Test supports at most 50 arguments in Values,
+// and at most 10 arguments in Combine. Please contact
+// googletestframework@googlegroups.com if you need more.
+// Please note that the number of arguments to Combine is limited
+// by the maximum arity of the implementation of tr1::tuple which is
+// currently set at 10.
+
+#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_GENERATED_H_
+#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_GENERATED_H_
+
+// scripts/fuse_gtest.py depends on gtest's own header being #included
+// *unconditionally*.  Therefore these #includes cannot be moved
+// inside #if GTEST_HAS_PARAM_TEST.
+
+#if GTEST_HAS_PARAM_TEST
+
+namespace testing {
+
+// Forward declarations of ValuesIn(), which is implemented in
+// include/gtest/gtest-param-test.h.
+template 
+internal::ParamGenerator<
+  typename ::testing::internal::IteratorTraits::value_type>
+ValuesIn(ForwardIterator begin, ForwardIterator end);
+
+template 
+internal::ParamGenerator ValuesIn(const T (&array)[N]);
+
+template 
+internal::ParamGenerator ValuesIn(
+    const Container& container);
+
+namespace internal {
+
+// Used in the Values() function to provide polymorphic capabilities.
+template 
+class ValueArray1 {
+ public:
+  explicit ValueArray1(T1 v1) : v1_(v1) {}
+
+  template 
+  operator ParamGenerator() const { return ValuesIn(&v1_, &v1_ + 1); }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray1& other);
+
+  const T1 v1_;
+};
+
+template 
+class ValueArray2 {
+ public:
+  ValueArray2(T1 v1, T2 v2) : v1_(v1), v2_(v2) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray2& other);
+
+  const T1 v1_;
+  const T2 v2_;
+};
+
+template 
+class ValueArray3 {
+ public:
+  ValueArray3(T1 v1, T2 v2, T3 v3) : v1_(v1), v2_(v2), v3_(v3) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray3& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+};
+
+template 
+class ValueArray4 {
+ public:
+  ValueArray4(T1 v1, T2 v2, T3 v3, T4 v4) : v1_(v1), v2_(v2), v3_(v3),
+      v4_(v4) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray4& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+};
+
+template 
+class ValueArray5 {
+ public:
+  ValueArray5(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5) : v1_(v1), v2_(v2), v3_(v3),
+      v4_(v4), v5_(v5) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray5& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+};
+
+template 
+class ValueArray6 {
+ public:
+  ValueArray6(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6) : v1_(v1), v2_(v2),
+      v3_(v3), v4_(v4), v5_(v5), v6_(v6) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray6& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+};
+
+template 
+class ValueArray7 {
+ public:
+  ValueArray7(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7) : v1_(v1),
+      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray7& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+};
+
+template 
+class ValueArray8 {
+ public:
+  ValueArray8(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
+      T8 v8) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray8& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+};
+
+template 
+class ValueArray9 {
+ public:
+  ValueArray9(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
+      T9 v9) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray9& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+};
+
+template 
+class ValueArray10 {
+ public:
+  ValueArray10(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray10& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+};
+
+template 
+class ValueArray11 {
+ public:
+  ValueArray11(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
+      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray11& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+};
+
+template 
+class ValueArray12 {
+ public:
+  ValueArray12(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
+      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray12& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+};
+
+template 
+class ValueArray13 {
+ public:
+  ValueArray13(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
+      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
+      v12_(v12), v13_(v13) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray13& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+};
+
+template 
+class ValueArray14 {
+ public:
+  ValueArray14(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14) : v1_(v1), v2_(v2), v3_(v3),
+      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray14& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+};
+
+template 
+class ValueArray15 {
+ public:
+  ValueArray15(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15) : v1_(v1), v2_(v2),
+      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray15& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+};
+
+template 
+class ValueArray16 {
+ public:
+  ValueArray16(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16) : v1_(v1),
+      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
+      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
+      v16_(v16) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray16& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+};
+
+template 
+class ValueArray17 {
+ public:
+  ValueArray17(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16,
+      T17 v17) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray17& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+};
+
+template 
+class ValueArray18 {
+ public:
+  ValueArray18(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray18& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+};
+
+template 
+class ValueArray19 {
+ public:
+  ValueArray19(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
+      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
+      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray19& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+};
+
+template 
+class ValueArray20 {
+ public:
+  ValueArray20(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
+      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
+      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
+      v19_(v19), v20_(v20) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray20& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+};
+
+template 
+class ValueArray21 {
+ public:
+  ValueArray21(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
+      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
+      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
+      v18_(v18), v19_(v19), v20_(v20), v21_(v21) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray21& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+};
+
+template 
+class ValueArray22 {
+ public:
+  ValueArray22(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22) : v1_(v1), v2_(v2), v3_(v3),
+      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray22& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+};
+
+template 
+class ValueArray23 {
+ public:
+  ValueArray23(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23) : v1_(v1), v2_(v2),
+      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
+      v23_(v23) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray23& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+};
+
+template 
+class ValueArray24 {
+ public:
+  ValueArray24(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24) : v1_(v1),
+      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
+      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
+      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
+      v22_(v22), v23_(v23), v24_(v24) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray24& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+};
+
+template 
+class ValueArray25 {
+ public:
+  ValueArray25(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24,
+      T25 v25) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray25& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+};
+
+template 
+class ValueArray26 {
+ public:
+  ValueArray26(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray26& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+};
+
+template 
+class ValueArray27 {
+ public:
+  ValueArray27(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
+      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
+      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19),
+      v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25),
+      v26_(v26), v27_(v27) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray27& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+};
+
+template 
+class ValueArray28 {
+ public:
+  ValueArray28(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
+      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
+      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
+      v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24),
+      v25_(v25), v26_(v26), v27_(v27), v28_(v28) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray28& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+};
+
+template 
+class ValueArray29 {
+ public:
+  ValueArray29(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
+      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
+      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
+      v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23),
+      v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray29& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+};
+
+template 
+class ValueArray30 {
+ public:
+  ValueArray30(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30) : v1_(v1), v2_(v2), v3_(v3),
+      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
+      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
+      v29_(v29), v30_(v30) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray30& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+};
+
+template 
+class ValueArray31 {
+ public:
+  ValueArray31(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31) : v1_(v1), v2_(v2),
+      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
+      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
+      v29_(v29), v30_(v30), v31_(v31) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray31& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+};
+
+template 
+class ValueArray32 {
+ public:
+  ValueArray32(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32) : v1_(v1),
+      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
+      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
+      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
+      v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27),
+      v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray32& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+};
+
+template 
+class ValueArray33 {
+ public:
+  ValueArray33(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32,
+      T33 v33) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
+      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
+      v33_(v33) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray33& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+};
+
+template 
+class ValueArray34 {
+ public:
+  ValueArray34(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
+      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
+      v33_(v33), v34_(v34) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray34& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+};
+
+template 
+class ValueArray35 {
+ public:
+  ValueArray35(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
+      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
+      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19),
+      v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25),
+      v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31),
+      v32_(v32), v33_(v33), v34_(v34), v35_(v35) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray35& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+};
+
+template 
+class ValueArray36 {
+ public:
+  ValueArray36(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
+      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
+      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
+      v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24),
+      v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30),
+      v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35), v36_(v36) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray36& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+};
+
+template 
+class ValueArray37 {
+ public:
+  ValueArray37(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
+      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
+      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
+      v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23),
+      v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29),
+      v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35),
+      v36_(v36), v37_(v37) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray37& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+};
+
+template 
+class ValueArray38 {
+ public:
+  ValueArray38(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38) : v1_(v1), v2_(v2), v3_(v3),
+      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
+      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
+      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
+      v35_(v35), v36_(v36), v37_(v37), v38_(v38) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray38& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+};
+
+template 
+class ValueArray39 {
+ public:
+  ValueArray39(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39) : v1_(v1), v2_(v2),
+      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
+      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
+      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
+      v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray39& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+};
+
+template 
+class ValueArray40 {
+ public:
+  ValueArray40(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40) : v1_(v1),
+      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
+      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
+      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
+      v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27),
+      v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33),
+      v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39),
+      v40_(v40) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray40& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+};
+
+template 
+class ValueArray41 {
+ public:
+  ValueArray41(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40,
+      T41 v41) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
+      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
+      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
+      v39_(v39), v40_(v40), v41_(v41) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray41& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+};
+
+template 
+class ValueArray42 {
+ public:
+  ValueArray42(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
+      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
+      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
+      v39_(v39), v40_(v40), v41_(v41), v42_(v42) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray42& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+};
+
+template 
+class ValueArray43 {
+ public:
+  ValueArray43(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
+      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
+      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19),
+      v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25),
+      v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31),
+      v32_(v32), v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37),
+      v38_(v38), v39_(v39), v40_(v40), v41_(v41), v42_(v42), v43_(v43) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray43& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+};
+
+template 
+class ValueArray44 {
+ public:
+  ValueArray44(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43, T44 v44) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
+      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
+      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
+      v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24),
+      v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30),
+      v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35), v36_(v36),
+      v37_(v37), v38_(v38), v39_(v39), v40_(v40), v41_(v41), v42_(v42),
+      v43_(v43), v44_(v44) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_), static_cast(v44_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray44& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+  const T44 v44_;
+};
+
+template 
+class ValueArray45 {
+ public:
+  ValueArray45(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43, T44 v44, T45 v45) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
+      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
+      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
+      v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23),
+      v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29),
+      v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35),
+      v36_(v36), v37_(v37), v38_(v38), v39_(v39), v40_(v40), v41_(v41),
+      v42_(v42), v43_(v43), v44_(v44), v45_(v45) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_), static_cast(v44_),
+        static_cast(v45_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray45& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+  const T44 v44_;
+  const T45 v45_;
+};
+
+template 
+class ValueArray46 {
+ public:
+  ValueArray46(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46) : v1_(v1), v2_(v2), v3_(v3),
+      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
+      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
+      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
+      v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39), v40_(v40),
+      v41_(v41), v42_(v42), v43_(v43), v44_(v44), v45_(v45), v46_(v46) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_), static_cast(v44_),
+        static_cast(v45_), static_cast(v46_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray46& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+  const T44 v44_;
+  const T45 v45_;
+  const T46 v46_;
+};
+
+template 
+class ValueArray47 {
+ public:
+  ValueArray47(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47) : v1_(v1), v2_(v2),
+      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
+      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
+      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
+      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
+      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
+      v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39), v40_(v40),
+      v41_(v41), v42_(v42), v43_(v43), v44_(v44), v45_(v45), v46_(v46),
+      v47_(v47) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_), static_cast(v44_),
+        static_cast(v45_), static_cast(v46_), static_cast(v47_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray47& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+  const T44 v44_;
+  const T45 v45_;
+  const T46 v46_;
+  const T47 v47_;
+};
+
+template 
+class ValueArray48 {
+ public:
+  ValueArray48(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47, T48 v48) : v1_(v1),
+      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
+      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
+      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
+      v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27),
+      v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33),
+      v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39),
+      v40_(v40), v41_(v41), v42_(v42), v43_(v43), v44_(v44), v45_(v45),
+      v46_(v46), v47_(v47), v48_(v48) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_), static_cast(v44_),
+        static_cast(v45_), static_cast(v46_), static_cast(v47_),
+        static_cast(v48_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray48& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+  const T44 v44_;
+  const T45 v45_;
+  const T46 v46_;
+  const T47 v47_;
+  const T48 v48_;
+};
+
+template 
+class ValueArray49 {
+ public:
+  ValueArray49(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47, T48 v48,
+      T49 v49) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
+      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
+      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
+      v39_(v39), v40_(v40), v41_(v41), v42_(v42), v43_(v43), v44_(v44),
+      v45_(v45), v46_(v46), v47_(v47), v48_(v48), v49_(v49) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_), static_cast(v44_),
+        static_cast(v45_), static_cast(v46_), static_cast(v47_),
+        static_cast(v48_), static_cast(v49_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray49& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+  const T44 v44_;
+  const T45 v45_;
+  const T46 v46_;
+  const T47 v47_;
+  const T48 v48_;
+  const T49 v49_;
+};
+
+template 
+class ValueArray50 {
+ public:
+  ValueArray50(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47, T48 v48, T49 v49,
+      T50 v50) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
+      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
+      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
+      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
+      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
+      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
+      v39_(v39), v40_(v40), v41_(v41), v42_(v42), v43_(v43), v44_(v44),
+      v45_(v45), v46_(v46), v47_(v47), v48_(v48), v49_(v49), v50_(v50) {}
+
+  template 
+  operator ParamGenerator() const {
+    const T array[] = {static_cast(v1_), static_cast(v2_),
+        static_cast(v3_), static_cast(v4_), static_cast(v5_),
+        static_cast(v6_), static_cast(v7_), static_cast(v8_),
+        static_cast(v9_), static_cast(v10_), static_cast(v11_),
+        static_cast(v12_), static_cast(v13_), static_cast(v14_),
+        static_cast(v15_), static_cast(v16_), static_cast(v17_),
+        static_cast(v18_), static_cast(v19_), static_cast(v20_),
+        static_cast(v21_), static_cast(v22_), static_cast(v23_),
+        static_cast(v24_), static_cast(v25_), static_cast(v26_),
+        static_cast(v27_), static_cast(v28_), static_cast(v29_),
+        static_cast(v30_), static_cast(v31_), static_cast(v32_),
+        static_cast(v33_), static_cast(v34_), static_cast(v35_),
+        static_cast(v36_), static_cast(v37_), static_cast(v38_),
+        static_cast(v39_), static_cast(v40_), static_cast(v41_),
+        static_cast(v42_), static_cast(v43_), static_cast(v44_),
+        static_cast(v45_), static_cast(v46_), static_cast(v47_),
+        static_cast(v48_), static_cast(v49_), static_cast(v50_)};
+    return ValuesIn(array);
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const ValueArray50& other);
+
+  const T1 v1_;
+  const T2 v2_;
+  const T3 v3_;
+  const T4 v4_;
+  const T5 v5_;
+  const T6 v6_;
+  const T7 v7_;
+  const T8 v8_;
+  const T9 v9_;
+  const T10 v10_;
+  const T11 v11_;
+  const T12 v12_;
+  const T13 v13_;
+  const T14 v14_;
+  const T15 v15_;
+  const T16 v16_;
+  const T17 v17_;
+  const T18 v18_;
+  const T19 v19_;
+  const T20 v20_;
+  const T21 v21_;
+  const T22 v22_;
+  const T23 v23_;
+  const T24 v24_;
+  const T25 v25_;
+  const T26 v26_;
+  const T27 v27_;
+  const T28 v28_;
+  const T29 v29_;
+  const T30 v30_;
+  const T31 v31_;
+  const T32 v32_;
+  const T33 v33_;
+  const T34 v34_;
+  const T35 v35_;
+  const T36 v36_;
+  const T37 v37_;
+  const T38 v38_;
+  const T39 v39_;
+  const T40 v40_;
+  const T41 v41_;
+  const T42 v42_;
+  const T43 v43_;
+  const T44 v44_;
+  const T45 v45_;
+  const T46 v46_;
+  const T47 v47_;
+  const T48 v48_;
+  const T49 v49_;
+  const T50 v50_;
+};
+
+# if GTEST_HAS_COMBINE
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Generates values from the Cartesian product of values produced
+// by the argument generators.
+//
+template 
+class CartesianProductGenerator2
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator2(const ParamGenerator& g1,
+      const ParamGenerator& g2)
+      : g1_(g1), g2_(g2) {}
+  virtual ~CartesianProductGenerator2() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current2_;
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator2::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator2& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+};  // class CartesianProductGenerator2
+
+
+template 
+class CartesianProductGenerator3
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator3(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3)
+      : g1_(g1), g2_(g2), g3_(g3) {}
+  virtual ~CartesianProductGenerator3() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current3_;
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator3::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator3& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+};  // class CartesianProductGenerator3
+
+
+template 
+class CartesianProductGenerator4
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator4(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3,
+      const ParamGenerator& g4)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4) {}
+  virtual ~CartesianProductGenerator4() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin(), g4_, g4_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
+        g4_, g4_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3,
+      const ParamGenerator& g4,
+      const typename ParamGenerator::iterator& current4)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
+          begin4_(g4.begin()), end4_(g4.end()), current4_(current4)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current4_;
+      if (current4_ == end4_) {
+        current4_ = begin4_;
+        ++current3_;
+      }
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_ &&
+          current4_ == typed_other->current4_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_),
+        begin4_(other.begin4_),
+        end4_(other.end4_),
+        current4_(other.current4_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_,
+            *current4_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_ ||
+          current4_ == end4_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    const typename ParamGenerator::iterator begin4_;
+    const typename ParamGenerator::iterator end4_;
+    typename ParamGenerator::iterator current4_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator4::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator4& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+  const ParamGenerator g4_;
+};  // class CartesianProductGenerator4
+
+
+template 
+class CartesianProductGenerator5
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator5(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3,
+      const ParamGenerator& g4, const ParamGenerator& g5)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5) {}
+  virtual ~CartesianProductGenerator5() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
+        g4_, g4_.end(), g5_, g5_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3,
+      const ParamGenerator& g4,
+      const typename ParamGenerator::iterator& current4,
+      const ParamGenerator& g5,
+      const typename ParamGenerator::iterator& current5)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
+          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
+          begin5_(g5.begin()), end5_(g5.end()), current5_(current5)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current5_;
+      if (current5_ == end5_) {
+        current5_ = begin5_;
+        ++current4_;
+      }
+      if (current4_ == end4_) {
+        current4_ = begin4_;
+        ++current3_;
+      }
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_ &&
+          current4_ == typed_other->current4_ &&
+          current5_ == typed_other->current5_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_),
+        begin4_(other.begin4_),
+        end4_(other.end4_),
+        current4_(other.current4_),
+        begin5_(other.begin5_),
+        end5_(other.end5_),
+        current5_(other.current5_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_,
+            *current4_, *current5_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_ ||
+          current4_ == end4_ ||
+          current5_ == end5_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    const typename ParamGenerator::iterator begin4_;
+    const typename ParamGenerator::iterator end4_;
+    typename ParamGenerator::iterator current4_;
+    const typename ParamGenerator::iterator begin5_;
+    const typename ParamGenerator::iterator end5_;
+    typename ParamGenerator::iterator current5_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator5::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator5& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+  const ParamGenerator g4_;
+  const ParamGenerator g5_;
+};  // class CartesianProductGenerator5
+
+
+template 
+class CartesianProductGenerator6
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator6(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3,
+      const ParamGenerator& g4, const ParamGenerator& g5,
+      const ParamGenerator& g6)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6) {}
+  virtual ~CartesianProductGenerator6() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
+        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3,
+      const ParamGenerator& g4,
+      const typename ParamGenerator::iterator& current4,
+      const ParamGenerator& g5,
+      const typename ParamGenerator::iterator& current5,
+      const ParamGenerator& g6,
+      const typename ParamGenerator::iterator& current6)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
+          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
+          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
+          begin6_(g6.begin()), end6_(g6.end()), current6_(current6)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current6_;
+      if (current6_ == end6_) {
+        current6_ = begin6_;
+        ++current5_;
+      }
+      if (current5_ == end5_) {
+        current5_ = begin5_;
+        ++current4_;
+      }
+      if (current4_ == end4_) {
+        current4_ = begin4_;
+        ++current3_;
+      }
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_ &&
+          current4_ == typed_other->current4_ &&
+          current5_ == typed_other->current5_ &&
+          current6_ == typed_other->current6_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_),
+        begin4_(other.begin4_),
+        end4_(other.end4_),
+        current4_(other.current4_),
+        begin5_(other.begin5_),
+        end5_(other.end5_),
+        current5_(other.current5_),
+        begin6_(other.begin6_),
+        end6_(other.end6_),
+        current6_(other.current6_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_,
+            *current4_, *current5_, *current6_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_ ||
+          current4_ == end4_ ||
+          current5_ == end5_ ||
+          current6_ == end6_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    const typename ParamGenerator::iterator begin4_;
+    const typename ParamGenerator::iterator end4_;
+    typename ParamGenerator::iterator current4_;
+    const typename ParamGenerator::iterator begin5_;
+    const typename ParamGenerator::iterator end5_;
+    typename ParamGenerator::iterator current5_;
+    const typename ParamGenerator::iterator begin6_;
+    const typename ParamGenerator::iterator end6_;
+    typename ParamGenerator::iterator current6_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator6::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator6& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+  const ParamGenerator g4_;
+  const ParamGenerator g5_;
+  const ParamGenerator g6_;
+};  // class CartesianProductGenerator6
+
+
+template 
+class CartesianProductGenerator7
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator7(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3,
+      const ParamGenerator& g4, const ParamGenerator& g5,
+      const ParamGenerator& g6, const ParamGenerator& g7)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7) {}
+  virtual ~CartesianProductGenerator7() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
+        g7_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
+        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3,
+      const ParamGenerator& g4,
+      const typename ParamGenerator::iterator& current4,
+      const ParamGenerator& g5,
+      const typename ParamGenerator::iterator& current5,
+      const ParamGenerator& g6,
+      const typename ParamGenerator::iterator& current6,
+      const ParamGenerator& g7,
+      const typename ParamGenerator::iterator& current7)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
+          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
+          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
+          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
+          begin7_(g7.begin()), end7_(g7.end()), current7_(current7)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current7_;
+      if (current7_ == end7_) {
+        current7_ = begin7_;
+        ++current6_;
+      }
+      if (current6_ == end6_) {
+        current6_ = begin6_;
+        ++current5_;
+      }
+      if (current5_ == end5_) {
+        current5_ = begin5_;
+        ++current4_;
+      }
+      if (current4_ == end4_) {
+        current4_ = begin4_;
+        ++current3_;
+      }
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_ &&
+          current4_ == typed_other->current4_ &&
+          current5_ == typed_other->current5_ &&
+          current6_ == typed_other->current6_ &&
+          current7_ == typed_other->current7_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_),
+        begin4_(other.begin4_),
+        end4_(other.end4_),
+        current4_(other.current4_),
+        begin5_(other.begin5_),
+        end5_(other.end5_),
+        current5_(other.current5_),
+        begin6_(other.begin6_),
+        end6_(other.end6_),
+        current6_(other.current6_),
+        begin7_(other.begin7_),
+        end7_(other.end7_),
+        current7_(other.current7_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_,
+            *current4_, *current5_, *current6_, *current7_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_ ||
+          current4_ == end4_ ||
+          current5_ == end5_ ||
+          current6_ == end6_ ||
+          current7_ == end7_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    const typename ParamGenerator::iterator begin4_;
+    const typename ParamGenerator::iterator end4_;
+    typename ParamGenerator::iterator current4_;
+    const typename ParamGenerator::iterator begin5_;
+    const typename ParamGenerator::iterator end5_;
+    typename ParamGenerator::iterator current5_;
+    const typename ParamGenerator::iterator begin6_;
+    const typename ParamGenerator::iterator end6_;
+    typename ParamGenerator::iterator current6_;
+    const typename ParamGenerator::iterator begin7_;
+    const typename ParamGenerator::iterator end7_;
+    typename ParamGenerator::iterator current7_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator7::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator7& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+  const ParamGenerator g4_;
+  const ParamGenerator g5_;
+  const ParamGenerator g6_;
+  const ParamGenerator g7_;
+};  // class CartesianProductGenerator7
+
+
+template 
+class CartesianProductGenerator8
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator8(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3,
+      const ParamGenerator& g4, const ParamGenerator& g5,
+      const ParamGenerator& g6, const ParamGenerator& g7,
+      const ParamGenerator& g8)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7),
+          g8_(g8) {}
+  virtual ~CartesianProductGenerator8() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
+        g7_.begin(), g8_, g8_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
+        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end(), g8_,
+        g8_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3,
+      const ParamGenerator& g4,
+      const typename ParamGenerator::iterator& current4,
+      const ParamGenerator& g5,
+      const typename ParamGenerator::iterator& current5,
+      const ParamGenerator& g6,
+      const typename ParamGenerator::iterator& current6,
+      const ParamGenerator& g7,
+      const typename ParamGenerator::iterator& current7,
+      const ParamGenerator& g8,
+      const typename ParamGenerator::iterator& current8)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
+          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
+          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
+          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
+          begin7_(g7.begin()), end7_(g7.end()), current7_(current7),
+          begin8_(g8.begin()), end8_(g8.end()), current8_(current8)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current8_;
+      if (current8_ == end8_) {
+        current8_ = begin8_;
+        ++current7_;
+      }
+      if (current7_ == end7_) {
+        current7_ = begin7_;
+        ++current6_;
+      }
+      if (current6_ == end6_) {
+        current6_ = begin6_;
+        ++current5_;
+      }
+      if (current5_ == end5_) {
+        current5_ = begin5_;
+        ++current4_;
+      }
+      if (current4_ == end4_) {
+        current4_ = begin4_;
+        ++current3_;
+      }
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_ &&
+          current4_ == typed_other->current4_ &&
+          current5_ == typed_other->current5_ &&
+          current6_ == typed_other->current6_ &&
+          current7_ == typed_other->current7_ &&
+          current8_ == typed_other->current8_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_),
+        begin4_(other.begin4_),
+        end4_(other.end4_),
+        current4_(other.current4_),
+        begin5_(other.begin5_),
+        end5_(other.end5_),
+        current5_(other.current5_),
+        begin6_(other.begin6_),
+        end6_(other.end6_),
+        current6_(other.current6_),
+        begin7_(other.begin7_),
+        end7_(other.end7_),
+        current7_(other.current7_),
+        begin8_(other.begin8_),
+        end8_(other.end8_),
+        current8_(other.current8_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_,
+            *current4_, *current5_, *current6_, *current7_, *current8_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_ ||
+          current4_ == end4_ ||
+          current5_ == end5_ ||
+          current6_ == end6_ ||
+          current7_ == end7_ ||
+          current8_ == end8_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    const typename ParamGenerator::iterator begin4_;
+    const typename ParamGenerator::iterator end4_;
+    typename ParamGenerator::iterator current4_;
+    const typename ParamGenerator::iterator begin5_;
+    const typename ParamGenerator::iterator end5_;
+    typename ParamGenerator::iterator current5_;
+    const typename ParamGenerator::iterator begin6_;
+    const typename ParamGenerator::iterator end6_;
+    typename ParamGenerator::iterator current6_;
+    const typename ParamGenerator::iterator begin7_;
+    const typename ParamGenerator::iterator end7_;
+    typename ParamGenerator::iterator current7_;
+    const typename ParamGenerator::iterator begin8_;
+    const typename ParamGenerator::iterator end8_;
+    typename ParamGenerator::iterator current8_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator8::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator8& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+  const ParamGenerator g4_;
+  const ParamGenerator g5_;
+  const ParamGenerator g6_;
+  const ParamGenerator g7_;
+  const ParamGenerator g8_;
+};  // class CartesianProductGenerator8
+
+
+template 
+class CartesianProductGenerator9
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator9(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3,
+      const ParamGenerator& g4, const ParamGenerator& g5,
+      const ParamGenerator& g6, const ParamGenerator& g7,
+      const ParamGenerator& g8, const ParamGenerator& g9)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
+          g9_(g9) {}
+  virtual ~CartesianProductGenerator9() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
+        g7_.begin(), g8_, g8_.begin(), g9_, g9_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
+        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end(), g8_,
+        g8_.end(), g9_, g9_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3,
+      const ParamGenerator& g4,
+      const typename ParamGenerator::iterator& current4,
+      const ParamGenerator& g5,
+      const typename ParamGenerator::iterator& current5,
+      const ParamGenerator& g6,
+      const typename ParamGenerator::iterator& current6,
+      const ParamGenerator& g7,
+      const typename ParamGenerator::iterator& current7,
+      const ParamGenerator& g8,
+      const typename ParamGenerator::iterator& current8,
+      const ParamGenerator& g9,
+      const typename ParamGenerator::iterator& current9)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
+          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
+          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
+          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
+          begin7_(g7.begin()), end7_(g7.end()), current7_(current7),
+          begin8_(g8.begin()), end8_(g8.end()), current8_(current8),
+          begin9_(g9.begin()), end9_(g9.end()), current9_(current9)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current9_;
+      if (current9_ == end9_) {
+        current9_ = begin9_;
+        ++current8_;
+      }
+      if (current8_ == end8_) {
+        current8_ = begin8_;
+        ++current7_;
+      }
+      if (current7_ == end7_) {
+        current7_ = begin7_;
+        ++current6_;
+      }
+      if (current6_ == end6_) {
+        current6_ = begin6_;
+        ++current5_;
+      }
+      if (current5_ == end5_) {
+        current5_ = begin5_;
+        ++current4_;
+      }
+      if (current4_ == end4_) {
+        current4_ = begin4_;
+        ++current3_;
+      }
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_ &&
+          current4_ == typed_other->current4_ &&
+          current5_ == typed_other->current5_ &&
+          current6_ == typed_other->current6_ &&
+          current7_ == typed_other->current7_ &&
+          current8_ == typed_other->current8_ &&
+          current9_ == typed_other->current9_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_),
+        begin4_(other.begin4_),
+        end4_(other.end4_),
+        current4_(other.current4_),
+        begin5_(other.begin5_),
+        end5_(other.end5_),
+        current5_(other.current5_),
+        begin6_(other.begin6_),
+        end6_(other.end6_),
+        current6_(other.current6_),
+        begin7_(other.begin7_),
+        end7_(other.end7_),
+        current7_(other.current7_),
+        begin8_(other.begin8_),
+        end8_(other.end8_),
+        current8_(other.current8_),
+        begin9_(other.begin9_),
+        end9_(other.end9_),
+        current9_(other.current9_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_,
+            *current4_, *current5_, *current6_, *current7_, *current8_,
+            *current9_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_ ||
+          current4_ == end4_ ||
+          current5_ == end5_ ||
+          current6_ == end6_ ||
+          current7_ == end7_ ||
+          current8_ == end8_ ||
+          current9_ == end9_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    const typename ParamGenerator::iterator begin4_;
+    const typename ParamGenerator::iterator end4_;
+    typename ParamGenerator::iterator current4_;
+    const typename ParamGenerator::iterator begin5_;
+    const typename ParamGenerator::iterator end5_;
+    typename ParamGenerator::iterator current5_;
+    const typename ParamGenerator::iterator begin6_;
+    const typename ParamGenerator::iterator end6_;
+    typename ParamGenerator::iterator current6_;
+    const typename ParamGenerator::iterator begin7_;
+    const typename ParamGenerator::iterator end7_;
+    typename ParamGenerator::iterator current7_;
+    const typename ParamGenerator::iterator begin8_;
+    const typename ParamGenerator::iterator end8_;
+    typename ParamGenerator::iterator current8_;
+    const typename ParamGenerator::iterator begin9_;
+    const typename ParamGenerator::iterator end9_;
+    typename ParamGenerator::iterator current9_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator9::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator9& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+  const ParamGenerator g4_;
+  const ParamGenerator g5_;
+  const ParamGenerator g6_;
+  const ParamGenerator g7_;
+  const ParamGenerator g8_;
+  const ParamGenerator g9_;
+};  // class CartesianProductGenerator9
+
+
+template 
+class CartesianProductGenerator10
+    : public ParamGeneratorInterface< ::std::tr1::tuple > {
+ public:
+  typedef ::std::tr1::tuple ParamType;
+
+  CartesianProductGenerator10(const ParamGenerator& g1,
+      const ParamGenerator& g2, const ParamGenerator& g3,
+      const ParamGenerator& g4, const ParamGenerator& g5,
+      const ParamGenerator& g6, const ParamGenerator& g7,
+      const ParamGenerator& g8, const ParamGenerator& g9,
+      const ParamGenerator& g10)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
+          g9_(g9), g10_(g10) {}
+  virtual ~CartesianProductGenerator10() {}
+
+  virtual ParamIteratorInterface* Begin() const {
+    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
+        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
+        g7_.begin(), g8_, g8_.begin(), g9_, g9_.begin(), g10_, g10_.begin());
+  }
+  virtual ParamIteratorInterface* End() const {
+    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
+        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end(), g8_,
+        g8_.end(), g9_, g9_.end(), g10_, g10_.end());
+  }
+
+ private:
+  class Iterator : public ParamIteratorInterface {
+   public:
+    Iterator(const ParamGeneratorInterface* base,
+      const ParamGenerator& g1,
+      const typename ParamGenerator::iterator& current1,
+      const ParamGenerator& g2,
+      const typename ParamGenerator::iterator& current2,
+      const ParamGenerator& g3,
+      const typename ParamGenerator::iterator& current3,
+      const ParamGenerator& g4,
+      const typename ParamGenerator::iterator& current4,
+      const ParamGenerator& g5,
+      const typename ParamGenerator::iterator& current5,
+      const ParamGenerator& g6,
+      const typename ParamGenerator::iterator& current6,
+      const ParamGenerator& g7,
+      const typename ParamGenerator::iterator& current7,
+      const ParamGenerator& g8,
+      const typename ParamGenerator::iterator& current8,
+      const ParamGenerator& g9,
+      const typename ParamGenerator::iterator& current9,
+      const ParamGenerator& g10,
+      const typename ParamGenerator::iterator& current10)
+        : base_(base),
+          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
+          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
+          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
+          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
+          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
+          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
+          begin7_(g7.begin()), end7_(g7.end()), current7_(current7),
+          begin8_(g8.begin()), end8_(g8.end()), current8_(current8),
+          begin9_(g9.begin()), end9_(g9.end()), current9_(current9),
+          begin10_(g10.begin()), end10_(g10.end()), current10_(current10)    {
+      ComputeCurrentValue();
+    }
+    virtual ~Iterator() {}
+
+    virtual const ParamGeneratorInterface* BaseGenerator() const {
+      return base_;
+    }
+    // Advance should not be called on beyond-of-range iterators
+    // so no component iterators must be beyond end of range, either.
+    virtual void Advance() {
+      assert(!AtEnd());
+      ++current10_;
+      if (current10_ == end10_) {
+        current10_ = begin10_;
+        ++current9_;
+      }
+      if (current9_ == end9_) {
+        current9_ = begin9_;
+        ++current8_;
+      }
+      if (current8_ == end8_) {
+        current8_ = begin8_;
+        ++current7_;
+      }
+      if (current7_ == end7_) {
+        current7_ = begin7_;
+        ++current6_;
+      }
+      if (current6_ == end6_) {
+        current6_ = begin6_;
+        ++current5_;
+      }
+      if (current5_ == end5_) {
+        current5_ = begin5_;
+        ++current4_;
+      }
+      if (current4_ == end4_) {
+        current4_ = begin4_;
+        ++current3_;
+      }
+      if (current3_ == end3_) {
+        current3_ = begin3_;
+        ++current2_;
+      }
+      if (current2_ == end2_) {
+        current2_ = begin2_;
+        ++current1_;
+      }
+      ComputeCurrentValue();
+    }
+    virtual ParamIteratorInterface* Clone() const {
+      return new Iterator(*this);
+    }
+    virtual const ParamType* Current() const { return ¤t_value_; }
+    virtual bool Equals(const ParamIteratorInterface& other) const {
+      // Having the same base generator guarantees that the other
+      // iterator is of the same type and we can downcast.
+      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
+          << "The program attempted to compare iterators "
+          << "from different generators." << std::endl;
+      const Iterator* typed_other =
+          CheckedDowncastToActualType(&other);
+      // We must report iterators equal if they both point beyond their
+      // respective ranges. That can happen in a variety of fashions,
+      // so we have to consult AtEnd().
+      return (AtEnd() && typed_other->AtEnd()) ||
+         (
+          current1_ == typed_other->current1_ &&
+          current2_ == typed_other->current2_ &&
+          current3_ == typed_other->current3_ &&
+          current4_ == typed_other->current4_ &&
+          current5_ == typed_other->current5_ &&
+          current6_ == typed_other->current6_ &&
+          current7_ == typed_other->current7_ &&
+          current8_ == typed_other->current8_ &&
+          current9_ == typed_other->current9_ &&
+          current10_ == typed_other->current10_);
+    }
+
+   private:
+    Iterator(const Iterator& other)
+        : base_(other.base_),
+        begin1_(other.begin1_),
+        end1_(other.end1_),
+        current1_(other.current1_),
+        begin2_(other.begin2_),
+        end2_(other.end2_),
+        current2_(other.current2_),
+        begin3_(other.begin3_),
+        end3_(other.end3_),
+        current3_(other.current3_),
+        begin4_(other.begin4_),
+        end4_(other.end4_),
+        current4_(other.current4_),
+        begin5_(other.begin5_),
+        end5_(other.end5_),
+        current5_(other.current5_),
+        begin6_(other.begin6_),
+        end6_(other.end6_),
+        current6_(other.current6_),
+        begin7_(other.begin7_),
+        end7_(other.end7_),
+        current7_(other.current7_),
+        begin8_(other.begin8_),
+        end8_(other.end8_),
+        current8_(other.current8_),
+        begin9_(other.begin9_),
+        end9_(other.end9_),
+        current9_(other.current9_),
+        begin10_(other.begin10_),
+        end10_(other.end10_),
+        current10_(other.current10_) {
+      ComputeCurrentValue();
+    }
+
+    void ComputeCurrentValue() {
+      if (!AtEnd())
+        current_value_ = ParamType(*current1_, *current2_, *current3_,
+            *current4_, *current5_, *current6_, *current7_, *current8_,
+            *current9_, *current10_);
+    }
+    bool AtEnd() const {
+      // We must report iterator past the end of the range when either of the
+      // component iterators has reached the end of its range.
+      return
+          current1_ == end1_ ||
+          current2_ == end2_ ||
+          current3_ == end3_ ||
+          current4_ == end4_ ||
+          current5_ == end5_ ||
+          current6_ == end6_ ||
+          current7_ == end7_ ||
+          current8_ == end8_ ||
+          current9_ == end9_ ||
+          current10_ == end10_;
+    }
+
+    // No implementation - assignment is unsupported.
+    void operator=(const Iterator& other);
+
+    const ParamGeneratorInterface* const base_;
+    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
+    // current[i]_ is the actual traversing iterator.
+    const typename ParamGenerator::iterator begin1_;
+    const typename ParamGenerator::iterator end1_;
+    typename ParamGenerator::iterator current1_;
+    const typename ParamGenerator::iterator begin2_;
+    const typename ParamGenerator::iterator end2_;
+    typename ParamGenerator::iterator current2_;
+    const typename ParamGenerator::iterator begin3_;
+    const typename ParamGenerator::iterator end3_;
+    typename ParamGenerator::iterator current3_;
+    const typename ParamGenerator::iterator begin4_;
+    const typename ParamGenerator::iterator end4_;
+    typename ParamGenerator::iterator current4_;
+    const typename ParamGenerator::iterator begin5_;
+    const typename ParamGenerator::iterator end5_;
+    typename ParamGenerator::iterator current5_;
+    const typename ParamGenerator::iterator begin6_;
+    const typename ParamGenerator::iterator end6_;
+    typename ParamGenerator::iterator current6_;
+    const typename ParamGenerator::iterator begin7_;
+    const typename ParamGenerator::iterator end7_;
+    typename ParamGenerator::iterator current7_;
+    const typename ParamGenerator::iterator begin8_;
+    const typename ParamGenerator::iterator end8_;
+    typename ParamGenerator::iterator current8_;
+    const typename ParamGenerator::iterator begin9_;
+    const typename ParamGenerator::iterator end9_;
+    typename ParamGenerator::iterator current9_;
+    const typename ParamGenerator::iterator begin10_;
+    const typename ParamGenerator::iterator end10_;
+    typename ParamGenerator::iterator current10_;
+    ParamType current_value_;
+  };  // class CartesianProductGenerator10::Iterator
+
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductGenerator10& other);
+
+  const ParamGenerator g1_;
+  const ParamGenerator g2_;
+  const ParamGenerator g3_;
+  const ParamGenerator g4_;
+  const ParamGenerator g5_;
+  const ParamGenerator g6_;
+  const ParamGenerator g7_;
+  const ParamGenerator g8_;
+  const ParamGenerator g9_;
+  const ParamGenerator g10_;
+};  // class CartesianProductGenerator10
+
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Helper classes providing Combine() with polymorphic features. They allow
+// casting CartesianProductGeneratorN to ParamGenerator if T is
+// convertible to U.
+//
+template 
+class CartesianProductHolder2 {
+ public:
+CartesianProductHolder2(const Generator1& g1, const Generator2& g2)
+      : g1_(g1), g2_(g2) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator2(
+        static_cast >(g1_),
+        static_cast >(g2_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder2& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+};  // class CartesianProductHolder2
+
+template 
+class CartesianProductHolder3 {
+ public:
+CartesianProductHolder3(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3)
+      : g1_(g1), g2_(g2), g3_(g3) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator3(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder3& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+};  // class CartesianProductHolder3
+
+template 
+class CartesianProductHolder4 {
+ public:
+CartesianProductHolder4(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3, const Generator4& g4)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator4(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_),
+        static_cast >(g4_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder4& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+  const Generator4 g4_;
+};  // class CartesianProductHolder4
+
+template 
+class CartesianProductHolder5 {
+ public:
+CartesianProductHolder5(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3, const Generator4& g4, const Generator5& g5)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator5(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_),
+        static_cast >(g4_),
+        static_cast >(g5_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder5& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+  const Generator4 g4_;
+  const Generator5 g5_;
+};  // class CartesianProductHolder5
+
+template 
+class CartesianProductHolder6 {
+ public:
+CartesianProductHolder6(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3, const Generator4& g4, const Generator5& g5,
+    const Generator6& g6)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator6(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_),
+        static_cast >(g4_),
+        static_cast >(g5_),
+        static_cast >(g6_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder6& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+  const Generator4 g4_;
+  const Generator5 g5_;
+  const Generator6 g6_;
+};  // class CartesianProductHolder6
+
+template 
+class CartesianProductHolder7 {
+ public:
+CartesianProductHolder7(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3, const Generator4& g4, const Generator5& g5,
+    const Generator6& g6, const Generator7& g7)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator7(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_),
+        static_cast >(g4_),
+        static_cast >(g5_),
+        static_cast >(g6_),
+        static_cast >(g7_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder7& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+  const Generator4 g4_;
+  const Generator5 g5_;
+  const Generator6 g6_;
+  const Generator7 g7_;
+};  // class CartesianProductHolder7
+
+template 
+class CartesianProductHolder8 {
+ public:
+CartesianProductHolder8(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3, const Generator4& g4, const Generator5& g5,
+    const Generator6& g6, const Generator7& g7, const Generator8& g8)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7),
+          g8_(g8) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator8(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_),
+        static_cast >(g4_),
+        static_cast >(g5_),
+        static_cast >(g6_),
+        static_cast >(g7_),
+        static_cast >(g8_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder8& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+  const Generator4 g4_;
+  const Generator5 g5_;
+  const Generator6 g6_;
+  const Generator7 g7_;
+  const Generator8 g8_;
+};  // class CartesianProductHolder8
+
+template 
+class CartesianProductHolder9 {
+ public:
+CartesianProductHolder9(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3, const Generator4& g4, const Generator5& g5,
+    const Generator6& g6, const Generator7& g7, const Generator8& g8,
+    const Generator9& g9)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
+          g9_(g9) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator9(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_),
+        static_cast >(g4_),
+        static_cast >(g5_),
+        static_cast >(g6_),
+        static_cast >(g7_),
+        static_cast >(g8_),
+        static_cast >(g9_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder9& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+  const Generator4 g4_;
+  const Generator5 g5_;
+  const Generator6 g6_;
+  const Generator7 g7_;
+  const Generator8 g8_;
+  const Generator9 g9_;
+};  // class CartesianProductHolder9
+
+template 
+class CartesianProductHolder10 {
+ public:
+CartesianProductHolder10(const Generator1& g1, const Generator2& g2,
+    const Generator3& g3, const Generator4& g4, const Generator5& g5,
+    const Generator6& g6, const Generator7& g7, const Generator8& g8,
+    const Generator9& g9, const Generator10& g10)
+      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
+          g9_(g9), g10_(g10) {}
+  template 
+  operator ParamGenerator< ::std::tr1::tuple >() const {
+    return ParamGenerator< ::std::tr1::tuple >(
+        new CartesianProductGenerator10(
+        static_cast >(g1_),
+        static_cast >(g2_),
+        static_cast >(g3_),
+        static_cast >(g4_),
+        static_cast >(g5_),
+        static_cast >(g6_),
+        static_cast >(g7_),
+        static_cast >(g8_),
+        static_cast >(g9_),
+        static_cast >(g10_)));
+  }
+
+ private:
+  // No implementation - assignment is unsupported.
+  void operator=(const CartesianProductHolder10& other);
+
+  const Generator1 g1_;
+  const Generator2 g2_;
+  const Generator3 g3_;
+  const Generator4 g4_;
+  const Generator5 g5_;
+  const Generator6 g6_;
+  const Generator7 g7_;
+  const Generator8 g8_;
+  const Generator9 g9_;
+  const Generator10 g10_;
+};  // class CartesianProductHolder10
+
+# endif  // GTEST_HAS_COMBINE
+
+}  // namespace internal
+}  // namespace testing
+
+#endif  //  GTEST_HAS_PARAM_TEST
+
+#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_GENERATED_H_
+
+#if GTEST_HAS_PARAM_TEST
+
+namespace testing {
+
+// Functions producing parameter generators.
+//
+// Google Test uses these generators to produce parameters for value-
+// parameterized tests. When a parameterized test case is instantiated
+// with a particular generator, Google Test creates and runs tests
+// for each element in the sequence produced by the generator.
+//
+// In the following sample, tests from test case FooTest are instantiated
+// each three times with parameter values 3, 5, and 8:
+//
+// class FooTest : public TestWithParam { ... };
+//
+// TEST_P(FooTest, TestThis) {
+// }
+// TEST_P(FooTest, TestThat) {
+// }
+// INSTANTIATE_TEST_CASE_P(TestSequence, FooTest, Values(3, 5, 8));
+//
+
+// Range() returns generators providing sequences of values in a range.
+//
+// Synopsis:
+// Range(start, end)
+//   - returns a generator producing a sequence of values {start, start+1,
+//     start+2, ..., }.
+// Range(start, end, step)
+//   - returns a generator producing a sequence of values {start, start+step,
+//     start+step+step, ..., }.
+// Notes:
+//   * The generated sequences never include end. For example, Range(1, 5)
+//     returns a generator producing a sequence {1, 2, 3, 4}. Range(1, 9, 2)
+//     returns a generator producing {1, 3, 5, 7}.
+//   * start and end must have the same type. That type may be any integral or
+//     floating-point type or a user defined type satisfying these conditions:
+//     * It must be assignable (have operator=() defined).
+//     * It must have operator+() (operator+(int-compatible type) for
+//       two-operand version).
+//     * It must have operator<() defined.
+//     Elements in the resulting sequences will also have that type.
+//   * Condition start < end must be satisfied in order for resulting sequences
+//     to contain any elements.
+//
+template 
+internal::ParamGenerator Range(T start, T end, IncrementT step) {
+  return internal::ParamGenerator(
+      new internal::RangeGenerator(start, end, step));
+}
+
+template 
+internal::ParamGenerator Range(T start, T end) {
+  return Range(start, end, 1);
+}
+
+// ValuesIn() function allows generation of tests with parameters coming from
+// a container.
+//
+// Synopsis:
+// ValuesIn(const T (&array)[N])
+//   - returns a generator producing sequences with elements from
+//     a C-style array.
+// ValuesIn(const Container& container)
+//   - returns a generator producing sequences with elements from
+//     an STL-style container.
+// ValuesIn(Iterator begin, Iterator end)
+//   - returns a generator producing sequences with elements from
+//     a range [begin, end) defined by a pair of STL-style iterators. These
+//     iterators can also be plain C pointers.
+//
+// Please note that ValuesIn copies the values from the containers
+// passed in and keeps them to generate tests in RUN_ALL_TESTS().
+//
+// Examples:
+//
+// This instantiates tests from test case StringTest
+// each with C-string values of "foo", "bar", and "baz":
+//
+// const char* strings[] = {"foo", "bar", "baz"};
+// INSTANTIATE_TEST_CASE_P(StringSequence, SrtingTest, ValuesIn(strings));
+//
+// This instantiates tests from test case StlStringTest
+// each with STL strings with values "a" and "b":
+//
+// ::std::vector< ::std::string> GetParameterStrings() {
+//   ::std::vector< ::std::string> v;
+//   v.push_back("a");
+//   v.push_back("b");
+//   return v;
+// }
+//
+// INSTANTIATE_TEST_CASE_P(CharSequence,
+//                         StlStringTest,
+//                         ValuesIn(GetParameterStrings()));
+//
+//
+// This will also instantiate tests from CharTest
+// each with parameter values 'a' and 'b':
+//
+// ::std::list GetParameterChars() {
+//   ::std::list list;
+//   list.push_back('a');
+//   list.push_back('b');
+//   return list;
+// }
+// ::std::list l = GetParameterChars();
+// INSTANTIATE_TEST_CASE_P(CharSequence2,
+//                         CharTest,
+//                         ValuesIn(l.begin(), l.end()));
+//
+template 
+internal::ParamGenerator<
+  typename ::testing::internal::IteratorTraits::value_type>
+ValuesIn(ForwardIterator begin, ForwardIterator end) {
+  typedef typename ::testing::internal::IteratorTraits
+      ::value_type ParamType;
+  return internal::ParamGenerator(
+      new internal::ValuesInIteratorRangeGenerator(begin, end));
+}
+
+template 
+internal::ParamGenerator ValuesIn(const T (&array)[N]) {
+  return ValuesIn(array, array + N);
+}
+
+template 
+internal::ParamGenerator ValuesIn(
+    const Container& container) {
+  return ValuesIn(container.begin(), container.end());
+}
+
+// Values() allows generating tests from explicitly specified list of
+// parameters.
+//
+// Synopsis:
+// Values(T v1, T v2, ..., T vN)
+//   - returns a generator producing sequences with elements v1, v2, ..., vN.
+//
+// For example, this instantiates tests from test case BarTest each
+// with values "one", "two", and "three":
+//
+// INSTANTIATE_TEST_CASE_P(NumSequence, BarTest, Values("one", "two", "three"));
+//
+// This instantiates tests from test case BazTest each with values 1, 2, 3.5.
+// The exact type of values will depend on the type of parameter in BazTest.
+//
+// INSTANTIATE_TEST_CASE_P(FloatingNumbers, BazTest, Values(1, 2, 3.5));
+//
+// Currently, Values() supports from 1 to 50 parameters.
+//
+template 
+internal::ValueArray1 Values(T1 v1) {
+  return internal::ValueArray1(v1);
+}
+
+template 
+internal::ValueArray2 Values(T1 v1, T2 v2) {
+  return internal::ValueArray2(v1, v2);
+}
+
+template 
+internal::ValueArray3 Values(T1 v1, T2 v2, T3 v3) {
+  return internal::ValueArray3(v1, v2, v3);
+}
+
+template 
+internal::ValueArray4 Values(T1 v1, T2 v2, T3 v3, T4 v4) {
+  return internal::ValueArray4(v1, v2, v3, v4);
+}
+
+template 
+internal::ValueArray5 Values(T1 v1, T2 v2, T3 v3, T4 v4,
+    T5 v5) {
+  return internal::ValueArray5(v1, v2, v3, v4, v5);
+}
+
+template 
+internal::ValueArray6 Values(T1 v1, T2 v2, T3 v3,
+    T4 v4, T5 v5, T6 v6) {
+  return internal::ValueArray6(v1, v2, v3, v4, v5, v6);
+}
+
+template 
+internal::ValueArray7 Values(T1 v1, T2 v2, T3 v3,
+    T4 v4, T5 v5, T6 v6, T7 v7) {
+  return internal::ValueArray7(v1, v2, v3, v4, v5,
+      v6, v7);
+}
+
+template 
+internal::ValueArray8 Values(T1 v1, T2 v2,
+    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8) {
+  return internal::ValueArray8(v1, v2, v3, v4,
+      v5, v6, v7, v8);
+}
+
+template 
+internal::ValueArray9 Values(T1 v1, T2 v2,
+    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9) {
+  return internal::ValueArray9(v1, v2, v3,
+      v4, v5, v6, v7, v8, v9);
+}
+
+template 
+internal::ValueArray10 Values(T1 v1,
+    T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10) {
+  return internal::ValueArray10(v1,
+      v2, v3, v4, v5, v6, v7, v8, v9, v10);
+}
+
+template 
+internal::ValueArray11 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11) {
+  return internal::ValueArray11(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11);
+}
+
+template 
+internal::ValueArray12 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12) {
+  return internal::ValueArray12(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12);
+}
+
+template 
+internal::ValueArray13 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13) {
+  return internal::ValueArray13(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13);
+}
+
+template 
+internal::ValueArray14 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14) {
+  return internal::ValueArray14(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13,
+      v14);
+}
+
+template 
+internal::ValueArray15 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
+    T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15) {
+  return internal::ValueArray15(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12,
+      v13, v14, v15);
+}
+
+template 
+internal::ValueArray16 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
+    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16) {
+  return internal::ValueArray16(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11,
+      v12, v13, v14, v15, v16);
+}
+
+template 
+internal::ValueArray17 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
+    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17) {
+  return internal::ValueArray17(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10,
+      v11, v12, v13, v14, v15, v16, v17);
+}
+
+template 
+internal::ValueArray18 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6,
+    T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17, T18 v18) {
+  return internal::ValueArray18(v1, v2, v3, v4, v5, v6, v7, v8, v9,
+      v10, v11, v12, v13, v14, v15, v16, v17, v18);
+}
+
+template 
+internal::ValueArray19 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5,
+    T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14,
+    T15 v15, T16 v16, T17 v17, T18 v18, T19 v19) {
+  return internal::ValueArray19(v1, v2, v3, v4, v5, v6, v7, v8,
+      v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19);
+}
+
+template 
+internal::ValueArray20 Values(T1 v1, T2 v2, T3 v3, T4 v4,
+    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
+    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20) {
+  return internal::ValueArray20(v1, v2, v3, v4, v5, v6, v7,
+      v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20);
+}
+
+template 
+internal::ValueArray21 Values(T1 v1, T2 v2, T3 v3, T4 v4,
+    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
+    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21) {
+  return internal::ValueArray21(v1, v2, v3, v4, v5, v6,
+      v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21);
+}
+
+template 
+internal::ValueArray22 Values(T1 v1, T2 v2, T3 v3,
+    T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
+    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
+    T21 v21, T22 v22) {
+  return internal::ValueArray22(v1, v2, v3, v4,
+      v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
+      v20, v21, v22);
+}
+
+template 
+internal::ValueArray23 Values(T1 v1, T2 v2,
+    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
+    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
+    T21 v21, T22 v22, T23 v23) {
+  return internal::ValueArray23(v1, v2, v3,
+      v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
+      v20, v21, v22, v23);
+}
+
+template 
+internal::ValueArray24 Values(T1 v1, T2 v2,
+    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
+    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
+    T21 v21, T22 v22, T23 v23, T24 v24) {
+  return internal::ValueArray24(v1, v2,
+      v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18,
+      v19, v20, v21, v22, v23, v24);
+}
+
+template 
+internal::ValueArray25 Values(T1 v1,
+    T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11,
+    T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19,
+    T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25) {
+  return internal::ValueArray25(v1,
+      v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17,
+      v18, v19, v20, v21, v22, v23, v24, v25);
+}
+
+template 
+internal::ValueArray26 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26) {
+  return internal::ValueArray26(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15,
+      v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26);
+}
+
+template 
+internal::ValueArray27 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26, T27 v27) {
+  return internal::ValueArray27(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14,
+      v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27);
+}
+
+template 
+internal::ValueArray28 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26, T27 v27, T28 v28) {
+  return internal::ValueArray28(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13,
+      v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27,
+      v28);
+}
+
+template 
+internal::ValueArray29 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26, T27 v27, T28 v28, T29 v29) {
+  return internal::ValueArray29(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12,
+      v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26,
+      v27, v28, v29);
+}
+
+template 
+internal::ValueArray30 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
+    T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16,
+    T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24,
+    T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30) {
+  return internal::ValueArray30(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11,
+      v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25,
+      v26, v27, v28, v29, v30);
+}
+
+template 
+internal::ValueArray31 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
+    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
+    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31) {
+  return internal::ValueArray31(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10,
+      v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24,
+      v25, v26, v27, v28, v29, v30, v31);
+}
+
+template 
+internal::ValueArray32 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
+    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
+    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
+    T32 v32) {
+  return internal::ValueArray32(v1, v2, v3, v4, v5, v6, v7, v8, v9,
+      v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
+      v24, v25, v26, v27, v28, v29, v30, v31, v32);
+}
+
+template 
+internal::ValueArray33 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6,
+    T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
+    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
+    T32 v32, T33 v33) {
+  return internal::ValueArray33(v1, v2, v3, v4, v5, v6, v7, v8,
+      v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
+      v24, v25, v26, v27, v28, v29, v30, v31, v32, v33);
+}
+
+template 
+internal::ValueArray34 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5,
+    T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14,
+    T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22,
+    T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30,
+    T31 v31, T32 v32, T33 v33, T34 v34) {
+  return internal::ValueArray34(v1, v2, v3, v4, v5, v6, v7,
+      v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22,
+      v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34);
+}
+
+template 
+internal::ValueArray35 Values(T1 v1, T2 v2, T3 v3, T4 v4,
+    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
+    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21,
+    T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29,
+    T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35) {
+  return internal::ValueArray35(v1, v2, v3, v4, v5, v6,
+      v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21,
+      v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35);
+}
+
+template 
+internal::ValueArray36 Values(T1 v1, T2 v2, T3 v3, T4 v4,
+    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
+    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21,
+    T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29,
+    T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36) {
+  return internal::ValueArray36(v1, v2, v3, v4,
+      v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
+      v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33,
+      v34, v35, v36);
+}
+
+template 
+internal::ValueArray37 Values(T1 v1, T2 v2, T3 v3,
+    T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
+    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
+    T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28,
+    T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36,
+    T37 v37) {
+  return internal::ValueArray37(v1, v2, v3,
+      v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
+      v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33,
+      v34, v35, v36, v37);
+}
+
+template 
+internal::ValueArray38 Values(T1 v1, T2 v2,
+    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
+    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
+    T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28,
+    T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36,
+    T37 v37, T38 v38) {
+  return internal::ValueArray38(v1, v2,
+      v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18,
+      v19, v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32,
+      v33, v34, v35, v36, v37, v38);
+}
+
+template 
+internal::ValueArray39 Values(T1 v1, T2 v2,
+    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
+    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
+    T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28,
+    T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36,
+    T37 v37, T38 v38, T39 v39) {
+  return internal::ValueArray39(v1,
+      v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17,
+      v18, v19, v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31,
+      v32, v33, v34, v35, v36, v37, v38, v39);
+}
+
+template 
+internal::ValueArray40 Values(T1 v1,
+    T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11,
+    T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19,
+    T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27,
+    T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35,
+    T36 v36, T37 v37, T38 v38, T39 v39, T40 v40) {
+  return internal::ValueArray40(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15,
+      v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27, v28, v29,
+      v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40);
+}
+
+template 
+internal::ValueArray41 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41) {
+  return internal::ValueArray41(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14,
+      v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27, v28,
+      v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40, v41);
+}
+
+template 
+internal::ValueArray42 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+    T42 v42) {
+  return internal::ValueArray42(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13,
+      v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27,
+      v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40, v41,
+      v42);
+}
+
+template 
+internal::ValueArray43 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+    T42 v42, T43 v43) {
+  return internal::ValueArray43(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12,
+      v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26,
+      v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40,
+      v41, v42, v43);
+}
+
+template 
+internal::ValueArray44 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
+    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
+    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
+    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
+    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
+    T42 v42, T43 v43, T44 v44) {
+  return internal::ValueArray44(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11,
+      v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25,
+      v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39,
+      v40, v41, v42, v43, v44);
+}
+
+template 
+internal::ValueArray45 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
+    T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16,
+    T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24,
+    T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32,
+    T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40,
+    T41 v41, T42 v42, T43 v43, T44 v44, T45 v45) {
+  return internal::ValueArray45(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10,
+      v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24,
+      v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38,
+      v39, v40, v41, v42, v43, v44, v45);
+}
+
+template 
+internal::ValueArray46 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
+    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
+    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
+    T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39,
+    T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46) {
+  return internal::ValueArray46(v1, v2, v3, v4, v5, v6, v7, v8, v9,
+      v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
+      v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37,
+      v38, v39, v40, v41, v42, v43, v44, v45, v46);
+}
+
+template 
+internal::ValueArray47 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
+    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
+    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
+    T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39,
+    T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47) {
+  return internal::ValueArray47(v1, v2, v3, v4, v5, v6, v7, v8,
+      v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
+      v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37,
+      v38, v39, v40, v41, v42, v43, v44, v45, v46, v47);
+}
+
+template 
+internal::ValueArray48 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6,
+    T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
+    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
+    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
+    T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39,
+    T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47,
+    T48 v48) {
+  return internal::ValueArray48(v1, v2, v3, v4, v5, v6, v7,
+      v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22,
+      v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36,
+      v37, v38, v39, v40, v41, v42, v43, v44, v45, v46, v47, v48);
+}
+
+template 
+internal::ValueArray49 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5,
+    T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14,
+    T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22,
+    T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30,
+    T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38,
+    T39 v39, T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46,
+    T47 v47, T48 v48, T49 v49) {
+  return internal::ValueArray49(v1, v2, v3, v4, v5, v6,
+      v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21,
+      v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35,
+      v36, v37, v38, v39, v40, v41, v42, v43, v44, v45, v46, v47, v48, v49);
+}
+
+template 
+internal::ValueArray50 Values(T1 v1, T2 v2, T3 v3, T4 v4,
+    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
+    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21,
+    T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29,
+    T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37,
+    T38 v38, T39 v39, T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45,
+    T46 v46, T47 v47, T48 v48, T49 v49, T50 v50) {
+  return internal::ValueArray50(v1, v2, v3, v4,
+      v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
+      v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33,
+      v34, v35, v36, v37, v38, v39, v40, v41, v42, v43, v44, v45, v46, v47,
+      v48, v49, v50);
+}
+
+// Bool() allows generating tests with parameters in a set of (false, true).
+//
+// Synopsis:
+// Bool()
+//   - returns a generator producing sequences with elements {false, true}.
+//
+// It is useful when testing code that depends on Boolean flags. Combinations
+// of multiple flags can be tested when several Bool()'s are combined using
+// Combine() function.
+//
+// In the following example all tests in the test case FlagDependentTest
+// will be instantiated twice with parameters false and true.
+//
+// class FlagDependentTest : public testing::TestWithParam {
+//   virtual void SetUp() {
+//     external_flag = GetParam();
+//   }
+// }
+// INSTANTIATE_TEST_CASE_P(BoolSequence, FlagDependentTest, Bool());
+//
+inline internal::ParamGenerator Bool() {
+  return Values(false, true);
+}
+
+# if GTEST_HAS_COMBINE
+// Combine() allows the user to combine two or more sequences to produce
+// values of a Cartesian product of those sequences' elements.
+//
+// Synopsis:
+// Combine(gen1, gen2, ..., genN)
+//   - returns a generator producing sequences with elements coming from
+//     the Cartesian product of elements from the sequences generated by
+//     gen1, gen2, ..., genN. The sequence elements will have a type of
+//     tuple where T1, T2, ..., TN are the types
+//     of elements from sequences produces by gen1, gen2, ..., genN.
+//
+// Combine can have up to 10 arguments. This number is currently limited
+// by the maximum number of elements in the tuple implementation used by Google
+// Test.
+//
+// Example:
+//
+// This will instantiate tests in test case AnimalTest each one with
+// the parameter values tuple("cat", BLACK), tuple("cat", WHITE),
+// tuple("dog", BLACK), and tuple("dog", WHITE):
+//
+// enum Color { BLACK, GRAY, WHITE };
+// class AnimalTest
+//     : public testing::TestWithParam > {...};
+//
+// TEST_P(AnimalTest, AnimalLooksNice) {...}
+//
+// INSTANTIATE_TEST_CASE_P(AnimalVariations, AnimalTest,
+//                         Combine(Values("cat", "dog"),
+//                                 Values(BLACK, WHITE)));
+//
+// This will instantiate tests in FlagDependentTest with all variations of two
+// Boolean flags:
+//
+// class FlagDependentTest
+//     : public testing::TestWithParam > {
+//   virtual void SetUp() {
+//     // Assigns external_flag_1 and external_flag_2 values from the tuple.
+//     tie(external_flag_1, external_flag_2) = GetParam();
+//   }
+// };
+//
+// TEST_P(FlagDependentTest, TestFeature1) {
+//   // Test your code using external_flag_1 and external_flag_2 here.
+// }
+// INSTANTIATE_TEST_CASE_P(TwoBoolSequence, FlagDependentTest,
+//                         Combine(Bool(), Bool()));
+//
+template 
+internal::CartesianProductHolder2 Combine(
+    const Generator1& g1, const Generator2& g2) {
+  return internal::CartesianProductHolder2(
+      g1, g2);
+}
+
+template 
+internal::CartesianProductHolder3 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3) {
+  return internal::CartesianProductHolder3(
+      g1, g2, g3);
+}
+
+template 
+internal::CartesianProductHolder4 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3,
+        const Generator4& g4) {
+  return internal::CartesianProductHolder4(
+      g1, g2, g3, g4);
+}
+
+template 
+internal::CartesianProductHolder5 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3,
+        const Generator4& g4, const Generator5& g5) {
+  return internal::CartesianProductHolder5(
+      g1, g2, g3, g4, g5);
+}
+
+template 
+internal::CartesianProductHolder6 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3,
+        const Generator4& g4, const Generator5& g5, const Generator6& g6) {
+  return internal::CartesianProductHolder6(
+      g1, g2, g3, g4, g5, g6);
+}
+
+template 
+internal::CartesianProductHolder7 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3,
+        const Generator4& g4, const Generator5& g5, const Generator6& g6,
+        const Generator7& g7) {
+  return internal::CartesianProductHolder7(
+      g1, g2, g3, g4, g5, g6, g7);
+}
+
+template 
+internal::CartesianProductHolder8 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3,
+        const Generator4& g4, const Generator5& g5, const Generator6& g6,
+        const Generator7& g7, const Generator8& g8) {
+  return internal::CartesianProductHolder8(
+      g1, g2, g3, g4, g5, g6, g7, g8);
+}
+
+template 
+internal::CartesianProductHolder9 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3,
+        const Generator4& g4, const Generator5& g5, const Generator6& g6,
+        const Generator7& g7, const Generator8& g8, const Generator9& g9) {
+  return internal::CartesianProductHolder9(
+      g1, g2, g3, g4, g5, g6, g7, g8, g9);
+}
+
+template 
+internal::CartesianProductHolder10 Combine(
+    const Generator1& g1, const Generator2& g2, const Generator3& g3,
+        const Generator4& g4, const Generator5& g5, const Generator6& g6,
+        const Generator7& g7, const Generator8& g8, const Generator9& g9,
+        const Generator10& g10) {
+  return internal::CartesianProductHolder10(
+      g1, g2, g3, g4, g5, g6, g7, g8, g9, g10);
+}
+# endif  // GTEST_HAS_COMBINE
+
+
+
+# define TEST_P(test_case_name, test_name) \
+  class GTEST_TEST_CLASS_NAME_(test_case_name, test_name) \
+      : public test_case_name { \
+   public: \
+    GTEST_TEST_CLASS_NAME_(test_case_name, test_name)() {} \
+    virtual void TestBody(); \
+   private: \
+    static int AddToRegistry() { \
+      ::testing::UnitTest::GetInstance()->parameterized_test_registry(). \
+          GetTestCasePatternHolder(\
+              #test_case_name, __FILE__, __LINE__)->AddTestPattern(\
+                  #test_case_name, \
+                  #test_name, \
+                  new ::testing::internal::TestMetaFactory< \
+                      GTEST_TEST_CLASS_NAME_(test_case_name, test_name)>()); \
+      return 0; \
+    } \
+    static int gtest_registering_dummy_; \
+    GTEST_DISALLOW_COPY_AND_ASSIGN_(\
+        GTEST_TEST_CLASS_NAME_(test_case_name, test_name)); \
+  }; \
+  int GTEST_TEST_CLASS_NAME_(test_case_name, \
+                             test_name)::gtest_registering_dummy_ = \
+      GTEST_TEST_CLASS_NAME_(test_case_name, test_name)::AddToRegistry(); \
+  void GTEST_TEST_CLASS_NAME_(test_case_name, test_name)::TestBody()
+
+# define INSTANTIATE_TEST_CASE_P(prefix, test_case_name, generator) \
+  ::testing::internal::ParamGenerator \
+      gtest_##prefix##test_case_name##_EvalGenerator_() { return generator; } \
+  int gtest_##prefix##test_case_name##_dummy_ = \
+      ::testing::UnitTest::GetInstance()->parameterized_test_registry(). \
+          GetTestCasePatternHolder(\
+              #test_case_name, __FILE__, __LINE__)->AddTestCaseInstantiation(\
+                  #prefix, \
+                  >est_##prefix##test_case_name##_EvalGenerator_, \
+                  __FILE__, __LINE__)
+
+}  // namespace testing
+
+#endif  // GTEST_HAS_PARAM_TEST
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_PARAM_TEST_H_
+// Copyright 2006, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+//
+// Google C++ Testing Framework definitions useful in production code.
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_PROD_H_
+#define GTEST_INCLUDE_GTEST_GTEST_PROD_H_
+
+// When you need to test the private or protected members of a class,
+// use the FRIEND_TEST macro to declare your tests as friends of the
+// class.  For example:
+//
+// class MyClass {
+//  private:
+//   void MyMethod();
+//   FRIEND_TEST(MyClassTest, MyMethod);
+// };
+//
+// class MyClassTest : public testing::Test {
+//   // ...
+// };
+//
+// TEST_F(MyClassTest, MyMethod) {
+//   // Can call MyClass::MyMethod() here.
+// }
+
+#define FRIEND_TEST(test_case_name, test_name)\
+friend class test_case_name##_##test_name##_Test
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_PROD_H_
+// Copyright 2008, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: mheule@google.com (Markus Heule)
+//
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_TEST_PART_H_
+#define GTEST_INCLUDE_GTEST_GTEST_TEST_PART_H_
+
+#include 
+#include 
+
+namespace testing {
+
+// A copyable object representing the result of a test part (i.e. an
+// assertion or an explicit FAIL(), ADD_FAILURE(), or SUCCESS()).
+//
+// Don't inherit from TestPartResult as its destructor is not virtual.
+class GTEST_API_ TestPartResult {
+ public:
+  // The possible outcomes of a test part (i.e. an assertion or an
+  // explicit SUCCEED(), FAIL(), or ADD_FAILURE()).
+  enum Type {
+    kSuccess,          // Succeeded.
+    kNonFatalFailure,  // Failed but the test can continue.
+    kFatalFailure      // Failed and the test should be terminated.
+  };
+
+  // C'tor.  TestPartResult does NOT have a default constructor.
+  // Always use this constructor (with parameters) to create a
+  // TestPartResult object.
+  TestPartResult(Type a_type,
+                 const char* a_file_name,
+                 int a_line_number,
+                 const char* a_message)
+      : type_(a_type),
+        file_name_(a_file_name == NULL ? "" : a_file_name),
+        line_number_(a_line_number),
+        summary_(ExtractSummary(a_message)),
+        message_(a_message) {
+  }
+
+  // Gets the outcome of the test part.
+  Type type() const { return type_; }
+
+  // Gets the name of the source file where the test part took place, or
+  // NULL if it's unknown.
+  const char* file_name() const {
+    return file_name_.empty() ? NULL : file_name_.c_str();
+  }
+
+  // Gets the line in the source file where the test part took place,
+  // or -1 if it's unknown.
+  int line_number() const { return line_number_; }
+
+  // Gets the summary of the failure message.
+  const char* summary() const { return summary_.c_str(); }
+
+  // Gets the message associated with the test part.
+  const char* message() const { return message_.c_str(); }
+
+  // Returns true iff the test part passed.
+  bool passed() const { return type_ == kSuccess; }
+
+  // Returns true iff the test part failed.
+  bool failed() const { return type_ != kSuccess; }
+
+  // Returns true iff the test part non-fatally failed.
+  bool nonfatally_failed() const { return type_ == kNonFatalFailure; }
+
+  // Returns true iff the test part fatally failed.
+  bool fatally_failed() const { return type_ == kFatalFailure; }
+
+ private:
+  Type type_;
+
+  // Gets the summary of the failure message by omitting the stack
+  // trace in it.
+  static std::string ExtractSummary(const char* message);
+
+  // The name of the source file where the test part took place, or
+  // "" if the source file is unknown.
+  std::string file_name_;
+  // The line in the source file where the test part took place, or -1
+  // if the line number is unknown.
+  int line_number_;
+  std::string summary_;  // The test failure summary.
+  std::string message_;  // The test failure message.
+};
+
+// Prints a TestPartResult object.
+std::ostream& operator<<(std::ostream& os, const TestPartResult& result);
+
+// An array of TestPartResult objects.
+//
+// Don't inherit from TestPartResultArray as its destructor is not
+// virtual.
+class GTEST_API_ TestPartResultArray {
+ public:
+  TestPartResultArray() {}
+
+  // Appends the given TestPartResult to the array.
+  void Append(const TestPartResult& result);
+
+  // Returns the TestPartResult at the given index (0-based).
+  const TestPartResult& GetTestPartResult(int index) const;
+
+  // Returns the number of TestPartResult objects in the array.
+  int size() const;
+
+ private:
+  std::vector array_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestPartResultArray);
+};
+
+// This interface knows how to report a test part result.
+class TestPartResultReporterInterface {
+ public:
+  virtual ~TestPartResultReporterInterface() {}
+
+  virtual void ReportTestPartResult(const TestPartResult& result) = 0;
+};
+
+namespace internal {
+
+// This helper class is used by {ASSERT|EXPECT}_NO_FATAL_FAILURE to check if a
+// statement generates new fatal failures. To do so it registers itself as the
+// current test part result reporter. Besides checking if fatal failures were
+// reported, it only delegates the reporting to the former result reporter.
+// The original result reporter is restored in the destructor.
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+class GTEST_API_ HasNewFatalFailureHelper
+    : public TestPartResultReporterInterface {
+ public:
+  HasNewFatalFailureHelper();
+  virtual ~HasNewFatalFailureHelper();
+  virtual void ReportTestPartResult(const TestPartResult& result);
+  bool has_new_fatal_failure() const { return has_new_fatal_failure_; }
+ private:
+  bool has_new_fatal_failure_;
+  TestPartResultReporterInterface* original_reporter_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(HasNewFatalFailureHelper);
+};
+
+}  // namespace internal
+
+}  // namespace testing
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_TEST_PART_H_
+// Copyright 2008 Google Inc.
+// All Rights Reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Author: wan@google.com (Zhanyong Wan)
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_TYPED_TEST_H_
+#define GTEST_INCLUDE_GTEST_GTEST_TYPED_TEST_H_
+
+// This header implements typed tests and type-parameterized tests.
+
+// Typed (aka type-driven) tests repeat the same test for types in a
+// list.  You must know which types you want to test with when writing
+// typed tests. Here's how you do it:
+
+#if 0
+
+// First, define a fixture class template.  It should be parameterized
+// by a type.  Remember to derive it from testing::Test.
+template 
+class FooTest : public testing::Test {
+ public:
+  ...
+  typedef std::list List;
+  static T shared_;
+  T value_;
+};
+
+// Next, associate a list of types with the test case, which will be
+// repeated for each type in the list.  The typedef is necessary for
+// the macro to parse correctly.
+typedef testing::Types MyTypes;
+TYPED_TEST_CASE(FooTest, MyTypes);
+
+// If the type list contains only one type, you can write that type
+// directly without Types<...>:
+//   TYPED_TEST_CASE(FooTest, int);
+
+// Then, use TYPED_TEST() instead of TEST_F() to define as many typed
+// tests for this test case as you want.
+TYPED_TEST(FooTest, DoesBlah) {
+  // Inside a test, refer to TypeParam to get the type parameter.
+  // Since we are inside a derived class template, C++ requires use to
+  // visit the members of FooTest via 'this'.
+  TypeParam n = this->value_;
+
+  // To visit static members of the fixture, add the TestFixture::
+  // prefix.
+  n += TestFixture::shared_;
+
+  // To refer to typedefs in the fixture, add the "typename
+  // TestFixture::" prefix.
+  typename TestFixture::List values;
+  values.push_back(n);
+  ...
+}
+
+TYPED_TEST(FooTest, HasPropertyA) { ... }
+
+#endif  // 0
+
+// Type-parameterized tests are abstract test patterns parameterized
+// by a type.  Compared with typed tests, type-parameterized tests
+// allow you to define the test pattern without knowing what the type
+// parameters are.  The defined pattern can be instantiated with
+// different types any number of times, in any number of translation
+// units.
+//
+// If you are designing an interface or concept, you can define a
+// suite of type-parameterized tests to verify properties that any
+// valid implementation of the interface/concept should have.  Then,
+// each implementation can easily instantiate the test suite to verify
+// that it conforms to the requirements, without having to write
+// similar tests repeatedly.  Here's an example:
+
+#if 0
+
+// First, define a fixture class template.  It should be parameterized
+// by a type.  Remember to derive it from testing::Test.
+template 
+class FooTest : public testing::Test {
+  ...
+};
+
+// Next, declare that you will define a type-parameterized test case
+// (the _P suffix is for "parameterized" or "pattern", whichever you
+// prefer):
+TYPED_TEST_CASE_P(FooTest);
+
+// Then, use TYPED_TEST_P() to define as many type-parameterized tests
+// for this type-parameterized test case as you want.
+TYPED_TEST_P(FooTest, DoesBlah) {
+  // Inside a test, refer to TypeParam to get the type parameter.
+  TypeParam n = 0;
+  ...
+}
+
+TYPED_TEST_P(FooTest, HasPropertyA) { ... }
+
+// Now the tricky part: you need to register all test patterns before
+// you can instantiate them.  The first argument of the macro is the
+// test case name; the rest are the names of the tests in this test
+// case.
+REGISTER_TYPED_TEST_CASE_P(FooTest,
+                           DoesBlah, HasPropertyA);
+
+// Finally, you are free to instantiate the pattern with the types you
+// want.  If you put the above code in a header file, you can #include
+// it in multiple C++ source files and instantiate it multiple times.
+//
+// To distinguish different instances of the pattern, the first
+// argument to the INSTANTIATE_* macro is a prefix that will be added
+// to the actual test case name.  Remember to pick unique prefixes for
+// different instances.
+typedef testing::Types MyTypes;
+INSTANTIATE_TYPED_TEST_CASE_P(My, FooTest, MyTypes);
+
+// If the type list contains only one type, you can write that type
+// directly without Types<...>:
+//   INSTANTIATE_TYPED_TEST_CASE_P(My, FooTest, int);
+
+#endif  // 0
+
+
+// Implements typed tests.
+
+#if GTEST_HAS_TYPED_TEST
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Expands to the name of the typedef for the type parameters of the
+// given test case.
+# define GTEST_TYPE_PARAMS_(TestCaseName) gtest_type_params_##TestCaseName##_
+
+// The 'Types' template argument below must have spaces around it
+// since some compilers may choke on '>>' when passing a template
+// instance (e.g. Types)
+# define TYPED_TEST_CASE(CaseName, Types) \
+  typedef ::testing::internal::TypeList< Types >::type \
+      GTEST_TYPE_PARAMS_(CaseName)
+
+# define TYPED_TEST(CaseName, TestName) \
+  template  \
+  class GTEST_TEST_CLASS_NAME_(CaseName, TestName) \
+      : public CaseName { \
+   private: \
+    typedef CaseName TestFixture; \
+    typedef gtest_TypeParam_ TypeParam; \
+    virtual void TestBody(); \
+  }; \
+  bool gtest_##CaseName##_##TestName##_registered_ GTEST_ATTRIBUTE_UNUSED_ = \
+      ::testing::internal::TypeParameterizedTest< \
+          CaseName, \
+          ::testing::internal::TemplateSel< \
+              GTEST_TEST_CLASS_NAME_(CaseName, TestName)>, \
+          GTEST_TYPE_PARAMS_(CaseName)>::Register(\
+              "", #CaseName, #TestName, 0); \
+  template  \
+  void GTEST_TEST_CLASS_NAME_(CaseName, TestName)::TestBody()
+
+#endif  // GTEST_HAS_TYPED_TEST
+
+// Implements type-parameterized tests.
+
+#if GTEST_HAS_TYPED_TEST_P
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Expands to the namespace name that the type-parameterized tests for
+// the given type-parameterized test case are defined in.  The exact
+// name of the namespace is subject to change without notice.
+# define GTEST_CASE_NAMESPACE_(TestCaseName) \
+  gtest_case_##TestCaseName##_
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+//
+// Expands to the name of the variable used to remember the names of
+// the defined tests in the given test case.
+# define GTEST_TYPED_TEST_CASE_P_STATE_(TestCaseName) \
+  gtest_typed_test_case_p_state_##TestCaseName##_
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE DIRECTLY.
+//
+// Expands to the name of the variable used to remember the names of
+// the registered tests in the given test case.
+# define GTEST_REGISTERED_TEST_NAMES_(TestCaseName) \
+  gtest_registered_test_names_##TestCaseName##_
+
+// The variables defined in the type-parameterized test macros are
+// static as typically these macros are used in a .h file that can be
+// #included in multiple translation units linked together.
+# define TYPED_TEST_CASE_P(CaseName) \
+  static ::testing::internal::TypedTestCasePState \
+      GTEST_TYPED_TEST_CASE_P_STATE_(CaseName)
+
+# define TYPED_TEST_P(CaseName, TestName) \
+  namespace GTEST_CASE_NAMESPACE_(CaseName) { \
+  template  \
+  class TestName : public CaseName { \
+   private: \
+    typedef CaseName TestFixture; \
+    typedef gtest_TypeParam_ TypeParam; \
+    virtual void TestBody(); \
+  }; \
+  static bool gtest_##TestName##_defined_ GTEST_ATTRIBUTE_UNUSED_ = \
+      GTEST_TYPED_TEST_CASE_P_STATE_(CaseName).AddTestName(\
+          __FILE__, __LINE__, #CaseName, #TestName); \
+  } \
+  template  \
+  void GTEST_CASE_NAMESPACE_(CaseName)::TestName::TestBody()
+
+# define REGISTER_TYPED_TEST_CASE_P(CaseName, ...) \
+  namespace GTEST_CASE_NAMESPACE_(CaseName) { \
+  typedef ::testing::internal::Templates<__VA_ARGS__>::type gtest_AllTests_; \
+  } \
+  static const char* const GTEST_REGISTERED_TEST_NAMES_(CaseName) = \
+      GTEST_TYPED_TEST_CASE_P_STATE_(CaseName).VerifyRegisteredTestNames(\
+          __FILE__, __LINE__, #__VA_ARGS__)
+
+// The 'Types' template argument below must have spaces around it
+// since some compilers may choke on '>>' when passing a template
+// instance (e.g. Types)
+# define INSTANTIATE_TYPED_TEST_CASE_P(Prefix, CaseName, Types) \
+  bool gtest_##Prefix##_##CaseName GTEST_ATTRIBUTE_UNUSED_ = \
+      ::testing::internal::TypeParameterizedTestCase::type>::Register(\
+              #Prefix, #CaseName, GTEST_REGISTERED_TEST_NAMES_(CaseName))
+
+#endif  // GTEST_HAS_TYPED_TEST_P
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_TYPED_TEST_H_
+
+// Depending on the platform, different string classes are available.
+// On Linux, in addition to ::std::string, Google also makes use of
+// class ::string, which has the same interface as ::std::string, but
+// has a different implementation.
+//
+// The user can define GTEST_HAS_GLOBAL_STRING to 1 to indicate that
+// ::string is available AND is a distinct type to ::std::string, or
+// define it to 0 to indicate otherwise.
+//
+// If the user's ::std::string and ::string are the same class due to
+// aliasing, he should define GTEST_HAS_GLOBAL_STRING to 0.
+//
+// If the user doesn't define GTEST_HAS_GLOBAL_STRING, it is defined
+// heuristically.
+
+namespace testing {
+
+// Declares the flags.
+
+// This flag temporary enables the disabled tests.
+GTEST_DECLARE_bool_(also_run_disabled_tests);
+
+// This flag brings the debugger on an assertion failure.
+GTEST_DECLARE_bool_(break_on_failure);
+
+// This flag controls whether Google Test catches all test-thrown exceptions
+// and logs them as failures.
+GTEST_DECLARE_bool_(catch_exceptions);
+
+// This flag enables using colors in terminal output. Available values are
+// "yes" to enable colors, "no" (disable colors), or "auto" (the default)
+// to let Google Test decide.
+GTEST_DECLARE_string_(color);
+
+// This flag sets up the filter to select by name using a glob pattern
+// the tests to run. If the filter is not given all tests are executed.
+GTEST_DECLARE_string_(filter);
+
+// This flag causes the Google Test to list tests. None of the tests listed
+// are actually run if the flag is provided.
+GTEST_DECLARE_bool_(list_tests);
+
+// This flag controls whether Google Test emits a detailed XML report to a file
+// in addition to its normal textual output.
+GTEST_DECLARE_string_(output);
+
+// This flags control whether Google Test prints the elapsed time for each
+// test.
+GTEST_DECLARE_bool_(print_time);
+
+// This flag specifies the random number seed.
+GTEST_DECLARE_int32_(random_seed);
+
+// This flag sets how many times the tests are repeated. The default value
+// is 1. If the value is -1 the tests are repeating forever.
+GTEST_DECLARE_int32_(repeat);
+
+// This flag controls whether Google Test includes Google Test internal
+// stack frames in failure stack traces.
+GTEST_DECLARE_bool_(show_internal_stack_frames);
+
+// When this flag is specified, tests' order is randomized on every iteration.
+GTEST_DECLARE_bool_(shuffle);
+
+// This flag specifies the maximum number of stack frames to be
+// printed in a failure message.
+GTEST_DECLARE_int32_(stack_trace_depth);
+
+// When this flag is specified, a failed assertion will throw an
+// exception if exceptions are enabled, or exit the program with a
+// non-zero code otherwise.
+GTEST_DECLARE_bool_(throw_on_failure);
+
+// When this flag is set with a "host:port" string, on supported
+// platforms test results are streamed to the specified port on
+// the specified host machine.
+GTEST_DECLARE_string_(stream_result_to);
+
+// The upper limit for valid stack trace depths.
+const int kMaxStackTraceDepth = 100;
+
+namespace internal {
+
+class AssertHelper;
+class DefaultGlobalTestPartResultReporter;
+class ExecDeathTest;
+class NoExecDeathTest;
+class FinalSuccessChecker;
+class GTestFlagSaver;
+class StreamingListenerTest;
+class TestResultAccessor;
+class TestEventListenersAccessor;
+class TestEventRepeater;
+class UnitTestRecordPropertyTestHelper;
+class WindowsDeathTest;
+class UnitTestImpl* GetUnitTestImpl();
+void ReportFailureInUnknownLocation(TestPartResult::Type result_type,
+                                    const std::string& message);
+
+}  // namespace internal
+
+// The friend relationship of some of these classes is cyclic.
+// If we don't forward declare them the compiler might confuse the classes
+// in friendship clauses with same named classes on the scope.
+class Test;
+class TestCase;
+class TestInfo;
+class UnitTest;
+
+// A class for indicating whether an assertion was successful.  When
+// the assertion wasn't successful, the AssertionResult object
+// remembers a non-empty message that describes how it failed.
+//
+// To create an instance of this class, use one of the factory functions
+// (AssertionSuccess() and AssertionFailure()).
+//
+// This class is useful for two purposes:
+//   1. Defining predicate functions to be used with Boolean test assertions
+//      EXPECT_TRUE/EXPECT_FALSE and their ASSERT_ counterparts
+//   2. Defining predicate-format functions to be
+//      used with predicate assertions (ASSERT_PRED_FORMAT*, etc).
+//
+// For example, if you define IsEven predicate:
+//
+//   testing::AssertionResult IsEven(int n) {
+//     if ((n % 2) == 0)
+//       return testing::AssertionSuccess();
+//     else
+//       return testing::AssertionFailure() << n << " is odd";
+//   }
+//
+// Then the failed expectation EXPECT_TRUE(IsEven(Fib(5)))
+// will print the message
+//
+//   Value of: IsEven(Fib(5))
+//     Actual: false (5 is odd)
+//   Expected: true
+//
+// instead of a more opaque
+//
+//   Value of: IsEven(Fib(5))
+//     Actual: false
+//   Expected: true
+//
+// in case IsEven is a simple Boolean predicate.
+//
+// If you expect your predicate to be reused and want to support informative
+// messages in EXPECT_FALSE and ASSERT_FALSE (negative assertions show up
+// about half as often as positive ones in our tests), supply messages for
+// both success and failure cases:
+//
+//   testing::AssertionResult IsEven(int n) {
+//     if ((n % 2) == 0)
+//       return testing::AssertionSuccess() << n << " is even";
+//     else
+//       return testing::AssertionFailure() << n << " is odd";
+//   }
+//
+// Then a statement EXPECT_FALSE(IsEven(Fib(6))) will print
+//
+//   Value of: IsEven(Fib(6))
+//     Actual: true (8 is even)
+//   Expected: false
+//
+// NB: Predicates that support negative Boolean assertions have reduced
+// performance in positive ones so be careful not to use them in tests
+// that have lots (tens of thousands) of positive Boolean assertions.
+//
+// To use this class with EXPECT_PRED_FORMAT assertions such as:
+//
+//   // Verifies that Foo() returns an even number.
+//   EXPECT_PRED_FORMAT1(IsEven, Foo());
+//
+// you need to define:
+//
+//   testing::AssertionResult IsEven(const char* expr, int n) {
+//     if ((n % 2) == 0)
+//       return testing::AssertionSuccess();
+//     else
+//       return testing::AssertionFailure()
+//         << "Expected: " << expr << " is even\n  Actual: it's " << n;
+//   }
+//
+// If Foo() returns 5, you will see the following message:
+//
+//   Expected: Foo() is even
+//     Actual: it's 5
+//
+class GTEST_API_ AssertionResult {
+ public:
+  // Copy constructor.
+  // Used in EXPECT_TRUE/FALSE(assertion_result).
+  AssertionResult(const AssertionResult& other);
+  // Used in the EXPECT_TRUE/FALSE(bool_expression).
+  explicit AssertionResult(bool success) : success_(success) {}
+
+  // Returns true iff the assertion succeeded.
+  operator bool() const { return success_; }  // NOLINT
+
+  // Returns the assertion's negation. Used with EXPECT/ASSERT_FALSE.
+  AssertionResult operator!() const;
+
+  // Returns the text streamed into this AssertionResult. Test assertions
+  // use it when they fail (i.e., the predicate's outcome doesn't match the
+  // assertion's expectation). When nothing has been streamed into the
+  // object, returns an empty string.
+  const char* message() const {
+    return message_.get() != NULL ?  message_->c_str() : "";
+  }
+  // TODO(vladl@google.com): Remove this after making sure no clients use it.
+  // Deprecated; please use message() instead.
+  const char* failure_message() const { return message(); }
+
+  // Streams a custom failure message into this object.
+  template  AssertionResult& operator<<(const T& value) {
+    AppendMessage(Message() << value);
+    return *this;
+  }
+
+  // Allows streaming basic output manipulators such as endl or flush into
+  // this object.
+  AssertionResult& operator<<(
+      ::std::ostream& (*basic_manipulator)(::std::ostream& stream)) {
+    AppendMessage(Message() << basic_manipulator);
+    return *this;
+  }
+
+ private:
+  // Appends the contents of message to message_.
+  void AppendMessage(const Message& a_message) {
+    if (message_.get() == NULL)
+      message_.reset(new ::std::string);
+    message_->append(a_message.GetString().c_str());
+  }
+
+  // Stores result of the assertion predicate.
+  bool success_;
+  // Stores the message describing the condition in case the expectation
+  // construct is not satisfied with the predicate's outcome.
+  // Referenced via a pointer to avoid taking too much stack frame space
+  // with test assertions.
+  internal::scoped_ptr< ::std::string> message_;
+
+  GTEST_DISALLOW_ASSIGN_(AssertionResult);
+};
+
+// Makes a successful assertion result.
+GTEST_API_ AssertionResult AssertionSuccess();
+
+// Makes a failed assertion result.
+GTEST_API_ AssertionResult AssertionFailure();
+
+// Makes a failed assertion result with the given failure message.
+// Deprecated; use AssertionFailure() << msg.
+GTEST_API_ AssertionResult AssertionFailure(const Message& msg);
+
+// The abstract class that all tests inherit from.
+//
+// In Google Test, a unit test program contains one or many TestCases, and
+// each TestCase contains one or many Tests.
+//
+// When you define a test using the TEST macro, you don't need to
+// explicitly derive from Test - the TEST macro automatically does
+// this for you.
+//
+// The only time you derive from Test is when defining a test fixture
+// to be used a TEST_F.  For example:
+//
+//   class FooTest : public testing::Test {
+//    protected:
+//     virtual void SetUp() { ... }
+//     virtual void TearDown() { ... }
+//     ...
+//   };
+//
+//   TEST_F(FooTest, Bar) { ... }
+//   TEST_F(FooTest, Baz) { ... }
+//
+// Test is not copyable.
+class GTEST_API_ Test {
+ public:
+  friend class TestInfo;
+
+  // Defines types for pointers to functions that set up and tear down
+  // a test case.
+  typedef internal::SetUpTestCaseFunc SetUpTestCaseFunc;
+  typedef internal::TearDownTestCaseFunc TearDownTestCaseFunc;
+
+  // The d'tor is virtual as we intend to inherit from Test.
+  virtual ~Test();
+
+  // Sets up the stuff shared by all tests in this test case.
+  //
+  // Google Test will call Foo::SetUpTestCase() before running the first
+  // test in test case Foo.  Hence a sub-class can define its own
+  // SetUpTestCase() method to shadow the one defined in the super
+  // class.
+  static void SetUpTestCase() {}
+
+  // Tears down the stuff shared by all tests in this test case.
+  //
+  // Google Test will call Foo::TearDownTestCase() after running the last
+  // test in test case Foo.  Hence a sub-class can define its own
+  // TearDownTestCase() method to shadow the one defined in the super
+  // class.
+  static void TearDownTestCase() {}
+
+  // Returns true iff the current test has a fatal failure.
+  static bool HasFatalFailure();
+
+  // Returns true iff the current test has a non-fatal failure.
+  static bool HasNonfatalFailure();
+
+  // Returns true iff the current test has a (either fatal or
+  // non-fatal) failure.
+  static bool HasFailure() { return HasFatalFailure() || HasNonfatalFailure(); }
+
+  // Logs a property for the current test, test case, or for the entire
+  // invocation of the test program when used outside of the context of a
+  // test case.  Only the last value for a given key is remembered.  These
+  // are public static so they can be called from utility functions that are
+  // not members of the test fixture.  Calls to RecordProperty made during
+  // lifespan of the test (from the moment its constructor starts to the
+  // moment its destructor finishes) will be output in XML as attributes of
+  // the  element.  Properties recorded from fixture's
+  // SetUpTestCase or TearDownTestCase are logged as attributes of the
+  // corresponding  element.  Calls to RecordProperty made in the
+  // global context (before or after invocation of RUN_ALL_TESTS and from
+  // SetUp/TearDown method of Environment objects registered with Google
+  // Test) will be output as attributes of the  element.
+  static void RecordProperty(const std::string& key, const std::string& value);
+  static void RecordProperty(const std::string& key, int value);
+
+ protected:
+  // Creates a Test object.
+  Test();
+
+  // Sets up the test fixture.
+  virtual void SetUp();
+
+  // Tears down the test fixture.
+  virtual void TearDown();
+
+ private:
+  // Returns true iff the current test has the same fixture class as
+  // the first test in the current test case.
+  static bool HasSameFixtureClass();
+
+  // Runs the test after the test fixture has been set up.
+  //
+  // A sub-class must implement this to define the test logic.
+  //
+  // DO NOT OVERRIDE THIS FUNCTION DIRECTLY IN A USER PROGRAM.
+  // Instead, use the TEST or TEST_F macro.
+  virtual void TestBody() = 0;
+
+  // Sets up, executes, and tears down the test.
+  void Run();
+
+  // Deletes self.  We deliberately pick an unusual name for this
+  // internal method to avoid clashing with names used in user TESTs.
+  void DeleteSelf_() { delete this; }
+
+  // Uses a GTestFlagSaver to save and restore all Google Test flags.
+  const internal::GTestFlagSaver* const gtest_flag_saver_;
+
+  // Often a user mis-spells SetUp() as Setup() and spends a long time
+  // wondering why it is never called by Google Test.  The declaration of
+  // the following method is solely for catching such an error at
+  // compile time:
+  //
+  //   - The return type is deliberately chosen to be not void, so it
+  //   will be a conflict if a user declares void Setup() in his test
+  //   fixture.
+  //
+  //   - This method is private, so it will be another compiler error
+  //   if a user calls it from his test fixture.
+  //
+  // DO NOT OVERRIDE THIS FUNCTION.
+  //
+  // If you see an error about overriding the following function or
+  // about it being private, you have mis-spelled SetUp() as Setup().
+  struct Setup_should_be_spelled_SetUp {};
+  virtual Setup_should_be_spelled_SetUp* Setup() { return NULL; }
+
+  // We disallow copying Tests.
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(Test);
+};
+
+typedef internal::TimeInMillis TimeInMillis;
+
+// A copyable object representing a user specified test property which can be
+// output as a key/value string pair.
+//
+// Don't inherit from TestProperty as its destructor is not virtual.
+class TestProperty {
+ public:
+  // C'tor.  TestProperty does NOT have a default constructor.
+  // Always use this constructor (with parameters) to create a
+  // TestProperty object.
+  TestProperty(const std::string& a_key, const std::string& a_value) :
+    key_(a_key), value_(a_value) {
+  }
+
+  // Gets the user supplied key.
+  const char* key() const {
+    return key_.c_str();
+  }
+
+  // Gets the user supplied value.
+  const char* value() const {
+    return value_.c_str();
+  }
+
+  // Sets a new value, overriding the one supplied in the constructor.
+  void SetValue(const std::string& new_value) {
+    value_ = new_value;
+  }
+
+ private:
+  // The key supplied by the user.
+  std::string key_;
+  // The value supplied by the user.
+  std::string value_;
+};
+
+// The result of a single Test.  This includes a list of
+// TestPartResults, a list of TestProperties, a count of how many
+// death tests there are in the Test, and how much time it took to run
+// the Test.
+//
+// TestResult is not copyable.
+class GTEST_API_ TestResult {
+ public:
+  // Creates an empty TestResult.
+  TestResult();
+
+  // D'tor.  Do not inherit from TestResult.
+  ~TestResult();
+
+  // Gets the number of all test parts.  This is the sum of the number
+  // of successful test parts and the number of failed test parts.
+  int total_part_count() const;
+
+  // Returns the number of the test properties.
+  int test_property_count() const;
+
+  // Returns true iff the test passed (i.e. no test part failed).
+  bool Passed() const { return !Failed(); }
+
+  // Returns true iff the test failed.
+  bool Failed() const;
+
+  // Returns true iff the test fatally failed.
+  bool HasFatalFailure() const;
+
+  // Returns true iff the test has a non-fatal failure.
+  bool HasNonfatalFailure() const;
+
+  // Returns the elapsed time, in milliseconds.
+  TimeInMillis elapsed_time() const { return elapsed_time_; }
+
+  // Returns the i-th test part result among all the results. i can range
+  // from 0 to test_property_count() - 1. If i is not in that range, aborts
+  // the program.
+  const TestPartResult& GetTestPartResult(int i) const;
+
+  // Returns the i-th test property. i can range from 0 to
+  // test_property_count() - 1. If i is not in that range, aborts the
+  // program.
+  const TestProperty& GetTestProperty(int i) const;
+
+ private:
+  friend class TestInfo;
+  friend class TestCase;
+  friend class UnitTest;
+  friend class internal::DefaultGlobalTestPartResultReporter;
+  friend class internal::ExecDeathTest;
+  friend class internal::TestResultAccessor;
+  friend class internal::UnitTestImpl;
+  friend class internal::WindowsDeathTest;
+
+  // Gets the vector of TestPartResults.
+  const std::vector& test_part_results() const {
+    return test_part_results_;
+  }
+
+  // Gets the vector of TestProperties.
+  const std::vector& test_properties() const {
+    return test_properties_;
+  }
+
+  // Sets the elapsed time.
+  void set_elapsed_time(TimeInMillis elapsed) { elapsed_time_ = elapsed; }
+
+  // Adds a test property to the list. The property is validated and may add
+  // a non-fatal failure if invalid (e.g., if it conflicts with reserved
+  // key names). If a property is already recorded for the same key, the
+  // value will be updated, rather than storing multiple values for the same
+  // key.  xml_element specifies the element for which the property is being
+  // recorded and is used for validation.
+  void RecordProperty(const std::string& xml_element,
+                      const TestProperty& test_property);
+
+  // Adds a failure if the key is a reserved attribute of Google Test
+  // testcase tags.  Returns true if the property is valid.
+  // TODO(russr): Validate attribute names are legal and human readable.
+  static bool ValidateTestProperty(const std::string& xml_element,
+                                   const TestProperty& test_property);
+
+  // Adds a test part result to the list.
+  void AddTestPartResult(const TestPartResult& test_part_result);
+
+  // Returns the death test count.
+  int death_test_count() const { return death_test_count_; }
+
+  // Increments the death test count, returning the new count.
+  int increment_death_test_count() { return ++death_test_count_; }
+
+  // Clears the test part results.
+  void ClearTestPartResults();
+
+  // Clears the object.
+  void Clear();
+
+  // Protects mutable state of the property vector and of owned
+  // properties, whose values may be updated.
+  internal::Mutex test_properites_mutex_;
+
+  // The vector of TestPartResults
+  std::vector test_part_results_;
+  // The vector of TestProperties
+  std::vector test_properties_;
+  // Running count of death tests.
+  int death_test_count_;
+  // The elapsed time, in milliseconds.
+  TimeInMillis elapsed_time_;
+
+  // We disallow copying TestResult.
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestResult);
+};  // class TestResult
+
+// A TestInfo object stores the following information about a test:
+//
+//   Test case name
+//   Test name
+//   Whether the test should be run
+//   A function pointer that creates the test object when invoked
+//   Test result
+//
+// The constructor of TestInfo registers itself with the UnitTest
+// singleton such that the RUN_ALL_TESTS() macro knows which tests to
+// run.
+class GTEST_API_ TestInfo {
+ public:
+  // Destructs a TestInfo object.  This function is not virtual, so
+  // don't inherit from TestInfo.
+  ~TestInfo();
+
+  // Returns the test case name.
+  const char* test_case_name() const { return test_case_name_.c_str(); }
+
+  // Returns the test name.
+  const char* name() const { return name_.c_str(); }
+
+  // Returns the name of the parameter type, or NULL if this is not a typed
+  // or a type-parameterized test.
+  const char* type_param() const {
+    if (type_param_.get() != NULL)
+      return type_param_->c_str();
+    return NULL;
+  }
+
+  // Returns the text representation of the value parameter, or NULL if this
+  // is not a value-parameterized test.
+  const char* value_param() const {
+    if (value_param_.get() != NULL)
+      return value_param_->c_str();
+    return NULL;
+  }
+
+  // Returns true if this test should run, that is if the test is not
+  // disabled (or it is disabled but the also_run_disabled_tests flag has
+  // been specified) and its full name matches the user-specified filter.
+  //
+  // Google Test allows the user to filter the tests by their full names.
+  // The full name of a test Bar in test case Foo is defined as
+  // "Foo.Bar".  Only the tests that match the filter will run.
+  //
+  // A filter is a colon-separated list of glob (not regex) patterns,
+  // optionally followed by a '-' and a colon-separated list of
+  // negative patterns (tests to exclude).  A test is run if it
+  // matches one of the positive patterns and does not match any of
+  // the negative patterns.
+  //
+  // For example, *A*:Foo.* is a filter that matches any string that
+  // contains the character 'A' or starts with "Foo.".
+  bool should_run() const { return should_run_; }
+
+  // Returns true iff this test will appear in the XML report.
+  bool is_reportable() const {
+    // For now, the XML report includes all tests matching the filter.
+    // In the future, we may trim tests that are excluded because of
+    // sharding.
+    return matches_filter_;
+  }
+
+  // Returns the result of the test.
+  const TestResult* result() const { return &result_; }
+
+ private:
+#if GTEST_HAS_DEATH_TEST
+  friend class internal::DefaultDeathTestFactory;
+#endif  // GTEST_HAS_DEATH_TEST
+  friend class Test;
+  friend class TestCase;
+  friend class internal::UnitTestImpl;
+  friend class internal::StreamingListenerTest;
+  friend TestInfo* internal::MakeAndRegisterTestInfo(
+      const char* test_case_name,
+      const char* name,
+      const char* type_param,
+      const char* value_param,
+      internal::TypeId fixture_class_id,
+      Test::SetUpTestCaseFunc set_up_tc,
+      Test::TearDownTestCaseFunc tear_down_tc,
+      internal::TestFactoryBase* factory);
+
+  // Constructs a TestInfo object. The newly constructed instance assumes
+  // ownership of the factory object.
+  TestInfo(const std::string& test_case_name,
+           const std::string& name,
+           const char* a_type_param,   // NULL if not a type-parameterized test
+           const char* a_value_param,  // NULL if not a value-parameterized test
+           internal::TypeId fixture_class_id,
+           internal::TestFactoryBase* factory);
+
+  // Increments the number of death tests encountered in this test so
+  // far.
+  int increment_death_test_count() {
+    return result_.increment_death_test_count();
+  }
+
+  // Creates the test object, runs it, records its result, and then
+  // deletes it.
+  void Run();
+
+  static void ClearTestResult(TestInfo* test_info) {
+    test_info->result_.Clear();
+  }
+
+  // These fields are immutable properties of the test.
+  const std::string test_case_name_;     // Test case name
+  const std::string name_;               // Test name
+  // Name of the parameter type, or NULL if this is not a typed or a
+  // type-parameterized test.
+  const internal::scoped_ptr type_param_;
+  // Text representation of the value parameter, or NULL if this is not a
+  // value-parameterized test.
+  const internal::scoped_ptr value_param_;
+  const internal::TypeId fixture_class_id_;   // ID of the test fixture class
+  bool should_run_;                 // True iff this test should run
+  bool is_disabled_;                // True iff this test is disabled
+  bool matches_filter_;             // True if this test matches the
+                                    // user-specified filter.
+  internal::TestFactoryBase* const factory_;  // The factory that creates
+                                              // the test object
+
+  // This field is mutable and needs to be reset before running the
+  // test for the second time.
+  TestResult result_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestInfo);
+};
+
+// A test case, which consists of a vector of TestInfos.
+//
+// TestCase is not copyable.
+class GTEST_API_ TestCase {
+ public:
+  // Creates a TestCase with the given name.
+  //
+  // TestCase does NOT have a default constructor.  Always use this
+  // constructor to create a TestCase object.
+  //
+  // Arguments:
+  //
+  //   name:         name of the test case
+  //   a_type_param: the name of the test's type parameter, or NULL if
+  //                 this is not a type-parameterized test.
+  //   set_up_tc:    pointer to the function that sets up the test case
+  //   tear_down_tc: pointer to the function that tears down the test case
+  TestCase(const char* name, const char* a_type_param,
+           Test::SetUpTestCaseFunc set_up_tc,
+           Test::TearDownTestCaseFunc tear_down_tc);
+
+  // Destructor of TestCase.
+  virtual ~TestCase();
+
+  // Gets the name of the TestCase.
+  const char* name() const { return name_.c_str(); }
+
+  // Returns the name of the parameter type, or NULL if this is not a
+  // type-parameterized test case.
+  const char* type_param() const {
+    if (type_param_.get() != NULL)
+      return type_param_->c_str();
+    return NULL;
+  }
+
+  // Returns true if any test in this test case should run.
+  bool should_run() const { return should_run_; }
+
+  // Gets the number of successful tests in this test case.
+  int successful_test_count() const;
+
+  // Gets the number of failed tests in this test case.
+  int failed_test_count() const;
+
+  // Gets the number of disabled tests that will be reported in the XML report.
+  int reportable_disabled_test_count() const;
+
+  // Gets the number of disabled tests in this test case.
+  int disabled_test_count() const;
+
+  // Gets the number of tests to be printed in the XML report.
+  int reportable_test_count() const;
+
+  // Get the number of tests in this test case that should run.
+  int test_to_run_count() const;
+
+  // Gets the number of all tests in this test case.
+  int total_test_count() const;
+
+  // Returns true iff the test case passed.
+  bool Passed() const { return !Failed(); }
+
+  // Returns true iff the test case failed.
+  bool Failed() const { return failed_test_count() > 0; }
+
+  // Returns the elapsed time, in milliseconds.
+  TimeInMillis elapsed_time() const { return elapsed_time_; }
+
+  // Returns the i-th test among all the tests. i can range from 0 to
+  // total_test_count() - 1. If i is not in that range, returns NULL.
+  const TestInfo* GetTestInfo(int i) const;
+
+  // Returns the TestResult that holds test properties recorded during
+  // execution of SetUpTestCase and TearDownTestCase.
+  const TestResult& ad_hoc_test_result() const { return ad_hoc_test_result_; }
+
+ private:
+  friend class Test;
+  friend class internal::UnitTestImpl;
+
+  // Gets the (mutable) vector of TestInfos in this TestCase.
+  std::vector& test_info_list() { return test_info_list_; }
+
+  // Gets the (immutable) vector of TestInfos in this TestCase.
+  const std::vector& test_info_list() const {
+    return test_info_list_;
+  }
+
+  // Returns the i-th test among all the tests. i can range from 0 to
+  // total_test_count() - 1. If i is not in that range, returns NULL.
+  TestInfo* GetMutableTestInfo(int i);
+
+  // Sets the should_run member.
+  void set_should_run(bool should) { should_run_ = should; }
+
+  // Adds a TestInfo to this test case.  Will delete the TestInfo upon
+  // destruction of the TestCase object.
+  void AddTestInfo(TestInfo * test_info);
+
+  // Clears the results of all tests in this test case.
+  void ClearResult();
+
+  // Clears the results of all tests in the given test case.
+  static void ClearTestCaseResult(TestCase* test_case) {
+    test_case->ClearResult();
+  }
+
+  // Runs every test in this TestCase.
+  void Run();
+
+  // Runs SetUpTestCase() for this TestCase.  This wrapper is needed
+  // for catching exceptions thrown from SetUpTestCase().
+  void RunSetUpTestCase() { (*set_up_tc_)(); }
+
+  // Runs TearDownTestCase() for this TestCase.  This wrapper is
+  // needed for catching exceptions thrown from TearDownTestCase().
+  void RunTearDownTestCase() { (*tear_down_tc_)(); }
+
+  // Returns true iff test passed.
+  static bool TestPassed(const TestInfo* test_info) {
+    return test_info->should_run() && test_info->result()->Passed();
+  }
+
+  // Returns true iff test failed.
+  static bool TestFailed(const TestInfo* test_info) {
+    return test_info->should_run() && test_info->result()->Failed();
+  }
+
+  // Returns true iff the test is disabled and will be reported in the XML
+  // report.
+  static bool TestReportableDisabled(const TestInfo* test_info) {
+    return test_info->is_reportable() && test_info->is_disabled_;
+  }
+
+  // Returns true iff test is disabled.
+  static bool TestDisabled(const TestInfo* test_info) {
+    return test_info->is_disabled_;
+  }
+
+  // Returns true iff this test will appear in the XML report.
+  static bool TestReportable(const TestInfo* test_info) {
+    return test_info->is_reportable();
+  }
+
+  // Returns true if the given test should run.
+  static bool ShouldRunTest(const TestInfo* test_info) {
+    return test_info->should_run();
+  }
+
+  // Shuffles the tests in this test case.
+  void ShuffleTests(internal::Random* random);
+
+  // Restores the test order to before the first shuffle.
+  void UnshuffleTests();
+
+  // Name of the test case.
+  std::string name_;
+  // Name of the parameter type, or NULL if this is not a typed or a
+  // type-parameterized test.
+  const internal::scoped_ptr type_param_;
+  // The vector of TestInfos in their original order.  It owns the
+  // elements in the vector.
+  std::vector test_info_list_;
+  // Provides a level of indirection for the test list to allow easy
+  // shuffling and restoring the test order.  The i-th element in this
+  // vector is the index of the i-th test in the shuffled test list.
+  std::vector test_indices_;
+  // Pointer to the function that sets up the test case.
+  Test::SetUpTestCaseFunc set_up_tc_;
+  // Pointer to the function that tears down the test case.
+  Test::TearDownTestCaseFunc tear_down_tc_;
+  // True iff any test in this test case should run.
+  bool should_run_;
+  // Elapsed time, in milliseconds.
+  TimeInMillis elapsed_time_;
+  // Holds test properties recorded during execution of SetUpTestCase and
+  // TearDownTestCase.
+  TestResult ad_hoc_test_result_;
+
+  // We disallow copying TestCases.
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestCase);
+};
+
+// An Environment object is capable of setting up and tearing down an
+// environment.  The user should subclass this to define his own
+// environment(s).
+//
+// An Environment object does the set-up and tear-down in virtual
+// methods SetUp() and TearDown() instead of the constructor and the
+// destructor, as:
+//
+//   1. You cannot safely throw from a destructor.  This is a problem
+//      as in some cases Google Test is used where exceptions are enabled, and
+//      we may want to implement ASSERT_* using exceptions where they are
+//      available.
+//   2. You cannot use ASSERT_* directly in a constructor or
+//      destructor.
+class Environment {
+ public:
+  // The d'tor is virtual as we need to subclass Environment.
+  virtual ~Environment() {}
+
+  // Override this to define how to set up the environment.
+  virtual void SetUp() {}
+
+  // Override this to define how to tear down the environment.
+  virtual void TearDown() {}
+ private:
+  // If you see an error about overriding the following function or
+  // about it being private, you have mis-spelled SetUp() as Setup().
+  struct Setup_should_be_spelled_SetUp {};
+  virtual Setup_should_be_spelled_SetUp* Setup() { return NULL; }
+};
+
+// The interface for tracing execution of tests. The methods are organized in
+// the order the corresponding events are fired.
+class TestEventListener {
+ public:
+  virtual ~TestEventListener() {}
+
+  // Fired before any test activity starts.
+  virtual void OnTestProgramStart(const UnitTest& unit_test) = 0;
+
+  // Fired before each iteration of tests starts.  There may be more than
+  // one iteration if GTEST_FLAG(repeat) is set. iteration is the iteration
+  // index, starting from 0.
+  virtual void OnTestIterationStart(const UnitTest& unit_test,
+                                    int iteration) = 0;
+
+  // Fired before environment set-up for each iteration of tests starts.
+  virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test) = 0;
+
+  // Fired after environment set-up for each iteration of tests ends.
+  virtual void OnEnvironmentsSetUpEnd(const UnitTest& unit_test) = 0;
+
+  // Fired before the test case starts.
+  virtual void OnTestCaseStart(const TestCase& test_case) = 0;
+
+  // Fired before the test starts.
+  virtual void OnTestStart(const TestInfo& test_info) = 0;
+
+  // Fired after a failed assertion or a SUCCEED() invocation.
+  virtual void OnTestPartResult(const TestPartResult& test_part_result) = 0;
+
+  // Fired after the test ends.
+  virtual void OnTestEnd(const TestInfo& test_info) = 0;
+
+  // Fired after the test case ends.
+  virtual void OnTestCaseEnd(const TestCase& test_case) = 0;
+
+  // Fired before environment tear-down for each iteration of tests starts.
+  virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test) = 0;
+
+  // Fired after environment tear-down for each iteration of tests ends.
+  virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test) = 0;
+
+  // Fired after each iteration of tests finishes.
+  virtual void OnTestIterationEnd(const UnitTest& unit_test,
+                                  int iteration) = 0;
+
+  // Fired after all test activities have ended.
+  virtual void OnTestProgramEnd(const UnitTest& unit_test) = 0;
+};
+
+// The convenience class for users who need to override just one or two
+// methods and are not concerned that a possible change to a signature of
+// the methods they override will not be caught during the build.  For
+// comments about each method please see the definition of TestEventListener
+// above.
+class EmptyTestEventListener : public TestEventListener {
+ public:
+  virtual void OnTestProgramStart(const UnitTest& /*unit_test*/) {}
+  virtual void OnTestIterationStart(const UnitTest& /*unit_test*/,
+                                    int /*iteration*/) {}
+  virtual void OnEnvironmentsSetUpStart(const UnitTest& /*unit_test*/) {}
+  virtual void OnEnvironmentsSetUpEnd(const UnitTest& /*unit_test*/) {}
+  virtual void OnTestCaseStart(const TestCase& /*test_case*/) {}
+  virtual void OnTestStart(const TestInfo& /*test_info*/) {}
+  virtual void OnTestPartResult(const TestPartResult& /*test_part_result*/) {}
+  virtual void OnTestEnd(const TestInfo& /*test_info*/) {}
+  virtual void OnTestCaseEnd(const TestCase& /*test_case*/) {}
+  virtual void OnEnvironmentsTearDownStart(const UnitTest& /*unit_test*/) {}
+  virtual void OnEnvironmentsTearDownEnd(const UnitTest& /*unit_test*/) {}
+  virtual void OnTestIterationEnd(const UnitTest& /*unit_test*/,
+                                  int /*iteration*/) {}
+  virtual void OnTestProgramEnd(const UnitTest& /*unit_test*/) {}
+};
+
+// TestEventListeners lets users add listeners to track events in Google Test.
+class GTEST_API_ TestEventListeners {
+ public:
+  TestEventListeners();
+  ~TestEventListeners();
+
+  // Appends an event listener to the end of the list. Google Test assumes
+  // the ownership of the listener (i.e. it will delete the listener when
+  // the test program finishes).
+  void Append(TestEventListener* listener);
+
+  // Removes the given event listener from the list and returns it.  It then
+  // becomes the caller's responsibility to delete the listener. Returns
+  // NULL if the listener is not found in the list.
+  TestEventListener* Release(TestEventListener* listener);
+
+  // Returns the standard listener responsible for the default console
+  // output.  Can be removed from the listeners list to shut down default
+  // console output.  Note that removing this object from the listener list
+  // with Release transfers its ownership to the caller and makes this
+  // function return NULL the next time.
+  TestEventListener* default_result_printer() const {
+    return default_result_printer_;
+  }
+
+  // Returns the standard listener responsible for the default XML output
+  // controlled by the --gtest_output=xml flag.  Can be removed from the
+  // listeners list by users who want to shut down the default XML output
+  // controlled by this flag and substitute it with custom one.  Note that
+  // removing this object from the listener list with Release transfers its
+  // ownership to the caller and makes this function return NULL the next
+  // time.
+  TestEventListener* default_xml_generator() const {
+    return default_xml_generator_;
+  }
+
+ private:
+  friend class TestCase;
+  friend class TestInfo;
+  friend class internal::DefaultGlobalTestPartResultReporter;
+  friend class internal::NoExecDeathTest;
+  friend class internal::TestEventListenersAccessor;
+  friend class internal::UnitTestImpl;
+
+  // Returns repeater that broadcasts the TestEventListener events to all
+  // subscribers.
+  TestEventListener* repeater();
+
+  // Sets the default_result_printer attribute to the provided listener.
+  // The listener is also added to the listener list and previous
+  // default_result_printer is removed from it and deleted. The listener can
+  // also be NULL in which case it will not be added to the list. Does
+  // nothing if the previous and the current listener objects are the same.
+  void SetDefaultResultPrinter(TestEventListener* listener);
+
+  // Sets the default_xml_generator attribute to the provided listener.  The
+  // listener is also added to the listener list and previous
+  // default_xml_generator is removed from it and deleted. The listener can
+  // also be NULL in which case it will not be added to the list. Does
+  // nothing if the previous and the current listener objects are the same.
+  void SetDefaultXmlGenerator(TestEventListener* listener);
+
+  // Controls whether events will be forwarded by the repeater to the
+  // listeners in the list.
+  bool EventForwardingEnabled() const;
+  void SuppressEventForwarding();
+
+  // The actual list of listeners.
+  internal::TestEventRepeater* repeater_;
+  // Listener responsible for the standard result output.
+  TestEventListener* default_result_printer_;
+  // Listener responsible for the creation of the XML output file.
+  TestEventListener* default_xml_generator_;
+
+  // We disallow copying TestEventListeners.
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestEventListeners);
+};
+
+// A UnitTest consists of a vector of TestCases.
+//
+// This is a singleton class.  The only instance of UnitTest is
+// created when UnitTest::GetInstance() is first called.  This
+// instance is never deleted.
+//
+// UnitTest is not copyable.
+//
+// This class is thread-safe as long as the methods are called
+// according to their specification.
+class GTEST_API_ UnitTest {
+ public:
+  // Gets the singleton UnitTest object.  The first time this method
+  // is called, a UnitTest object is constructed and returned.
+  // Consecutive calls will return the same object.
+  static UnitTest* GetInstance();
+
+  // Runs all tests in this UnitTest object and prints the result.
+  // Returns 0 if successful, or 1 otherwise.
+  //
+  // This method can only be called from the main thread.
+  //
+  // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+  int Run() GTEST_MUST_USE_RESULT_;
+
+  // Returns the working directory when the first TEST() or TEST_F()
+  // was executed.  The UnitTest object owns the string.
+  const char* original_working_dir() const;
+
+  // Returns the TestCase object for the test that's currently running,
+  // or NULL if no test is running.
+  const TestCase* current_test_case() const
+      GTEST_LOCK_EXCLUDED_(mutex_);
+
+  // Returns the TestInfo object for the test that's currently running,
+  // or NULL if no test is running.
+  const TestInfo* current_test_info() const
+      GTEST_LOCK_EXCLUDED_(mutex_);
+
+  // Returns the random seed used at the start of the current test run.
+  int random_seed() const;
+
+#if GTEST_HAS_PARAM_TEST
+  // Returns the ParameterizedTestCaseRegistry object used to keep track of
+  // value-parameterized tests and instantiate and register them.
+  //
+  // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+  internal::ParameterizedTestCaseRegistry& parameterized_test_registry()
+      GTEST_LOCK_EXCLUDED_(mutex_);
+#endif  // GTEST_HAS_PARAM_TEST
+
+  // Gets the number of successful test cases.
+  int successful_test_case_count() const;
+
+  // Gets the number of failed test cases.
+  int failed_test_case_count() const;
+
+  // Gets the number of all test cases.
+  int total_test_case_count() const;
+
+  // Gets the number of all test cases that contain at least one test
+  // that should run.
+  int test_case_to_run_count() const;
+
+  // Gets the number of successful tests.
+  int successful_test_count() const;
+
+  // Gets the number of failed tests.
+  int failed_test_count() const;
+
+  // Gets the number of disabled tests that will be reported in the XML report.
+  int reportable_disabled_test_count() const;
+
+  // Gets the number of disabled tests.
+  int disabled_test_count() const;
+
+  // Gets the number of tests to be printed in the XML report.
+  int reportable_test_count() const;
+
+  // Gets the number of all tests.
+  int total_test_count() const;
+
+  // Gets the number of tests that should run.
+  int test_to_run_count() const;
+
+  // Gets the time of the test program start, in ms from the start of the
+  // UNIX epoch.
+  TimeInMillis start_timestamp() const;
+
+  // Gets the elapsed time, in milliseconds.
+  TimeInMillis elapsed_time() const;
+
+  // Returns true iff the unit test passed (i.e. all test cases passed).
+  bool Passed() const;
+
+  // Returns true iff the unit test failed (i.e. some test case failed
+  // or something outside of all tests failed).
+  bool Failed() const;
+
+  // Gets the i-th test case among all the test cases. i can range from 0 to
+  // total_test_case_count() - 1. If i is not in that range, returns NULL.
+  const TestCase* GetTestCase(int i) const;
+
+  // Returns the TestResult containing information on test failures and
+  // properties logged outside of individual test cases.
+  const TestResult& ad_hoc_test_result() const;
+
+  // Returns the list of event listeners that can be used to track events
+  // inside Google Test.
+  TestEventListeners& listeners();
+
+ private:
+  // Registers and returns a global test environment.  When a test
+  // program is run, all global test environments will be set-up in
+  // the order they were registered.  After all tests in the program
+  // have finished, all global test environments will be torn-down in
+  // the *reverse* order they were registered.
+  //
+  // The UnitTest object takes ownership of the given environment.
+  //
+  // This method can only be called from the main thread.
+  Environment* AddEnvironment(Environment* env);
+
+  // Adds a TestPartResult to the current TestResult object.  All
+  // Google Test assertion macros (e.g. ASSERT_TRUE, EXPECT_EQ, etc)
+  // eventually call this to report their results.  The user code
+  // should use the assertion macros instead of calling this directly.
+  void AddTestPartResult(TestPartResult::Type result_type,
+                         const char* file_name,
+                         int line_number,
+                         const std::string& message,
+                         const std::string& os_stack_trace)
+      GTEST_LOCK_EXCLUDED_(mutex_);
+
+  // Adds a TestProperty to the current TestResult object when invoked from
+  // inside a test, to current TestCase's ad_hoc_test_result_ when invoked
+  // from SetUpTestCase or TearDownTestCase, or to the global property set
+  // when invoked elsewhere.  If the result already contains a property with
+  // the same key, the value will be updated.
+  void RecordProperty(const std::string& key, const std::string& value);
+
+  // Gets the i-th test case among all the test cases. i can range from 0 to
+  // total_test_case_count() - 1. If i is not in that range, returns NULL.
+  TestCase* GetMutableTestCase(int i);
+
+  // Accessors for the implementation object.
+  internal::UnitTestImpl* impl() { return impl_; }
+  const internal::UnitTestImpl* impl() const { return impl_; }
+
+  // These classes and funcions are friends as they need to access private
+  // members of UnitTest.
+  friend class Test;
+  friend class internal::AssertHelper;
+  friend class internal::ScopedTrace;
+  friend class internal::StreamingListenerTest;
+  friend class internal::UnitTestRecordPropertyTestHelper;
+  friend Environment* AddGlobalTestEnvironment(Environment* env);
+  friend internal::UnitTestImpl* internal::GetUnitTestImpl();
+  friend void internal::ReportFailureInUnknownLocation(
+      TestPartResult::Type result_type,
+      const std::string& message);
+
+  // Creates an empty UnitTest.
+  UnitTest();
+
+  // D'tor
+  virtual ~UnitTest();
+
+  // Pushes a trace defined by SCOPED_TRACE() on to the per-thread
+  // Google Test trace stack.
+  void PushGTestTrace(const internal::TraceInfo& trace)
+      GTEST_LOCK_EXCLUDED_(mutex_);
+
+  // Pops a trace from the per-thread Google Test trace stack.
+  void PopGTestTrace()
+      GTEST_LOCK_EXCLUDED_(mutex_);
+
+  // Protects mutable state in *impl_.  This is mutable as some const
+  // methods need to lock it too.
+  mutable internal::Mutex mutex_;
+
+  // Opaque implementation object.  This field is never changed once
+  // the object is constructed.  We don't mark it as const here, as
+  // doing so will cause a warning in the constructor of UnitTest.
+  // Mutable state in *impl_ is protected by mutex_.
+  internal::UnitTestImpl* impl_;
+
+  // We disallow copying UnitTest.
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(UnitTest);
+};
+
+// A convenient wrapper for adding an environment for the test
+// program.
+//
+// You should call this before RUN_ALL_TESTS() is called, probably in
+// main().  If you use gtest_main, you need to call this before main()
+// starts for it to take effect.  For example, you can define a global
+// variable like this:
+//
+//   testing::Environment* const foo_env =
+//       testing::AddGlobalTestEnvironment(new FooEnvironment);
+//
+// However, we strongly recommend you to write your own main() and
+// call AddGlobalTestEnvironment() there, as relying on initialization
+// of global variables makes the code harder to read and may cause
+// problems when you register multiple environments from different
+// translation units and the environments have dependencies among them
+// (remember that the compiler doesn't guarantee the order in which
+// global variables from different translation units are initialized).
+inline Environment* AddGlobalTestEnvironment(Environment* env) {
+  return UnitTest::GetInstance()->AddEnvironment(env);
+}
+
+// Initializes Google Test.  This must be called before calling
+// RUN_ALL_TESTS().  In particular, it parses a command line for the
+// flags that Google Test recognizes.  Whenever a Google Test flag is
+// seen, it is removed from argv, and *argc is decremented.
+//
+// No value is returned.  Instead, the Google Test flag variables are
+// updated.
+//
+// Calling the function for the second time has no user-visible effect.
+GTEST_API_ void InitGoogleTest(int* argc, char** argv);
+
+// This overloaded version can be used in Windows programs compiled in
+// UNICODE mode.
+GTEST_API_ void InitGoogleTest(int* argc, wchar_t** argv);
+
+namespace internal {
+
+// FormatForComparison::Format(value) formats a
+// value of type ToPrint that is an operand of a comparison assertion
+// (e.g. ASSERT_EQ).  OtherOperand is the type of the other operand in
+// the comparison, and is used to help determine the best way to
+// format the value.  In particular, when the value is a C string
+// (char pointer) and the other operand is an STL string object, we
+// want to format the C string as a string, since we know it is
+// compared by value with the string object.  If the value is a char
+// pointer but the other operand is not an STL string object, we don't
+// know whether the pointer is supposed to point to a NUL-terminated
+// string, and thus want to print it as a pointer to be safe.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+
+// The default case.
+template 
+class FormatForComparison {
+ public:
+  static ::std::string Format(const ToPrint& value) {
+    return ::testing::PrintToString(value);
+  }
+};
+
+// Array.
+template 
+class FormatForComparison {
+ public:
+  static ::std::string Format(const ToPrint* value) {
+    return FormatForComparison::Format(value);
+  }
+};
+
+// By default, print C string as pointers to be safe, as we don't know
+// whether they actually point to a NUL-terminated string.
+
+#define GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(CharType)                \
+  template                                       \
+  class FormatForComparison {                  \
+   public:                                                              \
+    static ::std::string Format(CharType* value) {                      \
+      return ::testing::PrintToString(static_cast(value)); \
+    }                                                                   \
+  }
+
+GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(char);
+GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(const char);
+GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(wchar_t);
+GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(const wchar_t);
+
+#undef GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_
+
+// If a C string is compared with an STL string object, we know it's meant
+// to point to a NUL-terminated string, and thus can print it as a string.
+
+#define GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(CharType, OtherStringType) \
+  template <>                                                           \
+  class FormatForComparison {               \
+   public:                                                              \
+    static ::std::string Format(CharType* value) {                      \
+      return ::testing::PrintToString(value);                           \
+    }                                                                   \
+  }
+
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(char, ::std::string);
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const char, ::std::string);
+
+#if GTEST_HAS_GLOBAL_STRING
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(char, ::string);
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const char, ::string);
+#endif
+
+#if GTEST_HAS_GLOBAL_WSTRING
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(wchar_t, ::wstring);
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const wchar_t, ::wstring);
+#endif
+
+#if GTEST_HAS_STD_WSTRING
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(wchar_t, ::std::wstring);
+GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const wchar_t, ::std::wstring);
+#endif
+
+#undef GTEST_IMPL_FORMAT_C_STRING_AS_STRING_
+
+// Formats a comparison assertion (e.g. ASSERT_EQ, EXPECT_LT, and etc)
+// operand to be used in a failure message.  The type (but not value)
+// of the other operand may affect the format.  This allows us to
+// print a char* as a raw pointer when it is compared against another
+// char* or void*, and print it as a C string when it is compared
+// against an std::string object, for example.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+template 
+std::string FormatForComparisonFailureMessage(
+    const T1& value, const T2& /* other_operand */) {
+  return FormatForComparison::Format(value);
+}
+
+// The helper function for {ASSERT|EXPECT}_EQ.
+template 
+AssertionResult CmpHelperEQ(const char* expected_expression,
+                            const char* actual_expression,
+                            const T1& expected,
+                            const T2& actual) {
+#ifdef _MSC_VER
+# pragma warning(push)          // Saves the current warning state.
+# pragma warning(disable:4389)  // Temporarily disables warning on
+                                // signed/unsigned mismatch.
+#endif
+
+  if (expected == actual) {
+    return AssertionSuccess();
+  }
+
+#ifdef _MSC_VER
+# pragma warning(pop)          // Restores the warning state.
+#endif
+
+  return EqFailure(expected_expression,
+                   actual_expression,
+                   FormatForComparisonFailureMessage(expected, actual),
+                   FormatForComparisonFailureMessage(actual, expected),
+                   false);
+}
+
+// With this overloaded version, we allow anonymous enums to be used
+// in {ASSERT|EXPECT}_EQ when compiled with gcc 4, as anonymous enums
+// can be implicitly cast to BiggestInt.
+GTEST_API_ AssertionResult CmpHelperEQ(const char* expected_expression,
+                                       const char* actual_expression,
+                                       BiggestInt expected,
+                                       BiggestInt actual);
+
+// The helper class for {ASSERT|EXPECT}_EQ.  The template argument
+// lhs_is_null_literal is true iff the first argument to ASSERT_EQ()
+// is a null pointer literal.  The following default implementation is
+// for lhs_is_null_literal being false.
+template 
+class EqHelper {
+ public:
+  // This templatized version is for the general case.
+  template 
+  static AssertionResult Compare(const char* expected_expression,
+                                 const char* actual_expression,
+                                 const T1& expected,
+                                 const T2& actual) {
+    return CmpHelperEQ(expected_expression, actual_expression, expected,
+                       actual);
+  }
+
+  // With this overloaded version, we allow anonymous enums to be used
+  // in {ASSERT|EXPECT}_EQ when compiled with gcc 4, as anonymous
+  // enums can be implicitly cast to BiggestInt.
+  //
+  // Even though its body looks the same as the above version, we
+  // cannot merge the two, as it will make anonymous enums unhappy.
+  static AssertionResult Compare(const char* expected_expression,
+                                 const char* actual_expression,
+                                 BiggestInt expected,
+                                 BiggestInt actual) {
+    return CmpHelperEQ(expected_expression, actual_expression, expected,
+                       actual);
+  }
+};
+
+// This specialization is used when the first argument to ASSERT_EQ()
+// is a null pointer literal, like NULL, false, or 0.
+template <>
+class EqHelper {
+ public:
+  // We define two overloaded versions of Compare().  The first
+  // version will be picked when the second argument to ASSERT_EQ() is
+  // NOT a pointer, e.g. ASSERT_EQ(0, AnIntFunction()) or
+  // EXPECT_EQ(false, a_bool).
+  template 
+  static AssertionResult Compare(
+      const char* expected_expression,
+      const char* actual_expression,
+      const T1& expected,
+      const T2& actual,
+      // The following line prevents this overload from being considered if T2
+      // is not a pointer type.  We need this because ASSERT_EQ(NULL, my_ptr)
+      // expands to Compare("", "", NULL, my_ptr), which requires a conversion
+      // to match the Secret* in the other overload, which would otherwise make
+      // this template match better.
+      typename EnableIf::value>::type* = 0) {
+    return CmpHelperEQ(expected_expression, actual_expression, expected,
+                       actual);
+  }
+
+  // This version will be picked when the second argument to ASSERT_EQ() is a
+  // pointer, e.g. ASSERT_EQ(NULL, a_pointer).
+  template 
+  static AssertionResult Compare(
+      const char* expected_expression,
+      const char* actual_expression,
+      // We used to have a second template parameter instead of Secret*.  That
+      // template parameter would deduce to 'long', making this a better match
+      // than the first overload even without the first overload's EnableIf.
+      // Unfortunately, gcc with -Wconversion-null warns when "passing NULL to
+      // non-pointer argument" (even a deduced integral argument), so the old
+      // implementation caused warnings in user code.
+      Secret* /* expected (NULL) */,
+      T* actual) {
+    // We already know that 'expected' is a null pointer.
+    return CmpHelperEQ(expected_expression, actual_expression,
+                       static_cast(NULL), actual);
+  }
+};
+
+// A macro for implementing the helper functions needed to implement
+// ASSERT_?? and EXPECT_??.  It is here just to avoid copy-and-paste
+// of similar code.
+//
+// For each templatized helper function, we also define an overloaded
+// version for BiggestInt in order to reduce code bloat and allow
+// anonymous enums to be used with {ASSERT|EXPECT}_?? when compiled
+// with gcc 4.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+#define GTEST_IMPL_CMP_HELPER_(op_name, op)\
+template \
+AssertionResult CmpHelper##op_name(const char* expr1, const char* expr2, \
+                                   const T1& val1, const T2& val2) {\
+  if (val1 op val2) {\
+    return AssertionSuccess();\
+  } else {\
+    return AssertionFailure() \
+        << "Expected: (" << expr1 << ") " #op " (" << expr2\
+        << "), actual: " << FormatForComparisonFailureMessage(val1, val2)\
+        << " vs " << FormatForComparisonFailureMessage(val2, val1);\
+  }\
+}\
+GTEST_API_ AssertionResult CmpHelper##op_name(\
+    const char* expr1, const char* expr2, BiggestInt val1, BiggestInt val2)
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+
+// Implements the helper function for {ASSERT|EXPECT}_NE
+GTEST_IMPL_CMP_HELPER_(NE, !=);
+// Implements the helper function for {ASSERT|EXPECT}_LE
+GTEST_IMPL_CMP_HELPER_(LE, <=);
+// Implements the helper function for {ASSERT|EXPECT}_LT
+GTEST_IMPL_CMP_HELPER_(LT, <);
+// Implements the helper function for {ASSERT|EXPECT}_GE
+GTEST_IMPL_CMP_HELPER_(GE, >=);
+// Implements the helper function for {ASSERT|EXPECT}_GT
+GTEST_IMPL_CMP_HELPER_(GT, >);
+
+#undef GTEST_IMPL_CMP_HELPER_
+
+// The helper function for {ASSERT|EXPECT}_STREQ.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+GTEST_API_ AssertionResult CmpHelperSTREQ(const char* expected_expression,
+                                          const char* actual_expression,
+                                          const char* expected,
+                                          const char* actual);
+
+// The helper function for {ASSERT|EXPECT}_STRCASEEQ.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+GTEST_API_ AssertionResult CmpHelperSTRCASEEQ(const char* expected_expression,
+                                              const char* actual_expression,
+                                              const char* expected,
+                                              const char* actual);
+
+// The helper function for {ASSERT|EXPECT}_STRNE.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+GTEST_API_ AssertionResult CmpHelperSTRNE(const char* s1_expression,
+                                          const char* s2_expression,
+                                          const char* s1,
+                                          const char* s2);
+
+// The helper function for {ASSERT|EXPECT}_STRCASENE.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+GTEST_API_ AssertionResult CmpHelperSTRCASENE(const char* s1_expression,
+                                              const char* s2_expression,
+                                              const char* s1,
+                                              const char* s2);
+
+
+// Helper function for *_STREQ on wide strings.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+GTEST_API_ AssertionResult CmpHelperSTREQ(const char* expected_expression,
+                                          const char* actual_expression,
+                                          const wchar_t* expected,
+                                          const wchar_t* actual);
+
+// Helper function for *_STRNE on wide strings.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+GTEST_API_ AssertionResult CmpHelperSTRNE(const char* s1_expression,
+                                          const char* s2_expression,
+                                          const wchar_t* s1,
+                                          const wchar_t* s2);
+
+}  // namespace internal
+
+// IsSubstring() and IsNotSubstring() are intended to be used as the
+// first argument to {EXPECT,ASSERT}_PRED_FORMAT2(), not by
+// themselves.  They check whether needle is a substring of haystack
+// (NULL is considered a substring of itself only), and return an
+// appropriate error message when they fail.
+//
+// The {needle,haystack}_expr arguments are the stringified
+// expressions that generated the two real arguments.
+GTEST_API_ AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const char* needle, const char* haystack);
+GTEST_API_ AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const wchar_t* needle, const wchar_t* haystack);
+GTEST_API_ AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const char* needle, const char* haystack);
+GTEST_API_ AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const wchar_t* needle, const wchar_t* haystack);
+GTEST_API_ AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::string& needle, const ::std::string& haystack);
+GTEST_API_ AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::string& needle, const ::std::string& haystack);
+
+#if GTEST_HAS_STD_WSTRING
+GTEST_API_ AssertionResult IsSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::wstring& needle, const ::std::wstring& haystack);
+GTEST_API_ AssertionResult IsNotSubstring(
+    const char* needle_expr, const char* haystack_expr,
+    const ::std::wstring& needle, const ::std::wstring& haystack);
+#endif  // GTEST_HAS_STD_WSTRING
+
+namespace internal {
+
+// Helper template function for comparing floating-points.
+//
+// Template parameter:
+//
+//   RawType: the raw floating-point type (either float or double)
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+template 
+AssertionResult CmpHelperFloatingPointEQ(const char* expected_expression,
+                                         const char* actual_expression,
+                                         RawType expected,
+                                         RawType actual) {
+  const FloatingPoint lhs(expected), rhs(actual);
+
+  if (lhs.AlmostEquals(rhs)) {
+    return AssertionSuccess();
+  }
+
+  ::std::stringstream expected_ss;
+  expected_ss << std::setprecision(std::numeric_limits::digits10 + 2)
+              << expected;
+
+  ::std::stringstream actual_ss;
+  actual_ss << std::setprecision(std::numeric_limits::digits10 + 2)
+            << actual;
+
+  return EqFailure(expected_expression,
+                   actual_expression,
+                   StringStreamToString(&expected_ss),
+                   StringStreamToString(&actual_ss),
+                   false);
+}
+
+// Helper function for implementing ASSERT_NEAR.
+//
+// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
+GTEST_API_ AssertionResult DoubleNearPredFormat(const char* expr1,
+                                                const char* expr2,
+                                                const char* abs_error_expr,
+                                                double val1,
+                                                double val2,
+                                                double abs_error);
+
+// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
+// A class that enables one to stream messages to assertion macros
+class GTEST_API_ AssertHelper {
+ public:
+  // Constructor.
+  AssertHelper(TestPartResult::Type type,
+               const char* file,
+               int line,
+               const char* message);
+  ~AssertHelper();
+
+  // Message assignment is a semantic trick to enable assertion
+  // streaming; see the GTEST_MESSAGE_ macro below.
+  void operator=(const Message& message) const;
+
+ private:
+  // We put our data in a struct so that the size of the AssertHelper class can
+  // be as small as possible.  This is important because gcc is incapable of
+  // re-using stack space even for temporary variables, so every EXPECT_EQ
+  // reserves stack space for another AssertHelper.
+  struct AssertHelperData {
+    AssertHelperData(TestPartResult::Type t,
+                     const char* srcfile,
+                     int line_num,
+                     const char* msg)
+        : type(t), file(srcfile), line(line_num), message(msg) { }
+
+    TestPartResult::Type const type;
+    const char* const file;
+    int const line;
+    std::string const message;
+
+   private:
+    GTEST_DISALLOW_COPY_AND_ASSIGN_(AssertHelperData);
+  };
+
+  AssertHelperData* const data_;
+
+  GTEST_DISALLOW_COPY_AND_ASSIGN_(AssertHelper);
+};
+
+}  // namespace internal
+
+#if GTEST_HAS_PARAM_TEST
+// The pure interface class that all value-parameterized tests inherit from.
+// A value-parameterized class must inherit from both ::testing::Test and
+// ::testing::WithParamInterface. In most cases that just means inheriting
+// from ::testing::TestWithParam, but more complicated test hierarchies
+// may need to inherit from Test and WithParamInterface at different levels.
+//
+// This interface has support for accessing the test parameter value via
+// the GetParam() method.
+//
+// Use it with one of the parameter generator defining functions, like Range(),
+// Values(), ValuesIn(), Bool(), and Combine().
+//
+// class FooTest : public ::testing::TestWithParam {
+//  protected:
+//   FooTest() {
+//     // Can use GetParam() here.
+//   }
+//   virtual ~FooTest() {
+//     // Can use GetParam() here.
+//   }
+//   virtual void SetUp() {
+//     // Can use GetParam() here.
+//   }
+//   virtual void TearDown {
+//     // Can use GetParam() here.
+//   }
+// };
+// TEST_P(FooTest, DoesBar) {
+//   // Can use GetParam() method here.
+//   Foo foo;
+//   ASSERT_TRUE(foo.DoesBar(GetParam()));
+// }
+// INSTANTIATE_TEST_CASE_P(OneToTenRange, FooTest, ::testing::Range(1, 10));
+
+template 
+class WithParamInterface {
+ public:
+  typedef T ParamType;
+  virtual ~WithParamInterface() {}
+
+  // The current parameter value. Is also available in the test fixture's
+  // constructor. This member function is non-static, even though it only
+  // references static data, to reduce the opportunity for incorrect uses
+  // like writing 'WithParamInterface::GetParam()' for a test that
+  // uses a fixture whose parameter type is int.
+  const ParamType& GetParam() const {
+    GTEST_CHECK_(parameter_ != NULL)
+        << "GetParam() can only be called inside a value-parameterized test "
+        << "-- did you intend to write TEST_P instead of TEST_F?";
+    return *parameter_;
+  }
+
+ private:
+  // Sets parameter value. The caller is responsible for making sure the value
+  // remains alive and unchanged throughout the current test.
+  static void SetParam(const ParamType* parameter) {
+    parameter_ = parameter;
+  }
+
+  // Static value used for accessing parameter during a test lifetime.
+  static const ParamType* parameter_;
+
+  // TestClass must be a subclass of WithParamInterface and Test.
+  template  friend class internal::ParameterizedTestFactory;
+};
+
+template 
+const T* WithParamInterface::parameter_ = NULL;
+
+// Most value-parameterized classes can ignore the existence of
+// WithParamInterface, and can just inherit from ::testing::TestWithParam.
+
+template 
+class TestWithParam : public Test, public WithParamInterface {
+};
+
+#endif  // GTEST_HAS_PARAM_TEST
+
+// Macros for indicating success/failure in test code.
+
+// ADD_FAILURE unconditionally adds a failure to the current test.
+// SUCCEED generates a success - it doesn't automatically make the
+// current test successful, as a test is only successful when it has
+// no failure.
+//
+// EXPECT_* verifies that a certain condition is satisfied.  If not,
+// it behaves like ADD_FAILURE.  In particular:
+//
+//   EXPECT_TRUE  verifies that a Boolean condition is true.
+//   EXPECT_FALSE verifies that a Boolean condition is false.
+//
+// FAIL and ASSERT_* are similar to ADD_FAILURE and EXPECT_*, except
+// that they will also abort the current function on failure.  People
+// usually want the fail-fast behavior of FAIL and ASSERT_*, but those
+// writing data-driven tests often find themselves using ADD_FAILURE
+// and EXPECT_* more.
+
+// Generates a nonfatal failure with a generic message.
+#define ADD_FAILURE() GTEST_NONFATAL_FAILURE_("Failed")
+
+// Generates a nonfatal failure at the given source file location with
+// a generic message.
+#define ADD_FAILURE_AT(file, line) \
+  GTEST_MESSAGE_AT_(file, line, "Failed", \
+                    ::testing::TestPartResult::kNonFatalFailure)
+
+// Generates a fatal failure with a generic message.
+#define GTEST_FAIL() GTEST_FATAL_FAILURE_("Failed")
+
+// Define this macro to 1 to omit the definition of FAIL(), which is a
+// generic name and clashes with some other libraries.
+#if !GTEST_DONT_DEFINE_FAIL
+# define FAIL() GTEST_FAIL()
+#endif
+
+// Generates a success with a generic message.
+#define GTEST_SUCCEED() GTEST_SUCCESS_("Succeeded")
+
+// Define this macro to 1 to omit the definition of SUCCEED(), which
+// is a generic name and clashes with some other libraries.
+#if !GTEST_DONT_DEFINE_SUCCEED
+# define SUCCEED() GTEST_SUCCEED()
+#endif
+
+// Macros for testing exceptions.
+//
+//    * {ASSERT|EXPECT}_THROW(statement, expected_exception):
+//         Tests that the statement throws the expected exception.
+//    * {ASSERT|EXPECT}_NO_THROW(statement):
+//         Tests that the statement doesn't throw any exception.
+//    * {ASSERT|EXPECT}_ANY_THROW(statement):
+//         Tests that the statement throws an exception.
+
+#define EXPECT_THROW(statement, expected_exception) \
+  GTEST_TEST_THROW_(statement, expected_exception, GTEST_NONFATAL_FAILURE_)
+#define EXPECT_NO_THROW(statement) \
+  GTEST_TEST_NO_THROW_(statement, GTEST_NONFATAL_FAILURE_)
+#define EXPECT_ANY_THROW(statement) \
+  GTEST_TEST_ANY_THROW_(statement, GTEST_NONFATAL_FAILURE_)
+#define ASSERT_THROW(statement, expected_exception) \
+  GTEST_TEST_THROW_(statement, expected_exception, GTEST_FATAL_FAILURE_)
+#define ASSERT_NO_THROW(statement) \
+  GTEST_TEST_NO_THROW_(statement, GTEST_FATAL_FAILURE_)
+#define ASSERT_ANY_THROW(statement) \
+  GTEST_TEST_ANY_THROW_(statement, GTEST_FATAL_FAILURE_)
+
+// Boolean assertions. Condition can be either a Boolean expression or an
+// AssertionResult. For more information on how to use AssertionResult with
+// these macros see comments on that class.
+#define EXPECT_TRUE(condition) \
+  GTEST_TEST_BOOLEAN_(condition, #condition, false, true, \
+                      GTEST_NONFATAL_FAILURE_)
+#define EXPECT_FALSE(condition) \
+  GTEST_TEST_BOOLEAN_(!(condition), #condition, true, false, \
+                      GTEST_NONFATAL_FAILURE_)
+#define ASSERT_TRUE(condition) \
+  GTEST_TEST_BOOLEAN_(condition, #condition, false, true, \
+                      GTEST_FATAL_FAILURE_)
+#define ASSERT_FALSE(condition) \
+  GTEST_TEST_BOOLEAN_(!(condition), #condition, true, false, \
+                      GTEST_FATAL_FAILURE_)
+
+// Includes the auto-generated header that implements a family of
+// generic predicate assertion macros.
+// Copyright 2006, Google Inc.
+// All rights reserved.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+//     * Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//     * Redistributions in binary form must reproduce the above
+// copyright notice, this list of conditions and the following disclaimer
+// in the documentation and/or other materials provided with the
+// distribution.
+//     * Neither the name of Google Inc. nor the names of its
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
+// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
+// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
+// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
+// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
+// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
+// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
+// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+
+// This file is AUTOMATICALLY GENERATED on 10/31/2011 by command
+// 'gen_gtest_pred_impl.py 5'.  DO NOT EDIT BY HAND!
+//
+// Implements a family of generic predicate assertion macros.
+
+#ifndef GTEST_INCLUDE_GTEST_GTEST_PRED_IMPL_H_
+#define GTEST_INCLUDE_GTEST_GTEST_PRED_IMPL_H_
+
+// Makes sure this header is not included before gtest.h.
+#ifndef GTEST_INCLUDE_GTEST_GTEST_H_
+# error Do not include gtest_pred_impl.h directly.  Include gtest.h instead.
+#endif  // GTEST_INCLUDE_GTEST_GTEST_H_
+
+// This header implements a family of generic predicate assertion
+// macros:
+//
+//   ASSERT_PRED_FORMAT1(pred_format, v1)
+//   ASSERT_PRED_FORMAT2(pred_format, v1, v2)
+//   ...
+//
+// where pred_format is a function or functor that takes n (in the
+// case of ASSERT_PRED_FORMATn) values and their source expression
+// text, and returns a testing::AssertionResult.  See the definition
+// of ASSERT_EQ in gtest.h for an example.
+//
+// If you don't care about formatting, you can use the more
+// restrictive version:
+//
+//   ASSERT_PRED1(pred, v1)
+//   ASSERT_PRED2(pred, v1, v2)
+//   ...
+//
+// where pred is an n-ary function or functor that returns bool,
+// and the values v1, v2, ..., must support the << operator for
+// streaming to std::ostream.
+//
+// We also define the EXPECT_* variations.
+//
+// For now we only support predicates whose arity is at most 5.
+// Please email googletestframework@googlegroups.com if you need
+// support for higher arities.
+
+// GTEST_ASSERT_ is the basic statement to which all of the assertions
+// in this file reduce.  Don't use this in your code.
+
+#define GTEST_ASSERT_(expression, on_failure) \
+  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
+  if (const ::testing::AssertionResult gtest_ar = (expression)) \
+    ; \
+  else \
+    on_failure(gtest_ar.failure_message())
+
+
+// Helper function for implementing {EXPECT|ASSERT}_PRED1.  Don't use
+// this in your code.
+template 
+AssertionResult AssertPred1Helper(const char* pred_text,
+                                  const char* e1,
+                                  Pred pred,
+                                  const T1& v1) {
+  if (pred(v1)) return AssertionSuccess();
+
+  return AssertionFailure() << pred_text << "("
+                            << e1 << ") evaluates to false, where"
+                            << "\n" << e1 << " evaluates to " << v1;
+}
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT1.
+// Don't use this in your code.
+#define GTEST_PRED_FORMAT1_(pred_format, v1, on_failure)\
+  GTEST_ASSERT_(pred_format(#v1, v1), \
+                on_failure)
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED1.  Don't use
+// this in your code.
+#define GTEST_PRED1_(pred, v1, on_failure)\
+  GTEST_ASSERT_(::testing::AssertPred1Helper(#pred, \
+                                             #v1, \
+                                             pred, \
+                                             v1), on_failure)
+
+// Unary predicate assertion macros.
+#define EXPECT_PRED_FORMAT1(pred_format, v1) \
+  GTEST_PRED_FORMAT1_(pred_format, v1, GTEST_NONFATAL_FAILURE_)
+#define EXPECT_PRED1(pred, v1) \
+  GTEST_PRED1_(pred, v1, GTEST_NONFATAL_FAILURE_)
+#define ASSERT_PRED_FORMAT1(pred_format, v1) \
+  GTEST_PRED_FORMAT1_(pred_format, v1, GTEST_FATAL_FAILURE_)
+#define ASSERT_PRED1(pred, v1) \
+  GTEST_PRED1_(pred, v1, GTEST_FATAL_FAILURE_)
+
+
+
+// Helper function for implementing {EXPECT|ASSERT}_PRED2.  Don't use
+// this in your code.
+template 
+AssertionResult AssertPred2Helper(const char* pred_text,
+                                  const char* e1,
+                                  const char* e2,
+                                  Pred pred,
+                                  const T1& v1,
+                                  const T2& v2) {
+  if (pred(v1, v2)) return AssertionSuccess();
+
+  return AssertionFailure() << pred_text << "("
+                            << e1 << ", "
+                            << e2 << ") evaluates to false, where"
+                            << "\n" << e1 << " evaluates to " << v1
+                            << "\n" << e2 << " evaluates to " << v2;
+}
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT2.
+// Don't use this in your code.
+#define GTEST_PRED_FORMAT2_(pred_format, v1, v2, on_failure)\
+  GTEST_ASSERT_(pred_format(#v1, #v2, v1, v2), \
+                on_failure)
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED2.  Don't use
+// this in your code.
+#define GTEST_PRED2_(pred, v1, v2, on_failure)\
+  GTEST_ASSERT_(::testing::AssertPred2Helper(#pred, \
+                                             #v1, \
+                                             #v2, \
+                                             pred, \
+                                             v1, \
+                                             v2), on_failure)
+
+// Binary predicate assertion macros.
+#define EXPECT_PRED_FORMAT2(pred_format, v1, v2) \
+  GTEST_PRED_FORMAT2_(pred_format, v1, v2, GTEST_NONFATAL_FAILURE_)
+#define EXPECT_PRED2(pred, v1, v2) \
+  GTEST_PRED2_(pred, v1, v2, GTEST_NONFATAL_FAILURE_)
+#define ASSERT_PRED_FORMAT2(pred_format, v1, v2) \
+  GTEST_PRED_FORMAT2_(pred_format, v1, v2, GTEST_FATAL_FAILURE_)
+#define ASSERT_PRED2(pred, v1, v2) \
+  GTEST_PRED2_(pred, v1, v2, GTEST_FATAL_FAILURE_)
+
+
+
+// Helper function for implementing {EXPECT|ASSERT}_PRED3.  Don't use
+// this in your code.
+template 
+AssertionResult AssertPred3Helper(const char* pred_text,
+                                  const char* e1,
+                                  const char* e2,
+                                  const char* e3,
+                                  Pred pred,
+                                  const T1& v1,
+                                  const T2& v2,
+                                  const T3& v3) {
+  if (pred(v1, v2, v3)) return AssertionSuccess();
+
+  return AssertionFailure() << pred_text << "("
+                            << e1 << ", "
+                            << e2 << ", "
+                            << e3 << ") evaluates to false, where"
+                            << "\n" << e1 << " evaluates to " << v1
+                            << "\n" << e2 << " evaluates to " << v2
+                            << "\n" << e3 << " evaluates to " << v3;
+}
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT3.
+// Don't use this in your code.
+#define GTEST_PRED_FORMAT3_(pred_format, v1, v2, v3, on_failure)\
+  GTEST_ASSERT_(pred_format(#v1, #v2, #v3, v1, v2, v3), \
+                on_failure)
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED3.  Don't use
+// this in your code.
+#define GTEST_PRED3_(pred, v1, v2, v3, on_failure)\
+  GTEST_ASSERT_(::testing::AssertPred3Helper(#pred, \
+                                             #v1, \
+                                             #v2, \
+                                             #v3, \
+                                             pred, \
+                                             v1, \
+                                             v2, \
+                                             v3), on_failure)
+
+// Ternary predicate assertion macros.
+#define EXPECT_PRED_FORMAT3(pred_format, v1, v2, v3) \
+  GTEST_PRED_FORMAT3_(pred_format, v1, v2, v3, GTEST_NONFATAL_FAILURE_)
+#define EXPECT_PRED3(pred, v1, v2, v3) \
+  GTEST_PRED3_(pred, v1, v2, v3, GTEST_NONFATAL_FAILURE_)
+#define ASSERT_PRED_FORMAT3(pred_format, v1, v2, v3) \
+  GTEST_PRED_FORMAT3_(pred_format, v1, v2, v3, GTEST_FATAL_FAILURE_)
+#define ASSERT_PRED3(pred, v1, v2, v3) \
+  GTEST_PRED3_(pred, v1, v2, v3, GTEST_FATAL_FAILURE_)
+
+
+
+// Helper function for implementing {EXPECT|ASSERT}_PRED4.  Don't use
+// this in your code.
+template 
+AssertionResult AssertPred4Helper(const char* pred_text,
+                                  const char* e1,
+                                  const char* e2,
+                                  const char* e3,
+                                  const char* e4,
+                                  Pred pred,
+                                  const T1& v1,
+                                  const T2& v2,
+                                  const T3& v3,
+                                  const T4& v4) {
+  if (pred(v1, v2, v3, v4)) return AssertionSuccess();
+
+  return AssertionFailure() << pred_text << "("
+                            << e1 << ", "
+                            << e2 << ", "
+                            << e3 << ", "
+                            << e4 << ") evaluates to false, where"
+                            << "\n" << e1 << " evaluates to " << v1
+                            << "\n" << e2 << " evaluates to " << v2
+                            << "\n" << e3 << " evaluates to " << v3
+                            << "\n" << e4 << " evaluates to " << v4;
+}
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT4.
+// Don't use this in your code.
+#define GTEST_PRED_FORMAT4_(pred_format, v1, v2, v3, v4, on_failure)\
+  GTEST_ASSERT_(pred_format(#v1, #v2, #v3, #v4, v1, v2, v3, v4), \
+                on_failure)
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED4.  Don't use
+// this in your code.
+#define GTEST_PRED4_(pred, v1, v2, v3, v4, on_failure)\
+  GTEST_ASSERT_(::testing::AssertPred4Helper(#pred, \
+                                             #v1, \
+                                             #v2, \
+                                             #v3, \
+                                             #v4, \
+                                             pred, \
+                                             v1, \
+                                             v2, \
+                                             v3, \
+                                             v4), on_failure)
+
+// 4-ary predicate assertion macros.
+#define EXPECT_PRED_FORMAT4(pred_format, v1, v2, v3, v4) \
+  GTEST_PRED_FORMAT4_(pred_format, v1, v2, v3, v4, GTEST_NONFATAL_FAILURE_)
+#define EXPECT_PRED4(pred, v1, v2, v3, v4) \
+  GTEST_PRED4_(pred, v1, v2, v3, v4, GTEST_NONFATAL_FAILURE_)
+#define ASSERT_PRED_FORMAT4(pred_format, v1, v2, v3, v4) \
+  GTEST_PRED_FORMAT4_(pred_format, v1, v2, v3, v4, GTEST_FATAL_FAILURE_)
+#define ASSERT_PRED4(pred, v1, v2, v3, v4) \
+  GTEST_PRED4_(pred, v1, v2, v3, v4, GTEST_FATAL_FAILURE_)
+
+
+
+// Helper function for implementing {EXPECT|ASSERT}_PRED5.  Don't use
+// this in your code.
+template 
+AssertionResult AssertPred5Helper(const char* pred_text,
+                                  const char* e1,
+                                  const char* e2,
+                                  const char* e3,
+                                  const char* e4,
+                                  const char* e5,
+                                  Pred pred,
+                                  const T1& v1,
+                                  const T2& v2,
+                                  const T3& v3,
+                                  const T4& v4,
+                                  const T5& v5) {
+  if (pred(v1, v2, v3, v4, v5)) return AssertionSuccess();
+
+  return AssertionFailure() << pred_text << "("
+                            << e1 << ", "
+                            << e2 << ", "
+                            << e3 << ", "
+                            << e4 << ", "
+                            << e5 << ") evaluates to false, where"
+                            << "\n" << e1 << " evaluates to " << v1
+                            << "\n" << e2 << " evaluates to " << v2
+                            << "\n" << e3 << " evaluates to " << v3
+                            << "\n" << e4 << " evaluates to " << v4
+                            << "\n" << e5 << " evaluates to " << v5;
+}
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT5.
+// Don't use this in your code.
+#define GTEST_PRED_FORMAT5_(pred_format, v1, v2, v3, v4, v5, on_failure)\
+  GTEST_ASSERT_(pred_format(#v1, #v2, #v3, #v4, #v5, v1, v2, v3, v4, v5), \
+                on_failure)
+
+// Internal macro for implementing {EXPECT|ASSERT}_PRED5.  Don't use
+// this in your code.
+#define GTEST_PRED5_(pred, v1, v2, v3, v4, v5, on_failure)\
+  GTEST_ASSERT_(::testing::AssertPred5Helper(#pred, \
+                                             #v1, \
+                                             #v2, \
+                                             #v3, \
+                                             #v4, \
+                                             #v5, \
+                                             pred, \
+                                             v1, \
+                                             v2, \
+                                             v3, \
+                                             v4, \
+                                             v5), on_failure)
+
+// 5-ary predicate assertion macros.
+#define EXPECT_PRED_FORMAT5(pred_format, v1, v2, v3, v4, v5) \
+  GTEST_PRED_FORMAT5_(pred_format, v1, v2, v3, v4, v5, GTEST_NONFATAL_FAILURE_)
+#define EXPECT_PRED5(pred, v1, v2, v3, v4, v5) \
+  GTEST_PRED5_(pred, v1, v2, v3, v4, v5, GTEST_NONFATAL_FAILURE_)
+#define ASSERT_PRED_FORMAT5(pred_format, v1, v2, v3, v4, v5) \
+  GTEST_PRED_FORMAT5_(pred_format, v1, v2, v3, v4, v5, GTEST_FATAL_FAILURE_)
+#define ASSERT_PRED5(pred, v1, v2, v3, v4, v5) \
+  GTEST_PRED5_(pred, v1, v2, v3, v4, v5, GTEST_FATAL_FAILURE_)
+
+
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_PRED_IMPL_H_
+
+// Macros for testing equalities and inequalities.
+//
+//    * {ASSERT|EXPECT}_EQ(expected, actual): Tests that expected == actual
+//    * {ASSERT|EXPECT}_NE(v1, v2):           Tests that v1 != v2
+//    * {ASSERT|EXPECT}_LT(v1, v2):           Tests that v1 < v2
+//    * {ASSERT|EXPECT}_LE(v1, v2):           Tests that v1 <= v2
+//    * {ASSERT|EXPECT}_GT(v1, v2):           Tests that v1 > v2
+//    * {ASSERT|EXPECT}_GE(v1, v2):           Tests that v1 >= v2
+//
+// When they are not, Google Test prints both the tested expressions and
+// their actual values.  The values must be compatible built-in types,
+// or you will get a compiler error.  By "compatible" we mean that the
+// values can be compared by the respective operator.
+//
+// Note:
+//
+//   1. It is possible to make a user-defined type work with
+//   {ASSERT|EXPECT}_??(), but that requires overloading the
+//   comparison operators and is thus discouraged by the Google C++
+//   Usage Guide.  Therefore, you are advised to use the
+//   {ASSERT|EXPECT}_TRUE() macro to assert that two objects are
+//   equal.
+//
+//   2. The {ASSERT|EXPECT}_??() macros do pointer comparisons on
+//   pointers (in particular, C strings).  Therefore, if you use it
+//   with two C strings, you are testing how their locations in memory
+//   are related, not how their content is related.  To compare two C
+//   strings by content, use {ASSERT|EXPECT}_STR*().
+//
+//   3. {ASSERT|EXPECT}_EQ(expected, actual) is preferred to
+//   {ASSERT|EXPECT}_TRUE(expected == actual), as the former tells you
+//   what the actual value is when it fails, and similarly for the
+//   other comparisons.
+//
+//   4. Do not depend on the order in which {ASSERT|EXPECT}_??()
+//   evaluate their arguments, which is undefined.
+//
+//   5. These macros evaluate their arguments exactly once.
+//
+// Examples:
+//
+//   EXPECT_NE(5, Foo());
+//   EXPECT_EQ(NULL, a_pointer);
+//   ASSERT_LT(i, array_size);
+//   ASSERT_GT(records.size(), 0) << "There is no record left.";
+
+#define EXPECT_EQ(expected, actual) \
+  EXPECT_PRED_FORMAT2(::testing::internal:: \
+                      EqHelper::Compare, \
+                      expected, actual)
+#define EXPECT_NE(expected, actual) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperNE, expected, actual)
+#define EXPECT_LE(val1, val2) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperLE, val1, val2)
+#define EXPECT_LT(val1, val2) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperLT, val1, val2)
+#define EXPECT_GE(val1, val2) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperGE, val1, val2)
+#define EXPECT_GT(val1, val2) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperGT, val1, val2)
+
+#define GTEST_ASSERT_EQ(expected, actual) \
+  ASSERT_PRED_FORMAT2(::testing::internal:: \
+                      EqHelper::Compare, \
+                      expected, actual)
+#define GTEST_ASSERT_NE(val1, val2) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperNE, val1, val2)
+#define GTEST_ASSERT_LE(val1, val2) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperLE, val1, val2)
+#define GTEST_ASSERT_LT(val1, val2) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperLT, val1, val2)
+#define GTEST_ASSERT_GE(val1, val2) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperGE, val1, val2)
+#define GTEST_ASSERT_GT(val1, val2) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperGT, val1, val2)
+
+// Define macro GTEST_DONT_DEFINE_ASSERT_XY to 1 to omit the definition of
+// ASSERT_XY(), which clashes with some users' own code.
+
+#if !GTEST_DONT_DEFINE_ASSERT_EQ
+# define ASSERT_EQ(val1, val2) GTEST_ASSERT_EQ(val1, val2)
+#endif
+
+#if !GTEST_DONT_DEFINE_ASSERT_NE
+# define ASSERT_NE(val1, val2) GTEST_ASSERT_NE(val1, val2)
+#endif
+
+#if !GTEST_DONT_DEFINE_ASSERT_LE
+# define ASSERT_LE(val1, val2) GTEST_ASSERT_LE(val1, val2)
+#endif
+
+#if !GTEST_DONT_DEFINE_ASSERT_LT
+# define ASSERT_LT(val1, val2) GTEST_ASSERT_LT(val1, val2)
+#endif
+
+#if !GTEST_DONT_DEFINE_ASSERT_GE
+# define ASSERT_GE(val1, val2) GTEST_ASSERT_GE(val1, val2)
+#endif
+
+#if !GTEST_DONT_DEFINE_ASSERT_GT
+# define ASSERT_GT(val1, val2) GTEST_ASSERT_GT(val1, val2)
+#endif
+
+// C-string Comparisons.  All tests treat NULL and any non-NULL string
+// as different.  Two NULLs are equal.
+//
+//    * {ASSERT|EXPECT}_STREQ(s1, s2):     Tests that s1 == s2
+//    * {ASSERT|EXPECT}_STRNE(s1, s2):     Tests that s1 != s2
+//    * {ASSERT|EXPECT}_STRCASEEQ(s1, s2): Tests that s1 == s2, ignoring case
+//    * {ASSERT|EXPECT}_STRCASENE(s1, s2): Tests that s1 != s2, ignoring case
+//
+// For wide or narrow string objects, you can use the
+// {ASSERT|EXPECT}_??() macros.
+//
+// Don't depend on the order in which the arguments are evaluated,
+// which is undefined.
+//
+// These macros evaluate their arguments exactly once.
+
+#define EXPECT_STREQ(expected, actual) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTREQ, expected, actual)
+#define EXPECT_STRNE(s1, s2) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTRNE, s1, s2)
+#define EXPECT_STRCASEEQ(expected, actual) \
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASEEQ, expected, actual)
+#define EXPECT_STRCASENE(s1, s2)\
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASENE, s1, s2)
+
+#define ASSERT_STREQ(expected, actual) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTREQ, expected, actual)
+#define ASSERT_STRNE(s1, s2) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTRNE, s1, s2)
+#define ASSERT_STRCASEEQ(expected, actual) \
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASEEQ, expected, actual)
+#define ASSERT_STRCASENE(s1, s2)\
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASENE, s1, s2)
+
+// Macros for comparing floating-point numbers.
+//
+//    * {ASSERT|EXPECT}_FLOAT_EQ(expected, actual):
+//         Tests that two float values are almost equal.
+//    * {ASSERT|EXPECT}_DOUBLE_EQ(expected, actual):
+//         Tests that two double values are almost equal.
+//    * {ASSERT|EXPECT}_NEAR(v1, v2, abs_error):
+//         Tests that v1 and v2 are within the given distance to each other.
+//
+// Google Test uses ULP-based comparison to automatically pick a default
+// error bound that is appropriate for the operands.  See the
+// FloatingPoint template class in gtest-internal.h if you are
+// interested in the implementation details.
+
+#define EXPECT_FLOAT_EQ(expected, actual)\
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
+                      expected, actual)
+
+#define EXPECT_DOUBLE_EQ(expected, actual)\
+  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
+                      expected, actual)
+
+#define ASSERT_FLOAT_EQ(expected, actual)\
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
+                      expected, actual)
+
+#define ASSERT_DOUBLE_EQ(expected, actual)\
+  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
+                      expected, actual)
+
+#define EXPECT_NEAR(val1, val2, abs_error)\
+  EXPECT_PRED_FORMAT3(::testing::internal::DoubleNearPredFormat, \
+                      val1, val2, abs_error)
+
+#define ASSERT_NEAR(val1, val2, abs_error)\
+  ASSERT_PRED_FORMAT3(::testing::internal::DoubleNearPredFormat, \
+                      val1, val2, abs_error)
+
+// These predicate format functions work on floating-point values, and
+// can be used in {ASSERT|EXPECT}_PRED_FORMAT2*(), e.g.
+//
+//   EXPECT_PRED_FORMAT2(testing::DoubleLE, Foo(), 5.0);
+
+// Asserts that val1 is less than, or almost equal to, val2.  Fails
+// otherwise.  In particular, it fails if either val1 or val2 is NaN.
+GTEST_API_ AssertionResult FloatLE(const char* expr1, const char* expr2,
+                                   float val1, float val2);
+GTEST_API_ AssertionResult DoubleLE(const char* expr1, const char* expr2,
+                                    double val1, double val2);
+
+
+#if GTEST_OS_WINDOWS
+
+// Macros that test for HRESULT failure and success, these are only useful
+// on Windows, and rely on Windows SDK macros and APIs to compile.
+//
+//    * {ASSERT|EXPECT}_HRESULT_{SUCCEEDED|FAILED}(expr)
+//
+// When expr unexpectedly fails or succeeds, Google Test prints the
+// expected result and the actual result with both a human-readable
+// string representation of the error, if available, as well as the
+// hex result code.
+# define EXPECT_HRESULT_SUCCEEDED(expr) \
+    EXPECT_PRED_FORMAT1(::testing::internal::IsHRESULTSuccess, (expr))
+
+# define ASSERT_HRESULT_SUCCEEDED(expr) \
+    ASSERT_PRED_FORMAT1(::testing::internal::IsHRESULTSuccess, (expr))
+
+# define EXPECT_HRESULT_FAILED(expr) \
+    EXPECT_PRED_FORMAT1(::testing::internal::IsHRESULTFailure, (expr))
+
+# define ASSERT_HRESULT_FAILED(expr) \
+    ASSERT_PRED_FORMAT1(::testing::internal::IsHRESULTFailure, (expr))
+
+#endif  // GTEST_OS_WINDOWS
+
+// Macros that execute statement and check that it doesn't generate new fatal
+// failures in the current thread.
+//
+//   * {ASSERT|EXPECT}_NO_FATAL_FAILURE(statement);
+//
+// Examples:
+//
+//   EXPECT_NO_FATAL_FAILURE(Process());
+//   ASSERT_NO_FATAL_FAILURE(Process()) << "Process() failed";
+//
+#define ASSERT_NO_FATAL_FAILURE(statement) \
+    GTEST_TEST_NO_FATAL_FAILURE_(statement, GTEST_FATAL_FAILURE_)
+#define EXPECT_NO_FATAL_FAILURE(statement) \
+    GTEST_TEST_NO_FATAL_FAILURE_(statement, GTEST_NONFATAL_FAILURE_)
+
+// Causes a trace (including the source file path, the current line
+// number, and the given message) to be included in every test failure
+// message generated by code in the current scope.  The effect is
+// undone when the control leaves the current scope.
+//
+// The message argument can be anything streamable to std::ostream.
+//
+// In the implementation, we include the current line number as part
+// of the dummy variable name, thus allowing multiple SCOPED_TRACE()s
+// to appear in the same block - as long as they are on different
+// lines.
+#define SCOPED_TRACE(message) \
+  ::testing::internal::ScopedTrace GTEST_CONCAT_TOKEN_(gtest_trace_, __LINE__)(\
+    __FILE__, __LINE__, ::testing::Message() << (message))
+
+// Compile-time assertion for type equality.
+// StaticAssertTypeEq() compiles iff type1 and type2 are
+// the same type.  The value it returns is not interesting.
+//
+// Instead of making StaticAssertTypeEq a class template, we make it a
+// function template that invokes a helper class template.  This
+// prevents a user from misusing StaticAssertTypeEq by
+// defining objects of that type.
+//
+// CAVEAT:
+//
+// When used inside a method of a class template,
+// StaticAssertTypeEq() is effective ONLY IF the method is
+// instantiated.  For example, given:
+//
+//   template  class Foo {
+//    public:
+//     void Bar() { testing::StaticAssertTypeEq(); }
+//   };
+//
+// the code:
+//
+//   void Test1() { Foo foo; }
+//
+// will NOT generate a compiler error, as Foo::Bar() is never
+// actually instantiated.  Instead, you need:
+//
+//   void Test2() { Foo foo; foo.Bar(); }
+//
+// to cause a compiler error.
+template 
+bool StaticAssertTypeEq() {
+  (void)internal::StaticAssertTypeEqHelper();
+  return true;
+}
+
+// Defines a test.
+//
+// The first parameter is the name of the test case, and the second
+// parameter is the name of the test within the test case.
+//
+// The convention is to end the test case name with "Test".  For
+// example, a test case for the Foo class can be named FooTest.
+//
+// The user should put his test code between braces after using this
+// macro.  Example:
+//
+//   TEST(FooTest, InitializesCorrectly) {
+//     Foo foo;
+//     EXPECT_TRUE(foo.StatusIsOK());
+//   }
+
+// Note that we call GetTestTypeId() instead of GetTypeId<
+// ::testing::Test>() here to get the type ID of testing::Test.  This
+// is to work around a suspected linker bug when using Google Test as
+// a framework on Mac OS X.  The bug causes GetTypeId<
+// ::testing::Test>() to return different values depending on whether
+// the call is from the Google Test framework itself or from user test
+// code.  GetTestTypeId() is guaranteed to always return the same
+// value, as it always calls GetTypeId<>() from the Google Test
+// framework.
+#define GTEST_TEST(test_case_name, test_name)\
+  GTEST_TEST_(test_case_name, test_name, \
+              ::testing::Test, ::testing::internal::GetTestTypeId())
+
+// Define this macro to 1 to omit the definition of TEST(), which
+// is a generic name and clashes with some other libraries.
+#if !GTEST_DONT_DEFINE_TEST
+# define TEST(test_case_name, test_name) GTEST_TEST(test_case_name, test_name)
+#endif
+
+// Defines a test that uses a test fixture.
+//
+// The first parameter is the name of the test fixture class, which
+// also doubles as the test case name.  The second parameter is the
+// name of the test within the test case.
+//
+// A test fixture class must be declared earlier.  The user should put
+// his test code between braces after using this macro.  Example:
+//
+//   class FooTest : public testing::Test {
+//    protected:
+//     virtual void SetUp() { b_.AddElement(3); }
+//
+//     Foo a_;
+//     Foo b_;
+//   };
+//
+//   TEST_F(FooTest, InitializesCorrectly) {
+//     EXPECT_TRUE(a_.StatusIsOK());
+//   }
+//
+//   TEST_F(FooTest, ReturnsElementCountCorrectly) {
+//     EXPECT_EQ(0, a_.size());
+//     EXPECT_EQ(1, b_.size());
+//   }
+
+#define TEST_F(test_fixture, test_name)\
+  GTEST_TEST_(test_fixture, test_name, test_fixture, \
+              ::testing::internal::GetTypeId())
+
+}  // namespace testing
+
+// Use this function in main() to run all tests.  It returns 0 if all
+// tests are successful, or 1 otherwise.
+//
+// RUN_ALL_TESTS() should be invoked after the command line has been
+// parsed by InitGoogleTest().
+//
+// This function was formerly a macro; thus, it is in the global
+// namespace and has an all-caps name.
+int RUN_ALL_TESTS() GTEST_MUST_USE_RESULT_;
+
+inline int RUN_ALL_TESTS() {
+  return ::testing::UnitTest::GetInstance()->Run();
+}
+
+#endif  // GTEST_INCLUDE_GTEST_GTEST_H_

From 8431ca5fecbc26d7f23143c26599bc809e917565 Mon Sep 17 00:00:00 2001
From: Stan Moore 
Date: Mon, 31 Jul 2017 10:54:07 -0600
Subject: [PATCH 349/439] Remove tpls directory

---
 lib/kokkos/tpls/gtest/gtest/LICENSE           |    28 -
 lib/kokkos/tpls/gtest/gtest/README            |    13 -
 lib/kokkos/tpls/gtest/gtest/gtest-all.cc      |  9594 --------
 lib/kokkos/tpls/gtest/gtest/gtest-test-part.h |     1 -
 lib/kokkos/tpls/gtest/gtest/gtest.h           | 20065 ----------------
 5 files changed, 29701 deletions(-)
 delete mode 100644 lib/kokkos/tpls/gtest/gtest/LICENSE
 delete mode 100644 lib/kokkos/tpls/gtest/gtest/README
 delete mode 100644 lib/kokkos/tpls/gtest/gtest/gtest-all.cc
 delete mode 120000 lib/kokkos/tpls/gtest/gtest/gtest-test-part.h
 delete mode 100644 lib/kokkos/tpls/gtest/gtest/gtest.h

diff --git a/lib/kokkos/tpls/gtest/gtest/LICENSE b/lib/kokkos/tpls/gtest/gtest/LICENSE
deleted file mode 100644
index 1941a11f8c..0000000000
--- a/lib/kokkos/tpls/gtest/gtest/LICENSE
+++ /dev/null
@@ -1,28 +0,0 @@
-Copyright 2008, Google Inc.
-All rights reserved.
-
-Redistribution and use in source and binary forms, with or without
-modification, are permitted provided that the following conditions are
-met:
-
-    * Redistributions of source code must retain the above copyright
-notice, this list of conditions and the following disclaimer.
-    * Redistributions in binary form must reproduce the above
-copyright notice, this list of conditions and the following disclaimer
-in the documentation and/or other materials provided with the
-distribution.
-    * Neither the name of Google Inc. nor the names of its
-contributors may be used to endorse or promote products derived from
-this software without specific prior written permission.
-
-THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
diff --git a/lib/kokkos/tpls/gtest/gtest/README b/lib/kokkos/tpls/gtest/gtest/README
deleted file mode 100644
index 82964ecc32..0000000000
--- a/lib/kokkos/tpls/gtest/gtest/README
+++ /dev/null
@@ -1,13 +0,0 @@
-This is a fused source version of gtest 1.7.0. All that should be necessary to
-start using gtest in your package is to declare the dependency and include
-gtest/gtest.h.
-
-However, because some of the packages that are developed in Sierra do not use a
-fused source version of gtest we need to make it possible for them to build with
-this version as well as with their native build. To facilitate this we have
-created symlinks for the other gtest headers that they use to the fused source
-gtest.h. This will make it possible for them find the headers while still using
-the fuse source version. This should not have any ill effects since the header is
-protected and allows for only using the non-gtest.h headers in their files.
-
-
diff --git a/lib/kokkos/tpls/gtest/gtest/gtest-all.cc b/lib/kokkos/tpls/gtest/gtest/gtest-all.cc
deleted file mode 100644
index 538c78db93..0000000000
--- a/lib/kokkos/tpls/gtest/gtest/gtest-all.cc
+++ /dev/null
@@ -1,9594 +0,0 @@
-// Copyright 2008, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: mheule@google.com (Markus Heule)
-//
-// Google C++ Testing Framework (Google Test)
-//
-// Sometimes it's desirable to build Google Test by compiling a single file.
-// This file serves this purpose.
-
-// This line ensures that gtest.h can be compiled on its own, even
-// when it's fused.
-#include "gtest/gtest.h"
-
-// The following lines pull in the real gtest *.cc files.
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-//
-// The Google C++ Testing Framework (Google Test)
-
-// Copyright 2007, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-//
-// Utilities for testing Google Test itself and code that uses Google Test
-// (e.g. frameworks built on top of Google Test).
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_SPI_H_
-#define GTEST_INCLUDE_GTEST_GTEST_SPI_H_
-
-
-namespace testing {
-
-// This helper class can be used to mock out Google Test failure reporting
-// so that we can test Google Test or code that builds on Google Test.
-//
-// An object of this class appends a TestPartResult object to the
-// TestPartResultArray object given in the constructor whenever a Google Test
-// failure is reported. It can either intercept only failures that are
-// generated in the same thread that created this object or it can intercept
-// all generated failures. The scope of this mock object can be controlled with
-// the second argument to the two arguments constructor.
-class GTEST_API_ ScopedFakeTestPartResultReporter
-    : public TestPartResultReporterInterface {
- public:
-  // The two possible mocking modes of this object.
-  enum InterceptMode {
-    INTERCEPT_ONLY_CURRENT_THREAD,  // Intercepts only thread local failures.
-    INTERCEPT_ALL_THREADS           // Intercepts all failures.
-  };
-
-  // The c'tor sets this object as the test part result reporter used
-  // by Google Test.  The 'result' parameter specifies where to report the
-  // results. This reporter will only catch failures generated in the current
-  // thread. DEPRECATED
-  explicit ScopedFakeTestPartResultReporter(TestPartResultArray* result);
-
-  // Same as above, but you can choose the interception scope of this object.
-  ScopedFakeTestPartResultReporter(InterceptMode intercept_mode,
-                                   TestPartResultArray* result);
-
-  // The d'tor restores the previous test part result reporter.
-  virtual ~ScopedFakeTestPartResultReporter();
-
-  // Appends the TestPartResult object to the TestPartResultArray
-  // received in the constructor.
-  //
-  // This method is from the TestPartResultReporterInterface
-  // interface.
-  virtual void ReportTestPartResult(const TestPartResult& result);
- private:
-  void Init();
-
-  const InterceptMode intercept_mode_;
-  TestPartResultReporterInterface* old_reporter_;
-  TestPartResultArray* const result_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ScopedFakeTestPartResultReporter);
-};
-
-namespace internal {
-
-// A helper class for implementing EXPECT_FATAL_FAILURE() and
-// EXPECT_NONFATAL_FAILURE().  Its destructor verifies that the given
-// TestPartResultArray contains exactly one failure that has the given
-// type and contains the given substring.  If that's not the case, a
-// non-fatal failure will be generated.
-class GTEST_API_ SingleFailureChecker {
- public:
-  // The constructor remembers the arguments.
-  SingleFailureChecker(const TestPartResultArray* results,
-                       TestPartResult::Type type,
-                       const string& substr);
-  ~SingleFailureChecker();
- private:
-  const TestPartResultArray* const results_;
-  const TestPartResult::Type type_;
-  const string substr_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(SingleFailureChecker);
-};
-
-}  // namespace internal
-
-}  // namespace testing
-
-// A set of macros for testing Google Test assertions or code that's expected
-// to generate Google Test fatal failures.  It verifies that the given
-// statement will cause exactly one fatal Google Test failure with 'substr'
-// being part of the failure message.
-//
-// There are two different versions of this macro. EXPECT_FATAL_FAILURE only
-// affects and considers failures generated in the current thread and
-// EXPECT_FATAL_FAILURE_ON_ALL_THREADS does the same but for all threads.
-//
-// The verification of the assertion is done correctly even when the statement
-// throws an exception or aborts the current function.
-//
-// Known restrictions:
-//   - 'statement' cannot reference local non-static variables or
-//     non-static members of the current object.
-//   - 'statement' cannot return a value.
-//   - You cannot stream a failure message to this macro.
-//
-// Note that even though the implementations of the following two
-// macros are much alike, we cannot refactor them to use a common
-// helper macro, due to some peculiarity in how the preprocessor
-// works.  The AcceptsMacroThatExpandsToUnprotectedComma test in
-// gtest_unittest.cc will fail to compile if we do that.
-#define EXPECT_FATAL_FAILURE(statement, substr) \
-  do { \
-    class GTestExpectFatalFailureHelper {\
-     public:\
-      static void Execute() { statement; }\
-    };\
-    ::testing::TestPartResultArray gtest_failures;\
-    ::testing::internal::SingleFailureChecker gtest_checker(\
-        >est_failures, ::testing::TestPartResult::kFatalFailure, (substr));\
-    {\
-      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
-          ::testing::ScopedFakeTestPartResultReporter:: \
-          INTERCEPT_ONLY_CURRENT_THREAD, >est_failures);\
-      GTestExpectFatalFailureHelper::Execute();\
-    }\
-  } while (::testing::internal::AlwaysFalse())
-
-#define EXPECT_FATAL_FAILURE_ON_ALL_THREADS(statement, substr) \
-  do { \
-    class GTestExpectFatalFailureHelper {\
-     public:\
-      static void Execute() { statement; }\
-    };\
-    ::testing::TestPartResultArray gtest_failures;\
-    ::testing::internal::SingleFailureChecker gtest_checker(\
-        >est_failures, ::testing::TestPartResult::kFatalFailure, (substr));\
-    {\
-      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
-          ::testing::ScopedFakeTestPartResultReporter:: \
-          INTERCEPT_ALL_THREADS, >est_failures);\
-      GTestExpectFatalFailureHelper::Execute();\
-    }\
-  } while (::testing::internal::AlwaysFalse())
-
-// A macro for testing Google Test assertions or code that's expected to
-// generate Google Test non-fatal failures.  It asserts that the given
-// statement will cause exactly one non-fatal Google Test failure with 'substr'
-// being part of the failure message.
-//
-// There are two different versions of this macro. EXPECT_NONFATAL_FAILURE only
-// affects and considers failures generated in the current thread and
-// EXPECT_NONFATAL_FAILURE_ON_ALL_THREADS does the same but for all threads.
-//
-// 'statement' is allowed to reference local variables and members of
-// the current object.
-//
-// The verification of the assertion is done correctly even when the statement
-// throws an exception or aborts the current function.
-//
-// Known restrictions:
-//   - You cannot stream a failure message to this macro.
-//
-// Note that even though the implementations of the following two
-// macros are much alike, we cannot refactor them to use a common
-// helper macro, due to some peculiarity in how the preprocessor
-// works.  If we do that, the code won't compile when the user gives
-// EXPECT_NONFATAL_FAILURE() a statement that contains a macro that
-// expands to code containing an unprotected comma.  The
-// AcceptsMacroThatExpandsToUnprotectedComma test in gtest_unittest.cc
-// catches that.
-//
-// For the same reason, we have to write
-//   if (::testing::internal::AlwaysTrue()) { statement; }
-// instead of
-//   GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement)
-// to avoid an MSVC warning on unreachable code.
-#define EXPECT_NONFATAL_FAILURE(statement, substr) \
-  do {\
-    ::testing::TestPartResultArray gtest_failures;\
-    ::testing::internal::SingleFailureChecker gtest_checker(\
-        >est_failures, ::testing::TestPartResult::kNonFatalFailure, \
-        (substr));\
-    {\
-      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
-          ::testing::ScopedFakeTestPartResultReporter:: \
-          INTERCEPT_ONLY_CURRENT_THREAD, >est_failures);\
-      if (::testing::internal::AlwaysTrue()) { statement; }\
-    }\
-  } while (::testing::internal::AlwaysFalse())
-
-#define EXPECT_NONFATAL_FAILURE_ON_ALL_THREADS(statement, substr) \
-  do {\
-    ::testing::TestPartResultArray gtest_failures;\
-    ::testing::internal::SingleFailureChecker gtest_checker(\
-        >est_failures, ::testing::TestPartResult::kNonFatalFailure, \
-        (substr));\
-    {\
-      ::testing::ScopedFakeTestPartResultReporter gtest_reporter(\
-          ::testing::ScopedFakeTestPartResultReporter::INTERCEPT_ALL_THREADS, \
-          >est_failures);\
-      if (::testing::internal::AlwaysTrue()) { statement; }\
-    }\
-  } while (::testing::internal::AlwaysFalse())
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_SPI_H_
-
-#include 
-#include 
-#include 
-#include 
-#include 
-#include 
-#include 
-#include 
-
-#include 
-#include 
-#include 
-#include   // NOLINT
-#include 
-#include 
-
-#if GTEST_OS_LINUX
-
-// TODO(kenton@google.com): Use autoconf to detect availability of
-// gettimeofday().
-# define GTEST_HAS_GETTIMEOFDAY_ 1
-
-# include   // NOLINT
-# include   // NOLINT
-# include   // NOLINT
-// Declares vsnprintf().  This header is not available on Windows.
-# include   // NOLINT
-# include   // NOLINT
-# include   // NOLINT
-# include   // NOLINT
-# include 
-
-#elif GTEST_OS_SYMBIAN
-# define GTEST_HAS_GETTIMEOFDAY_ 1
-# include   // NOLINT
-
-#elif GTEST_OS_ZOS
-# define GTEST_HAS_GETTIMEOFDAY_ 1
-# include   // NOLINT
-
-// On z/OS we additionally need strings.h for strcasecmp.
-# include   // NOLINT
-
-#elif GTEST_OS_WINDOWS_MOBILE  // We are on Windows CE.
-
-# include   // NOLINT
-
-#elif GTEST_OS_WINDOWS  // We are on Windows proper.
-
-# include   // NOLINT
-# include   // NOLINT
-# include   // NOLINT
-# include   // NOLINT
-
-# if GTEST_OS_WINDOWS_MINGW
-// MinGW has gettimeofday() but not _ftime64().
-// TODO(kenton@google.com): Use autoconf to detect availability of
-//   gettimeofday().
-// TODO(kenton@google.com): There are other ways to get the time on
-//   Windows, like GetTickCount() or GetSystemTimeAsFileTime().  MinGW
-//   supports these.  consider using them instead.
-#  define GTEST_HAS_GETTIMEOFDAY_ 1
-#  include   // NOLINT
-# endif  // GTEST_OS_WINDOWS_MINGW
-
-// cpplint thinks that the header is already included, so we want to
-// silence it.
-# include   // NOLINT
-
-#else
-
-// Assume other platforms have gettimeofday().
-// TODO(kenton@google.com): Use autoconf to detect availability of
-//   gettimeofday().
-# define GTEST_HAS_GETTIMEOFDAY_ 1
-
-// cpplint thinks that the header is already included, so we want to
-// silence it.
-# include   // NOLINT
-# include   // NOLINT
-
-#endif  // GTEST_OS_LINUX
-
-#if GTEST_HAS_EXCEPTIONS
-# include 
-#endif
-
-#if GTEST_CAN_STREAM_RESULTS_
-# include   // NOLINT
-# include   // NOLINT
-#endif
-
-// Indicates that this translation unit is part of Google Test's
-// implementation.  It must come before gtest-internal-inl.h is
-// included, or there will be a compiler error.  This trick is to
-// prevent a user from accidentally including gtest-internal-inl.h in
-// his code.
-#define GTEST_IMPLEMENTATION_ 1
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-
-// Utility functions and classes used by the Google C++ testing framework.
-//
-// Author: wan@google.com (Zhanyong Wan)
-//
-// This file contains purely Google Test's internal implementation.  Please
-// DO NOT #INCLUDE IT IN A USER PROGRAM.
-
-#ifndef GTEST_SRC_GTEST_INTERNAL_INL_H_
-#define GTEST_SRC_GTEST_INTERNAL_INL_H_
-
-// GTEST_IMPLEMENTATION_ is defined to 1 iff the current translation unit is
-// part of Google Test's implementation; otherwise it's undefined.
-#if !GTEST_IMPLEMENTATION_
-// A user is trying to include this from his code - just say no.
-# error "gtest-internal-inl.h is part of Google Test's internal implementation."
-# error "It must not be included except by Google Test itself."
-#endif  // GTEST_IMPLEMENTATION_
-
-#ifndef _WIN32_WCE
-# include 
-#endif  // !_WIN32_WCE
-#include 
-#include   // For strtoll/_strtoul64/malloc/free.
-#include   // For memmove.
-
-#include 
-#include 
-#include 
-
-
-#if GTEST_CAN_STREAM_RESULTS_
-# include   // NOLINT
-# include   // NOLINT
-#endif
-
-#if GTEST_OS_WINDOWS
-# include   // NOLINT
-#endif  // GTEST_OS_WINDOWS
-
-
-namespace testing {
-
-// Declares the flags.
-//
-// We don't want the users to modify this flag in the code, but want
-// Google Test's own unit tests to be able to access it. Therefore we
-// declare it here as opposed to in gtest.h.
-GTEST_DECLARE_bool_(death_test_use_fork);
-
-namespace internal {
-
-// The value of GetTestTypeId() as seen from within the Google Test
-// library.  This is solely for testing GetTestTypeId().
-GTEST_API_ extern const TypeId kTestTypeIdInGoogleTest;
-
-// Names of the flags (needed for parsing Google Test flags).
-const char kAlsoRunDisabledTestsFlag[] = "also_run_disabled_tests";
-const char kBreakOnFailureFlag[] = "break_on_failure";
-const char kCatchExceptionsFlag[] = "catch_exceptions";
-const char kColorFlag[] = "color";
-const char kFilterFlag[] = "filter";
-const char kListTestsFlag[] = "list_tests";
-const char kOutputFlag[] = "output";
-const char kPrintTimeFlag[] = "print_time";
-const char kRandomSeedFlag[] = "random_seed";
-const char kRepeatFlag[] = "repeat";
-const char kShuffleFlag[] = "shuffle";
-const char kStackTraceDepthFlag[] = "stack_trace_depth";
-const char kStreamResultToFlag[] = "stream_result_to";
-const char kThrowOnFailureFlag[] = "throw_on_failure";
-
-// A valid random seed must be in [1, kMaxRandomSeed].
-const int kMaxRandomSeed = 99999;
-
-// g_help_flag is true iff the --help flag or an equivalent form is
-// specified on the command line.
-GTEST_API_ extern bool g_help_flag;
-
-// Returns the current time in milliseconds.
-GTEST_API_ TimeInMillis GetTimeInMillis();
-
-// Returns true iff Google Test should use colors in the output.
-GTEST_API_ bool ShouldUseColor(bool stdout_is_tty);
-
-// Formats the given time in milliseconds as seconds.
-GTEST_API_ std::string FormatTimeInMillisAsSeconds(TimeInMillis ms);
-
-// Converts the given time in milliseconds to a date string in the ISO 8601
-// format, without the timezone information.  N.B.: due to the use the
-// non-reentrant localtime() function, this function is not thread safe.  Do
-// not use it in any code that can be called from multiple threads.
-GTEST_API_ std::string FormatEpochTimeInMillisAsIso8601(TimeInMillis ms);
-
-// Parses a string for an Int32 flag, in the form of "--flag=value".
-//
-// On success, stores the value of the flag in *value, and returns
-// true.  On failure, returns false without changing *value.
-GTEST_API_ bool ParseInt32Flag(
-    const char* str, const char* flag, Int32* value);
-
-// Returns a random seed in range [1, kMaxRandomSeed] based on the
-// given --gtest_random_seed flag value.
-inline int GetRandomSeedFromFlag(Int32 random_seed_flag) {
-  const unsigned int raw_seed = (random_seed_flag == 0) ?
-      static_cast(GetTimeInMillis()) :
-      static_cast(random_seed_flag);
-
-  // Normalizes the actual seed to range [1, kMaxRandomSeed] such that
-  // it's easy to type.
-  const int normalized_seed =
-      static_cast((raw_seed - 1U) %
-                       static_cast(kMaxRandomSeed)) + 1;
-  return normalized_seed;
-}
-
-// Returns the first valid random seed after 'seed'.  The behavior is
-// undefined if 'seed' is invalid.  The seed after kMaxRandomSeed is
-// considered to be 1.
-inline int GetNextRandomSeed(int seed) {
-  GTEST_CHECK_(1 <= seed && seed <= kMaxRandomSeed)
-      << "Invalid random seed " << seed << " - must be in [1, "
-      << kMaxRandomSeed << "].";
-  const int next_seed = seed + 1;
-  return (next_seed > kMaxRandomSeed) ? 1 : next_seed;
-}
-
-// This class saves the values of all Google Test flags in its c'tor, and
-// restores them in its d'tor.
-class GTestFlagSaver {
- public:
-  // The c'tor.
-  GTestFlagSaver() {
-    also_run_disabled_tests_ = GTEST_FLAG(also_run_disabled_tests);
-    break_on_failure_ = GTEST_FLAG(break_on_failure);
-    catch_exceptions_ = GTEST_FLAG(catch_exceptions);
-    color_ = GTEST_FLAG(color);
-    death_test_style_ = GTEST_FLAG(death_test_style);
-    death_test_use_fork_ = GTEST_FLAG(death_test_use_fork);
-    filter_ = GTEST_FLAG(filter);
-    internal_run_death_test_ = GTEST_FLAG(internal_run_death_test);
-    list_tests_ = GTEST_FLAG(list_tests);
-    output_ = GTEST_FLAG(output);
-    print_time_ = GTEST_FLAG(print_time);
-    random_seed_ = GTEST_FLAG(random_seed);
-    repeat_ = GTEST_FLAG(repeat);
-    shuffle_ = GTEST_FLAG(shuffle);
-    stack_trace_depth_ = GTEST_FLAG(stack_trace_depth);
-    stream_result_to_ = GTEST_FLAG(stream_result_to);
-    throw_on_failure_ = GTEST_FLAG(throw_on_failure);
-  }
-
-  // The d'tor is not virtual.  DO NOT INHERIT FROM THIS CLASS.
-  ~GTestFlagSaver() {
-    GTEST_FLAG(also_run_disabled_tests) = also_run_disabled_tests_;
-    GTEST_FLAG(break_on_failure) = break_on_failure_;
-    GTEST_FLAG(catch_exceptions) = catch_exceptions_;
-    GTEST_FLAG(color) = color_;
-    GTEST_FLAG(death_test_style) = death_test_style_;
-    GTEST_FLAG(death_test_use_fork) = death_test_use_fork_;
-    GTEST_FLAG(filter) = filter_;
-    GTEST_FLAG(internal_run_death_test) = internal_run_death_test_;
-    GTEST_FLAG(list_tests) = list_tests_;
-    GTEST_FLAG(output) = output_;
-    GTEST_FLAG(print_time) = print_time_;
-    GTEST_FLAG(random_seed) = random_seed_;
-    GTEST_FLAG(repeat) = repeat_;
-    GTEST_FLAG(shuffle) = shuffle_;
-    GTEST_FLAG(stack_trace_depth) = stack_trace_depth_;
-    GTEST_FLAG(stream_result_to) = stream_result_to_;
-    GTEST_FLAG(throw_on_failure) = throw_on_failure_;
-  }
-
- private:
-  // Fields for saving the original values of flags.
-  bool also_run_disabled_tests_;
-  bool break_on_failure_;
-  bool catch_exceptions_;
-  std::string color_;
-  std::string death_test_style_;
-  bool death_test_use_fork_;
-  std::string filter_;
-  std::string internal_run_death_test_;
-  bool list_tests_;
-  std::string output_;
-  bool print_time_;
-  internal::Int32 random_seed_;
-  internal::Int32 repeat_;
-  bool shuffle_;
-  internal::Int32 stack_trace_depth_;
-  std::string stream_result_to_;
-  bool throw_on_failure_;
-} GTEST_ATTRIBUTE_UNUSED_;
-
-// Converts a Unicode code point to a narrow string in UTF-8 encoding.
-// code_point parameter is of type UInt32 because wchar_t may not be
-// wide enough to contain a code point.
-// If the code_point is not a valid Unicode code point
-// (i.e. outside of Unicode range U+0 to U+10FFFF) it will be converted
-// to "(Invalid Unicode 0xXXXXXXXX)".
-GTEST_API_ std::string CodePointToUtf8(UInt32 code_point);
-
-// Converts a wide string to a narrow string in UTF-8 encoding.
-// The wide string is assumed to have the following encoding:
-//   UTF-16 if sizeof(wchar_t) == 2 (on Windows, Cygwin, Symbian OS)
-//   UTF-32 if sizeof(wchar_t) == 4 (on Linux)
-// Parameter str points to a null-terminated wide string.
-// Parameter num_chars may additionally limit the number
-// of wchar_t characters processed. -1 is used when the entire string
-// should be processed.
-// If the string contains code points that are not valid Unicode code points
-// (i.e. outside of Unicode range U+0 to U+10FFFF) they will be output
-// as '(Invalid Unicode 0xXXXXXXXX)'. If the string is in UTF16 encoding
-// and contains invalid UTF-16 surrogate pairs, values in those pairs
-// will be encoded as individual Unicode characters from Basic Normal Plane.
-GTEST_API_ std::string WideStringToUtf8(const wchar_t* str, int num_chars);
-
-// Reads the GTEST_SHARD_STATUS_FILE environment variable, and creates the file
-// if the variable is present. If a file already exists at this location, this
-// function will write over it. If the variable is present, but the file cannot
-// be created, prints an error and exits.
-void WriteToShardStatusFileIfNeeded();
-
-// Checks whether sharding is enabled by examining the relevant
-// environment variable values. If the variables are present,
-// but inconsistent (e.g., shard_index >= total_shards), prints
-// an error and exits. If in_subprocess_for_death_test, sharding is
-// disabled because it must only be applied to the original test
-// process. Otherwise, we could filter out death tests we intended to execute.
-GTEST_API_ bool ShouldShard(const char* total_shards_str,
-                            const char* shard_index_str,
-                            bool in_subprocess_for_death_test);
-
-// Parses the environment variable var as an Int32. If it is unset,
-// returns default_val. If it is not an Int32, prints an error and
-// and aborts.
-GTEST_API_ Int32 Int32FromEnvOrDie(const char* env_var, Int32 default_val);
-
-// Given the total number of shards, the shard index, and the test id,
-// returns true iff the test should be run on this shard. The test id is
-// some arbitrary but unique non-negative integer assigned to each test
-// method. Assumes that 0 <= shard_index < total_shards.
-GTEST_API_ bool ShouldRunTestOnShard(
-    int total_shards, int shard_index, int test_id);
-
-// STL container utilities.
-
-// Returns the number of elements in the given container that satisfy
-// the given predicate.
-template 
-inline int CountIf(const Container& c, Predicate predicate) {
-  // Implemented as an explicit loop since std::count_if() in libCstd on
-  // Solaris has a non-standard signature.
-  int count = 0;
-  for (typename Container::const_iterator it = c.begin(); it != c.end(); ++it) {
-    if (predicate(*it))
-      ++count;
-  }
-  return count;
-}
-
-// Applies a function/functor to each element in the container.
-template 
-void ForEach(const Container& c, Functor functor) {
-  std::for_each(c.begin(), c.end(), functor);
-}
-
-// Returns the i-th element of the vector, or default_value if i is not
-// in range [0, v.size()).
-template 
-inline E GetElementOr(const std::vector& v, int i, E default_value) {
-  return (i < 0 || i >= static_cast(v.size())) ? default_value : v[i];
-}
-
-// Performs an in-place shuffle of a range of the vector's elements.
-// 'begin' and 'end' are element indices as an STL-style range;
-// i.e. [begin, end) are shuffled, where 'end' == size() means to
-// shuffle to the end of the vector.
-template 
-void ShuffleRange(internal::Random* random, int begin, int end,
-                  std::vector* v) {
-  const int size = static_cast(v->size());
-  GTEST_CHECK_(0 <= begin && begin <= size)
-      << "Invalid shuffle range start " << begin << ": must be in range [0, "
-      << size << "].";
-  GTEST_CHECK_(begin <= end && end <= size)
-      << "Invalid shuffle range finish " << end << ": must be in range ["
-      << begin << ", " << size << "].";
-
-  // Fisher-Yates shuffle, from
-  // http://en.wikipedia.org/wiki/Fisher-Yates_shuffle
-  for (int range_width = end - begin; range_width >= 2; range_width--) {
-    const int last_in_range = begin + range_width - 1;
-    const int selected = begin + random->Generate(range_width);
-    std::swap((*v)[selected], (*v)[last_in_range]);
-  }
-}
-
-// Performs an in-place shuffle of the vector's elements.
-template 
-inline void Shuffle(internal::Random* random, std::vector* v) {
-  ShuffleRange(random, 0, static_cast(v->size()), v);
-}
-
-// A function for deleting an object.  Handy for being used as a
-// functor.
-template 
-static void Delete(T* x) {
-  delete x;
-}
-
-// A predicate that checks the key of a TestProperty against a known key.
-//
-// TestPropertyKeyIs is copyable.
-class TestPropertyKeyIs {
- public:
-  // Constructor.
-  //
-  // TestPropertyKeyIs has NO default constructor.
-  explicit TestPropertyKeyIs(const std::string& key) : key_(key) {}
-
-  // Returns true iff the test name of test property matches on key_.
-  bool operator()(const TestProperty& test_property) const {
-    return test_property.key() == key_;
-  }
-
- private:
-  std::string key_;
-};
-
-// Class UnitTestOptions.
-//
-// This class contains functions for processing options the user
-// specifies when running the tests.  It has only static members.
-//
-// In most cases, the user can specify an option using either an
-// environment variable or a command line flag.  E.g. you can set the
-// test filter using either GTEST_FILTER or --gtest_filter.  If both
-// the variable and the flag are present, the latter overrides the
-// former.
-class GTEST_API_ UnitTestOptions {
- public:
-  // Functions for processing the gtest_output flag.
-
-  // Returns the output format, or "" for normal printed output.
-  static std::string GetOutputFormat();
-
-  // Returns the absolute path of the requested output file, or the
-  // default (test_detail.xml in the original working directory) if
-  // none was explicitly specified.
-  static std::string GetAbsolutePathToOutputFile();
-
-  // Functions for processing the gtest_filter flag.
-
-  // Returns true iff the wildcard pattern matches the string.  The
-  // first ':' or '\0' character in pattern marks the end of it.
-  //
-  // This recursive algorithm isn't very efficient, but is clear and
-  // works well enough for matching test names, which are short.
-  static bool PatternMatchesString(const char *pattern, const char *str);
-
-  // Returns true iff the user-specified filter matches the test case
-  // name and the test name.
-  static bool FilterMatchesTest(const std::string &test_case_name,
-                                const std::string &test_name);
-
-#if GTEST_OS_WINDOWS
-  // Function for supporting the gtest_catch_exception flag.
-
-  // Returns EXCEPTION_EXECUTE_HANDLER if Google Test should handle the
-  // given SEH exception, or EXCEPTION_CONTINUE_SEARCH otherwise.
-  // This function is useful as an __except condition.
-  static int GTestShouldProcessSEH(DWORD exception_code);
-#endif  // GTEST_OS_WINDOWS
-
-  // Returns true if "name" matches the ':' separated list of glob-style
-  // filters in "filter".
-  static bool MatchesFilter(const std::string& name, const char* filter);
-};
-
-// Returns the current application's name, removing directory path if that
-// is present.  Used by UnitTestOptions::GetOutputFile.
-GTEST_API_ FilePath GetCurrentExecutableName();
-
-// The role interface for getting the OS stack trace as a string.
-class OsStackTraceGetterInterface {
- public:
-  OsStackTraceGetterInterface() {}
-  virtual ~OsStackTraceGetterInterface() {}
-
-  // Returns the current OS stack trace as an std::string.  Parameters:
-  //
-  //   max_depth  - the maximum number of stack frames to be included
-  //                in the trace.
-  //   skip_count - the number of top frames to be skipped; doesn't count
-  //                against max_depth.
-  virtual string CurrentStackTrace(int max_depth, int skip_count) = 0;
-
-  // UponLeavingGTest() should be called immediately before Google Test calls
-  // user code. It saves some information about the current stack that
-  // CurrentStackTrace() will use to find and hide Google Test stack frames.
-  virtual void UponLeavingGTest() = 0;
-
- private:
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(OsStackTraceGetterInterface);
-};
-
-// A working implementation of the OsStackTraceGetterInterface interface.
-class OsStackTraceGetter : public OsStackTraceGetterInterface {
- public:
-  OsStackTraceGetter() : caller_frame_(NULL) {}
-
-  virtual string CurrentStackTrace(int max_depth, int skip_count)
-      GTEST_LOCK_EXCLUDED_(mutex_);
-
-  virtual void UponLeavingGTest() GTEST_LOCK_EXCLUDED_(mutex_);
-
-  // This string is inserted in place of stack frames that are part of
-  // Google Test's implementation.
-  static const char* const kElidedFramesMarker;
-
- private:
-  Mutex mutex_;  // protects all internal state
-
-  // We save the stack frame below the frame that calls user code.
-  // We do this because the address of the frame immediately below
-  // the user code changes between the call to UponLeavingGTest()
-  // and any calls to CurrentStackTrace() from within the user code.
-  void* caller_frame_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(OsStackTraceGetter);
-};
-
-// Information about a Google Test trace point.
-struct TraceInfo {
-  const char* file;
-  int line;
-  std::string message;
-};
-
-// This is the default global test part result reporter used in UnitTestImpl.
-// This class should only be used by UnitTestImpl.
-class DefaultGlobalTestPartResultReporter
-  : public TestPartResultReporterInterface {
- public:
-  explicit DefaultGlobalTestPartResultReporter(UnitTestImpl* unit_test);
-  // Implements the TestPartResultReporterInterface. Reports the test part
-  // result in the current test.
-  virtual void ReportTestPartResult(const TestPartResult& result);
-
- private:
-  UnitTestImpl* const unit_test_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(DefaultGlobalTestPartResultReporter);
-};
-
-// This is the default per thread test part result reporter used in
-// UnitTestImpl. This class should only be used by UnitTestImpl.
-class DefaultPerThreadTestPartResultReporter
-    : public TestPartResultReporterInterface {
- public:
-  explicit DefaultPerThreadTestPartResultReporter(UnitTestImpl* unit_test);
-  // Implements the TestPartResultReporterInterface. The implementation just
-  // delegates to the current global test part result reporter of *unit_test_.
-  virtual void ReportTestPartResult(const TestPartResult& result);
-
- private:
-  UnitTestImpl* const unit_test_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(DefaultPerThreadTestPartResultReporter);
-};
-
-// The private implementation of the UnitTest class.  We don't protect
-// the methods under a mutex, as this class is not accessible by a
-// user and the UnitTest class that delegates work to this class does
-// proper locking.
-class GTEST_API_ UnitTestImpl {
- public:
-  explicit UnitTestImpl(UnitTest* parent);
-  virtual ~UnitTestImpl();
-
-  // There are two different ways to register your own TestPartResultReporter.
-  // You can register your own repoter to listen either only for test results
-  // from the current thread or for results from all threads.
-  // By default, each per-thread test result repoter just passes a new
-  // TestPartResult to the global test result reporter, which registers the
-  // test part result for the currently running test.
-
-  // Returns the global test part result reporter.
-  TestPartResultReporterInterface* GetGlobalTestPartResultReporter();
-
-  // Sets the global test part result reporter.
-  void SetGlobalTestPartResultReporter(
-      TestPartResultReporterInterface* reporter);
-
-  // Returns the test part result reporter for the current thread.
-  TestPartResultReporterInterface* GetTestPartResultReporterForCurrentThread();
-
-  // Sets the test part result reporter for the current thread.
-  void SetTestPartResultReporterForCurrentThread(
-      TestPartResultReporterInterface* reporter);
-
-  // Gets the number of successful test cases.
-  int successful_test_case_count() const;
-
-  // Gets the number of failed test cases.
-  int failed_test_case_count() const;
-
-  // Gets the number of all test cases.
-  int total_test_case_count() const;
-
-  // Gets the number of all test cases that contain at least one test
-  // that should run.
-  int test_case_to_run_count() const;
-
-  // Gets the number of successful tests.
-  int successful_test_count() const;
-
-  // Gets the number of failed tests.
-  int failed_test_count() const;
-
-  // Gets the number of disabled tests that will be reported in the XML report.
-  int reportable_disabled_test_count() const;
-
-  // Gets the number of disabled tests.
-  int disabled_test_count() const;
-
-  // Gets the number of tests to be printed in the XML report.
-  int reportable_test_count() const;
-
-  // Gets the number of all tests.
-  int total_test_count() const;
-
-  // Gets the number of tests that should run.
-  int test_to_run_count() const;
-
-  // Gets the time of the test program start, in ms from the start of the
-  // UNIX epoch.
-  TimeInMillis start_timestamp() const { return start_timestamp_; }
-
-  // Gets the elapsed time, in milliseconds.
-  TimeInMillis elapsed_time() const { return elapsed_time_; }
-
-  // Returns true iff the unit test passed (i.e. all test cases passed).
-  bool Passed() const { return !Failed(); }
-
-  // Returns true iff the unit test failed (i.e. some test case failed
-  // or something outside of all tests failed).
-  bool Failed() const {
-    return failed_test_case_count() > 0 || ad_hoc_test_result()->Failed();
-  }
-
-  // Gets the i-th test case among all the test cases. i can range from 0 to
-  // total_test_case_count() - 1. If i is not in that range, returns NULL.
-  const TestCase* GetTestCase(int i) const {
-    const int index = GetElementOr(test_case_indices_, i, -1);
-    return index < 0 ? NULL : test_cases_[i];
-  }
-
-  // Gets the i-th test case among all the test cases. i can range from 0 to
-  // total_test_case_count() - 1. If i is not in that range, returns NULL.
-  TestCase* GetMutableTestCase(int i) {
-    const int index = GetElementOr(test_case_indices_, i, -1);
-    return index < 0 ? NULL : test_cases_[index];
-  }
-
-  // Provides access to the event listener list.
-  TestEventListeners* listeners() { return &listeners_; }
-
-  // Returns the TestResult for the test that's currently running, or
-  // the TestResult for the ad hoc test if no test is running.
-  TestResult* current_test_result();
-
-  // Returns the TestResult for the ad hoc test.
-  const TestResult* ad_hoc_test_result() const { return &ad_hoc_test_result_; }
-
-  // Sets the OS stack trace getter.
-  //
-  // Does nothing if the input and the current OS stack trace getter
-  // are the same; otherwise, deletes the old getter and makes the
-  // input the current getter.
-  void set_os_stack_trace_getter(OsStackTraceGetterInterface* getter);
-
-  // Returns the current OS stack trace getter if it is not NULL;
-  // otherwise, creates an OsStackTraceGetter, makes it the current
-  // getter, and returns it.
-  OsStackTraceGetterInterface* os_stack_trace_getter();
-
-  // Returns the current OS stack trace as an std::string.
-  //
-  // The maximum number of stack frames to be included is specified by
-  // the gtest_stack_trace_depth flag.  The skip_count parameter
-  // specifies the number of top frames to be skipped, which doesn't
-  // count against the number of frames to be included.
-  //
-  // For example, if Foo() calls Bar(), which in turn calls
-  // CurrentOsStackTraceExceptTop(1), Foo() will be included in the
-  // trace but Bar() and CurrentOsStackTraceExceptTop() won't.
-  std::string CurrentOsStackTraceExceptTop(int skip_count) GTEST_NO_INLINE_;
-
-  // Finds and returns a TestCase with the given name.  If one doesn't
-  // exist, creates one and returns it.
-  //
-  // Arguments:
-  //
-  //   test_case_name: name of the test case
-  //   type_param:     the name of the test's type parameter, or NULL if
-  //                   this is not a typed or a type-parameterized test.
-  //   set_up_tc:      pointer to the function that sets up the test case
-  //   tear_down_tc:   pointer to the function that tears down the test case
-  TestCase* GetTestCase(const char* test_case_name,
-                        const char* type_param,
-                        Test::SetUpTestCaseFunc set_up_tc,
-                        Test::TearDownTestCaseFunc tear_down_tc);
-
-  // Adds a TestInfo to the unit test.
-  //
-  // Arguments:
-  //
-  //   set_up_tc:    pointer to the function that sets up the test case
-  //   tear_down_tc: pointer to the function that tears down the test case
-  //   test_info:    the TestInfo object
-  void AddTestInfo(Test::SetUpTestCaseFunc set_up_tc,
-                   Test::TearDownTestCaseFunc tear_down_tc,
-                   TestInfo* test_info) {
-    // In order to support thread-safe death tests, we need to
-    // remember the original working directory when the test program
-    // was first invoked.  We cannot do this in RUN_ALL_TESTS(), as
-    // the user may have changed the current directory before calling
-    // RUN_ALL_TESTS().  Therefore we capture the current directory in
-    // AddTestInfo(), which is called to register a TEST or TEST_F
-    // before main() is reached.
-    if (original_working_dir_.IsEmpty()) {
-      original_working_dir_.Set(FilePath::GetCurrentDir());
-      GTEST_CHECK_(!original_working_dir_.IsEmpty())
-          << "Failed to get the current working directory.";
-    }
-
-    GetTestCase(test_info->test_case_name(),
-                test_info->type_param(),
-                set_up_tc,
-                tear_down_tc)->AddTestInfo(test_info);
-  }
-
-#if GTEST_HAS_PARAM_TEST
-  // Returns ParameterizedTestCaseRegistry object used to keep track of
-  // value-parameterized tests and instantiate and register them.
-  internal::ParameterizedTestCaseRegistry& parameterized_test_registry() {
-    return parameterized_test_registry_;
-  }
-#endif  // GTEST_HAS_PARAM_TEST
-
-  // Sets the TestCase object for the test that's currently running.
-  void set_current_test_case(TestCase* a_current_test_case) {
-    current_test_case_ = a_current_test_case;
-  }
-
-  // Sets the TestInfo object for the test that's currently running.  If
-  // current_test_info is NULL, the assertion results will be stored in
-  // ad_hoc_test_result_.
-  void set_current_test_info(TestInfo* a_current_test_info) {
-    current_test_info_ = a_current_test_info;
-  }
-
-  // Registers all parameterized tests defined using TEST_P and
-  // INSTANTIATE_TEST_CASE_P, creating regular tests for each test/parameter
-  // combination. This method can be called more then once; it has guards
-  // protecting from registering the tests more then once.  If
-  // value-parameterized tests are disabled, RegisterParameterizedTests is
-  // present but does nothing.
-  void RegisterParameterizedTests();
-
-  // Runs all tests in this UnitTest object, prints the result, and
-  // returns true if all tests are successful.  If any exception is
-  // thrown during a test, this test is considered to be failed, but
-  // the rest of the tests will still be run.
-  bool RunAllTests();
-
-  // Clears the results of all tests, except the ad hoc tests.
-  void ClearNonAdHocTestResult() {
-    ForEach(test_cases_, TestCase::ClearTestCaseResult);
-  }
-
-  // Clears the results of ad-hoc test assertions.
-  void ClearAdHocTestResult() {
-    ad_hoc_test_result_.Clear();
-  }
-
-  // Adds a TestProperty to the current TestResult object when invoked in a
-  // context of a test or a test case, or to the global property set. If the
-  // result already contains a property with the same key, the value will be
-  // updated.
-  void RecordProperty(const TestProperty& test_property);
-
-  enum ReactionToSharding {
-    HONOR_SHARDING_PROTOCOL,
-    IGNORE_SHARDING_PROTOCOL
-  };
-
-  // Matches the full name of each test against the user-specified
-  // filter to decide whether the test should run, then records the
-  // result in each TestCase and TestInfo object.
-  // If shard_tests == HONOR_SHARDING_PROTOCOL, further filters tests
-  // based on sharding variables in the environment.
-  // Returns the number of tests that should run.
-  int FilterTests(ReactionToSharding shard_tests);
-
-  // Prints the names of the tests matching the user-specified filter flag.
-  void ListTestsMatchingFilter();
-
-  const TestCase* current_test_case() const { return current_test_case_; }
-  TestInfo* current_test_info() { return current_test_info_; }
-  const TestInfo* current_test_info() const { return current_test_info_; }
-
-  // Returns the vector of environments that need to be set-up/torn-down
-  // before/after the tests are run.
-  std::vector& environments() { return environments_; }
-
-  // Getters for the per-thread Google Test trace stack.
-  std::vector& gtest_trace_stack() {
-    return *(gtest_trace_stack_.pointer());
-  }
-  const std::vector& gtest_trace_stack() const {
-    return gtest_trace_stack_.get();
-  }
-
-#if GTEST_HAS_DEATH_TEST
-  void InitDeathTestSubprocessControlInfo() {
-    internal_run_death_test_flag_.reset(ParseInternalRunDeathTestFlag());
-  }
-  // Returns a pointer to the parsed --gtest_internal_run_death_test
-  // flag, or NULL if that flag was not specified.
-  // This information is useful only in a death test child process.
-  // Must not be called before a call to InitGoogleTest.
-  const InternalRunDeathTestFlag* internal_run_death_test_flag() const {
-    return internal_run_death_test_flag_.get();
-  }
-
-  // Returns a pointer to the current death test factory.
-  internal::DeathTestFactory* death_test_factory() {
-    return death_test_factory_.get();
-  }
-
-  void SuppressTestEventsIfInSubprocess();
-
-  friend class ReplaceDeathTestFactory;
-#endif  // GTEST_HAS_DEATH_TEST
-
-  // Initializes the event listener performing XML output as specified by
-  // UnitTestOptions. Must not be called before InitGoogleTest.
-  void ConfigureXmlOutput();
-
-#if GTEST_CAN_STREAM_RESULTS_
-  // Initializes the event listener for streaming test results to a socket.
-  // Must not be called before InitGoogleTest.
-  void ConfigureStreamingOutput();
-#endif
-
-  // Performs initialization dependent upon flag values obtained in
-  // ParseGoogleTestFlagsOnly.  Is called from InitGoogleTest after the call to
-  // ParseGoogleTestFlagsOnly.  In case a user neglects to call InitGoogleTest
-  // this function is also called from RunAllTests.  Since this function can be
-  // called more than once, it has to be idempotent.
-  void PostFlagParsingInit();
-
-  // Gets the random seed used at the start of the current test iteration.
-  int random_seed() const { return random_seed_; }
-
-  // Gets the random number generator.
-  internal::Random* random() { return &random_; }
-
-  // Shuffles all test cases, and the tests within each test case,
-  // making sure that death tests are still run first.
-  void ShuffleTests();
-
-  // Restores the test cases and tests to their order before the first shuffle.
-  void UnshuffleTests();
-
-  // Returns the value of GTEST_FLAG(catch_exceptions) at the moment
-  // UnitTest::Run() starts.
-  bool catch_exceptions() const { return catch_exceptions_; }
-
- private:
-  friend class ::testing::UnitTest;
-
-  // Used by UnitTest::Run() to capture the state of
-  // GTEST_FLAG(catch_exceptions) at the moment it starts.
-  void set_catch_exceptions(bool value) { catch_exceptions_ = value; }
-
-  // The UnitTest object that owns this implementation object.
-  UnitTest* const parent_;
-
-  // The working directory when the first TEST() or TEST_F() was
-  // executed.
-  internal::FilePath original_working_dir_;
-
-  // The default test part result reporters.
-  DefaultGlobalTestPartResultReporter default_global_test_part_result_reporter_;
-  DefaultPerThreadTestPartResultReporter
-      default_per_thread_test_part_result_reporter_;
-
-  // Points to (but doesn't own) the global test part result reporter.
-  TestPartResultReporterInterface* global_test_part_result_repoter_;
-
-  // Protects read and write access to global_test_part_result_reporter_.
-  internal::Mutex global_test_part_result_reporter_mutex_;
-
-  // Points to (but doesn't own) the per-thread test part result reporter.
-  internal::ThreadLocal
-      per_thread_test_part_result_reporter_;
-
-  // The vector of environments that need to be set-up/torn-down
-  // before/after the tests are run.
-  std::vector environments_;
-
-  // The vector of TestCases in their original order.  It owns the
-  // elements in the vector.
-  std::vector test_cases_;
-
-  // Provides a level of indirection for the test case list to allow
-  // easy shuffling and restoring the test case order.  The i-th
-  // element of this vector is the index of the i-th test case in the
-  // shuffled order.
-  std::vector test_case_indices_;
-
-#if GTEST_HAS_PARAM_TEST
-  // ParameterizedTestRegistry object used to register value-parameterized
-  // tests.
-  internal::ParameterizedTestCaseRegistry parameterized_test_registry_;
-
-  // Indicates whether RegisterParameterizedTests() has been called already.
-  bool parameterized_tests_registered_;
-#endif  // GTEST_HAS_PARAM_TEST
-
-  // Index of the last death test case registered.  Initially -1.
-  int last_death_test_case_;
-
-  // This points to the TestCase for the currently running test.  It
-  // changes as Google Test goes through one test case after another.
-  // When no test is running, this is set to NULL and Google Test
-  // stores assertion results in ad_hoc_test_result_.  Initially NULL.
-  TestCase* current_test_case_;
-
-  // This points to the TestInfo for the currently running test.  It
-  // changes as Google Test goes through one test after another.  When
-  // no test is running, this is set to NULL and Google Test stores
-  // assertion results in ad_hoc_test_result_.  Initially NULL.
-  TestInfo* current_test_info_;
-
-  // Normally, a user only writes assertions inside a TEST or TEST_F,
-  // or inside a function called by a TEST or TEST_F.  Since Google
-  // Test keeps track of which test is current running, it can
-  // associate such an assertion with the test it belongs to.
-  //
-  // If an assertion is encountered when no TEST or TEST_F is running,
-  // Google Test attributes the assertion result to an imaginary "ad hoc"
-  // test, and records the result in ad_hoc_test_result_.
-  TestResult ad_hoc_test_result_;
-
-  // The list of event listeners that can be used to track events inside
-  // Google Test.
-  TestEventListeners listeners_;
-
-  // The OS stack trace getter.  Will be deleted when the UnitTest
-  // object is destructed.  By default, an OsStackTraceGetter is used,
-  // but the user can set this field to use a custom getter if that is
-  // desired.
-  OsStackTraceGetterInterface* os_stack_trace_getter_;
-
-  // True iff PostFlagParsingInit() has been called.
-  bool post_flag_parse_init_performed_;
-
-  // The random number seed used at the beginning of the test run.
-  int random_seed_;
-
-  // Our random number generator.
-  internal::Random random_;
-
-  // The time of the test program start, in ms from the start of the
-  // UNIX epoch.
-  TimeInMillis start_timestamp_;
-
-  // How long the test took to run, in milliseconds.
-  TimeInMillis elapsed_time_;
-
-#if GTEST_HAS_DEATH_TEST
-  // The decomposed components of the gtest_internal_run_death_test flag,
-  // parsed when RUN_ALL_TESTS is called.
-  internal::scoped_ptr internal_run_death_test_flag_;
-  internal::scoped_ptr death_test_factory_;
-#endif  // GTEST_HAS_DEATH_TEST
-
-  // A per-thread stack of traces created by the SCOPED_TRACE() macro.
-  internal::ThreadLocal > gtest_trace_stack_;
-
-  // The value of GTEST_FLAG(catch_exceptions) at the moment RunAllTests()
-  // starts.
-  bool catch_exceptions_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(UnitTestImpl);
-};  // class UnitTestImpl
-
-// Convenience function for accessing the global UnitTest
-// implementation object.
-inline UnitTestImpl* GetUnitTestImpl() {
-  return UnitTest::GetInstance()->impl();
-}
-
-#if GTEST_USES_SIMPLE_RE
-
-// Internal helper functions for implementing the simple regular
-// expression matcher.
-GTEST_API_ bool IsInSet(char ch, const char* str);
-GTEST_API_ bool IsAsciiDigit(char ch);
-GTEST_API_ bool IsAsciiPunct(char ch);
-GTEST_API_ bool IsRepeat(char ch);
-GTEST_API_ bool IsAsciiWhiteSpace(char ch);
-GTEST_API_ bool IsAsciiWordChar(char ch);
-GTEST_API_ bool IsValidEscape(char ch);
-GTEST_API_ bool AtomMatchesChar(bool escaped, char pattern, char ch);
-GTEST_API_ bool ValidateRegex(const char* regex);
-GTEST_API_ bool MatchRegexAtHead(const char* regex, const char* str);
-GTEST_API_ bool MatchRepetitionAndRegexAtHead(
-    bool escaped, char ch, char repeat, const char* regex, const char* str);
-GTEST_API_ bool MatchRegexAnywhere(const char* regex, const char* str);
-
-#endif  // GTEST_USES_SIMPLE_RE
-
-// Parses the command line for Google Test flags, without initializing
-// other parts of Google Test.
-GTEST_API_ void ParseGoogleTestFlagsOnly(int* argc, char** argv);
-GTEST_API_ void ParseGoogleTestFlagsOnly(int* argc, wchar_t** argv);
-
-#if GTEST_HAS_DEATH_TEST
-
-// Returns the message describing the last system error, regardless of the
-// platform.
-GTEST_API_ std::string GetLastErrnoDescription();
-
-# if GTEST_OS_WINDOWS
-// Provides leak-safe Windows kernel handle ownership.
-class AutoHandle {
- public:
-  AutoHandle() : handle_(INVALID_HANDLE_VALUE) {}
-  explicit AutoHandle(HANDLE handle) : handle_(handle) {}
-
-  ~AutoHandle() { Reset(); }
-
-  HANDLE Get() const { return handle_; }
-  void Reset() { Reset(INVALID_HANDLE_VALUE); }
-  void Reset(HANDLE handle) {
-    if (handle != handle_) {
-      if (handle_ != INVALID_HANDLE_VALUE)
-        ::CloseHandle(handle_);
-      handle_ = handle;
-    }
-  }
-
- private:
-  HANDLE handle_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(AutoHandle);
-};
-# endif  // GTEST_OS_WINDOWS
-
-// Attempts to parse a string into a positive integer pointed to by the
-// number parameter.  Returns true if that is possible.
-// GTEST_HAS_DEATH_TEST implies that we have ::std::string, so we can use
-// it here.
-template 
-bool ParseNaturalNumber(const ::std::string& str, Integer* number) {
-  // Fail fast if the given string does not begin with a digit;
-  // this bypasses strtoXXX's "optional leading whitespace and plus
-  // or minus sign" semantics, which are undesirable here.
-  if (str.empty() || !IsDigit(str[0])) {
-    return false;
-  }
-  errno = 0;
-
-  char* end;
-  // BiggestConvertible is the largest integer type that system-provided
-  // string-to-number conversion routines can return.
-
-# if GTEST_OS_WINDOWS && !defined(__GNUC__)
-
-  // MSVC and C++ Builder define __int64 instead of the standard long long.
-  typedef unsigned __int64 BiggestConvertible;
-  const BiggestConvertible parsed = _strtoui64(str.c_str(), &end, 10);
-
-# else
-
-  typedef unsigned long long BiggestConvertible;  // NOLINT
-  const BiggestConvertible parsed = strtoull(str.c_str(), &end, 10);
-
-# endif  // GTEST_OS_WINDOWS && !defined(__GNUC__)
-
-  const bool parse_success = *end == '\0' && errno == 0;
-
-  // TODO(vladl@google.com): Convert this to compile time assertion when it is
-  // available.
-  GTEST_CHECK_(sizeof(Integer) <= sizeof(parsed));
-
-  const Integer result = static_cast(parsed);
-  if (parse_success && static_cast(result) == parsed) {
-    *number = result;
-    return true;
-  }
-  return false;
-}
-#endif  // GTEST_HAS_DEATH_TEST
-
-// TestResult contains some private methods that should be hidden from
-// Google Test user but are required for testing. This class allow our tests
-// to access them.
-//
-// This class is supplied only for the purpose of testing Google Test's own
-// constructs. Do not use it in user tests, either directly or indirectly.
-class TestResultAccessor {
- public:
-  static void RecordProperty(TestResult* test_result,
-                             const std::string& xml_element,
-                             const TestProperty& property) {
-    test_result->RecordProperty(xml_element, property);
-  }
-
-  static void ClearTestPartResults(TestResult* test_result) {
-    test_result->ClearTestPartResults();
-  }
-
-  static const std::vector& test_part_results(
-      const TestResult& test_result) {
-    return test_result.test_part_results();
-  }
-};
-
-#if GTEST_CAN_STREAM_RESULTS_
-
-// Streams test results to the given port on the given host machine.
-class StreamingListener : public EmptyTestEventListener {
- public:
-  // Abstract base class for writing strings to a socket.
-  class AbstractSocketWriter {
-   public:
-    virtual ~AbstractSocketWriter() {}
-
-    // Sends a string to the socket.
-    virtual void Send(const string& message) = 0;
-
-    // Closes the socket.
-    virtual void CloseConnection() {}
-
-    // Sends a string and a newline to the socket.
-    void SendLn(const string& message) {
-      Send(message + "\n");
-    }
-  };
-
-  // Concrete class for actually writing strings to a socket.
-  class SocketWriter : public AbstractSocketWriter {
-   public:
-    SocketWriter(const string& host, const string& port)
-        : sockfd_(-1), host_name_(host), port_num_(port) {
-      MakeConnection();
-    }
-
-    virtual ~SocketWriter() {
-      if (sockfd_ != -1)
-        CloseConnection();
-    }
-
-    // Sends a string to the socket.
-    virtual void Send(const string& message) {
-      GTEST_CHECK_(sockfd_ != -1)
-          << "Send() can be called only when there is a connection.";
-
-      const int len = static_cast(message.length());
-      if (write(sockfd_, message.c_str(), len) != len) {
-        GTEST_LOG_(WARNING)
-            << "stream_result_to: failed to stream to "
-            << host_name_ << ":" << port_num_;
-      }
-    }
-
-   private:
-    // Creates a client socket and connects to the server.
-    void MakeConnection();
-
-    // Closes the socket.
-    void CloseConnection() {
-      GTEST_CHECK_(sockfd_ != -1)
-          << "CloseConnection() can be called only when there is a connection.";
-
-      close(sockfd_);
-      sockfd_ = -1;
-    }
-
-    int sockfd_;  // socket file descriptor
-    const string host_name_;
-    const string port_num_;
-
-    GTEST_DISALLOW_COPY_AND_ASSIGN_(SocketWriter);
-  };  // class SocketWriter
-
-  // Escapes '=', '&', '%', and '\n' characters in str as "%xx".
-  static string UrlEncode(const char* str);
-
-  StreamingListener(const string& host, const string& port)
-      : socket_writer_(new SocketWriter(host, port)) { Start(); }
-
-  explicit StreamingListener(AbstractSocketWriter* socket_writer)
-      : socket_writer_(socket_writer) { Start(); }
-
-  void OnTestProgramStart(const UnitTest& /* unit_test */) {
-    SendLn("event=TestProgramStart");
-  }
-
-  void OnTestProgramEnd(const UnitTest& unit_test) {
-    // Note that Google Test current only report elapsed time for each
-    // test iteration, not for the entire test program.
-    SendLn("event=TestProgramEnd&passed=" + FormatBool(unit_test.Passed()));
-
-    // Notify the streaming server to stop.
-    socket_writer_->CloseConnection();
-  }
-
-  void OnTestIterationStart(const UnitTest& /* unit_test */, int iteration) {
-    SendLn("event=TestIterationStart&iteration=" +
-           StreamableToString(iteration));
-  }
-
-  void OnTestIterationEnd(const UnitTest& unit_test, int /* iteration */) {
-    SendLn("event=TestIterationEnd&passed=" +
-           FormatBool(unit_test.Passed()) + "&elapsed_time=" +
-           StreamableToString(unit_test.elapsed_time()) + "ms");
-  }
-
-  void OnTestCaseStart(const TestCase& test_case) {
-    SendLn(std::string("event=TestCaseStart&name=") + test_case.name());
-  }
-
-  void OnTestCaseEnd(const TestCase& test_case) {
-    SendLn("event=TestCaseEnd&passed=" + FormatBool(test_case.Passed())
-           + "&elapsed_time=" + StreamableToString(test_case.elapsed_time())
-           + "ms");
-  }
-
-  void OnTestStart(const TestInfo& test_info) {
-    SendLn(std::string("event=TestStart&name=") + test_info.name());
-  }
-
-  void OnTestEnd(const TestInfo& test_info) {
-    SendLn("event=TestEnd&passed=" +
-           FormatBool((test_info.result())->Passed()) +
-           "&elapsed_time=" +
-           StreamableToString((test_info.result())->elapsed_time()) + "ms");
-  }
-
-  void OnTestPartResult(const TestPartResult& test_part_result) {
-    const char* file_name = test_part_result.file_name();
-    if (file_name == NULL)
-      file_name = "";
-    SendLn("event=TestPartResult&file=" + UrlEncode(file_name) +
-           "&line=" + StreamableToString(test_part_result.line_number()) +
-           "&message=" + UrlEncode(test_part_result.message()));
-  }
-
- private:
-  // Sends the given message and a newline to the socket.
-  void SendLn(const string& message) { socket_writer_->SendLn(message); }
-
-  // Called at the start of streaming to notify the receiver what
-  // protocol we are using.
-  void Start() { SendLn("gtest_streaming_protocol_version=1.0"); }
-
-  string FormatBool(bool value) { return value ? "1" : "0"; }
-
-  const scoped_ptr socket_writer_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(StreamingListener);
-};  // class StreamingListener
-
-#endif  // GTEST_CAN_STREAM_RESULTS_
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_SRC_GTEST_INTERNAL_INL_H_
-#undef GTEST_IMPLEMENTATION_
-
-#if GTEST_OS_WINDOWS
-# define vsnprintf _vsnprintf
-#endif  // GTEST_OS_WINDOWS
-
-namespace testing {
-
-using internal::CountIf;
-using internal::ForEach;
-using internal::GetElementOr;
-using internal::Shuffle;
-
-// Constants.
-
-// A test whose test case name or test name matches this filter is
-// disabled and not run.
-static const char kDisableTestFilter[] = "DISABLED_*:*/DISABLED_*";
-
-// A test case whose name matches this filter is considered a death
-// test case and will be run before test cases whose name doesn't
-// match this filter.
-static const char kDeathTestCaseFilter[] = "*DeathTest:*DeathTest/*";
-
-// A test filter that matches everything.
-static const char kUniversalFilter[] = "*";
-
-// The default output file for XML output.
-static const char kDefaultOutputFile[] = "test_detail.xml";
-
-// The environment variable name for the test shard index.
-static const char kTestShardIndex[] = "GTEST_SHARD_INDEX";
-// The environment variable name for the total number of test shards.
-static const char kTestTotalShards[] = "GTEST_TOTAL_SHARDS";
-// The environment variable name for the test shard status file.
-static const char kTestShardStatusFile[] = "GTEST_SHARD_STATUS_FILE";
-
-namespace internal {
-
-// The text used in failure messages to indicate the start of the
-// stack trace.
-const char kStackTraceMarker[] = "\nStack trace:\n";
-
-// g_help_flag is true iff the --help flag or an equivalent form is
-// specified on the command line.
-bool g_help_flag = false;
-
-}  // namespace internal
-
-static const char* GetDefaultFilter() {
-  return kUniversalFilter;
-}
-
-GTEST_DEFINE_bool_(
-    also_run_disabled_tests,
-    internal::BoolFromGTestEnv("also_run_disabled_tests", false),
-    "Run disabled tests too, in addition to the tests normally being run.");
-
-GTEST_DEFINE_bool_(
-    break_on_failure,
-    internal::BoolFromGTestEnv("break_on_failure", false),
-    "True iff a failed assertion should be a debugger break-point.");
-
-GTEST_DEFINE_bool_(
-    catch_exceptions,
-    internal::BoolFromGTestEnv("catch_exceptions", true),
-    "True iff " GTEST_NAME_
-    " should catch exceptions and treat them as test failures.");
-
-GTEST_DEFINE_string_(
-    color,
-    internal::StringFromGTestEnv("color", "auto"),
-    "Whether to use colors in the output.  Valid values: yes, no, "
-    "and auto.  'auto' means to use colors if the output is "
-    "being sent to a terminal and the TERM environment variable "
-    "is set to a terminal type that supports colors.");
-
-GTEST_DEFINE_string_(
-    filter,
-    internal::StringFromGTestEnv("filter", GetDefaultFilter()),
-    "A colon-separated list of glob (not regex) patterns "
-    "for filtering the tests to run, optionally followed by a "
-    "'-' and a : separated list of negative patterns (tests to "
-    "exclude).  A test is run if it matches one of the positive "
-    "patterns and does not match any of the negative patterns.");
-
-GTEST_DEFINE_bool_(list_tests, false,
-                   "List all tests without running them.");
-
-GTEST_DEFINE_string_(
-    output,
-    internal::StringFromGTestEnv("output", ""),
-    "A format (currently must be \"xml\"), optionally followed "
-    "by a colon and an output file name or directory. A directory "
-    "is indicated by a trailing pathname separator. "
-    "Examples: \"xml:filename.xml\", \"xml::directoryname/\". "
-    "If a directory is specified, output files will be created "
-    "within that directory, with file-names based on the test "
-    "executable's name and, if necessary, made unique by adding "
-    "digits.");
-
-GTEST_DEFINE_bool_(
-    print_time,
-    internal::BoolFromGTestEnv("print_time", true),
-    "True iff " GTEST_NAME_
-    " should display elapsed time in text output.");
-
-GTEST_DEFINE_int32_(
-    random_seed,
-    internal::Int32FromGTestEnv("random_seed", 0),
-    "Random number seed to use when shuffling test orders.  Must be in range "
-    "[1, 99999], or 0 to use a seed based on the current time.");
-
-GTEST_DEFINE_int32_(
-    repeat,
-    internal::Int32FromGTestEnv("repeat", 1),
-    "How many times to repeat each test.  Specify a negative number "
-    "for repeating forever.  Useful for shaking out flaky tests.");
-
-GTEST_DEFINE_bool_(
-    show_internal_stack_frames, false,
-    "True iff " GTEST_NAME_ " should include internal stack frames when "
-    "printing test failure stack traces.");
-
-GTEST_DEFINE_bool_(
-    shuffle,
-    internal::BoolFromGTestEnv("shuffle", false),
-    "True iff " GTEST_NAME_
-    " should randomize tests' order on every run.");
-
-GTEST_DEFINE_int32_(
-    stack_trace_depth,
-    internal::Int32FromGTestEnv("stack_trace_depth", kMaxStackTraceDepth),
-    "The maximum number of stack frames to print when an "
-    "assertion fails.  The valid range is 0 through 100, inclusive.");
-
-GTEST_DEFINE_string_(
-    stream_result_to,
-    internal::StringFromGTestEnv("stream_result_to", ""),
-    "This flag specifies the host name and the port number on which to stream "
-    "test results. Example: \"localhost:555\". The flag is effective only on "
-    "Linux.");
-
-GTEST_DEFINE_bool_(
-    throw_on_failure,
-    internal::BoolFromGTestEnv("throw_on_failure", false),
-    "When this flag is specified, a failed assertion will throw an exception "
-    "if exceptions are enabled or exit the program with a non-zero code "
-    "otherwise.");
-
-namespace internal {
-
-// Generates a random number from [0, range), using a Linear
-// Congruential Generator (LCG).  Crashes if 'range' is 0 or greater
-// than kMaxRange.
-UInt32 Random::Generate(UInt32 range) {
-  // These constants are the same as are used in glibc's rand(3).
-  state_ = (1103515245U*state_ + 12345U) % kMaxRange;
-
-  GTEST_CHECK_(range > 0)
-      << "Cannot generate a number in the range [0, 0).";
-  GTEST_CHECK_(range <= kMaxRange)
-      << "Generation of a number in [0, " << range << ") was requested, "
-      << "but this can only generate numbers in [0, " << kMaxRange << ").";
-
-  // Converting via modulus introduces a bit of downward bias, but
-  // it's simple, and a linear congruential generator isn't too good
-  // to begin with.
-  return state_ % range;
-}
-
-// GTestIsInitialized() returns true iff the user has initialized
-// Google Test.  Useful for catching the user mistake of not initializing
-// Google Test before calling RUN_ALL_TESTS().
-//
-// A user must call testing::InitGoogleTest() to initialize Google
-// Test.  g_init_gtest_count is set to the number of times
-// InitGoogleTest() has been called.  We don't protect this variable
-// under a mutex as it is only accessed in the main thread.
-GTEST_API_ int g_init_gtest_count = 0;
-static bool GTestIsInitialized() { return g_init_gtest_count != 0; }
-
-// Iterates over a vector of TestCases, keeping a running sum of the
-// results of calling a given int-returning method on each.
-// Returns the sum.
-static int SumOverTestCaseList(const std::vector& case_list,
-                               int (TestCase::*method)() const) {
-  int sum = 0;
-  for (size_t i = 0; i < case_list.size(); i++) {
-    sum += (case_list[i]->*method)();
-  }
-  return sum;
-}
-
-// Returns true iff the test case passed.
-static bool TestCasePassed(const TestCase* test_case) {
-  return test_case->should_run() && test_case->Passed();
-}
-
-// Returns true iff the test case failed.
-static bool TestCaseFailed(const TestCase* test_case) {
-  return test_case->should_run() && test_case->Failed();
-}
-
-// Returns true iff test_case contains at least one test that should
-// run.
-static bool ShouldRunTestCase(const TestCase* test_case) {
-  return test_case->should_run();
-}
-
-// AssertHelper constructor.
-AssertHelper::AssertHelper(TestPartResult::Type type,
-                           const char* file,
-                           int line,
-                           const char* message)
-    : data_(new AssertHelperData(type, file, line, message)) {
-}
-
-AssertHelper::~AssertHelper() {
-  delete data_;
-}
-
-// Message assignment, for assertion streaming support.
-void AssertHelper::operator=(const Message& message) const {
-  UnitTest::GetInstance()->
-    AddTestPartResult(data_->type, data_->file, data_->line,
-                      AppendUserMessage(data_->message, message),
-                      UnitTest::GetInstance()->impl()
-                      ->CurrentOsStackTraceExceptTop(1)
-                      // Skips the stack frame for this function itself.
-                      );  // NOLINT
-}
-
-// Mutex for linked pointers.
-GTEST_API_ GTEST_DEFINE_STATIC_MUTEX_(g_linked_ptr_mutex);
-
-// Application pathname gotten in InitGoogleTest.
-std::string g_executable_path;
-
-// Returns the current application's name, removing directory path if that
-// is present.
-FilePath GetCurrentExecutableName() {
-  FilePath result;
-
-#if GTEST_OS_WINDOWS
-  result.Set(FilePath(g_executable_path).RemoveExtension("exe"));
-#else
-  result.Set(FilePath(g_executable_path));
-#endif  // GTEST_OS_WINDOWS
-
-  return result.RemoveDirectoryName();
-}
-
-// Functions for processing the gtest_output flag.
-
-// Returns the output format, or "" for normal printed output.
-std::string UnitTestOptions::GetOutputFormat() {
-  const char* const gtest_output_flag = GTEST_FLAG(output).c_str();
-  if (gtest_output_flag == NULL) return std::string("");
-
-  const char* const colon = strchr(gtest_output_flag, ':');
-  return (colon == NULL) ?
-      std::string(gtest_output_flag) :
-      std::string(gtest_output_flag, colon - gtest_output_flag);
-}
-
-// Returns the name of the requested output file, or the default if none
-// was explicitly specified.
-std::string UnitTestOptions::GetAbsolutePathToOutputFile() {
-  const char* const gtest_output_flag = GTEST_FLAG(output).c_str();
-  if (gtest_output_flag == NULL)
-    return "";
-
-  const char* const colon = strchr(gtest_output_flag, ':');
-  if (colon == NULL)
-    return internal::FilePath::ConcatPaths(
-        internal::FilePath(
-            UnitTest::GetInstance()->original_working_dir()),
-        internal::FilePath(kDefaultOutputFile)).string();
-
-  internal::FilePath output_name(colon + 1);
-  if (!output_name.IsAbsolutePath())
-    // TODO(wan@google.com): on Windows \some\path is not an absolute
-    // path (as its meaning depends on the current drive), yet the
-    // following logic for turning it into an absolute path is wrong.
-    // Fix it.
-    output_name = internal::FilePath::ConcatPaths(
-        internal::FilePath(UnitTest::GetInstance()->original_working_dir()),
-        internal::FilePath(colon + 1));
-
-  if (!output_name.IsDirectory())
-    return output_name.string();
-
-  internal::FilePath result(internal::FilePath::GenerateUniqueFileName(
-      output_name, internal::GetCurrentExecutableName(),
-      GetOutputFormat().c_str()));
-  return result.string();
-}
-
-// Returns true iff the wildcard pattern matches the string.  The
-// first ':' or '\0' character in pattern marks the end of it.
-//
-// This recursive algorithm isn't very efficient, but is clear and
-// works well enough for matching test names, which are short.
-bool UnitTestOptions::PatternMatchesString(const char *pattern,
-                                           const char *str) {
-  switch (*pattern) {
-    case '\0':
-    case ':':  // Either ':' or '\0' marks the end of the pattern.
-      return *str == '\0';
-    case '?':  // Matches any single character.
-      return *str != '\0' && PatternMatchesString(pattern + 1, str + 1);
-    case '*':  // Matches any string (possibly empty) of characters.
-      return (*str != '\0' && PatternMatchesString(pattern, str + 1)) ||
-          PatternMatchesString(pattern + 1, str);
-    default:  // Non-special character.  Matches itself.
-      return *pattern == *str &&
-          PatternMatchesString(pattern + 1, str + 1);
-  }
-}
-
-bool UnitTestOptions::MatchesFilter(
-    const std::string& name, const char* filter) {
-  const char *cur_pattern = filter;
-  for (;;) {
-    if (PatternMatchesString(cur_pattern, name.c_str())) {
-      return true;
-    }
-
-    // Finds the next pattern in the filter.
-    cur_pattern = strchr(cur_pattern, ':');
-
-    // Returns if no more pattern can be found.
-    if (cur_pattern == NULL) {
-      return false;
-    }
-
-    // Skips the pattern separater (the ':' character).
-    cur_pattern++;
-  }
-}
-
-// Returns true iff the user-specified filter matches the test case
-// name and the test name.
-bool UnitTestOptions::FilterMatchesTest(const std::string &test_case_name,
-                                        const std::string &test_name) {
-  const std::string& full_name = test_case_name + "." + test_name.c_str();
-
-  // Split --gtest_filter at '-', if there is one, to separate into
-  // positive filter and negative filter portions
-  const char* const p = GTEST_FLAG(filter).c_str();
-  const char* const dash = strchr(p, '-');
-  std::string positive;
-  std::string negative;
-  if (dash == NULL) {
-    positive = GTEST_FLAG(filter).c_str();  // Whole string is a positive filter
-    negative = "";
-  } else {
-    positive = std::string(p, dash);   // Everything up to the dash
-    negative = std::string(dash + 1);  // Everything after the dash
-    if (positive.empty()) {
-      // Treat '-test1' as the same as '*-test1'
-      positive = kUniversalFilter;
-    }
-  }
-
-  // A filter is a colon-separated list of patterns.  It matches a
-  // test if any pattern in it matches the test.
-  return (MatchesFilter(full_name, positive.c_str()) &&
-          !MatchesFilter(full_name, negative.c_str()));
-}
-
-#if GTEST_HAS_SEH
-// Returns EXCEPTION_EXECUTE_HANDLER if Google Test should handle the
-// given SEH exception, or EXCEPTION_CONTINUE_SEARCH otherwise.
-// This function is useful as an __except condition.
-int UnitTestOptions::GTestShouldProcessSEH(DWORD exception_code) {
-  // Google Test should handle a SEH exception if:
-  //   1. the user wants it to, AND
-  //   2. this is not a breakpoint exception, AND
-  //   3. this is not a C++ exception (VC++ implements them via SEH,
-  //      apparently).
-  //
-  // SEH exception code for C++ exceptions.
-  // (see http://support.microsoft.com/kb/185294 for more information).
-  const DWORD kCxxExceptionCode = 0xe06d7363;
-
-  bool should_handle = true;
-
-  if (!GTEST_FLAG(catch_exceptions))
-    should_handle = false;
-  else if (exception_code == EXCEPTION_BREAKPOINT)
-    should_handle = false;
-  else if (exception_code == kCxxExceptionCode)
-    should_handle = false;
-
-  return should_handle ? EXCEPTION_EXECUTE_HANDLER : EXCEPTION_CONTINUE_SEARCH;
-}
-#endif  // GTEST_HAS_SEH
-
-}  // namespace internal
-
-// The c'tor sets this object as the test part result reporter used by
-// Google Test.  The 'result' parameter specifies where to report the
-// results. Intercepts only failures from the current thread.
-ScopedFakeTestPartResultReporter::ScopedFakeTestPartResultReporter(
-    TestPartResultArray* result)
-    : intercept_mode_(INTERCEPT_ONLY_CURRENT_THREAD),
-      result_(result) {
-  Init();
-}
-
-// The c'tor sets this object as the test part result reporter used by
-// Google Test.  The 'result' parameter specifies where to report the
-// results.
-ScopedFakeTestPartResultReporter::ScopedFakeTestPartResultReporter(
-    InterceptMode intercept_mode, TestPartResultArray* result)
-    : intercept_mode_(intercept_mode),
-      result_(result) {
-  Init();
-}
-
-void ScopedFakeTestPartResultReporter::Init() {
-  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
-  if (intercept_mode_ == INTERCEPT_ALL_THREADS) {
-    old_reporter_ = impl->GetGlobalTestPartResultReporter();
-    impl->SetGlobalTestPartResultReporter(this);
-  } else {
-    old_reporter_ = impl->GetTestPartResultReporterForCurrentThread();
-    impl->SetTestPartResultReporterForCurrentThread(this);
-  }
-}
-
-// The d'tor restores the test part result reporter used by Google Test
-// before.
-ScopedFakeTestPartResultReporter::~ScopedFakeTestPartResultReporter() {
-  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
-  if (intercept_mode_ == INTERCEPT_ALL_THREADS) {
-    impl->SetGlobalTestPartResultReporter(old_reporter_);
-  } else {
-    impl->SetTestPartResultReporterForCurrentThread(old_reporter_);
-  }
-}
-
-// Increments the test part result count and remembers the result.
-// This method is from the TestPartResultReporterInterface interface.
-void ScopedFakeTestPartResultReporter::ReportTestPartResult(
-    const TestPartResult& result) {
-  result_->Append(result);
-}
-
-namespace internal {
-
-// Returns the type ID of ::testing::Test.  We should always call this
-// instead of GetTypeId< ::testing::Test>() to get the type ID of
-// testing::Test.  This is to work around a suspected linker bug when
-// using Google Test as a framework on Mac OS X.  The bug causes
-// GetTypeId< ::testing::Test>() to return different values depending
-// on whether the call is from the Google Test framework itself or
-// from user test code.  GetTestTypeId() is guaranteed to always
-// return the same value, as it always calls GetTypeId<>() from the
-// gtest.cc, which is within the Google Test framework.
-TypeId GetTestTypeId() {
-  return GetTypeId();
-}
-
-// The value of GetTestTypeId() as seen from within the Google Test
-// library.  This is solely for testing GetTestTypeId().
-extern const TypeId kTestTypeIdInGoogleTest = GetTestTypeId();
-
-// This predicate-formatter checks that 'results' contains a test part
-// failure of the given type and that the failure message contains the
-// given substring.
-AssertionResult HasOneFailure(const char* /* results_expr */,
-                              const char* /* type_expr */,
-                              const char* /* substr_expr */,
-                              const TestPartResultArray& results,
-                              TestPartResult::Type type,
-                              const string& substr) {
-  const std::string expected(type == TestPartResult::kFatalFailure ?
-                        "1 fatal failure" :
-                        "1 non-fatal failure");
-  Message msg;
-  if (results.size() != 1) {
-    msg << "Expected: " << expected << "\n"
-        << "  Actual: " << results.size() << " failures";
-    for (int i = 0; i < results.size(); i++) {
-      msg << "\n" << results.GetTestPartResult(i);
-    }
-    return AssertionFailure() << msg;
-  }
-
-  const TestPartResult& r = results.GetTestPartResult(0);
-  if (r.type() != type) {
-    return AssertionFailure() << "Expected: " << expected << "\n"
-                              << "  Actual:\n"
-                              << r;
-  }
-
-  if (strstr(r.message(), substr.c_str()) == NULL) {
-    return AssertionFailure() << "Expected: " << expected << " containing \""
-                              << substr << "\"\n"
-                              << "  Actual:\n"
-                              << r;
-  }
-
-  return AssertionSuccess();
-}
-
-// The constructor of SingleFailureChecker remembers where to look up
-// test part results, what type of failure we expect, and what
-// substring the failure message should contain.
-SingleFailureChecker:: SingleFailureChecker(
-    const TestPartResultArray* results,
-    TestPartResult::Type type,
-    const string& substr)
-    : results_(results),
-      type_(type),
-      substr_(substr) {}
-
-// The destructor of SingleFailureChecker verifies that the given
-// TestPartResultArray contains exactly one failure that has the given
-// type and contains the given substring.  If that's not the case, a
-// non-fatal failure will be generated.
-SingleFailureChecker::~SingleFailureChecker() {
-  EXPECT_PRED_FORMAT3(HasOneFailure, *results_, type_, substr_);
-}
-
-DefaultGlobalTestPartResultReporter::DefaultGlobalTestPartResultReporter(
-    UnitTestImpl* unit_test) : unit_test_(unit_test) {}
-
-void DefaultGlobalTestPartResultReporter::ReportTestPartResult(
-    const TestPartResult& result) {
-  unit_test_->current_test_result()->AddTestPartResult(result);
-  unit_test_->listeners()->repeater()->OnTestPartResult(result);
-}
-
-DefaultPerThreadTestPartResultReporter::DefaultPerThreadTestPartResultReporter(
-    UnitTestImpl* unit_test) : unit_test_(unit_test) {}
-
-void DefaultPerThreadTestPartResultReporter::ReportTestPartResult(
-    const TestPartResult& result) {
-  unit_test_->GetGlobalTestPartResultReporter()->ReportTestPartResult(result);
-}
-
-// Returns the global test part result reporter.
-TestPartResultReporterInterface*
-UnitTestImpl::GetGlobalTestPartResultReporter() {
-  internal::MutexLock lock(&global_test_part_result_reporter_mutex_);
-  return global_test_part_result_repoter_;
-}
-
-// Sets the global test part result reporter.
-void UnitTestImpl::SetGlobalTestPartResultReporter(
-    TestPartResultReporterInterface* reporter) {
-  internal::MutexLock lock(&global_test_part_result_reporter_mutex_);
-  global_test_part_result_repoter_ = reporter;
-}
-
-// Returns the test part result reporter for the current thread.
-TestPartResultReporterInterface*
-UnitTestImpl::GetTestPartResultReporterForCurrentThread() {
-  return per_thread_test_part_result_reporter_.get();
-}
-
-// Sets the test part result reporter for the current thread.
-void UnitTestImpl::SetTestPartResultReporterForCurrentThread(
-    TestPartResultReporterInterface* reporter) {
-  per_thread_test_part_result_reporter_.set(reporter);
-}
-
-// Gets the number of successful test cases.
-int UnitTestImpl::successful_test_case_count() const {
-  return CountIf(test_cases_, TestCasePassed);
-}
-
-// Gets the number of failed test cases.
-int UnitTestImpl::failed_test_case_count() const {
-  return CountIf(test_cases_, TestCaseFailed);
-}
-
-// Gets the number of all test cases.
-int UnitTestImpl::total_test_case_count() const {
-  return static_cast(test_cases_.size());
-}
-
-// Gets the number of all test cases that contain at least one test
-// that should run.
-int UnitTestImpl::test_case_to_run_count() const {
-  return CountIf(test_cases_, ShouldRunTestCase);
-}
-
-// Gets the number of successful tests.
-int UnitTestImpl::successful_test_count() const {
-  return SumOverTestCaseList(test_cases_, &TestCase::successful_test_count);
-}
-
-// Gets the number of failed tests.
-int UnitTestImpl::failed_test_count() const {
-  return SumOverTestCaseList(test_cases_, &TestCase::failed_test_count);
-}
-
-// Gets the number of disabled tests that will be reported in the XML report.
-int UnitTestImpl::reportable_disabled_test_count() const {
-  return SumOverTestCaseList(test_cases_,
-                             &TestCase::reportable_disabled_test_count);
-}
-
-// Gets the number of disabled tests.
-int UnitTestImpl::disabled_test_count() const {
-  return SumOverTestCaseList(test_cases_, &TestCase::disabled_test_count);
-}
-
-// Gets the number of tests to be printed in the XML report.
-int UnitTestImpl::reportable_test_count() const {
-  return SumOverTestCaseList(test_cases_, &TestCase::reportable_test_count);
-}
-
-// Gets the number of all tests.
-int UnitTestImpl::total_test_count() const {
-  return SumOverTestCaseList(test_cases_, &TestCase::total_test_count);
-}
-
-// Gets the number of tests that should run.
-int UnitTestImpl::test_to_run_count() const {
-  return SumOverTestCaseList(test_cases_, &TestCase::test_to_run_count);
-}
-
-// Returns the current OS stack trace as an std::string.
-//
-// The maximum number of stack frames to be included is specified by
-// the gtest_stack_trace_depth flag.  The skip_count parameter
-// specifies the number of top frames to be skipped, which doesn't
-// count against the number of frames to be included.
-//
-// For example, if Foo() calls Bar(), which in turn calls
-// CurrentOsStackTraceExceptTop(1), Foo() will be included in the
-// trace but Bar() and CurrentOsStackTraceExceptTop() won't.
-std::string UnitTestImpl::CurrentOsStackTraceExceptTop(int skip_count) {
-  (void)skip_count;
-  return "";
-}
-
-// Returns the current time in milliseconds.
-TimeInMillis GetTimeInMillis() {
-#if GTEST_OS_WINDOWS_MOBILE || defined(__BORLANDC__)
-  // Difference between 1970-01-01 and 1601-01-01 in milliseconds.
-  // http://analogous.blogspot.com/2005/04/epoch.html
-  const TimeInMillis kJavaEpochToWinFileTimeDelta =
-    static_cast(116444736UL) * 100000UL;
-  const DWORD kTenthMicrosInMilliSecond = 10000;
-
-  SYSTEMTIME now_systime;
-  FILETIME now_filetime;
-  ULARGE_INTEGER now_int64;
-  // TODO(kenton@google.com): Shouldn't this just use
-  //   GetSystemTimeAsFileTime()?
-  GetSystemTime(&now_systime);
-  if (SystemTimeToFileTime(&now_systime, &now_filetime)) {
-    now_int64.LowPart = now_filetime.dwLowDateTime;
-    now_int64.HighPart = now_filetime.dwHighDateTime;
-    now_int64.QuadPart = (now_int64.QuadPart / kTenthMicrosInMilliSecond) -
-      kJavaEpochToWinFileTimeDelta;
-    return now_int64.QuadPart;
-  }
-  return 0;
-#elif GTEST_OS_WINDOWS && !GTEST_HAS_GETTIMEOFDAY_
-  __timeb64 now;
-
-# ifdef _MSC_VER
-
-  // MSVC 8 deprecates _ftime64(), so we want to suppress warning 4996
-  // (deprecated function) there.
-  // TODO(kenton@google.com): Use GetTickCount()?  Or use
-  //   SystemTimeToFileTime()
-#  pragma warning(push)          // Saves the current warning state.
-#  pragma warning(disable:4996)  // Temporarily disables warning 4996.
-  _ftime64(&now);
-#  pragma warning(pop)           // Restores the warning state.
-# else
-
-  _ftime64(&now);
-
-# endif  // _MSC_VER
-
-  return static_cast(now.time) * 1000 + now.millitm;
-#elif GTEST_HAS_GETTIMEOFDAY_
-  struct timeval now;
-  gettimeofday(&now, NULL);
-  return static_cast(now.tv_sec) * 1000 + now.tv_usec / 1000;
-#else
-# error "Don't know how to get the current time on your system."
-#endif
-}
-
-// Utilities
-
-// class String.
-
-#if GTEST_OS_WINDOWS_MOBILE
-// Creates a UTF-16 wide string from the given ANSI string, allocating
-// memory using new. The caller is responsible for deleting the return
-// value using delete[]. Returns the wide string, or NULL if the
-// input is NULL.
-LPCWSTR String::AnsiToUtf16(const char* ansi) {
-  if (!ansi) return NULL;
-  const int length = strlen(ansi);
-  const int unicode_length =
-      MultiByteToWideChar(CP_ACP, 0, ansi, length,
-                          NULL, 0);
-  WCHAR* unicode = new WCHAR[unicode_length + 1];
-  MultiByteToWideChar(CP_ACP, 0, ansi, length,
-                      unicode, unicode_length);
-  unicode[unicode_length] = 0;
-  return unicode;
-}
-
-// Creates an ANSI string from the given wide string, allocating
-// memory using new. The caller is responsible for deleting the return
-// value using delete[]. Returns the ANSI string, or NULL if the
-// input is NULL.
-const char* String::Utf16ToAnsi(LPCWSTR utf16_str)  {
-  if (!utf16_str) return NULL;
-  const int ansi_length =
-      WideCharToMultiByte(CP_ACP, 0, utf16_str, -1,
-                          NULL, 0, NULL, NULL);
-  char* ansi = new char[ansi_length + 1];
-  WideCharToMultiByte(CP_ACP, 0, utf16_str, -1,
-                      ansi, ansi_length, NULL, NULL);
-  ansi[ansi_length] = 0;
-  return ansi;
-}
-
-#endif  // GTEST_OS_WINDOWS_MOBILE
-
-// Compares two C strings.  Returns true iff they have the same content.
-//
-// Unlike strcmp(), this function can handle NULL argument(s).  A NULL
-// C string is considered different to any non-NULL C string,
-// including the empty string.
-bool String::CStringEquals(const char * lhs, const char * rhs) {
-  if ( lhs == NULL ) return rhs == NULL;
-
-  if ( rhs == NULL ) return false;
-
-  return strcmp(lhs, rhs) == 0;
-}
-
-#if GTEST_HAS_STD_WSTRING || GTEST_HAS_GLOBAL_WSTRING
-
-// Converts an array of wide chars to a narrow string using the UTF-8
-// encoding, and streams the result to the given Message object.
-static void StreamWideCharsToMessage(const wchar_t* wstr, size_t length,
-                                     Message* msg) {
-  for (size_t i = 0; i != length; ) {  // NOLINT
-    if (wstr[i] != L'\0') {
-      *msg << WideStringToUtf8(wstr + i, static_cast(length - i));
-      while (i != length && wstr[i] != L'\0')
-        i++;
-    } else {
-      *msg << '\0';
-      i++;
-    }
-  }
-}
-
-#endif  // GTEST_HAS_STD_WSTRING || GTEST_HAS_GLOBAL_WSTRING
-
-}  // namespace internal
-
-// Constructs an empty Message.
-// We allocate the stringstream separately because otherwise each use of
-// ASSERT/EXPECT in a procedure adds over 200 bytes to the procedure's
-// stack frame leading to huge stack frames in some cases; gcc does not reuse
-// the stack space.
-Message::Message() : ss_(new ::std::stringstream) {
-  // By default, we want there to be enough precision when printing
-  // a double to a Message.
-  *ss_ << std::setprecision(std::numeric_limits::digits10 + 2);
-}
-
-// These two overloads allow streaming a wide C string to a Message
-// using the UTF-8 encoding.
-Message& Message::operator <<(const wchar_t* wide_c_str) {
-  return *this << internal::String::ShowWideCString(wide_c_str);
-}
-Message& Message::operator <<(wchar_t* wide_c_str) {
-  return *this << internal::String::ShowWideCString(wide_c_str);
-}
-
-#if GTEST_HAS_STD_WSTRING
-// Converts the given wide string to a narrow string using the UTF-8
-// encoding, and streams the result to this Message object.
-Message& Message::operator <<(const ::std::wstring& wstr) {
-  internal::StreamWideCharsToMessage(wstr.c_str(), wstr.length(), this);
-  return *this;
-}
-#endif  // GTEST_HAS_STD_WSTRING
-
-#if GTEST_HAS_GLOBAL_WSTRING
-// Converts the given wide string to a narrow string using the UTF-8
-// encoding, and streams the result to this Message object.
-Message& Message::operator <<(const ::wstring& wstr) {
-  internal::StreamWideCharsToMessage(wstr.c_str(), wstr.length(), this);
-  return *this;
-}
-#endif  // GTEST_HAS_GLOBAL_WSTRING
-
-// Gets the text streamed to this object so far as an std::string.
-// Each '\0' character in the buffer is replaced with "\\0".
-std::string Message::GetString() const {
-  return internal::StringStreamToString(ss_.get());
-}
-
-// AssertionResult constructors.
-// Used in EXPECT_TRUE/FALSE(assertion_result).
-AssertionResult::AssertionResult(const AssertionResult& other)
-    : success_(other.success_),
-      message_(other.message_.get() != NULL ?
-               new ::std::string(*other.message_) :
-               static_cast< ::std::string*>(NULL)) {
-}
-
-// Returns the assertion's negation. Used with EXPECT/ASSERT_FALSE.
-AssertionResult AssertionResult::operator!() const {
-  AssertionResult negation(!success_);
-  if (message_.get() != NULL)
-    negation << *message_;
-  return negation;
-}
-
-// Makes a successful assertion result.
-AssertionResult AssertionSuccess() {
-  return AssertionResult(true);
-}
-
-// Makes a failed assertion result.
-AssertionResult AssertionFailure() {
-  return AssertionResult(false);
-}
-
-// Makes a failed assertion result with the given failure message.
-// Deprecated; use AssertionFailure() << message.
-AssertionResult AssertionFailure(const Message& message) {
-  return AssertionFailure() << message;
-}
-
-namespace internal {
-
-// Constructs and returns the message for an equality assertion
-// (e.g. ASSERT_EQ, EXPECT_STREQ, etc) failure.
-//
-// The first four parameters are the expressions used in the assertion
-// and their values, as strings.  For example, for ASSERT_EQ(foo, bar)
-// where foo is 5 and bar is 6, we have:
-//
-//   expected_expression: "foo"
-//   actual_expression:   "bar"
-//   expected_value:      "5"
-//   actual_value:        "6"
-//
-// The ignoring_case parameter is true iff the assertion is a
-// *_STRCASEEQ*.  When it's true, the string " (ignoring case)" will
-// be inserted into the message.
-AssertionResult EqFailure(const char* expected_expression,
-                          const char* actual_expression,
-                          const std::string& expected_value,
-                          const std::string& actual_value,
-                          bool ignoring_case) {
-  Message msg;
-  msg << "Value of: " << actual_expression;
-  if (actual_value != actual_expression) {
-    msg << "\n  Actual: " << actual_value;
-  }
-
-  msg << "\nExpected: " << expected_expression;
-  if (ignoring_case) {
-    msg << " (ignoring case)";
-  }
-  if (expected_value != expected_expression) {
-    msg << "\nWhich is: " << expected_value;
-  }
-
-  return AssertionFailure() << msg;
-}
-
-// Constructs a failure message for Boolean assertions such as EXPECT_TRUE.
-std::string GetBoolAssertionFailureMessage(
-    const AssertionResult& assertion_result,
-    const char* expression_text,
-    const char* actual_predicate_value,
-    const char* expected_predicate_value) {
-  const char* actual_message = assertion_result.message();
-  Message msg;
-  msg << "Value of: " << expression_text
-      << "\n  Actual: " << actual_predicate_value;
-  if (actual_message[0] != '\0')
-    msg << " (" << actual_message << ")";
-  msg << "\nExpected: " << expected_predicate_value;
-  return msg.GetString();
-}
-
-// Helper function for implementing ASSERT_NEAR.
-AssertionResult DoubleNearPredFormat(const char* expr1,
-                                     const char* expr2,
-                                     const char* abs_error_expr,
-                                     double val1,
-                                     double val2,
-                                     double abs_error) {
-  const double diff = fabs(val1 - val2);
-  if (diff <= abs_error) return AssertionSuccess();
-
-  // TODO(wan): do not print the value of an expression if it's
-  // already a literal.
-  return AssertionFailure()
-      << "The difference between " << expr1 << " and " << expr2
-      << " is " << diff << ", which exceeds " << abs_error_expr << ", where\n"
-      << expr1 << " evaluates to " << val1 << ",\n"
-      << expr2 << " evaluates to " << val2 << ", and\n"
-      << abs_error_expr << " evaluates to " << abs_error << ".";
-}
-
-
-// Helper template for implementing FloatLE() and DoubleLE().
-template 
-AssertionResult FloatingPointLE(const char* expr1,
-                                const char* expr2,
-                                RawType val1,
-                                RawType val2) {
-  // Returns success if val1 is less than val2,
-  if (val1 < val2) {
-    return AssertionSuccess();
-  }
-
-  // or if val1 is almost equal to val2.
-  const FloatingPoint lhs(val1), rhs(val2);
-  if (lhs.AlmostEquals(rhs)) {
-    return AssertionSuccess();
-  }
-
-  // Note that the above two checks will both fail if either val1 or
-  // val2 is NaN, as the IEEE floating-point standard requires that
-  // any predicate involving a NaN must return false.
-
-  ::std::stringstream val1_ss;
-  val1_ss << std::setprecision(std::numeric_limits::digits10 + 2)
-          << val1;
-
-  ::std::stringstream val2_ss;
-  val2_ss << std::setprecision(std::numeric_limits::digits10 + 2)
-          << val2;
-
-  return AssertionFailure()
-      << "Expected: (" << expr1 << ") <= (" << expr2 << ")\n"
-      << "  Actual: " << StringStreamToString(&val1_ss) << " vs "
-      << StringStreamToString(&val2_ss);
-}
-
-}  // namespace internal
-
-// Asserts that val1 is less than, or almost equal to, val2.  Fails
-// otherwise.  In particular, it fails if either val1 or val2 is NaN.
-AssertionResult FloatLE(const char* expr1, const char* expr2,
-                        float val1, float val2) {
-  return internal::FloatingPointLE(expr1, expr2, val1, val2);
-}
-
-// Asserts that val1 is less than, or almost equal to, val2.  Fails
-// otherwise.  In particular, it fails if either val1 or val2 is NaN.
-AssertionResult DoubleLE(const char* expr1, const char* expr2,
-                         double val1, double val2) {
-  return internal::FloatingPointLE(expr1, expr2, val1, val2);
-}
-
-namespace internal {
-
-// The helper function for {ASSERT|EXPECT}_EQ with int or enum
-// arguments.
-AssertionResult CmpHelperEQ(const char* expected_expression,
-                            const char* actual_expression,
-                            BiggestInt expected,
-                            BiggestInt actual) {
-  if (expected == actual) {
-    return AssertionSuccess();
-  }
-
-  return EqFailure(expected_expression,
-                   actual_expression,
-                   FormatForComparisonFailureMessage(expected, actual),
-                   FormatForComparisonFailureMessage(actual, expected),
-                   false);
-}
-
-// A macro for implementing the helper functions needed to implement
-// ASSERT_?? and EXPECT_?? with integer or enum arguments.  It is here
-// just to avoid copy-and-paste of similar code.
-#define GTEST_IMPL_CMP_HELPER_(op_name, op)\
-AssertionResult CmpHelper##op_name(const char* expr1, const char* expr2, \
-                                   BiggestInt val1, BiggestInt val2) {\
-  if (val1 op val2) {\
-    return AssertionSuccess();\
-  } else {\
-    return AssertionFailure() \
-        << "Expected: (" << expr1 << ") " #op " (" << expr2\
-        << "), actual: " << FormatForComparisonFailureMessage(val1, val2)\
-        << " vs " << FormatForComparisonFailureMessage(val2, val1);\
-  }\
-}
-
-// Implements the helper function for {ASSERT|EXPECT}_NE with int or
-// enum arguments.
-GTEST_IMPL_CMP_HELPER_(NE, !=)
-// Implements the helper function for {ASSERT|EXPECT}_LE with int or
-// enum arguments.
-GTEST_IMPL_CMP_HELPER_(LE, <=)
-// Implements the helper function for {ASSERT|EXPECT}_LT with int or
-// enum arguments.
-GTEST_IMPL_CMP_HELPER_(LT, < )
-// Implements the helper function for {ASSERT|EXPECT}_GE with int or
-// enum arguments.
-GTEST_IMPL_CMP_HELPER_(GE, >=)
-// Implements the helper function for {ASSERT|EXPECT}_GT with int or
-// enum arguments.
-GTEST_IMPL_CMP_HELPER_(GT, > )
-
-#undef GTEST_IMPL_CMP_HELPER_
-
-// The helper function for {ASSERT|EXPECT}_STREQ.
-AssertionResult CmpHelperSTREQ(const char* expected_expression,
-                               const char* actual_expression,
-                               const char* expected,
-                               const char* actual) {
-  if (String::CStringEquals(expected, actual)) {
-    return AssertionSuccess();
-  }
-
-  return EqFailure(expected_expression,
-                   actual_expression,
-                   PrintToString(expected),
-                   PrintToString(actual),
-                   false);
-}
-
-// The helper function for {ASSERT|EXPECT}_STRCASEEQ.
-AssertionResult CmpHelperSTRCASEEQ(const char* expected_expression,
-                                   const char* actual_expression,
-                                   const char* expected,
-                                   const char* actual) {
-  if (String::CaseInsensitiveCStringEquals(expected, actual)) {
-    return AssertionSuccess();
-  }
-
-  return EqFailure(expected_expression,
-                   actual_expression,
-                   PrintToString(expected),
-                   PrintToString(actual),
-                   true);
-}
-
-// The helper function for {ASSERT|EXPECT}_STRNE.
-AssertionResult CmpHelperSTRNE(const char* s1_expression,
-                               const char* s2_expression,
-                               const char* s1,
-                               const char* s2) {
-  if (!String::CStringEquals(s1, s2)) {
-    return AssertionSuccess();
-  } else {
-    return AssertionFailure() << "Expected: (" << s1_expression << ") != ("
-                              << s2_expression << "), actual: \""
-                              << s1 << "\" vs \"" << s2 << "\"";
-  }
-}
-
-// The helper function for {ASSERT|EXPECT}_STRCASENE.
-AssertionResult CmpHelperSTRCASENE(const char* s1_expression,
-                                   const char* s2_expression,
-                                   const char* s1,
-                                   const char* s2) {
-  if (!String::CaseInsensitiveCStringEquals(s1, s2)) {
-    return AssertionSuccess();
-  } else {
-    return AssertionFailure()
-        << "Expected: (" << s1_expression << ") != ("
-        << s2_expression << ") (ignoring case), actual: \""
-        << s1 << "\" vs \"" << s2 << "\"";
-  }
-}
-
-}  // namespace internal
-
-namespace {
-
-// Helper functions for implementing IsSubString() and IsNotSubstring().
-
-// This group of overloaded functions return true iff needle is a
-// substring of haystack.  NULL is considered a substring of itself
-// only.
-
-bool IsSubstringPred(const char* needle, const char* haystack) {
-  if (needle == NULL || haystack == NULL)
-    return needle == haystack;
-
-  return strstr(haystack, needle) != NULL;
-}
-
-bool IsSubstringPred(const wchar_t* needle, const wchar_t* haystack) {
-  if (needle == NULL || haystack == NULL)
-    return needle == haystack;
-
-  return wcsstr(haystack, needle) != NULL;
-}
-
-// StringType here can be either ::std::string or ::std::wstring.
-template 
-bool IsSubstringPred(const StringType& needle,
-                     const StringType& haystack) {
-  return haystack.find(needle) != StringType::npos;
-}
-
-// This function implements either IsSubstring() or IsNotSubstring(),
-// depending on the value of the expected_to_be_substring parameter.
-// StringType here can be const char*, const wchar_t*, ::std::string,
-// or ::std::wstring.
-template 
-AssertionResult IsSubstringImpl(
-    bool expected_to_be_substring,
-    const char* needle_expr, const char* haystack_expr,
-    const StringType& needle, const StringType& haystack) {
-  if (IsSubstringPred(needle, haystack) == expected_to_be_substring)
-    return AssertionSuccess();
-
-  const bool is_wide_string = sizeof(needle[0]) > 1;
-  const char* const begin_string_quote = is_wide_string ? "L\"" : "\"";
-  return AssertionFailure()
-      << "Value of: " << needle_expr << "\n"
-      << "  Actual: " << begin_string_quote << needle << "\"\n"
-      << "Expected: " << (expected_to_be_substring ? "" : "not ")
-      << "a substring of " << haystack_expr << "\n"
-      << "Which is: " << begin_string_quote << haystack << "\"";
-}
-
-}  // namespace
-
-// IsSubstring() and IsNotSubstring() check whether needle is a
-// substring of haystack (NULL is considered a substring of itself
-// only), and return an appropriate error message when they fail.
-
-AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const char* needle, const char* haystack) {
-  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
-}
-
-AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const wchar_t* needle, const wchar_t* haystack) {
-  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
-}
-
-AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const char* needle, const char* haystack) {
-  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
-}
-
-AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const wchar_t* needle, const wchar_t* haystack) {
-  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
-}
-
-AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::string& needle, const ::std::string& haystack) {
-  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
-}
-
-AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::string& needle, const ::std::string& haystack) {
-  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
-}
-
-#if GTEST_HAS_STD_WSTRING
-AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::wstring& needle, const ::std::wstring& haystack) {
-  return IsSubstringImpl(true, needle_expr, haystack_expr, needle, haystack);
-}
-
-AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::wstring& needle, const ::std::wstring& haystack) {
-  return IsSubstringImpl(false, needle_expr, haystack_expr, needle, haystack);
-}
-#endif  // GTEST_HAS_STD_WSTRING
-
-namespace internal {
-
-#if GTEST_OS_WINDOWS
-
-namespace {
-
-// Helper function for IsHRESULT{SuccessFailure} predicates
-AssertionResult HRESULTFailureHelper(const char* expr,
-                                     const char* expected,
-                                     long hr) {  // NOLINT
-# if GTEST_OS_WINDOWS_MOBILE
-
-  // Windows CE doesn't support FormatMessage.
-  const char error_text[] = "";
-
-# else
-
-  // Looks up the human-readable system message for the HRESULT code
-  // and since we're not passing any params to FormatMessage, we don't
-  // want inserts expanded.
-  const DWORD kFlags = FORMAT_MESSAGE_FROM_SYSTEM |
-                       FORMAT_MESSAGE_IGNORE_INSERTS;
-  const DWORD kBufSize = 4096;
-  // Gets the system's human readable message string for this HRESULT.
-  char error_text[kBufSize] = { '\0' };
-  DWORD message_length = ::FormatMessageA(kFlags,
-                                          0,  // no source, we're asking system
-                                          hr,  // the error
-                                          0,  // no line width restrictions
-                                          error_text,  // output buffer
-                                          kBufSize,  // buf size
-                                          NULL);  // no arguments for inserts
-  // Trims tailing white space (FormatMessage leaves a trailing CR-LF)
-  for (; message_length && IsSpace(error_text[message_length - 1]);
-          --message_length) {
-    error_text[message_length - 1] = '\0';
-  }
-
-# endif  // GTEST_OS_WINDOWS_MOBILE
-
-  const std::string error_hex("0x" + String::FormatHexInt(hr));
-  return ::testing::AssertionFailure()
-      << "Expected: " << expr << " " << expected << ".\n"
-      << "  Actual: " << error_hex << " " << error_text << "\n";
-}
-
-}  // namespace
-
-AssertionResult IsHRESULTSuccess(const char* expr, long hr) {  // NOLINT
-  if (SUCCEEDED(hr)) {
-    return AssertionSuccess();
-  }
-  return HRESULTFailureHelper(expr, "succeeds", hr);
-}
-
-AssertionResult IsHRESULTFailure(const char* expr, long hr) {  // NOLINT
-  if (FAILED(hr)) {
-    return AssertionSuccess();
-  }
-  return HRESULTFailureHelper(expr, "fails", hr);
-}
-
-#endif  // GTEST_OS_WINDOWS
-
-// Utility functions for encoding Unicode text (wide strings) in
-// UTF-8.
-
-// A Unicode code-point can have upto 21 bits, and is encoded in UTF-8
-// like this:
-//
-// Code-point length   Encoding
-//   0 -  7 bits       0xxxxxxx
-//   8 - 11 bits       110xxxxx 10xxxxxx
-//  12 - 16 bits       1110xxxx 10xxxxxx 10xxxxxx
-//  17 - 21 bits       11110xxx 10xxxxxx 10xxxxxx 10xxxxxx
-
-// The maximum code-point a one-byte UTF-8 sequence can represent.
-const UInt32 kMaxCodePoint1 = (static_cast(1) <<  7) - 1;
-
-// The maximum code-point a two-byte UTF-8 sequence can represent.
-const UInt32 kMaxCodePoint2 = (static_cast(1) << (5 + 6)) - 1;
-
-// The maximum code-point a three-byte UTF-8 sequence can represent.
-const UInt32 kMaxCodePoint3 = (static_cast(1) << (4 + 2*6)) - 1;
-
-// The maximum code-point a four-byte UTF-8 sequence can represent.
-const UInt32 kMaxCodePoint4 = (static_cast(1) << (3 + 3*6)) - 1;
-
-// Chops off the n lowest bits from a bit pattern.  Returns the n
-// lowest bits.  As a side effect, the original bit pattern will be
-// shifted to the right by n bits.
-inline UInt32 ChopLowBits(UInt32* bits, int n) {
-  const UInt32 low_bits = *bits & ((static_cast(1) << n) - 1);
-  *bits >>= n;
-  return low_bits;
-}
-
-// Converts a Unicode code point to a narrow string in UTF-8 encoding.
-// code_point parameter is of type UInt32 because wchar_t may not be
-// wide enough to contain a code point.
-// If the code_point is not a valid Unicode code point
-// (i.e. outside of Unicode range U+0 to U+10FFFF) it will be converted
-// to "(Invalid Unicode 0xXXXXXXXX)".
-std::string CodePointToUtf8(UInt32 code_point) {
-  if (code_point > kMaxCodePoint4) {
-    return "(Invalid Unicode 0x" + String::FormatHexInt(code_point) + ")";
-  }
-
-  char str[5];  // Big enough for the largest valid code point.
-  if (code_point <= kMaxCodePoint1) {
-    str[1] = '\0';
-    str[0] = static_cast(code_point);                          // 0xxxxxxx
-  } else if (code_point <= kMaxCodePoint2) {
-    str[2] = '\0';
-    str[1] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
-    str[0] = static_cast(0xC0 | code_point);                   // 110xxxxx
-  } else if (code_point <= kMaxCodePoint3) {
-    str[3] = '\0';
-    str[2] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
-    str[1] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
-    str[0] = static_cast(0xE0 | code_point);                   // 1110xxxx
-  } else {  // code_point <= kMaxCodePoint4
-    str[4] = '\0';
-    str[3] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
-    str[2] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
-    str[1] = static_cast(0x80 | ChopLowBits(&code_point, 6));  // 10xxxxxx
-    str[0] = static_cast(0xF0 | code_point);                   // 11110xxx
-  }
-  return str;
-}
-
-// The following two functions only make sense if the the system
-// uses UTF-16 for wide string encoding. All supported systems
-// with 16 bit wchar_t (Windows, Cygwin, Symbian OS) do use UTF-16.
-
-// Determines if the arguments constitute UTF-16 surrogate pair
-// and thus should be combined into a single Unicode code point
-// using CreateCodePointFromUtf16SurrogatePair.
-inline bool IsUtf16SurrogatePair(wchar_t first, wchar_t second) {
-  return sizeof(wchar_t) == 2 &&
-      (first & 0xFC00) == 0xD800 && (second & 0xFC00) == 0xDC00;
-}
-
-// Creates a Unicode code point from UTF16 surrogate pair.
-inline UInt32 CreateCodePointFromUtf16SurrogatePair(wchar_t first,
-                                                    wchar_t second) {
-  const UInt32 mask = (1 << 10) - 1;
-  return (sizeof(wchar_t) == 2) ?
-      (((first & mask) << 10) | (second & mask)) + 0x10000 :
-      // This function should not be called when the condition is
-      // false, but we provide a sensible default in case it is.
-      static_cast(first);
-}
-
-// Converts a wide string to a narrow string in UTF-8 encoding.
-// The wide string is assumed to have the following encoding:
-//   UTF-16 if sizeof(wchar_t) == 2 (on Windows, Cygwin, Symbian OS)
-//   UTF-32 if sizeof(wchar_t) == 4 (on Linux)
-// Parameter str points to a null-terminated wide string.
-// Parameter num_chars may additionally limit the number
-// of wchar_t characters processed. -1 is used when the entire string
-// should be processed.
-// If the string contains code points that are not valid Unicode code points
-// (i.e. outside of Unicode range U+0 to U+10FFFF) they will be output
-// as '(Invalid Unicode 0xXXXXXXXX)'. If the string is in UTF16 encoding
-// and contains invalid UTF-16 surrogate pairs, values in those pairs
-// will be encoded as individual Unicode characters from Basic Normal Plane.
-std::string WideStringToUtf8(const wchar_t* str, int num_chars) {
-  if (num_chars == -1)
-    num_chars = static_cast(wcslen(str));
-
-  ::std::stringstream stream;
-  for (int i = 0; i < num_chars; ++i) {
-    UInt32 unicode_code_point;
-
-    if (str[i] == L'\0') {
-      break;
-    } else if (i + 1 < num_chars && IsUtf16SurrogatePair(str[i], str[i + 1])) {
-      unicode_code_point = CreateCodePointFromUtf16SurrogatePair(str[i],
-                                                                 str[i + 1]);
-      i++;
-    } else {
-      unicode_code_point = static_cast(str[i]);
-    }
-
-    stream << CodePointToUtf8(unicode_code_point);
-  }
-  return StringStreamToString(&stream);
-}
-
-// Converts a wide C string to an std::string using the UTF-8 encoding.
-// NULL will be converted to "(null)".
-std::string String::ShowWideCString(const wchar_t * wide_c_str) {
-  if (wide_c_str == NULL)  return "(null)";
-
-  return internal::WideStringToUtf8(wide_c_str, -1);
-}
-
-// Compares two wide C strings.  Returns true iff they have the same
-// content.
-//
-// Unlike wcscmp(), this function can handle NULL argument(s).  A NULL
-// C string is considered different to any non-NULL C string,
-// including the empty string.
-bool String::WideCStringEquals(const wchar_t * lhs, const wchar_t * rhs) {
-  if (lhs == NULL) return rhs == NULL;
-
-  if (rhs == NULL) return false;
-
-  return wcscmp(lhs, rhs) == 0;
-}
-
-// Helper function for *_STREQ on wide strings.
-AssertionResult CmpHelperSTREQ(const char* expected_expression,
-                               const char* actual_expression,
-                               const wchar_t* expected,
-                               const wchar_t* actual) {
-  if (String::WideCStringEquals(expected, actual)) {
-    return AssertionSuccess();
-  }
-
-  return EqFailure(expected_expression,
-                   actual_expression,
-                   PrintToString(expected),
-                   PrintToString(actual),
-                   false);
-}
-
-// Helper function for *_STRNE on wide strings.
-AssertionResult CmpHelperSTRNE(const char* s1_expression,
-                               const char* s2_expression,
-                               const wchar_t* s1,
-                               const wchar_t* s2) {
-  if (!String::WideCStringEquals(s1, s2)) {
-    return AssertionSuccess();
-  }
-
-  return AssertionFailure() << "Expected: (" << s1_expression << ") != ("
-                            << s2_expression << "), actual: "
-                            << PrintToString(s1)
-                            << " vs " << PrintToString(s2);
-}
-
-// Compares two C strings, ignoring case.  Returns true iff they have
-// the same content.
-//
-// Unlike strcasecmp(), this function can handle NULL argument(s).  A
-// NULL C string is considered different to any non-NULL C string,
-// including the empty string.
-bool String::CaseInsensitiveCStringEquals(const char * lhs, const char * rhs) {
-  if (lhs == NULL)
-    return rhs == NULL;
-  if (rhs == NULL)
-    return false;
-  return posix::StrCaseCmp(lhs, rhs) == 0;
-}
-
-  // Compares two wide C strings, ignoring case.  Returns true iff they
-  // have the same content.
-  //
-  // Unlike wcscasecmp(), this function can handle NULL argument(s).
-  // A NULL C string is considered different to any non-NULL wide C string,
-  // including the empty string.
-  // NB: The implementations on different platforms slightly differ.
-  // On windows, this method uses _wcsicmp which compares according to LC_CTYPE
-  // environment variable. On GNU platform this method uses wcscasecmp
-  // which compares according to LC_CTYPE category of the current locale.
-  // On MacOS X, it uses towlower, which also uses LC_CTYPE category of the
-  // current locale.
-bool String::CaseInsensitiveWideCStringEquals(const wchar_t* lhs,
-                                              const wchar_t* rhs) {
-  if (lhs == NULL) return rhs == NULL;
-
-  if (rhs == NULL) return false;
-
-#if GTEST_OS_WINDOWS
-  return _wcsicmp(lhs, rhs) == 0;
-#elif GTEST_OS_LINUX && !GTEST_OS_LINUX_ANDROID
-  return wcscasecmp(lhs, rhs) == 0;
-#else
-  // Android, Mac OS X and Cygwin don't define wcscasecmp.
-  // Other unknown OSes may not define it either.
-  wint_t left, right;
-  do {
-    left = towlower(*lhs++);
-    right = towlower(*rhs++);
-  } while (left && left == right);
-  return left == right;
-#endif  // OS selector
-}
-
-// Returns true iff str ends with the given suffix, ignoring case.
-// Any string is considered to end with an empty suffix.
-bool String::EndsWithCaseInsensitive(
-    const std::string& str, const std::string& suffix) {
-  const size_t str_len = str.length();
-  const size_t suffix_len = suffix.length();
-  return (str_len >= suffix_len) &&
-         CaseInsensitiveCStringEquals(str.c_str() + str_len - suffix_len,
-                                      suffix.c_str());
-}
-
-// Formats an int value as "%02d".
-std::string String::FormatIntWidth2(int value) {
-  std::stringstream ss;
-  ss << std::setfill('0') << std::setw(2) << value;
-  return ss.str();
-}
-
-// Formats an int value as "%X".
-std::string String::FormatHexInt(int value) {
-  std::stringstream ss;
-  ss << std::hex << std::uppercase << value;
-  return ss.str();
-}
-
-// Formats a byte as "%02X".
-std::string String::FormatByte(unsigned char value) {
-  std::stringstream ss;
-  ss << std::setfill('0') << std::setw(2) << std::hex << std::uppercase
-     << static_cast(value);
-  return ss.str();
-}
-
-// Converts the buffer in a stringstream to an std::string, converting NUL
-// bytes to "\\0" along the way.
-std::string StringStreamToString(::std::stringstream* ss) {
-  const ::std::string& str = ss->str();
-  const char* const start = str.c_str();
-  const char* const end = start + str.length();
-
-  std::string result;
-  result.reserve(2 * (end - start));
-  for (const char* ch = start; ch != end; ++ch) {
-    if (*ch == '\0') {
-      result += "\\0";  // Replaces NUL with "\\0";
-    } else {
-      result += *ch;
-    }
-  }
-
-  return result;
-}
-
-// Appends the user-supplied message to the Google-Test-generated message.
-std::string AppendUserMessage(const std::string& gtest_msg,
-                              const Message& user_msg) {
-  // Appends the user message if it's non-empty.
-  const std::string user_msg_string = user_msg.GetString();
-  if (user_msg_string.empty()) {
-    return gtest_msg;
-  }
-
-  return gtest_msg + "\n" + user_msg_string;
-}
-
-}  // namespace internal
-
-// class TestResult
-
-// Creates an empty TestResult.
-TestResult::TestResult()
-    : death_test_count_(0),
-      elapsed_time_(0) {
-}
-
-// D'tor.
-TestResult::~TestResult() {
-}
-
-// Returns the i-th test part result among all the results. i can
-// range from 0 to total_part_count() - 1. If i is not in that range,
-// aborts the program.
-const TestPartResult& TestResult::GetTestPartResult(int i) const {
-  if (i < 0 || i >= total_part_count())
-    internal::posix::Abort();
-  return test_part_results_.at(i);
-}
-
-// Returns the i-th test property. i can range from 0 to
-// test_property_count() - 1. If i is not in that range, aborts the
-// program.
-const TestProperty& TestResult::GetTestProperty(int i) const {
-  if (i < 0 || i >= test_property_count())
-    internal::posix::Abort();
-  return test_properties_.at(i);
-}
-
-// Clears the test part results.
-void TestResult::ClearTestPartResults() {
-  test_part_results_.clear();
-}
-
-// Adds a test part result to the list.
-void TestResult::AddTestPartResult(const TestPartResult& test_part_result) {
-  test_part_results_.push_back(test_part_result);
-}
-
-// Adds a test property to the list. If a property with the same key as the
-// supplied property is already represented, the value of this test_property
-// replaces the old value for that key.
-void TestResult::RecordProperty(const std::string& xml_element,
-                                const TestProperty& test_property) {
-  if (!ValidateTestProperty(xml_element, test_property)) {
-    return;
-  }
-  internal::MutexLock lock(&test_properites_mutex_);
-  const std::vector::iterator property_with_matching_key =
-      std::find_if(test_properties_.begin(), test_properties_.end(),
-                   internal::TestPropertyKeyIs(test_property.key()));
-  if (property_with_matching_key == test_properties_.end()) {
-    test_properties_.push_back(test_property);
-    return;
-  }
-  property_with_matching_key->SetValue(test_property.value());
-}
-
-// The list of reserved attributes used in the  element of XML
-// output.
-static const char* const kReservedTestSuitesAttributes[] = {
-  "disabled",
-  "errors",
-  "failures",
-  "name",
-  "random_seed",
-  "tests",
-  "time",
-  "timestamp"
-};
-
-// The list of reserved attributes used in the  element of XML
-// output.
-static const char* const kReservedTestSuiteAttributes[] = {
-  "disabled",
-  "errors",
-  "failures",
-  "name",
-  "tests",
-  "time"
-};
-
-// The list of reserved attributes used in the  element of XML output.
-static const char* const kReservedTestCaseAttributes[] = {
-  "classname",
-  "name",
-  "status",
-  "time",
-  "type_param",
-  "value_param"
-};
-
-template 
-std::vector ArrayAsVector(const char* const (&array)[kSize]) {
-  return std::vector(array, array + kSize);
-}
-
-static std::vector GetReservedAttributesForElement(
-    const std::string& xml_element) {
-  if (xml_element == "testsuites") {
-    return ArrayAsVector(kReservedTestSuitesAttributes);
-  } else if (xml_element == "testsuite") {
-    return ArrayAsVector(kReservedTestSuiteAttributes);
-  } else if (xml_element == "testcase") {
-    return ArrayAsVector(kReservedTestCaseAttributes);
-  } else {
-    GTEST_CHECK_(false) << "Unrecognized xml_element provided: " << xml_element;
-  }
-  // This code is unreachable but some compilers may not realizes that.
-  return std::vector();
-}
-
-static std::string FormatWordList(const std::vector& words) {
-  Message word_list;
-  for (size_t i = 0; i < words.size(); ++i) {
-    if (i > 0 && words.size() > 2) {
-      word_list << ", ";
-    }
-    if (i == words.size() - 1) {
-      word_list << "and ";
-    }
-    word_list << "'" << words[i] << "'";
-  }
-  return word_list.GetString();
-}
-
-bool ValidateTestPropertyName(const std::string& property_name,
-                              const std::vector& reserved_names) {
-  if (std::find(reserved_names.begin(), reserved_names.end(), property_name) !=
-          reserved_names.end()) {
-    ADD_FAILURE() << "Reserved key used in RecordProperty(): " << property_name
-                  << " (" << FormatWordList(reserved_names)
-                  << " are reserved by " << GTEST_NAME_ << ")";
-    return false;
-  }
-  return true;
-}
-
-// Adds a failure if the key is a reserved attribute of the element named
-// xml_element.  Returns true if the property is valid.
-bool TestResult::ValidateTestProperty(const std::string& xml_element,
-                                      const TestProperty& test_property) {
-  return ValidateTestPropertyName(test_property.key(),
-                                  GetReservedAttributesForElement(xml_element));
-}
-
-// Clears the object.
-void TestResult::Clear() {
-  test_part_results_.clear();
-  test_properties_.clear();
-  death_test_count_ = 0;
-  elapsed_time_ = 0;
-}
-
-// Returns true iff the test failed.
-bool TestResult::Failed() const {
-  for (int i = 0; i < total_part_count(); ++i) {
-    if (GetTestPartResult(i).failed())
-      return true;
-  }
-  return false;
-}
-
-// Returns true iff the test part fatally failed.
-static bool TestPartFatallyFailed(const TestPartResult& result) {
-  return result.fatally_failed();
-}
-
-// Returns true iff the test fatally failed.
-bool TestResult::HasFatalFailure() const {
-  return CountIf(test_part_results_, TestPartFatallyFailed) > 0;
-}
-
-// Returns true iff the test part non-fatally failed.
-static bool TestPartNonfatallyFailed(const TestPartResult& result) {
-  return result.nonfatally_failed();
-}
-
-// Returns true iff the test has a non-fatal failure.
-bool TestResult::HasNonfatalFailure() const {
-  return CountIf(test_part_results_, TestPartNonfatallyFailed) > 0;
-}
-
-// Gets the number of all test parts.  This is the sum of the number
-// of successful test parts and the number of failed test parts.
-int TestResult::total_part_count() const {
-  return static_cast(test_part_results_.size());
-}
-
-// Returns the number of the test properties.
-int TestResult::test_property_count() const {
-  return static_cast(test_properties_.size());
-}
-
-// class Test
-
-// Creates a Test object.
-
-// The c'tor saves the values of all Google Test flags.
-Test::Test()
-    : gtest_flag_saver_(new internal::GTestFlagSaver) {
-}
-
-// The d'tor restores the values of all Google Test flags.
-Test::~Test() {
-  delete gtest_flag_saver_;
-}
-
-// Sets up the test fixture.
-//
-// A sub-class may override this.
-void Test::SetUp() {
-}
-
-// Tears down the test fixture.
-//
-// A sub-class may override this.
-void Test::TearDown() {
-}
-
-// Allows user supplied key value pairs to be recorded for later output.
-void Test::RecordProperty(const std::string& key, const std::string& value) {
-  UnitTest::GetInstance()->RecordProperty(key, value);
-}
-
-// Allows user supplied key value pairs to be recorded for later output.
-void Test::RecordProperty(const std::string& key, int value) {
-  Message value_message;
-  value_message << value;
-  RecordProperty(key, value_message.GetString().c_str());
-}
-
-namespace internal {
-
-void ReportFailureInUnknownLocation(TestPartResult::Type result_type,
-                                    const std::string& message) {
-  // This function is a friend of UnitTest and as such has access to
-  // AddTestPartResult.
-  UnitTest::GetInstance()->AddTestPartResult(
-      result_type,
-      NULL,  // No info about the source file where the exception occurred.
-      -1,    // We have no info on which line caused the exception.
-      message,
-      "");   // No stack trace, either.
-}
-
-}  // namespace internal
-
-// Google Test requires all tests in the same test case to use the same test
-// fixture class.  This function checks if the current test has the
-// same fixture class as the first test in the current test case.  If
-// yes, it returns true; otherwise it generates a Google Test failure and
-// returns false.
-bool Test::HasSameFixtureClass() {
-  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
-  const TestCase* const test_case = impl->current_test_case();
-
-  // Info about the first test in the current test case.
-  const TestInfo* const first_test_info = test_case->test_info_list()[0];
-  const internal::TypeId first_fixture_id = first_test_info->fixture_class_id_;
-  const char* const first_test_name = first_test_info->name();
-
-  // Info about the current test.
-  const TestInfo* const this_test_info = impl->current_test_info();
-  const internal::TypeId this_fixture_id = this_test_info->fixture_class_id_;
-  const char* const this_test_name = this_test_info->name();
-
-  if (this_fixture_id != first_fixture_id) {
-    // Is the first test defined using TEST?
-    const bool first_is_TEST = first_fixture_id == internal::GetTestTypeId();
-    // Is this test defined using TEST?
-    const bool this_is_TEST = this_fixture_id == internal::GetTestTypeId();
-
-    if (first_is_TEST || this_is_TEST) {
-      // The user mixed TEST and TEST_F in this test case - we'll tell
-      // him/her how to fix it.
-
-      // Gets the name of the TEST and the name of the TEST_F.  Note
-      // that first_is_TEST and this_is_TEST cannot both be true, as
-      // the fixture IDs are different for the two tests.
-      const char* const TEST_name =
-          first_is_TEST ? first_test_name : this_test_name;
-      const char* const TEST_F_name =
-          first_is_TEST ? this_test_name : first_test_name;
-
-      ADD_FAILURE()
-          << "All tests in the same test case must use the same test fixture\n"
-          << "class, so mixing TEST_F and TEST in the same test case is\n"
-          << "illegal.  In test case " << this_test_info->test_case_name()
-          << ",\n"
-          << "test " << TEST_F_name << " is defined using TEST_F but\n"
-          << "test " << TEST_name << " is defined using TEST.  You probably\n"
-          << "want to change the TEST to TEST_F or move it to another test\n"
-          << "case.";
-    } else {
-      // The user defined two fixture classes with the same name in
-      // two namespaces - we'll tell him/her how to fix it.
-      ADD_FAILURE()
-          << "All tests in the same test case must use the same test fixture\n"
-          << "class.  However, in test case "
-          << this_test_info->test_case_name() << ",\n"
-          << "you defined test " << first_test_name
-          << " and test " << this_test_name << "\n"
-          << "using two different test fixture classes.  This can happen if\n"
-          << "the two classes are from different namespaces or translation\n"
-          << "units and have the same name.  You should probably rename one\n"
-          << "of the classes to put the tests into different test cases.";
-    }
-    return false;
-  }
-
-  return true;
-}
-
-#if GTEST_HAS_SEH
-
-// Adds an "exception thrown" fatal failure to the current test.  This
-// function returns its result via an output parameter pointer because VC++
-// prohibits creation of objects with destructors on stack in functions
-// using __try (see error C2712).
-static std::string* FormatSehExceptionMessage(DWORD exception_code,
-                                              const char* location) {
-  Message message;
-  message << "SEH exception with code 0x" << std::setbase(16) <<
-    exception_code << std::setbase(10) << " thrown in " << location << ".";
-
-  return new std::string(message.GetString());
-}
-
-#endif  // GTEST_HAS_SEH
-
-namespace internal {
-
-#if GTEST_HAS_EXCEPTIONS
-
-// Adds an "exception thrown" fatal failure to the current test.
-static std::string FormatCxxExceptionMessage(const char* description,
-                                             const char* location) {
-  Message message;
-  if (description != NULL) {
-    message << "C++ exception with description \"" << description << "\"";
-  } else {
-    message << "Unknown C++ exception";
-  }
-  message << " thrown in " << location << ".";
-
-  return message.GetString();
-}
-
-static std::string PrintTestPartResultToString(
-    const TestPartResult& test_part_result);
-
-GoogleTestFailureException::GoogleTestFailureException(
-    const TestPartResult& failure)
-    : ::std::runtime_error(PrintTestPartResultToString(failure).c_str()) {}
-
-#endif  // GTEST_HAS_EXCEPTIONS
-
-// We put these helper functions in the internal namespace as IBM's xlC
-// compiler rejects the code if they were declared static.
-
-// Runs the given method and handles SEH exceptions it throws, when
-// SEH is supported; returns the 0-value for type Result in case of an
-// SEH exception.  (Microsoft compilers cannot handle SEH and C++
-// exceptions in the same function.  Therefore, we provide a separate
-// wrapper function for handling SEH exceptions.)
-template 
-Result HandleSehExceptionsInMethodIfSupported(
-    T* object, Result (T::*method)(), const char* location) {
-#if GTEST_HAS_SEH
-  __try {
-    return (object->*method)();
-  } __except (internal::UnitTestOptions::GTestShouldProcessSEH(  // NOLINT
-      GetExceptionCode())) {
-    // We create the exception message on the heap because VC++ prohibits
-    // creation of objects with destructors on stack in functions using __try
-    // (see error C2712).
-    std::string* exception_message = FormatSehExceptionMessage(
-        GetExceptionCode(), location);
-    internal::ReportFailureInUnknownLocation(TestPartResult::kFatalFailure,
-                                             *exception_message);
-    delete exception_message;
-    return static_cast(0);
-  }
-#else
-  (void)location;
-  return (object->*method)();
-#endif  // GTEST_HAS_SEH
-}
-
-// Runs the given method and catches and reports C++ and/or SEH-style
-// exceptions, if they are supported; returns the 0-value for type
-// Result in case of an SEH exception.
-template 
-Result HandleExceptionsInMethodIfSupported(
-    T* object, Result (T::*method)(), const char* location) {
-  // NOTE: The user code can affect the way in which Google Test handles
-  // exceptions by setting GTEST_FLAG(catch_exceptions), but only before
-  // RUN_ALL_TESTS() starts. It is technically possible to check the flag
-  // after the exception is caught and either report or re-throw the
-  // exception based on the flag's value:
-  //
-  // try {
-  //   // Perform the test method.
-  // } catch (...) {
-  //   if (GTEST_FLAG(catch_exceptions))
-  //     // Report the exception as failure.
-  //   else
-  //     throw;  // Re-throws the original exception.
-  // }
-  //
-  // However, the purpose of this flag is to allow the program to drop into
-  // the debugger when the exception is thrown. On most platforms, once the
-  // control enters the catch block, the exception origin information is
-  // lost and the debugger will stop the program at the point of the
-  // re-throw in this function -- instead of at the point of the original
-  // throw statement in the code under test.  For this reason, we perform
-  // the check early, sacrificing the ability to affect Google Test's
-  // exception handling in the method where the exception is thrown.
-  if (internal::GetUnitTestImpl()->catch_exceptions()) {
-#if GTEST_HAS_EXCEPTIONS
-    try {
-      return HandleSehExceptionsInMethodIfSupported(object, method, location);
-    } catch (const internal::GoogleTestFailureException&) {  // NOLINT
-      // This exception type can only be thrown by a failed Google
-      // Test assertion with the intention of letting another testing
-      // framework catch it.  Therefore we just re-throw it.
-      throw;
-    } catch (const std::exception& e) {  // NOLINT
-      internal::ReportFailureInUnknownLocation(
-          TestPartResult::kFatalFailure,
-          FormatCxxExceptionMessage(e.what(), location));
-    } catch (...) {  // NOLINT
-      internal::ReportFailureInUnknownLocation(
-          TestPartResult::kFatalFailure,
-          FormatCxxExceptionMessage(NULL, location));
-    }
-    return static_cast(0);
-#else
-    return HandleSehExceptionsInMethodIfSupported(object, method, location);
-#endif  // GTEST_HAS_EXCEPTIONS
-  } else {
-    return (object->*method)();
-  }
-}
-
-}  // namespace internal
-
-// Runs the test and updates the test result.
-void Test::Run() {
-  if (!HasSameFixtureClass()) return;
-
-  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
-  impl->os_stack_trace_getter()->UponLeavingGTest();
-  internal::HandleExceptionsInMethodIfSupported(this, &Test::SetUp, "SetUp()");
-  // We will run the test only if SetUp() was successful.
-  if (!HasFatalFailure()) {
-    impl->os_stack_trace_getter()->UponLeavingGTest();
-    internal::HandleExceptionsInMethodIfSupported(
-        this, &Test::TestBody, "the test body");
-  }
-
-  // However, we want to clean up as much as possible.  Hence we will
-  // always call TearDown(), even if SetUp() or the test body has
-  // failed.
-  impl->os_stack_trace_getter()->UponLeavingGTest();
-  internal::HandleExceptionsInMethodIfSupported(
-      this, &Test::TearDown, "TearDown()");
-}
-
-// Returns true iff the current test has a fatal failure.
-bool Test::HasFatalFailure() {
-  return internal::GetUnitTestImpl()->current_test_result()->HasFatalFailure();
-}
-
-// Returns true iff the current test has a non-fatal failure.
-bool Test::HasNonfatalFailure() {
-  return internal::GetUnitTestImpl()->current_test_result()->
-      HasNonfatalFailure();
-}
-
-// class TestInfo
-
-// Constructs a TestInfo object. It assumes ownership of the test factory
-// object.
-TestInfo::TestInfo(const std::string& a_test_case_name,
-                   const std::string& a_name,
-                   const char* a_type_param,
-                   const char* a_value_param,
-                   internal::TypeId fixture_class_id,
-                   internal::TestFactoryBase* factory)
-    : test_case_name_(a_test_case_name),
-      name_(a_name),
-      type_param_(a_type_param ? new std::string(a_type_param) : NULL),
-      value_param_(a_value_param ? new std::string(a_value_param) : NULL),
-      fixture_class_id_(fixture_class_id),
-      should_run_(false),
-      is_disabled_(false),
-      matches_filter_(false),
-      factory_(factory),
-      result_() {}
-
-// Destructs a TestInfo object.
-TestInfo::~TestInfo() { delete factory_; }
-
-namespace internal {
-
-// Creates a new TestInfo object and registers it with Google Test;
-// returns the created object.
-//
-// Arguments:
-//
-//   test_case_name:   name of the test case
-//   name:             name of the test
-//   type_param:       the name of the test's type parameter, or NULL if
-//                     this is not a typed or a type-parameterized test.
-//   value_param:      text representation of the test's value parameter,
-//                     or NULL if this is not a value-parameterized test.
-//   fixture_class_id: ID of the test fixture class
-//   set_up_tc:        pointer to the function that sets up the test case
-//   tear_down_tc:     pointer to the function that tears down the test case
-//   factory:          pointer to the factory that creates a test object.
-//                     The newly created TestInfo instance will assume
-//                     ownership of the factory object.
-TestInfo* MakeAndRegisterTestInfo(
-    const char* test_case_name,
-    const char* name,
-    const char* type_param,
-    const char* value_param,
-    TypeId fixture_class_id,
-    SetUpTestCaseFunc set_up_tc,
-    TearDownTestCaseFunc tear_down_tc,
-    TestFactoryBase* factory) {
-  TestInfo* const test_info =
-      new TestInfo(test_case_name, name, type_param, value_param,
-                   fixture_class_id, factory);
-  GetUnitTestImpl()->AddTestInfo(set_up_tc, tear_down_tc, test_info);
-  return test_info;
-}
-
-#if GTEST_HAS_PARAM_TEST
-void ReportInvalidTestCaseType(const char* test_case_name,
-                               const char* file, int line) {
-  Message errors;
-  errors
-      << "Attempted redefinition of test case " << test_case_name << ".\n"
-      << "All tests in the same test case must use the same test fixture\n"
-      << "class.  However, in test case " << test_case_name << ", you tried\n"
-      << "to define a test using a fixture class different from the one\n"
-      << "used earlier. This can happen if the two fixture classes are\n"
-      << "from different namespaces and have the same name. You should\n"
-      << "probably rename one of the classes to put the tests into different\n"
-      << "test cases.";
-
-  fprintf(stderr, "%s %s", FormatFileLocation(file, line).c_str(),
-          errors.GetString().c_str());
-}
-#endif  // GTEST_HAS_PARAM_TEST
-
-}  // namespace internal
-
-namespace {
-
-// A predicate that checks the test name of a TestInfo against a known
-// value.
-//
-// This is used for implementation of the TestCase class only.  We put
-// it in the anonymous namespace to prevent polluting the outer
-// namespace.
-//
-// TestNameIs is copyable.
-
-//Commenting out this class since its not used and wherefor produces warnings
-// class TestNameIs {
-// public:
-//  // Constructor.
-//  //
-//  // TestNameIs has NO default constructor.
-//  explicit TestNameIs(const char* name)
-//      : name_(name) {}
-//
-//  // Returns true iff the test name of test_info matches name_.
-//  bool operator()(const TestInfo * test_info) const {
-//    return test_info && test_info->name() == name_;
-//  }
-//
-// private:
-//  std::string name_;
-//};
-
-}  // namespace
-
-namespace internal {
-
-// This method expands all parameterized tests registered with macros TEST_P
-// and INSTANTIATE_TEST_CASE_P into regular tests and registers those.
-// This will be done just once during the program runtime.
-void UnitTestImpl::RegisterParameterizedTests() {
-#if GTEST_HAS_PARAM_TEST
-  if (!parameterized_tests_registered_) {
-    parameterized_test_registry_.RegisterTests();
-    parameterized_tests_registered_ = true;
-  }
-#endif
-}
-
-}  // namespace internal
-
-// Creates the test object, runs it, records its result, and then
-// deletes it.
-void TestInfo::Run() {
-  if (!should_run_) return;
-
-  // Tells UnitTest where to store test result.
-  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
-  impl->set_current_test_info(this);
-
-  TestEventListener* repeater = UnitTest::GetInstance()->listeners().repeater();
-
-  // Notifies the unit test event listeners that a test is about to start.
-  repeater->OnTestStart(*this);
-
-  const TimeInMillis start = internal::GetTimeInMillis();
-
-  impl->os_stack_trace_getter()->UponLeavingGTest();
-
-  // Creates the test object.
-  Test* const test = internal::HandleExceptionsInMethodIfSupported(
-      factory_, &internal::TestFactoryBase::CreateTest,
-      "the test fixture's constructor");
-
-  // Runs the test only if the test object was created and its
-  // constructor didn't generate a fatal failure.
-  if ((test != NULL) && !Test::HasFatalFailure()) {
-    // This doesn't throw as all user code that can throw are wrapped into
-    // exception handling code.
-    test->Run();
-  }
-
-  // Deletes the test object.
-  impl->os_stack_trace_getter()->UponLeavingGTest();
-  internal::HandleExceptionsInMethodIfSupported(
-      test, &Test::DeleteSelf_, "the test fixture's destructor");
-
-  result_.set_elapsed_time(internal::GetTimeInMillis() - start);
-
-  // Notifies the unit test event listener that a test has just finished.
-  repeater->OnTestEnd(*this);
-
-  // Tells UnitTest to stop associating assertion results to this
-  // test.
-  impl->set_current_test_info(NULL);
-}
-
-// class TestCase
-
-// Gets the number of successful tests in this test case.
-int TestCase::successful_test_count() const {
-  return CountIf(test_info_list_, TestPassed);
-}
-
-// Gets the number of failed tests in this test case.
-int TestCase::failed_test_count() const {
-  return CountIf(test_info_list_, TestFailed);
-}
-
-// Gets the number of disabled tests that will be reported in the XML report.
-int TestCase::reportable_disabled_test_count() const {
-  return CountIf(test_info_list_, TestReportableDisabled);
-}
-
-// Gets the number of disabled tests in this test case.
-int TestCase::disabled_test_count() const {
-  return CountIf(test_info_list_, TestDisabled);
-}
-
-// Gets the number of tests to be printed in the XML report.
-int TestCase::reportable_test_count() const {
-  return CountIf(test_info_list_, TestReportable);
-}
-
-// Get the number of tests in this test case that should run.
-int TestCase::test_to_run_count() const {
-  return CountIf(test_info_list_, ShouldRunTest);
-}
-
-// Gets the number of all tests.
-int TestCase::total_test_count() const {
-  return static_cast(test_info_list_.size());
-}
-
-// Creates a TestCase with the given name.
-//
-// Arguments:
-//
-//   name:         name of the test case
-//   a_type_param: the name of the test case's type parameter, or NULL if
-//                 this is not a typed or a type-parameterized test case.
-//   set_up_tc:    pointer to the function that sets up the test case
-//   tear_down_tc: pointer to the function that tears down the test case
-TestCase::TestCase(const char* a_name, const char* a_type_param,
-                   Test::SetUpTestCaseFunc set_up_tc,
-                   Test::TearDownTestCaseFunc tear_down_tc)
-    : name_(a_name),
-      type_param_(a_type_param ? new std::string(a_type_param) : NULL),
-      set_up_tc_(set_up_tc),
-      tear_down_tc_(tear_down_tc),
-      should_run_(false),
-      elapsed_time_(0) {
-}
-
-// Destructor of TestCase.
-TestCase::~TestCase() {
-  // Deletes every Test in the collection.
-  ForEach(test_info_list_, internal::Delete);
-}
-
-// Returns the i-th test among all the tests. i can range from 0 to
-// total_test_count() - 1. If i is not in that range, returns NULL.
-const TestInfo* TestCase::GetTestInfo(int i) const {
-  const int index = GetElementOr(test_indices_, i, -1);
-  return index < 0 ? NULL : test_info_list_[index];
-}
-
-// Returns the i-th test among all the tests. i can range from 0 to
-// total_test_count() - 1. If i is not in that range, returns NULL.
-TestInfo* TestCase::GetMutableTestInfo(int i) {
-  const int index = GetElementOr(test_indices_, i, -1);
-  return index < 0 ? NULL : test_info_list_[index];
-}
-
-// Adds a test to this test case.  Will delete the test upon
-// destruction of the TestCase object.
-void TestCase::AddTestInfo(TestInfo * test_info) {
-  test_info_list_.push_back(test_info);
-  test_indices_.push_back(static_cast(test_indices_.size()));
-}
-
-// Runs every test in this TestCase.
-void TestCase::Run() {
-  if (!should_run_) return;
-
-  internal::UnitTestImpl* const impl = internal::GetUnitTestImpl();
-  impl->set_current_test_case(this);
-
-  TestEventListener* repeater = UnitTest::GetInstance()->listeners().repeater();
-
-  repeater->OnTestCaseStart(*this);
-  impl->os_stack_trace_getter()->UponLeavingGTest();
-  internal::HandleExceptionsInMethodIfSupported(
-      this, &TestCase::RunSetUpTestCase, "SetUpTestCase()");
-
-  const internal::TimeInMillis start = internal::GetTimeInMillis();
-  for (int i = 0; i < total_test_count(); i++) {
-    GetMutableTestInfo(i)->Run();
-  }
-  elapsed_time_ = internal::GetTimeInMillis() - start;
-
-  impl->os_stack_trace_getter()->UponLeavingGTest();
-  internal::HandleExceptionsInMethodIfSupported(
-      this, &TestCase::RunTearDownTestCase, "TearDownTestCase()");
-
-  repeater->OnTestCaseEnd(*this);
-  impl->set_current_test_case(NULL);
-}
-
-// Clears the results of all tests in this test case.
-void TestCase::ClearResult() {
-  ad_hoc_test_result_.Clear();
-  ForEach(test_info_list_, TestInfo::ClearTestResult);
-}
-
-// Shuffles the tests in this test case.
-void TestCase::ShuffleTests(internal::Random* random) {
-  Shuffle(random, &test_indices_);
-}
-
-// Restores the test order to before the first shuffle.
-void TestCase::UnshuffleTests() {
-  for (size_t i = 0; i < test_indices_.size(); i++) {
-    test_indices_[i] = static_cast(i);
-  }
-}
-
-// Formats a countable noun.  Depending on its quantity, either the
-// singular form or the plural form is used. e.g.
-//
-// FormatCountableNoun(1, "formula", "formuli") returns "1 formula".
-// FormatCountableNoun(5, "book", "books") returns "5 books".
-static std::string FormatCountableNoun(int count,
-                                       const char * singular_form,
-                                       const char * plural_form) {
-  return internal::StreamableToString(count) + " " +
-      (count == 1 ? singular_form : plural_form);
-}
-
-// Formats the count of tests.
-static std::string FormatTestCount(int test_count) {
-  return FormatCountableNoun(test_count, "test", "tests");
-}
-
-// Formats the count of test cases.
-static std::string FormatTestCaseCount(int test_case_count) {
-  return FormatCountableNoun(test_case_count, "test case", "test cases");
-}
-
-// Converts a TestPartResult::Type enum to human-friendly string
-// representation.  Both kNonFatalFailure and kFatalFailure are translated
-// to "Failure", as the user usually doesn't care about the difference
-// between the two when viewing the test result.
-static const char * TestPartResultTypeToString(TestPartResult::Type type) {
-  switch (type) {
-    case TestPartResult::kSuccess:
-      return "Success";
-
-    case TestPartResult::kNonFatalFailure:
-    case TestPartResult::kFatalFailure:
-#ifdef _MSC_VER
-      return "error: ";
-#else
-      return "Failure\n";
-#endif
-    default:
-      return "Unknown result type";
-  }
-}
-
-namespace internal {
-
-// Prints a TestPartResult to an std::string.
-static std::string PrintTestPartResultToString(
-    const TestPartResult& test_part_result) {
-  return (Message()
-          << internal::FormatFileLocation(test_part_result.file_name(),
-                                          test_part_result.line_number())
-          << " " << TestPartResultTypeToString(test_part_result.type())
-          << test_part_result.message()).GetString();
-}
-
-// Prints a TestPartResult.
-static void PrintTestPartResult(const TestPartResult& test_part_result) {
-  const std::string& result =
-      PrintTestPartResultToString(test_part_result);
-  printf("%s\n", result.c_str());
-  fflush(stdout);
-  // If the test program runs in Visual Studio or a debugger, the
-  // following statements add the test part result message to the Output
-  // window such that the user can double-click on it to jump to the
-  // corresponding source code location; otherwise they do nothing.
-#if GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
-  // We don't call OutputDebugString*() on Windows Mobile, as printing
-  // to stdout is done by OutputDebugString() there already - we don't
-  // want the same message printed twice.
-  ::OutputDebugStringA(result.c_str());
-  ::OutputDebugStringA("\n");
-#endif
-}
-
-// class PrettyUnitTestResultPrinter
-
-enum GTestColor {
-  COLOR_DEFAULT,
-  COLOR_RED,
-  COLOR_GREEN,
-  COLOR_YELLOW
-};
-
-#if GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
-
-// Returns the character attribute for the given color.
-WORD GetColorAttribute(GTestColor color) {
-  switch (color) {
-    case COLOR_RED:    return FOREGROUND_RED;
-    case COLOR_GREEN:  return FOREGROUND_GREEN;
-    case COLOR_YELLOW: return FOREGROUND_RED | FOREGROUND_GREEN;
-    default:           return 0;
-  }
-}
-
-#else
-
-// Returns the ANSI color code for the given color.  COLOR_DEFAULT is
-// an invalid input.
-const char* GetAnsiColorCode(GTestColor color) {
-  switch (color) {
-    case COLOR_RED:     return "1";
-    case COLOR_GREEN:   return "2";
-    case COLOR_YELLOW:  return "3";
-    default:            return NULL;
-  };
-}
-
-#endif  // GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
-
-// Returns true iff Google Test should use colors in the output.
-bool ShouldUseColor(bool stdout_is_tty) {
-  const char* const gtest_color = GTEST_FLAG(color).c_str();
-
-  if (String::CaseInsensitiveCStringEquals(gtest_color, "auto")) {
-#if GTEST_OS_WINDOWS
-    // On Windows the TERM variable is usually not set, but the
-    // console there does support colors.
-    return stdout_is_tty;
-#else
-    // On non-Windows platforms, we rely on the TERM variable.
-    const char* const term = posix::GetEnv("TERM");
-    const bool term_supports_color =
-        String::CStringEquals(term, "xterm") ||
-        String::CStringEquals(term, "xterm-color") ||
-        String::CStringEquals(term, "xterm-256color") ||
-        String::CStringEquals(term, "screen") ||
-        String::CStringEquals(term, "screen-256color") ||
-        String::CStringEquals(term, "linux") ||
-        String::CStringEquals(term, "cygwin");
-    return stdout_is_tty && term_supports_color;
-#endif  // GTEST_OS_WINDOWS
-  }
-
-  return String::CaseInsensitiveCStringEquals(gtest_color, "yes") ||
-      String::CaseInsensitiveCStringEquals(gtest_color, "true") ||
-      String::CaseInsensitiveCStringEquals(gtest_color, "t") ||
-      String::CStringEquals(gtest_color, "1");
-  // We take "yes", "true", "t", and "1" as meaning "yes".  If the
-  // value is neither one of these nor "auto", we treat it as "no" to
-  // be conservative.
-}
-
-// Helpers for printing colored strings to stdout. Note that on Windows, we
-// cannot simply emit special characters and have the terminal change colors.
-// This routine must actually emit the characters rather than return a string
-// that would be colored when printed, as can be done on Linux.
-void ColoredPrintf(GTestColor color, const char* fmt, ...) {
-  va_list args;
-  va_start(args, fmt);
-
-#if GTEST_OS_WINDOWS_MOBILE || GTEST_OS_SYMBIAN || GTEST_OS_ZOS || GTEST_OS_IOS
-  const bool use_color = false;
-#else
-  static const bool in_color_mode =
-      ShouldUseColor(posix::IsATTY(posix::FileNo(stdout)) != 0);
-  const bool use_color = in_color_mode && (color != COLOR_DEFAULT);
-#endif  // GTEST_OS_WINDOWS_MOBILE || GTEST_OS_SYMBIAN || GTEST_OS_ZOS
-  // The '!= 0' comparison is necessary to satisfy MSVC 7.1.
-
-  if (!use_color) {
-    vprintf(fmt, args);
-    va_end(args);
-    return;
-  }
-
-#if GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
-  const HANDLE stdout_handle = GetStdHandle(STD_OUTPUT_HANDLE);
-
-  // Gets the current text color.
-  CONSOLE_SCREEN_BUFFER_INFO buffer_info;
-  GetConsoleScreenBufferInfo(stdout_handle, &buffer_info);
-  const WORD old_color_attrs = buffer_info.wAttributes;
-
-  // We need to flush the stream buffers into the console before each
-  // SetConsoleTextAttribute call lest it affect the text that is already
-  // printed but has not yet reached the console.
-  fflush(stdout);
-  SetConsoleTextAttribute(stdout_handle,
-                          GetColorAttribute(color) | FOREGROUND_INTENSITY);
-  vprintf(fmt, args);
-
-  fflush(stdout);
-  // Restores the text color.
-  SetConsoleTextAttribute(stdout_handle, old_color_attrs);
-#else
-  printf("\033[0;3%sm", GetAnsiColorCode(color));
-  vprintf(fmt, args);
-  printf("\033[m");  // Resets the terminal to default.
-#endif  // GTEST_OS_WINDOWS && !GTEST_OS_WINDOWS_MOBILE
-  va_end(args);
-}
-
-// Text printed in Google Test's text output and --gunit_list_tests
-// output to label the type parameter and value parameter for a test.
-static const char kTypeParamLabel[] = "TypeParam";
-static const char kValueParamLabel[] = "GetParam()";
-
-void PrintFullTestCommentIfPresent(const TestInfo& test_info) {
-  const char* const type_param = test_info.type_param();
-  const char* const value_param = test_info.value_param();
-
-  if (type_param != NULL || value_param != NULL) {
-    printf(", where ");
-    if (type_param != NULL) {
-      printf("%s = %s", kTypeParamLabel, type_param);
-      if (value_param != NULL)
-        printf(" and ");
-    }
-    if (value_param != NULL) {
-      printf("%s = %s", kValueParamLabel, value_param);
-    }
-  }
-}
-
-// This class implements the TestEventListener interface.
-//
-// Class PrettyUnitTestResultPrinter is copyable.
-class PrettyUnitTestResultPrinter : public TestEventListener {
- public:
-  PrettyUnitTestResultPrinter() {}
-  static void PrintTestName(const char * test_case, const char * test) {
-    printf("%s.%s", test_case, test);
-  }
-
-  // The following methods override what's in the TestEventListener class.
-  virtual void OnTestProgramStart(const UnitTest& /*unit_test*/) {}
-  virtual void OnTestIterationStart(const UnitTest& unit_test, int iteration);
-  virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test);
-  virtual void OnEnvironmentsSetUpEnd(const UnitTest& /*unit_test*/) {}
-  virtual void OnTestCaseStart(const TestCase& test_case);
-  virtual void OnTestStart(const TestInfo& test_info);
-  virtual void OnTestPartResult(const TestPartResult& result);
-  virtual void OnTestEnd(const TestInfo& test_info);
-  virtual void OnTestCaseEnd(const TestCase& test_case);
-  virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test);
-  virtual void OnEnvironmentsTearDownEnd(const UnitTest& /*unit_test*/) {}
-  virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration);
-  virtual void OnTestProgramEnd(const UnitTest& /*unit_test*/) {}
-
- private:
-  static void PrintFailedTests(const UnitTest& unit_test);
-};
-
-  // Fired before each iteration of tests starts.
-void PrettyUnitTestResultPrinter::OnTestIterationStart(
-    const UnitTest& unit_test, int iteration) {
-  if (GTEST_FLAG(repeat) != 1)
-    printf("\nRepeating all tests (iteration %d) . . .\n\n", iteration + 1);
-
-  const char* const filter = GTEST_FLAG(filter).c_str();
-
-  // Prints the filter if it's not *.  This reminds the user that some
-  // tests may be skipped.
-  if (!String::CStringEquals(filter, kUniversalFilter)) {
-    ColoredPrintf(COLOR_YELLOW,
-                  "Note: %s filter = %s\n", GTEST_NAME_, filter);
-  }
-
-  if (internal::ShouldShard(kTestTotalShards, kTestShardIndex, false)) {
-    const Int32 shard_index = Int32FromEnvOrDie(kTestShardIndex, -1);
-    ColoredPrintf(COLOR_YELLOW,
-                  "Note: This is test shard %d of %s.\n",
-                  static_cast(shard_index) + 1,
-                  internal::posix::GetEnv(kTestTotalShards));
-  }
-
-  if (GTEST_FLAG(shuffle)) {
-    ColoredPrintf(COLOR_YELLOW,
-                  "Note: Randomizing tests' orders with a seed of %d .\n",
-                  unit_test.random_seed());
-  }
-
-  ColoredPrintf(COLOR_GREEN,  "[==========] ");
-  printf("Running %s from %s.\n",
-         FormatTestCount(unit_test.test_to_run_count()).c_str(),
-         FormatTestCaseCount(unit_test.test_case_to_run_count()).c_str());
-  fflush(stdout);
-}
-
-void PrettyUnitTestResultPrinter::OnEnvironmentsSetUpStart(
-    const UnitTest& /*unit_test*/) {
-  ColoredPrintf(COLOR_GREEN,  "[----------] ");
-  printf("Global test environment set-up.\n");
-  fflush(stdout);
-}
-
-void PrettyUnitTestResultPrinter::OnTestCaseStart(const TestCase& test_case) {
-  const std::string counts =
-      FormatCountableNoun(test_case.test_to_run_count(), "test", "tests");
-  ColoredPrintf(COLOR_GREEN, "[----------] ");
-  printf("%s from %s", counts.c_str(), test_case.name());
-  if (test_case.type_param() == NULL) {
-    printf("\n");
-  } else {
-    printf(", where %s = %s\n", kTypeParamLabel, test_case.type_param());
-  }
-  fflush(stdout);
-}
-
-void PrettyUnitTestResultPrinter::OnTestStart(const TestInfo& test_info) {
-  ColoredPrintf(COLOR_GREEN,  "[ RUN      ] ");
-  PrintTestName(test_info.test_case_name(), test_info.name());
-  printf("\n");
-  fflush(stdout);
-}
-
-// Called after an assertion failure.
-void PrettyUnitTestResultPrinter::OnTestPartResult(
-    const TestPartResult& result) {
-  // If the test part succeeded, we don't need to do anything.
-  if (result.type() == TestPartResult::kSuccess)
-    return;
-
-  // Print failure message from the assertion (e.g. expected this and got that).
-  PrintTestPartResult(result);
-  fflush(stdout);
-}
-
-void PrettyUnitTestResultPrinter::OnTestEnd(const TestInfo& test_info) {
-  if (test_info.result()->Passed()) {
-    ColoredPrintf(COLOR_GREEN, "[       OK ] ");
-  } else {
-    ColoredPrintf(COLOR_RED, "[  FAILED  ] ");
-  }
-  PrintTestName(test_info.test_case_name(), test_info.name());
-  if (test_info.result()->Failed())
-    PrintFullTestCommentIfPresent(test_info);
-
-  if (GTEST_FLAG(print_time)) {
-    printf(" (%s ms)\n", internal::StreamableToString(
-           test_info.result()->elapsed_time()).c_str());
-  } else {
-    printf("\n");
-  }
-  fflush(stdout);
-}
-
-void PrettyUnitTestResultPrinter::OnTestCaseEnd(const TestCase& test_case) {
-  if (!GTEST_FLAG(print_time)) return;
-
-  const std::string counts =
-      FormatCountableNoun(test_case.test_to_run_count(), "test", "tests");
-  ColoredPrintf(COLOR_GREEN, "[----------] ");
-  printf("%s from %s (%s ms total)\n\n",
-         counts.c_str(), test_case.name(),
-         internal::StreamableToString(test_case.elapsed_time()).c_str());
-  fflush(stdout);
-}
-
-void PrettyUnitTestResultPrinter::OnEnvironmentsTearDownStart(
-    const UnitTest& /*unit_test*/) {
-  ColoredPrintf(COLOR_GREEN,  "[----------] ");
-  printf("Global test environment tear-down\n");
-  fflush(stdout);
-}
-
-// Internal helper for printing the list of failed tests.
-void PrettyUnitTestResultPrinter::PrintFailedTests(const UnitTest& unit_test) {
-  const int failed_test_count = unit_test.failed_test_count();
-  if (failed_test_count == 0) {
-    return;
-  }
-
-  for (int i = 0; i < unit_test.total_test_case_count(); ++i) {
-    const TestCase& test_case = *unit_test.GetTestCase(i);
-    if (!test_case.should_run() || (test_case.failed_test_count() == 0)) {
-      continue;
-    }
-    for (int j = 0; j < test_case.total_test_count(); ++j) {
-      const TestInfo& test_info = *test_case.GetTestInfo(j);
-      if (!test_info.should_run() || test_info.result()->Passed()) {
-        continue;
-      }
-      ColoredPrintf(COLOR_RED, "[  FAILED  ] ");
-      printf("%s.%s", test_case.name(), test_info.name());
-      PrintFullTestCommentIfPresent(test_info);
-      printf("\n");
-    }
-  }
-}
-
-void PrettyUnitTestResultPrinter::OnTestIterationEnd(const UnitTest& unit_test,
-                                                     int /*iteration*/) {
-  ColoredPrintf(COLOR_GREEN,  "[==========] ");
-  printf("%s from %s ran.",
-         FormatTestCount(unit_test.test_to_run_count()).c_str(),
-         FormatTestCaseCount(unit_test.test_case_to_run_count()).c_str());
-  if (GTEST_FLAG(print_time)) {
-    printf(" (%s ms total)",
-           internal::StreamableToString(unit_test.elapsed_time()).c_str());
-  }
-  printf("\n");
-  ColoredPrintf(COLOR_GREEN,  "[  PASSED  ] ");
-  printf("%s.\n", FormatTestCount(unit_test.successful_test_count()).c_str());
-
-  int num_failures = unit_test.failed_test_count();
-  if (!unit_test.Passed()) {
-    const int failed_test_count = unit_test.failed_test_count();
-    ColoredPrintf(COLOR_RED,  "[  FAILED  ] ");
-    printf("%s, listed below:\n", FormatTestCount(failed_test_count).c_str());
-    PrintFailedTests(unit_test);
-    printf("\n%2d FAILED %s\n", num_failures,
-                        num_failures == 1 ? "TEST" : "TESTS");
-  }
-
-  int num_disabled = unit_test.reportable_disabled_test_count();
-  if (num_disabled && !GTEST_FLAG(also_run_disabled_tests)) {
-    if (!num_failures) {
-      printf("\n");  // Add a spacer if no FAILURE banner is displayed.
-    }
-    ColoredPrintf(COLOR_YELLOW,
-                  "  YOU HAVE %d DISABLED %s\n\n",
-                  num_disabled,
-                  num_disabled == 1 ? "TEST" : "TESTS");
-  }
-  // Ensure that Google Test output is printed before, e.g., heapchecker output.
-  fflush(stdout);
-}
-
-// End PrettyUnitTestResultPrinter
-
-// class TestEventRepeater
-//
-// This class forwards events to other event listeners.
-class TestEventRepeater : public TestEventListener {
- public:
-  TestEventRepeater() : forwarding_enabled_(true) {}
-  virtual ~TestEventRepeater();
-  void Append(TestEventListener *listener);
-  TestEventListener* Release(TestEventListener* listener);
-
-  // Controls whether events will be forwarded to listeners_. Set to false
-  // in death test child processes.
-  bool forwarding_enabled() const { return forwarding_enabled_; }
-  void set_forwarding_enabled(bool enable) { forwarding_enabled_ = enable; }
-
-  virtual void OnTestProgramStart(const UnitTest& unit_test);
-  virtual void OnTestIterationStart(const UnitTest& unit_test, int iteration);
-  virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test);
-  virtual void OnEnvironmentsSetUpEnd(const UnitTest& unit_test);
-  virtual void OnTestCaseStart(const TestCase& test_case);
-  virtual void OnTestStart(const TestInfo& test_info);
-  virtual void OnTestPartResult(const TestPartResult& result);
-  virtual void OnTestEnd(const TestInfo& test_info);
-  virtual void OnTestCaseEnd(const TestCase& test_case);
-  virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test);
-  virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test);
-  virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration);
-  virtual void OnTestProgramEnd(const UnitTest& unit_test);
-
- private:
-  // Controls whether events will be forwarded to listeners_. Set to false
-  // in death test child processes.
-  bool forwarding_enabled_;
-  // The list of listeners that receive events.
-  std::vector listeners_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestEventRepeater);
-};
-
-TestEventRepeater::~TestEventRepeater() {
-  ForEach(listeners_, Delete);
-}
-
-void TestEventRepeater::Append(TestEventListener *listener) {
-  listeners_.push_back(listener);
-}
-
-// TODO(vladl@google.com): Factor the search functionality into Vector::Find.
-TestEventListener* TestEventRepeater::Release(TestEventListener *listener) {
-  for (size_t i = 0; i < listeners_.size(); ++i) {
-    if (listeners_[i] == listener) {
-      listeners_.erase(listeners_.begin() + i);
-      return listener;
-    }
-  }
-
-  return NULL;
-}
-
-// Since most methods are very similar, use macros to reduce boilerplate.
-// This defines a member that forwards the call to all listeners.
-#define GTEST_REPEATER_METHOD_(Name, Type) \
-void TestEventRepeater::Name(const Type& parameter) { \
-  if (forwarding_enabled_) { \
-    for (size_t i = 0; i < listeners_.size(); i++) { \
-      listeners_[i]->Name(parameter); \
-    } \
-  } \
-}
-// This defines a member that forwards the call to all listeners in reverse
-// order.
-#define GTEST_REVERSE_REPEATER_METHOD_(Name, Type) \
-void TestEventRepeater::Name(const Type& parameter) { \
-  if (forwarding_enabled_) { \
-    for (int i = static_cast(listeners_.size()) - 1; i >= 0; i--) { \
-      listeners_[i]->Name(parameter); \
-    } \
-  } \
-}
-
-GTEST_REPEATER_METHOD_(OnTestProgramStart, UnitTest)
-GTEST_REPEATER_METHOD_(OnEnvironmentsSetUpStart, UnitTest)
-GTEST_REPEATER_METHOD_(OnTestCaseStart, TestCase)
-GTEST_REPEATER_METHOD_(OnTestStart, TestInfo)
-GTEST_REPEATER_METHOD_(OnTestPartResult, TestPartResult)
-GTEST_REPEATER_METHOD_(OnEnvironmentsTearDownStart, UnitTest)
-GTEST_REVERSE_REPEATER_METHOD_(OnEnvironmentsSetUpEnd, UnitTest)
-GTEST_REVERSE_REPEATER_METHOD_(OnEnvironmentsTearDownEnd, UnitTest)
-GTEST_REVERSE_REPEATER_METHOD_(OnTestEnd, TestInfo)
-GTEST_REVERSE_REPEATER_METHOD_(OnTestCaseEnd, TestCase)
-GTEST_REVERSE_REPEATER_METHOD_(OnTestProgramEnd, UnitTest)
-
-#undef GTEST_REPEATER_METHOD_
-#undef GTEST_REVERSE_REPEATER_METHOD_
-
-void TestEventRepeater::OnTestIterationStart(const UnitTest& unit_test,
-                                             int iteration) {
-  if (forwarding_enabled_) {
-    for (size_t i = 0; i < listeners_.size(); i++) {
-      listeners_[i]->OnTestIterationStart(unit_test, iteration);
-    }
-  }
-}
-
-void TestEventRepeater::OnTestIterationEnd(const UnitTest& unit_test,
-                                           int iteration) {
-  if (forwarding_enabled_) {
-    for (int i = static_cast(listeners_.size()) - 1; i >= 0; i--) {
-      listeners_[i]->OnTestIterationEnd(unit_test, iteration);
-    }
-  }
-}
-
-// End TestEventRepeater
-
-// This class generates an XML output file.
-class XmlUnitTestResultPrinter : public EmptyTestEventListener {
- public:
-  explicit XmlUnitTestResultPrinter(const char* output_file);
-
-  virtual void OnTestIterationEnd(const UnitTest& unit_test, int iteration);
-
- private:
-  // Is c a whitespace character that is normalized to a space character
-  // when it appears in an XML attribute value?
-  static bool IsNormalizableWhitespace(char c) {
-    return c == 0x9 || c == 0xA || c == 0xD;
-  }
-
-  // May c appear in a well-formed XML document?
-  static bool IsValidXmlCharacter(char c) {
-    return IsNormalizableWhitespace(c) || c >= 0x20;
-  }
-
-  // Returns an XML-escaped copy of the input string str.  If
-  // is_attribute is true, the text is meant to appear as an attribute
-  // value, and normalizable whitespace is preserved by replacing it
-  // with character references.
-  static std::string EscapeXml(const std::string& str, bool is_attribute);
-
-  // Returns the given string with all characters invalid in XML removed.
-  static std::string RemoveInvalidXmlCharacters(const std::string& str);
-
-  // Convenience wrapper around EscapeXml when str is an attribute value.
-  static std::string EscapeXmlAttribute(const std::string& str) {
-    return EscapeXml(str, true);
-  }
-
-  // Convenience wrapper around EscapeXml when str is not an attribute value.
-  static std::string EscapeXmlText(const char* str) {
-    return EscapeXml(str, false);
-  }
-
-  // Verifies that the given attribute belongs to the given element and
-  // streams the attribute as XML.
-  static void OutputXmlAttribute(std::ostream* stream,
-                                 const std::string& element_name,
-                                 const std::string& name,
-                                 const std::string& value);
-
-  // Streams an XML CDATA section, escaping invalid CDATA sequences as needed.
-  static void OutputXmlCDataSection(::std::ostream* stream, const char* data);
-
-  // Streams an XML representation of a TestInfo object.
-  static void OutputXmlTestInfo(::std::ostream* stream,
-                                const char* test_case_name,
-                                const TestInfo& test_info);
-
-  // Prints an XML representation of a TestCase object
-  static void PrintXmlTestCase(::std::ostream* stream,
-                               const TestCase& test_case);
-
-  // Prints an XML summary of unit_test to output stream out.
-  static void PrintXmlUnitTest(::std::ostream* stream,
-                               const UnitTest& unit_test);
-
-  // Produces a string representing the test properties in a result as space
-  // delimited XML attributes based on the property key="value" pairs.
-  // When the std::string is not empty, it includes a space at the beginning,
-  // to delimit this attribute from prior attributes.
-  static std::string TestPropertiesAsXmlAttributes(const TestResult& result);
-
-  // The output file.
-  const std::string output_file_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(XmlUnitTestResultPrinter);
-};
-
-// Creates a new XmlUnitTestResultPrinter.
-XmlUnitTestResultPrinter::XmlUnitTestResultPrinter(const char* output_file)
-    : output_file_(output_file) {
-  if (output_file_.c_str() == NULL || output_file_.empty()) {
-    fprintf(stderr, "XML output file may not be null\n");
-    fflush(stderr);
-    exit(EXIT_FAILURE);
-  }
-}
-
-// Called after the unit test ends.
-void XmlUnitTestResultPrinter::OnTestIterationEnd(const UnitTest& unit_test,
-                                                  int /*iteration*/) {
-  FILE* xmlout = NULL;
-  FilePath output_file(output_file_);
-  FilePath output_dir(output_file.RemoveFileName());
-
-  if (output_dir.CreateDirectoriesRecursively()) {
-    xmlout = posix::FOpen(output_file_.c_str(), "w");
-  }
-  if (xmlout == NULL) {
-    // TODO(wan): report the reason of the failure.
-    //
-    // We don't do it for now as:
-    //
-    //   1. There is no urgent need for it.
-    //   2. It's a bit involved to make the errno variable thread-safe on
-    //      all three operating systems (Linux, Windows, and Mac OS).
-    //   3. To interpret the meaning of errno in a thread-safe way,
-    //      we need the strerror_r() function, which is not available on
-    //      Windows.
-    fprintf(stderr,
-            "Unable to open file \"%s\"\n",
-            output_file_.c_str());
-    fflush(stderr);
-    exit(EXIT_FAILURE);
-  }
-  std::stringstream stream;
-  PrintXmlUnitTest(&stream, unit_test);
-  fprintf(xmlout, "%s", StringStreamToString(&stream).c_str());
-  fclose(xmlout);
-}
-
-// Returns an XML-escaped copy of the input string str.  If is_attribute
-// is true, the text is meant to appear as an attribute value, and
-// normalizable whitespace is preserved by replacing it with character
-// references.
-//
-// Invalid XML characters in str, if any, are stripped from the output.
-// It is expected that most, if not all, of the text processed by this
-// module will consist of ordinary English text.
-// If this module is ever modified to produce version 1.1 XML output,
-// most invalid characters can be retained using character references.
-// TODO(wan): It might be nice to have a minimally invasive, human-readable
-// escaping scheme for invalid characters, rather than dropping them.
-std::string XmlUnitTestResultPrinter::EscapeXml(
-    const std::string& str, bool is_attribute) {
-  Message m;
-
-  for (size_t i = 0; i < str.size(); ++i) {
-    const char ch = str[i];
-    switch (ch) {
-      case '<':
-        m << "<";
-        break;
-      case '>':
-        m << ">";
-        break;
-      case '&':
-        m << "&";
-        break;
-      case '\'':
-        if (is_attribute)
-          m << "'";
-        else
-          m << '\'';
-        break;
-      case '"':
-        if (is_attribute)
-          m << """;
-        else
-          m << '"';
-        break;
-      default:
-        if (IsValidXmlCharacter(ch)) {
-          if (is_attribute && IsNormalizableWhitespace(ch))
-            m << "&#x" << String::FormatByte(static_cast(ch))
-              << ";";
-          else
-            m << ch;
-        }
-        break;
-    }
-  }
-
-  return m.GetString();
-}
-
-// Returns the given string with all characters invalid in XML removed.
-// Currently invalid characters are dropped from the string. An
-// alternative is to replace them with certain characters such as . or ?.
-std::string XmlUnitTestResultPrinter::RemoveInvalidXmlCharacters(
-    const std::string& str) {
-  std::string output;
-  output.reserve(str.size());
-  for (std::string::const_iterator it = str.begin(); it != str.end(); ++it)
-    if (IsValidXmlCharacter(*it))
-      output.push_back(*it);
-
-  return output;
-}
-
-// The following routines generate an XML representation of a UnitTest
-// object.
-//
-// This is how Google Test concepts map to the DTD:
-//
-//         <-- corresponds to a UnitTest object
-//     <-- corresponds to a TestCase object
-//          <-- corresponds to a TestInfo object
-//       ...
-//       ...
-//       ...
-//                                     <-- individual assertion failures
-//     
-//   
-// 
-
-// Formats the given time in milliseconds as seconds.
-std::string FormatTimeInMillisAsSeconds(TimeInMillis ms) {
-  ::std::stringstream ss;
-  ss << ms/1000.0;
-  return ss.str();
-}
-
-// Converts the given epoch time in milliseconds to a date string in the ISO
-// 8601 format, without the timezone information.
-std::string FormatEpochTimeInMillisAsIso8601(TimeInMillis ms) {
-  // Using non-reentrant version as localtime_r is not portable.
-  time_t seconds = static_cast(ms / 1000);
-#ifdef _MSC_VER
-# pragma warning(push)          // Saves the current warning state.
-# pragma warning(disable:4996)  // Temporarily disables warning 4996
-                                // (function or variable may be unsafe).
-  const struct tm* const time_struct = localtime(&seconds);  // NOLINT
-# pragma warning(pop)           // Restores the warning state again.
-#else
-  const struct tm* const time_struct = localtime(&seconds);  // NOLINT
-#endif
-  if (time_struct == NULL)
-    return "";  // Invalid ms value
-
-  // YYYY-MM-DDThh:mm:ss
-  return StreamableToString(time_struct->tm_year + 1900) + "-" +
-      String::FormatIntWidth2(time_struct->tm_mon + 1) + "-" +
-      String::FormatIntWidth2(time_struct->tm_mday) + "T" +
-      String::FormatIntWidth2(time_struct->tm_hour) + ":" +
-      String::FormatIntWidth2(time_struct->tm_min) + ":" +
-      String::FormatIntWidth2(time_struct->tm_sec);
-}
-
-// Streams an XML CDATA section, escaping invalid CDATA sequences as needed.
-void XmlUnitTestResultPrinter::OutputXmlCDataSection(::std::ostream* stream,
-                                                     const char* data) {
-  const char* segment = data;
-  *stream << "");
-    if (next_segment != NULL) {
-      stream->write(
-          segment, static_cast(next_segment - segment));
-      *stream << "]]>]]>");
-    } else {
-      *stream << segment;
-      break;
-    }
-  }
-  *stream << "]]>";
-}
-
-void XmlUnitTestResultPrinter::OutputXmlAttribute(
-    std::ostream* stream,
-    const std::string& element_name,
-    const std::string& name,
-    const std::string& value) {
-  const std::vector& allowed_names =
-      GetReservedAttributesForElement(element_name);
-
-  GTEST_CHECK_(std::find(allowed_names.begin(), allowed_names.end(), name) !=
-                   allowed_names.end())
-      << "Attribute " << name << " is not allowed for element <" << element_name
-      << ">.";
-
-  *stream << " " << name << "=\"" << EscapeXmlAttribute(value) << "\"";
-}
-
-// Prints an XML representation of a TestInfo object.
-// TODO(wan): There is also value in printing properties with the plain printer.
-void XmlUnitTestResultPrinter::OutputXmlTestInfo(::std::ostream* stream,
-                                                 const char* test_case_name,
-                                                 const TestInfo& test_info) {
-  const TestResult& result = *test_info.result();
-  const std::string kTestcase = "testcase";
-
-  *stream << "    \n";
-      }
-      const string location = internal::FormatCompilerIndependentFileLocation(
-          part.file_name(), part.line_number());
-      const string summary = location + "\n" + part.summary();
-      *stream << "      ";
-      const string detail = location + "\n" + part.message();
-      OutputXmlCDataSection(stream, RemoveInvalidXmlCharacters(detail).c_str());
-      *stream << "\n";
-    }
-  }
-
-  if (failures == 0)
-    *stream << " />\n";
-  else
-    *stream << "    \n";
-}
-
-// Prints an XML representation of a TestCase object
-void XmlUnitTestResultPrinter::PrintXmlTestCase(std::ostream* stream,
-                                                const TestCase& test_case) {
-  const std::string kTestsuite = "testsuite";
-  *stream << "  <" << kTestsuite;
-  OutputXmlAttribute(stream, kTestsuite, "name", test_case.name());
-  OutputXmlAttribute(stream, kTestsuite, "tests",
-                     StreamableToString(test_case.reportable_test_count()));
-  OutputXmlAttribute(stream, kTestsuite, "failures",
-                     StreamableToString(test_case.failed_test_count()));
-  OutputXmlAttribute(
-      stream, kTestsuite, "disabled",
-      StreamableToString(test_case.reportable_disabled_test_count()));
-  OutputXmlAttribute(stream, kTestsuite, "errors", "0");
-  OutputXmlAttribute(stream, kTestsuite, "time",
-                     FormatTimeInMillisAsSeconds(test_case.elapsed_time()));
-  *stream << TestPropertiesAsXmlAttributes(test_case.ad_hoc_test_result())
-          << ">\n";
-
-  for (int i = 0; i < test_case.total_test_count(); ++i) {
-    if (test_case.GetTestInfo(i)->is_reportable())
-      OutputXmlTestInfo(stream, test_case.name(), *test_case.GetTestInfo(i));
-  }
-  *stream << "  \n";
-}
-
-// Prints an XML summary of unit_test to output stream out.
-void XmlUnitTestResultPrinter::PrintXmlUnitTest(std::ostream* stream,
-                                                const UnitTest& unit_test) {
-  const std::string kTestsuites = "testsuites";
-
-  *stream << "\n";
-  *stream << "<" << kTestsuites;
-
-  OutputXmlAttribute(stream, kTestsuites, "tests",
-                     StreamableToString(unit_test.reportable_test_count()));
-  OutputXmlAttribute(stream, kTestsuites, "failures",
-                     StreamableToString(unit_test.failed_test_count()));
-  OutputXmlAttribute(
-      stream, kTestsuites, "disabled",
-      StreamableToString(unit_test.reportable_disabled_test_count()));
-  OutputXmlAttribute(stream, kTestsuites, "errors", "0");
-  OutputXmlAttribute(
-      stream, kTestsuites, "timestamp",
-      FormatEpochTimeInMillisAsIso8601(unit_test.start_timestamp()));
-  OutputXmlAttribute(stream, kTestsuites, "time",
-                     FormatTimeInMillisAsSeconds(unit_test.elapsed_time()));
-
-  if (GTEST_FLAG(shuffle)) {
-    OutputXmlAttribute(stream, kTestsuites, "random_seed",
-                       StreamableToString(unit_test.random_seed()));
-  }
-
-  *stream << TestPropertiesAsXmlAttributes(unit_test.ad_hoc_test_result());
-
-  OutputXmlAttribute(stream, kTestsuites, "name", "AllTests");
-  *stream << ">\n";
-
-  for (int i = 0; i < unit_test.total_test_case_count(); ++i) {
-    if (unit_test.GetTestCase(i)->reportable_test_count() > 0)
-      PrintXmlTestCase(stream, *unit_test.GetTestCase(i));
-  }
-  *stream << "\n";
-}
-
-// Produces a string representing the test properties in a result as space
-// delimited XML attributes based on the property key="value" pairs.
-std::string XmlUnitTestResultPrinter::TestPropertiesAsXmlAttributes(
-    const TestResult& result) {
-  Message attributes;
-  for (int i = 0; i < result.test_property_count(); ++i) {
-    const TestProperty& property = result.GetTestProperty(i);
-    attributes << " " << property.key() << "="
-        << "\"" << EscapeXmlAttribute(property.value()) << "\"";
-  }
-  return attributes.GetString();
-}
-
-// End XmlUnitTestResultPrinter
-
-#if GTEST_CAN_STREAM_RESULTS_
-
-// Checks if str contains '=', '&', '%' or '\n' characters. If yes,
-// replaces them by "%xx" where xx is their hexadecimal value. For
-// example, replaces "=" with "%3D".  This algorithm is O(strlen(str))
-// in both time and space -- important as the input str may contain an
-// arbitrarily long test failure message and stack trace.
-string StreamingListener::UrlEncode(const char* str) {
-  string result;
-  result.reserve(strlen(str) + 1);
-  for (char ch = *str; ch != '\0'; ch = *++str) {
-    switch (ch) {
-      case '%':
-      case '=':
-      case '&':
-      case '\n':
-        result.append("%" + String::FormatByte(static_cast(ch)));
-        break;
-      default:
-        result.push_back(ch);
-        break;
-    }
-  }
-  return result;
-}
-
-void StreamingListener::SocketWriter::MakeConnection() {
-  GTEST_CHECK_(sockfd_ == -1)
-      << "MakeConnection() can't be called when there is already a connection.";
-
-  addrinfo hints;
-  memset(&hints, 0, sizeof(hints));
-  hints.ai_family = AF_UNSPEC;    // To allow both IPv4 and IPv6 addresses.
-  hints.ai_socktype = SOCK_STREAM;
-  addrinfo* servinfo = NULL;
-
-  // Use the getaddrinfo() to get a linked list of IP addresses for
-  // the given host name.
-  const int error_num = getaddrinfo(
-      host_name_.c_str(), port_num_.c_str(), &hints, &servinfo);
-  if (error_num != 0) {
-    GTEST_LOG_(WARNING) << "stream_result_to: getaddrinfo() failed: "
-                        << gai_strerror(error_num);
-  }
-
-  // Loop through all the results and connect to the first we can.
-  for (addrinfo* cur_addr = servinfo; sockfd_ == -1 && cur_addr != NULL;
-       cur_addr = cur_addr->ai_next) {
-    sockfd_ = socket(
-        cur_addr->ai_family, cur_addr->ai_socktype, cur_addr->ai_protocol);
-    if (sockfd_ != -1) {
-      // Connect the client socket to the server socket.
-      if (connect(sockfd_, cur_addr->ai_addr, cur_addr->ai_addrlen) == -1) {
-        close(sockfd_);
-        sockfd_ = -1;
-      }
-    }
-  }
-
-  freeaddrinfo(servinfo);  // all done with this structure
-
-  if (sockfd_ == -1) {
-    GTEST_LOG_(WARNING) << "stream_result_to: failed to connect to "
-                        << host_name_ << ":" << port_num_;
-  }
-}
-
-// End of class Streaming Listener
-#endif  // GTEST_CAN_STREAM_RESULTS__
-
-// Class ScopedTrace
-
-// Pushes the given source file location and message onto a per-thread
-// trace stack maintained by Google Test.
-ScopedTrace::ScopedTrace(const char* file, int line, const Message& message)
-    GTEST_LOCK_EXCLUDED_(&UnitTest::mutex_) {
-  TraceInfo trace;
-  trace.file = file;
-  trace.line = line;
-  trace.message = message.GetString();
-
-  UnitTest::GetInstance()->PushGTestTrace(trace);
-}
-
-// Pops the info pushed by the c'tor.
-ScopedTrace::~ScopedTrace()
-    GTEST_LOCK_EXCLUDED_(&UnitTest::mutex_) {
-  UnitTest::GetInstance()->PopGTestTrace();
-}
-
-
-// class OsStackTraceGetter
-
-// Returns the current OS stack trace as an std::string.  Parameters:
-//
-//   max_depth  - the maximum number of stack frames to be included
-//                in the trace.
-//   skip_count - the number of top frames to be skipped; doesn't count
-//                against max_depth.
-//
-string OsStackTraceGetter::CurrentStackTrace(int /* max_depth */,
-                                             int /* skip_count */)
-    GTEST_LOCK_EXCLUDED_(mutex_) {
-  return "";
-}
-
-void OsStackTraceGetter::UponLeavingGTest()
-    GTEST_LOCK_EXCLUDED_(mutex_) {
-}
-
-const char* const
-OsStackTraceGetter::kElidedFramesMarker =
-    "... " GTEST_NAME_ " internal frames ...";
-
-// A helper class that creates the premature-exit file in its
-// constructor and deletes the file in its destructor.
-class ScopedPrematureExitFile {
- public:
-  explicit ScopedPrematureExitFile(const char* premature_exit_filepath)
-      : premature_exit_filepath_(premature_exit_filepath) {
-    // If a path to the premature-exit file is specified...
-    if (premature_exit_filepath != NULL && *premature_exit_filepath != '\0') {
-      // create the file with a single "0" character in it.  I/O
-      // errors are ignored as there's nothing better we can do and we
-      // don't want to fail the test because of this.
-      FILE* pfile = posix::FOpen(premature_exit_filepath, "w");
-      fwrite("0", 1, 1, pfile);
-      fclose(pfile);
-    }
-  }
-
-  ~ScopedPrematureExitFile() {
-    if (premature_exit_filepath_ != NULL && *premature_exit_filepath_ != '\0') {
-      remove(premature_exit_filepath_);
-    }
-  }
-
- private:
-  const char* const premature_exit_filepath_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ScopedPrematureExitFile);
-};
-
-}  // namespace internal
-
-// class TestEventListeners
-
-TestEventListeners::TestEventListeners()
-    : repeater_(new internal::TestEventRepeater()),
-      default_result_printer_(NULL),
-      default_xml_generator_(NULL) {
-}
-
-TestEventListeners::~TestEventListeners() { delete repeater_; }
-
-// Returns the standard listener responsible for the default console
-// output.  Can be removed from the listeners list to shut down default
-// console output.  Note that removing this object from the listener list
-// with Release transfers its ownership to the user.
-void TestEventListeners::Append(TestEventListener* listener) {
-  repeater_->Append(listener);
-}
-
-// Removes the given event listener from the list and returns it.  It then
-// becomes the caller's responsibility to delete the listener. Returns
-// NULL if the listener is not found in the list.
-TestEventListener* TestEventListeners::Release(TestEventListener* listener) {
-  if (listener == default_result_printer_)
-    default_result_printer_ = NULL;
-  else if (listener == default_xml_generator_)
-    default_xml_generator_ = NULL;
-  return repeater_->Release(listener);
-}
-
-// Returns repeater that broadcasts the TestEventListener events to all
-// subscribers.
-TestEventListener* TestEventListeners::repeater() { return repeater_; }
-
-// Sets the default_result_printer attribute to the provided listener.
-// The listener is also added to the listener list and previous
-// default_result_printer is removed from it and deleted. The listener can
-// also be NULL in which case it will not be added to the list. Does
-// nothing if the previous and the current listener objects are the same.
-void TestEventListeners::SetDefaultResultPrinter(TestEventListener* listener) {
-  if (default_result_printer_ != listener) {
-    // It is an error to pass this method a listener that is already in the
-    // list.
-    delete Release(default_result_printer_);
-    default_result_printer_ = listener;
-    if (listener != NULL)
-      Append(listener);
-  }
-}
-
-// Sets the default_xml_generator attribute to the provided listener.  The
-// listener is also added to the listener list and previous
-// default_xml_generator is removed from it and deleted. The listener can
-// also be NULL in which case it will not be added to the list. Does
-// nothing if the previous and the current listener objects are the same.
-void TestEventListeners::SetDefaultXmlGenerator(TestEventListener* listener) {
-  if (default_xml_generator_ != listener) {
-    // It is an error to pass this method a listener that is already in the
-    // list.
-    delete Release(default_xml_generator_);
-    default_xml_generator_ = listener;
-    if (listener != NULL)
-      Append(listener);
-  }
-}
-
-// Controls whether events will be forwarded by the repeater to the
-// listeners in the list.
-bool TestEventListeners::EventForwardingEnabled() const {
-  return repeater_->forwarding_enabled();
-}
-
-void TestEventListeners::SuppressEventForwarding() {
-  repeater_->set_forwarding_enabled(false);
-}
-
-// class UnitTest
-
-// Gets the singleton UnitTest object.  The first time this method is
-// called, a UnitTest object is constructed and returned.  Consecutive
-// calls will return the same object.
-//
-// We don't protect this under mutex_ as a user is not supposed to
-// call this before main() starts, from which point on the return
-// value will never change.
-UnitTest* UnitTest::GetInstance() {
-  // When compiled with MSVC 7.1 in optimized mode, destroying the
-  // UnitTest object upon exiting the program messes up the exit code,
-  // causing successful tests to appear failed.  We have to use a
-  // different implementation in this case to bypass the compiler bug.
-  // This implementation makes the compiler happy, at the cost of
-  // leaking the UnitTest object.
-
-  // CodeGear C++Builder insists on a public destructor for the
-  // default implementation.  Use this implementation to keep good OO
-  // design with private destructor.
-
-#if (_MSC_VER == 1310 && !defined(_DEBUG)) || defined(__BORLANDC__)
-  static UnitTest* const instance = new UnitTest;
-  return instance;
-#else
-  static UnitTest instance;
-  return &instance;
-#endif  // (_MSC_VER == 1310 && !defined(_DEBUG)) || defined(__BORLANDC__)
-}
-
-// Gets the number of successful test cases.
-int UnitTest::successful_test_case_count() const {
-  return impl()->successful_test_case_count();
-}
-
-// Gets the number of failed test cases.
-int UnitTest::failed_test_case_count() const {
-  return impl()->failed_test_case_count();
-}
-
-// Gets the number of all test cases.
-int UnitTest::total_test_case_count() const {
-  return impl()->total_test_case_count();
-}
-
-// Gets the number of all test cases that contain at least one test
-// that should run.
-int UnitTest::test_case_to_run_count() const {
-  return impl()->test_case_to_run_count();
-}
-
-// Gets the number of successful tests.
-int UnitTest::successful_test_count() const {
-  return impl()->successful_test_count();
-}
-
-// Gets the number of failed tests.
-int UnitTest::failed_test_count() const { return impl()->failed_test_count(); }
-
-// Gets the number of disabled tests that will be reported in the XML report.
-int UnitTest::reportable_disabled_test_count() const {
-  return impl()->reportable_disabled_test_count();
-}
-
-// Gets the number of disabled tests.
-int UnitTest::disabled_test_count() const {
-  return impl()->disabled_test_count();
-}
-
-// Gets the number of tests to be printed in the XML report.
-int UnitTest::reportable_test_count() const {
-  return impl()->reportable_test_count();
-}
-
-// Gets the number of all tests.
-int UnitTest::total_test_count() const { return impl()->total_test_count(); }
-
-// Gets the number of tests that should run.
-int UnitTest::test_to_run_count() const { return impl()->test_to_run_count(); }
-
-// Gets the time of the test program start, in ms from the start of the
-// UNIX epoch.
-internal::TimeInMillis UnitTest::start_timestamp() const {
-    return impl()->start_timestamp();
-}
-
-// Gets the elapsed time, in milliseconds.
-internal::TimeInMillis UnitTest::elapsed_time() const {
-  return impl()->elapsed_time();
-}
-
-// Returns true iff the unit test passed (i.e. all test cases passed).
-bool UnitTest::Passed() const { return impl()->Passed(); }
-
-// Returns true iff the unit test failed (i.e. some test case failed
-// or something outside of all tests failed).
-bool UnitTest::Failed() const { return impl()->Failed(); }
-
-// Gets the i-th test case among all the test cases. i can range from 0 to
-// total_test_case_count() - 1. If i is not in that range, returns NULL.
-const TestCase* UnitTest::GetTestCase(int i) const {
-  return impl()->GetTestCase(i);
-}
-
-// Returns the TestResult containing information on test failures and
-// properties logged outside of individual test cases.
-const TestResult& UnitTest::ad_hoc_test_result() const {
-  return *impl()->ad_hoc_test_result();
-}
-
-// Gets the i-th test case among all the test cases. i can range from 0 to
-// total_test_case_count() - 1. If i is not in that range, returns NULL.
-TestCase* UnitTest::GetMutableTestCase(int i) {
-  return impl()->GetMutableTestCase(i);
-}
-
-// Returns the list of event listeners that can be used to track events
-// inside Google Test.
-TestEventListeners& UnitTest::listeners() {
-  return *impl()->listeners();
-}
-
-// Registers and returns a global test environment.  When a test
-// program is run, all global test environments will be set-up in the
-// order they were registered.  After all tests in the program have
-// finished, all global test environments will be torn-down in the
-// *reverse* order they were registered.
-//
-// The UnitTest object takes ownership of the given environment.
-//
-// We don't protect this under mutex_, as we only support calling it
-// from the main thread.
-Environment* UnitTest::AddEnvironment(Environment* env) {
-  if (env == NULL) {
-    return NULL;
-  }
-
-  impl_->environments().push_back(env);
-  return env;
-}
-
-// Adds a TestPartResult to the current TestResult object.  All Google Test
-// assertion macros (e.g. ASSERT_TRUE, EXPECT_EQ, etc) eventually call
-// this to report their results.  The user code should use the
-// assertion macros instead of calling this directly.
-void UnitTest::AddTestPartResult(
-    TestPartResult::Type result_type,
-    const char* file_name,
-    int line_number,
-    const std::string& message,
-    const std::string& os_stack_trace) GTEST_LOCK_EXCLUDED_(mutex_) {
-  Message msg;
-  msg << message;
-
-  internal::MutexLock lock(&mutex_);
-  if (impl_->gtest_trace_stack().size() > 0) {
-    msg << "\n" << GTEST_NAME_ << " trace:";
-
-    for (int i = static_cast(impl_->gtest_trace_stack().size());
-         i > 0; --i) {
-      const internal::TraceInfo& trace = impl_->gtest_trace_stack()[i - 1];
-      msg << "\n" << internal::FormatFileLocation(trace.file, trace.line)
-          << " " << trace.message;
-    }
-  }
-
-  if (os_stack_trace.c_str() != NULL && !os_stack_trace.empty()) {
-    msg << internal::kStackTraceMarker << os_stack_trace;
-  }
-
-  const TestPartResult result =
-    TestPartResult(result_type, file_name, line_number,
-                   msg.GetString().c_str());
-  impl_->GetTestPartResultReporterForCurrentThread()->
-      ReportTestPartResult(result);
-
-  if (result_type != TestPartResult::kSuccess) {
-    // gtest_break_on_failure takes precedence over
-    // gtest_throw_on_failure.  This allows a user to set the latter
-    // in the code (perhaps in order to use Google Test assertions
-    // with another testing framework) and specify the former on the
-    // command line for debugging.
-    if (GTEST_FLAG(break_on_failure)) {
-#if GTEST_OS_WINDOWS
-      // Using DebugBreak on Windows allows gtest to still break into a debugger
-      // when a failure happens and both the --gtest_break_on_failure and
-      // the --gtest_catch_exceptions flags are specified.
-      DebugBreak();
-#else
-      // Dereference NULL through a volatile pointer to prevent the compiler
-      // from removing. We use this rather than abort() or __builtin_trap() for
-      // portability: Symbian doesn't implement abort() well, and some debuggers
-      // don't correctly trap abort().
-      *static_cast(NULL) = 1;
-#endif  // GTEST_OS_WINDOWS
-    } else if (GTEST_FLAG(throw_on_failure)) {
-#if GTEST_HAS_EXCEPTIONS
-      throw internal::GoogleTestFailureException(result);
-#else
-      // We cannot call abort() as it generates a pop-up in debug mode
-      // that cannot be suppressed in VC 7.1 or below.
-      exit(1);
-#endif
-    }
-  }
-}
-
-// Adds a TestProperty to the current TestResult object when invoked from
-// inside a test, to current TestCase's ad_hoc_test_result_ when invoked
-// from SetUpTestCase or TearDownTestCase, or to the global property set
-// when invoked elsewhere.  If the result already contains a property with
-// the same key, the value will be updated.
-void UnitTest::RecordProperty(const std::string& key,
-                              const std::string& value) {
-  impl_->RecordProperty(TestProperty(key, value));
-}
-
-// Runs all tests in this UnitTest object and prints the result.
-// Returns 0 if successful, or 1 otherwise.
-//
-// We don't protect this under mutex_, as we only support calling it
-// from the main thread.
-int UnitTest::Run() {
-  const bool in_death_test_child_process =
-      internal::GTEST_FLAG(internal_run_death_test).length() > 0;
-
-  // Google Test implements this protocol for catching that a test
-  // program exits before returning control to Google Test:
-  //
-  //   1. Upon start, Google Test creates a file whose absolute path
-  //      is specified by the environment variable
-  //      TEST_PREMATURE_EXIT_FILE.
-  //   2. When Google Test has finished its work, it deletes the file.
-  //
-  // This allows a test runner to set TEST_PREMATURE_EXIT_FILE before
-  // running a Google-Test-based test program and check the existence
-  // of the file at the end of the test execution to see if it has
-  // exited prematurely.
-
-  // If we are in the child process of a death test, don't
-  // create/delete the premature exit file, as doing so is unnecessary
-  // and will confuse the parent process.  Otherwise, create/delete
-  // the file upon entering/leaving this function.  If the program
-  // somehow exits before this function has a chance to return, the
-  // premature-exit file will be left undeleted, causing a test runner
-  // that understands the premature-exit-file protocol to report the
-  // test as having failed.
-  const internal::ScopedPrematureExitFile premature_exit_file(
-      in_death_test_child_process ?
-      NULL : internal::posix::GetEnv("TEST_PREMATURE_EXIT_FILE"));
-
-  // Captures the value of GTEST_FLAG(catch_exceptions).  This value will be
-  // used for the duration of the program.
-  impl()->set_catch_exceptions(GTEST_FLAG(catch_exceptions));
-
-#if GTEST_HAS_SEH
-  // Either the user wants Google Test to catch exceptions thrown by the
-  // tests or this is executing in the context of death test child
-  // process. In either case the user does not want to see pop-up dialogs
-  // about crashes - they are expected.
-  if (impl()->catch_exceptions() || in_death_test_child_process) {
-# if !GTEST_OS_WINDOWS_MOBILE
-    // SetErrorMode doesn't exist on CE.
-    SetErrorMode(SEM_FAILCRITICALERRORS | SEM_NOALIGNMENTFAULTEXCEPT |
-                 SEM_NOGPFAULTERRORBOX | SEM_NOOPENFILEERRORBOX);
-# endif  // !GTEST_OS_WINDOWS_MOBILE
-
-# if (defined(_MSC_VER) || GTEST_OS_WINDOWS_MINGW) && !GTEST_OS_WINDOWS_MOBILE
-    // Death test children can be terminated with _abort().  On Windows,
-    // _abort() can show a dialog with a warning message.  This forces the
-    // abort message to go to stderr instead.
-    _set_error_mode(_OUT_TO_STDERR);
-# endif
-
-# if _MSC_VER >= 1400 && !GTEST_OS_WINDOWS_MOBILE
-    // In the debug version, Visual Studio pops up a separate dialog
-    // offering a choice to debug the aborted program. We need to suppress
-    // this dialog or it will pop up for every EXPECT/ASSERT_DEATH statement
-    // executed. Google Test will notify the user of any unexpected
-    // failure via stderr.
-    //
-    // VC++ doesn't define _set_abort_behavior() prior to the version 8.0.
-    // Users of prior VC versions shall suffer the agony and pain of
-    // clicking through the countless debug dialogs.
-    // TODO(vladl@google.com): find a way to suppress the abort dialog() in the
-    // debug mode when compiled with VC 7.1 or lower.
-    if (!GTEST_FLAG(break_on_failure))
-      _set_abort_behavior(
-          0x0,                                    // Clear the following flags:
-          _WRITE_ABORT_MSG | _CALL_REPORTFAULT);  // pop-up window, core dump.
-# endif
-  }
-#endif  // GTEST_HAS_SEH
-
-  return internal::HandleExceptionsInMethodIfSupported(
-      impl(),
-      &internal::UnitTestImpl::RunAllTests,
-      "auxiliary test code (environments or event listeners)") ? 0 : 1;
-}
-
-// Returns the working directory when the first TEST() or TEST_F() was
-// executed.
-const char* UnitTest::original_working_dir() const {
-  return impl_->original_working_dir_.c_str();
-}
-
-// Returns the TestCase object for the test that's currently running,
-// or NULL if no test is running.
-const TestCase* UnitTest::current_test_case() const
-    GTEST_LOCK_EXCLUDED_(mutex_) {
-  internal::MutexLock lock(&mutex_);
-  return impl_->current_test_case();
-}
-
-// Returns the TestInfo object for the test that's currently running,
-// or NULL if no test is running.
-const TestInfo* UnitTest::current_test_info() const
-    GTEST_LOCK_EXCLUDED_(mutex_) {
-  internal::MutexLock lock(&mutex_);
-  return impl_->current_test_info();
-}
-
-// Returns the random seed used at the start of the current test run.
-int UnitTest::random_seed() const { return impl_->random_seed(); }
-
-#if GTEST_HAS_PARAM_TEST
-// Returns ParameterizedTestCaseRegistry object used to keep track of
-// value-parameterized tests and instantiate and register them.
-internal::ParameterizedTestCaseRegistry&
-    UnitTest::parameterized_test_registry()
-        GTEST_LOCK_EXCLUDED_(mutex_) {
-  return impl_->parameterized_test_registry();
-}
-#endif  // GTEST_HAS_PARAM_TEST
-
-// Creates an empty UnitTest.
-UnitTest::UnitTest() {
-  impl_ = new internal::UnitTestImpl(this);
-}
-
-// Destructor of UnitTest.
-UnitTest::~UnitTest() {
-  delete impl_;
-}
-
-// Pushes a trace defined by SCOPED_TRACE() on to the per-thread
-// Google Test trace stack.
-void UnitTest::PushGTestTrace(const internal::TraceInfo& trace)
-    GTEST_LOCK_EXCLUDED_(mutex_) {
-  internal::MutexLock lock(&mutex_);
-  impl_->gtest_trace_stack().push_back(trace);
-}
-
-// Pops a trace from the per-thread Google Test trace stack.
-void UnitTest::PopGTestTrace()
-    GTEST_LOCK_EXCLUDED_(mutex_) {
-  internal::MutexLock lock(&mutex_);
-  impl_->gtest_trace_stack().pop_back();
-}
-
-namespace internal {
-
-UnitTestImpl::UnitTestImpl(UnitTest* parent)
-    : parent_(parent),
-#ifdef _MSC_VER
-# pragma warning(push)                    // Saves the current warning state.
-# pragma warning(disable:4355)            // Temporarily disables warning 4355
-                                         // (using this in initializer).
-      default_global_test_part_result_reporter_(this),
-      default_per_thread_test_part_result_reporter_(this),
-# pragma warning(pop)                     // Restores the warning state again.
-#else
-      default_global_test_part_result_reporter_(this),
-      default_per_thread_test_part_result_reporter_(this),
-#endif  // _MSC_VER
-      global_test_part_result_repoter_(
-          &default_global_test_part_result_reporter_),
-      per_thread_test_part_result_reporter_(
-          &default_per_thread_test_part_result_reporter_),
-#if GTEST_HAS_PARAM_TEST
-      parameterized_test_registry_(),
-      parameterized_tests_registered_(false),
-#endif  // GTEST_HAS_PARAM_TEST
-      last_death_test_case_(-1),
-      current_test_case_(NULL),
-      current_test_info_(NULL),
-      ad_hoc_test_result_(),
-      os_stack_trace_getter_(NULL),
-      post_flag_parse_init_performed_(false),
-      random_seed_(0),  // Will be overridden by the flag before first use.
-      random_(0),  // Will be reseeded before first use.
-      start_timestamp_(0),
-      elapsed_time_(0),
-#if GTEST_HAS_DEATH_TEST
-      death_test_factory_(new DefaultDeathTestFactory),
-#endif
-      // Will be overridden by the flag before first use.
-      catch_exceptions_(false) {
-  listeners()->SetDefaultResultPrinter(new PrettyUnitTestResultPrinter);
-}
-
-UnitTestImpl::~UnitTestImpl() {
-  // Deletes every TestCase.
-  ForEach(test_cases_, internal::Delete);
-
-  // Deletes every Environment.
-  ForEach(environments_, internal::Delete);
-
-  delete os_stack_trace_getter_;
-}
-
-// Adds a TestProperty to the current TestResult object when invoked in a
-// context of a test, to current test case's ad_hoc_test_result when invoke
-// from SetUpTestCase/TearDownTestCase, or to the global property set
-// otherwise.  If the result already contains a property with the same key,
-// the value will be updated.
-void UnitTestImpl::RecordProperty(const TestProperty& test_property) {
-  std::string xml_element;
-  TestResult* test_result;  // TestResult appropriate for property recording.
-
-  if (current_test_info_ != NULL) {
-    xml_element = "testcase";
-    test_result = &(current_test_info_->result_);
-  } else if (current_test_case_ != NULL) {
-    xml_element = "testsuite";
-    test_result = &(current_test_case_->ad_hoc_test_result_);
-  } else {
-    xml_element = "testsuites";
-    test_result = &ad_hoc_test_result_;
-  }
-  test_result->RecordProperty(xml_element, test_property);
-}
-
-#if GTEST_HAS_DEATH_TEST
-// Disables event forwarding if the control is currently in a death test
-// subprocess. Must not be called before InitGoogleTest.
-void UnitTestImpl::SuppressTestEventsIfInSubprocess() {
-  if (internal_run_death_test_flag_.get() != NULL)
-    listeners()->SuppressEventForwarding();
-}
-#endif  // GTEST_HAS_DEATH_TEST
-
-// Initializes event listeners performing XML output as specified by
-// UnitTestOptions. Must not be called before InitGoogleTest.
-void UnitTestImpl::ConfigureXmlOutput() {
-  const std::string& output_format = UnitTestOptions::GetOutputFormat();
-  if (output_format == "xml") {
-    listeners()->SetDefaultXmlGenerator(new XmlUnitTestResultPrinter(
-        UnitTestOptions::GetAbsolutePathToOutputFile().c_str()));
-  } else if (output_format != "") {
-    printf("WARNING: unrecognized output format \"%s\" ignored.\n",
-           output_format.c_str());
-    fflush(stdout);
-  }
-}
-
-#if GTEST_CAN_STREAM_RESULTS_
-// Initializes event listeners for streaming test results in string form.
-// Must not be called before InitGoogleTest.
-void UnitTestImpl::ConfigureStreamingOutput() {
-  const std::string& target = GTEST_FLAG(stream_result_to);
-  if (!target.empty()) {
-    const size_t pos = target.find(':');
-    if (pos != std::string::npos) {
-      listeners()->Append(new StreamingListener(target.substr(0, pos),
-                                                target.substr(pos+1)));
-    } else {
-      printf("WARNING: unrecognized streaming target \"%s\" ignored.\n",
-             target.c_str());
-      fflush(stdout);
-    }
-  }
-}
-#endif  // GTEST_CAN_STREAM_RESULTS_
-
-// Performs initialization dependent upon flag values obtained in
-// ParseGoogleTestFlagsOnly.  Is called from InitGoogleTest after the call to
-// ParseGoogleTestFlagsOnly.  In case a user neglects to call InitGoogleTest
-// this function is also called from RunAllTests.  Since this function can be
-// called more than once, it has to be idempotent.
-void UnitTestImpl::PostFlagParsingInit() {
-  // Ensures that this function does not execute more than once.
-  if (!post_flag_parse_init_performed_) {
-    post_flag_parse_init_performed_ = true;
-
-#if GTEST_HAS_DEATH_TEST
-    InitDeathTestSubprocessControlInfo();
-    SuppressTestEventsIfInSubprocess();
-#endif  // GTEST_HAS_DEATH_TEST
-
-    // Registers parameterized tests. This makes parameterized tests
-    // available to the UnitTest reflection API without running
-    // RUN_ALL_TESTS.
-    RegisterParameterizedTests();
-
-    // Configures listeners for XML output. This makes it possible for users
-    // to shut down the default XML output before invoking RUN_ALL_TESTS.
-    ConfigureXmlOutput();
-
-#if GTEST_CAN_STREAM_RESULTS_
-    // Configures listeners for streaming test results to the specified server.
-    ConfigureStreamingOutput();
-#endif  // GTEST_CAN_STREAM_RESULTS_
-  }
-}
-
-// A predicate that checks the name of a TestCase against a known
-// value.
-//
-// This is used for implementation of the UnitTest class only.  We put
-// it in the anonymous namespace to prevent polluting the outer
-// namespace.
-//
-// TestCaseNameIs is copyable.
-class TestCaseNameIs {
- public:
-  // Constructor.
-  explicit TestCaseNameIs(const std::string& name)
-      : name_(name) {}
-
-  // Returns true iff the name of test_case matches name_.
-  bool operator()(const TestCase* test_case) const {
-    return test_case != NULL && strcmp(test_case->name(), name_.c_str()) == 0;
-  }
-
- private:
-  std::string name_;
-};
-
-// Finds and returns a TestCase with the given name.  If one doesn't
-// exist, creates one and returns it.  It's the CALLER'S
-// RESPONSIBILITY to ensure that this function is only called WHEN THE
-// TESTS ARE NOT SHUFFLED.
-//
-// Arguments:
-//
-//   test_case_name: name of the test case
-//   type_param:     the name of the test case's type parameter, or NULL if
-//                   this is not a typed or a type-parameterized test case.
-//   set_up_tc:      pointer to the function that sets up the test case
-//   tear_down_tc:   pointer to the function that tears down the test case
-TestCase* UnitTestImpl::GetTestCase(const char* test_case_name,
-                                    const char* type_param,
-                                    Test::SetUpTestCaseFunc set_up_tc,
-                                    Test::TearDownTestCaseFunc tear_down_tc) {
-  // Can we find a TestCase with the given name?
-  const std::vector::const_iterator test_case =
-      std::find_if(test_cases_.begin(), test_cases_.end(),
-                   TestCaseNameIs(test_case_name));
-
-  if (test_case != test_cases_.end())
-    return *test_case;
-
-  // No.  Let's create one.
-  TestCase* const new_test_case =
-      new TestCase(test_case_name, type_param, set_up_tc, tear_down_tc);
-
-  // Is this a death test case?
-  if (internal::UnitTestOptions::MatchesFilter(test_case_name,
-                                               kDeathTestCaseFilter)) {
-    // Yes.  Inserts the test case after the last death test case
-    // defined so far.  This only works when the test cases haven't
-    // been shuffled.  Otherwise we may end up running a death test
-    // after a non-death test.
-    ++last_death_test_case_;
-    test_cases_.insert(test_cases_.begin() + last_death_test_case_,
-                       new_test_case);
-  } else {
-    // No.  Appends to the end of the list.
-    test_cases_.push_back(new_test_case);
-  }
-
-  test_case_indices_.push_back(static_cast(test_case_indices_.size()));
-  return new_test_case;
-}
-
-// Helpers for setting up / tearing down the given environment.  They
-// are for use in the ForEach() function.
-static void SetUpEnvironment(Environment* env) { env->SetUp(); }
-static void TearDownEnvironment(Environment* env) { env->TearDown(); }
-
-// Runs all tests in this UnitTest object, prints the result, and
-// returns true if all tests are successful.  If any exception is
-// thrown during a test, the test is considered to be failed, but the
-// rest of the tests will still be run.
-//
-// When parameterized tests are enabled, it expands and registers
-// parameterized tests first in RegisterParameterizedTests().
-// All other functions called from RunAllTests() may safely assume that
-// parameterized tests are ready to be counted and run.
-bool UnitTestImpl::RunAllTests() {
-  // Makes sure InitGoogleTest() was called.
-  if (!GTestIsInitialized()) {
-    printf("%s",
-           "\nThis test program did NOT call ::testing::InitGoogleTest "
-           "before calling RUN_ALL_TESTS().  Please fix it.\n");
-    return false;
-  }
-
-  // Do not run any test if the --help flag was specified.
-  if (g_help_flag)
-    return true;
-
-  // Repeats the call to the post-flag parsing initialization in case the
-  // user didn't call InitGoogleTest.
-  PostFlagParsingInit();
-
-  // Even if sharding is not on, test runners may want to use the
-  // GTEST_SHARD_STATUS_FILE to query whether the test supports the sharding
-  // protocol.
-  internal::WriteToShardStatusFileIfNeeded();
-
-  // True iff we are in a subprocess for running a thread-safe-style
-  // death test.
-  bool in_subprocess_for_death_test = false;
-
-#if GTEST_HAS_DEATH_TEST
-  in_subprocess_for_death_test = (internal_run_death_test_flag_.get() != NULL);
-#endif  // GTEST_HAS_DEATH_TEST
-
-  const bool should_shard = ShouldShard(kTestTotalShards, kTestShardIndex,
-                                        in_subprocess_for_death_test);
-
-  // Compares the full test names with the filter to decide which
-  // tests to run.
-  const bool has_tests_to_run = FilterTests(should_shard
-                                              ? HONOR_SHARDING_PROTOCOL
-                                              : IGNORE_SHARDING_PROTOCOL) > 0;
-
-  // Lists the tests and exits if the --gtest_list_tests flag was specified.
-  if (GTEST_FLAG(list_tests)) {
-    // This must be called *after* FilterTests() has been called.
-    ListTestsMatchingFilter();
-    return true;
-  }
-
-  random_seed_ = GTEST_FLAG(shuffle) ?
-      GetRandomSeedFromFlag(GTEST_FLAG(random_seed)) : 0;
-
-  // True iff at least one test has failed.
-  bool failed = false;
-
-  TestEventListener* repeater = listeners()->repeater();
-
-  start_timestamp_ = GetTimeInMillis();
-  repeater->OnTestProgramStart(*parent_);
-
-  // How many times to repeat the tests?  We don't want to repeat them
-  // when we are inside the subprocess of a death test.
-  const int repeat = in_subprocess_for_death_test ? 1 : GTEST_FLAG(repeat);
-  // Repeats forever if the repeat count is negative.
-  const bool forever = repeat < 0;
-  for (int i = 0; forever || i != repeat; i++) {
-    // We want to preserve failures generated by ad-hoc test
-    // assertions executed before RUN_ALL_TESTS().
-    ClearNonAdHocTestResult();
-
-    const TimeInMillis start = GetTimeInMillis();
-
-    // Shuffles test cases and tests if requested.
-    if (has_tests_to_run && GTEST_FLAG(shuffle)) {
-      random()->Reseed(random_seed_);
-      // This should be done before calling OnTestIterationStart(),
-      // such that a test event listener can see the actual test order
-      // in the event.
-      ShuffleTests();
-    }
-
-    // Tells the unit test event listeners that the tests are about to start.
-    repeater->OnTestIterationStart(*parent_, i);
-
-    // Runs each test case if there is at least one test to run.
-    if (has_tests_to_run) {
-      // Sets up all environments beforehand.
-      repeater->OnEnvironmentsSetUpStart(*parent_);
-      ForEach(environments_, SetUpEnvironment);
-      repeater->OnEnvironmentsSetUpEnd(*parent_);
-
-      // Runs the tests only if there was no fatal failure during global
-      // set-up.
-      if (!Test::HasFatalFailure()) {
-        for (int test_index = 0; test_index < total_test_case_count();
-             test_index++) {
-          GetMutableTestCase(test_index)->Run();
-        }
-      }
-
-      // Tears down all environments in reverse order afterwards.
-      repeater->OnEnvironmentsTearDownStart(*parent_);
-      std::for_each(environments_.rbegin(), environments_.rend(),
-                    TearDownEnvironment);
-      repeater->OnEnvironmentsTearDownEnd(*parent_);
-    }
-
-    elapsed_time_ = GetTimeInMillis() - start;
-
-    // Tells the unit test event listener that the tests have just finished.
-    repeater->OnTestIterationEnd(*parent_, i);
-
-    // Gets the result and clears it.
-    if (!Passed()) {
-      failed = true;
-    }
-
-    // Restores the original test order after the iteration.  This
-    // allows the user to quickly repro a failure that happens in the
-    // N-th iteration without repeating the first (N - 1) iterations.
-    // This is not enclosed in "if (GTEST_FLAG(shuffle)) { ... }", in
-    // case the user somehow changes the value of the flag somewhere
-    // (it's always safe to unshuffle the tests).
-    UnshuffleTests();
-
-    if (GTEST_FLAG(shuffle)) {
-      // Picks a new random seed for each iteration.
-      random_seed_ = GetNextRandomSeed(random_seed_);
-    }
-  }
-
-  repeater->OnTestProgramEnd(*parent_);
-
-  return !failed;
-}
-
-// Reads the GTEST_SHARD_STATUS_FILE environment variable, and creates the file
-// if the variable is present. If a file already exists at this location, this
-// function will write over it. If the variable is present, but the file cannot
-// be created, prints an error and exits.
-void WriteToShardStatusFileIfNeeded() {
-  const char* const test_shard_file = posix::GetEnv(kTestShardStatusFile);
-  if (test_shard_file != NULL) {
-    FILE* const file = posix::FOpen(test_shard_file, "w");
-    if (file == NULL) {
-      ColoredPrintf(COLOR_RED,
-                    "Could not write to the test shard status file \"%s\" "
-                    "specified by the %s environment variable.\n",
-                    test_shard_file, kTestShardStatusFile);
-      fflush(stdout);
-      exit(EXIT_FAILURE);
-    }
-    fclose(file);
-  }
-}
-
-// Checks whether sharding is enabled by examining the relevant
-// environment variable values. If the variables are present,
-// but inconsistent (i.e., shard_index >= total_shards), prints
-// an error and exits. If in_subprocess_for_death_test, sharding is
-// disabled because it must only be applied to the original test
-// process. Otherwise, we could filter out death tests we intended to execute.
-bool ShouldShard(const char* total_shards_env,
-                 const char* shard_index_env,
-                 bool in_subprocess_for_death_test) {
-  if (in_subprocess_for_death_test) {
-    return false;
-  }
-
-  const Int32 total_shards = Int32FromEnvOrDie(total_shards_env, -1);
-  const Int32 shard_index = Int32FromEnvOrDie(shard_index_env, -1);
-
-  if (total_shards == -1 && shard_index == -1) {
-    return false;
-  } else if (total_shards == -1 && shard_index != -1) {
-    const Message msg = Message()
-      << "Invalid environment variables: you have "
-      << kTestShardIndex << " = " << shard_index
-      << ", but have left " << kTestTotalShards << " unset.\n";
-    ColoredPrintf(COLOR_RED, msg.GetString().c_str());
-    fflush(stdout);
-    exit(EXIT_FAILURE);
-  } else if (total_shards != -1 && shard_index == -1) {
-    const Message msg = Message()
-      << "Invalid environment variables: you have "
-      << kTestTotalShards << " = " << total_shards
-      << ", but have left " << kTestShardIndex << " unset.\n";
-    ColoredPrintf(COLOR_RED, msg.GetString().c_str());
-    fflush(stdout);
-    exit(EXIT_FAILURE);
-  } else if (shard_index < 0 || shard_index >= total_shards) {
-    const Message msg = Message()
-      << "Invalid environment variables: we require 0 <= "
-      << kTestShardIndex << " < " << kTestTotalShards
-      << ", but you have " << kTestShardIndex << "=" << shard_index
-      << ", " << kTestTotalShards << "=" << total_shards << ".\n";
-    ColoredPrintf(COLOR_RED, msg.GetString().c_str());
-    fflush(stdout);
-    exit(EXIT_FAILURE);
-  }
-
-  return total_shards > 1;
-}
-
-// Parses the environment variable var as an Int32. If it is unset,
-// returns default_val. If it is not an Int32, prints an error
-// and aborts.
-Int32 Int32FromEnvOrDie(const char* var, Int32 default_val) {
-  const char* str_val = posix::GetEnv(var);
-  if (str_val == NULL) {
-    return default_val;
-  }
-
-  Int32 result;
-  if (!ParseInt32(Message() << "The value of environment variable " << var,
-                  str_val, &result)) {
-    exit(EXIT_FAILURE);
-  }
-  return result;
-}
-
-// Given the total number of shards, the shard index, and the test id,
-// returns true iff the test should be run on this shard. The test id is
-// some arbitrary but unique non-negative integer assigned to each test
-// method. Assumes that 0 <= shard_index < total_shards.
-bool ShouldRunTestOnShard(int total_shards, int shard_index, int test_id) {
-  return (test_id % total_shards) == shard_index;
-}
-
-// Compares the name of each test with the user-specified filter to
-// decide whether the test should be run, then records the result in
-// each TestCase and TestInfo object.
-// If shard_tests == true, further filters tests based on sharding
-// variables in the environment - see
-// http://code.google.com/p/googletest/wiki/GoogleTestAdvancedGuide.
-// Returns the number of tests that should run.
-int UnitTestImpl::FilterTests(ReactionToSharding shard_tests) {
-  const Int32 total_shards = shard_tests == HONOR_SHARDING_PROTOCOL ?
-      Int32FromEnvOrDie(kTestTotalShards, -1) : -1;
-  const Int32 shard_index = shard_tests == HONOR_SHARDING_PROTOCOL ?
-      Int32FromEnvOrDie(kTestShardIndex, -1) : -1;
-
-  // num_runnable_tests are the number of tests that will
-  // run across all shards (i.e., match filter and are not disabled).
-  // num_selected_tests are the number of tests to be run on
-  // this shard.
-  int num_runnable_tests = 0;
-  int num_selected_tests = 0;
-  for (size_t i = 0; i < test_cases_.size(); i++) {
-    TestCase* const test_case = test_cases_[i];
-    const std::string &test_case_name = test_case->name();
-    test_case->set_should_run(false);
-
-    for (size_t j = 0; j < test_case->test_info_list().size(); j++) {
-      TestInfo* const test_info = test_case->test_info_list()[j];
-      const std::string test_name(test_info->name());
-      // A test is disabled if test case name or test name matches
-      // kDisableTestFilter.
-      const bool is_disabled =
-          internal::UnitTestOptions::MatchesFilter(test_case_name,
-                                                   kDisableTestFilter) ||
-          internal::UnitTestOptions::MatchesFilter(test_name,
-                                                   kDisableTestFilter);
-      test_info->is_disabled_ = is_disabled;
-
-      const bool matches_filter =
-          internal::UnitTestOptions::FilterMatchesTest(test_case_name,
-                                                       test_name);
-      test_info->matches_filter_ = matches_filter;
-
-      const bool is_runnable =
-          (GTEST_FLAG(also_run_disabled_tests) || !is_disabled) &&
-          matches_filter;
-
-      const bool is_selected = is_runnable &&
-          (shard_tests == IGNORE_SHARDING_PROTOCOL ||
-           ShouldRunTestOnShard(total_shards, shard_index,
-                                num_runnable_tests));
-
-      num_runnable_tests += is_runnable;
-      num_selected_tests += is_selected;
-
-      test_info->should_run_ = is_selected;
-      test_case->set_should_run(test_case->should_run() || is_selected);
-    }
-  }
-  return num_selected_tests;
-}
-
-// Prints the given C-string on a single line by replacing all '\n'
-// characters with string "\\n".  If the output takes more than
-// max_length characters, only prints the first max_length characters
-// and "...".
-static void PrintOnOneLine(const char* str, int max_length) {
-  if (str != NULL) {
-    for (int i = 0; *str != '\0'; ++str) {
-      if (i >= max_length) {
-        printf("...");
-        break;
-      }
-      if (*str == '\n') {
-        printf("\\n");
-        i += 2;
-      } else {
-        printf("%c", *str);
-        ++i;
-      }
-    }
-  }
-}
-
-// Prints the names of the tests matching the user-specified filter flag.
-void UnitTestImpl::ListTestsMatchingFilter() {
-  // Print at most this many characters for each type/value parameter.
-  const int kMaxParamLength = 250;
-
-  for (size_t i = 0; i < test_cases_.size(); i++) {
-    const TestCase* const test_case = test_cases_[i];
-    bool printed_test_case_name = false;
-
-    for (size_t j = 0; j < test_case->test_info_list().size(); j++) {
-      const TestInfo* const test_info =
-          test_case->test_info_list()[j];
-      if (test_info->matches_filter_) {
-        if (!printed_test_case_name) {
-          printed_test_case_name = true;
-          printf("%s.", test_case->name());
-          if (test_case->type_param() != NULL) {
-            printf("  # %s = ", kTypeParamLabel);
-            // We print the type parameter on a single line to make
-            // the output easy to parse by a program.
-            PrintOnOneLine(test_case->type_param(), kMaxParamLength);
-          }
-          printf("\n");
-        }
-        printf("  %s", test_info->name());
-        if (test_info->value_param() != NULL) {
-          printf("  # %s = ", kValueParamLabel);
-          // We print the value parameter on a single line to make the
-          // output easy to parse by a program.
-          PrintOnOneLine(test_info->value_param(), kMaxParamLength);
-        }
-        printf("\n");
-      }
-    }
-  }
-  fflush(stdout);
-}
-
-// Sets the OS stack trace getter.
-//
-// Does nothing if the input and the current OS stack trace getter are
-// the same; otherwise, deletes the old getter and makes the input the
-// current getter.
-void UnitTestImpl::set_os_stack_trace_getter(
-    OsStackTraceGetterInterface* getter) {
-  if (os_stack_trace_getter_ != getter) {
-    delete os_stack_trace_getter_;
-    os_stack_trace_getter_ = getter;
-  }
-}
-
-// Returns the current OS stack trace getter if it is not NULL;
-// otherwise, creates an OsStackTraceGetter, makes it the current
-// getter, and returns it.
-OsStackTraceGetterInterface* UnitTestImpl::os_stack_trace_getter() {
-  if (os_stack_trace_getter_ == NULL) {
-    os_stack_trace_getter_ = new OsStackTraceGetter;
-  }
-
-  return os_stack_trace_getter_;
-}
-
-// Returns the TestResult for the test that's currently running, or
-// the TestResult for the ad hoc test if no test is running.
-TestResult* UnitTestImpl::current_test_result() {
-  return current_test_info_ ?
-      &(current_test_info_->result_) : &ad_hoc_test_result_;
-}
-
-// Shuffles all test cases, and the tests within each test case,
-// making sure that death tests are still run first.
-void UnitTestImpl::ShuffleTests() {
-  // Shuffles the death test cases.
-  ShuffleRange(random(), 0, last_death_test_case_ + 1, &test_case_indices_);
-
-  // Shuffles the non-death test cases.
-  ShuffleRange(random(), last_death_test_case_ + 1,
-               static_cast(test_cases_.size()), &test_case_indices_);
-
-  // Shuffles the tests inside each test case.
-  for (size_t i = 0; i < test_cases_.size(); i++) {
-    test_cases_[i]->ShuffleTests(random());
-  }
-}
-
-// Restores the test cases and tests to their order before the first shuffle.
-void UnitTestImpl::UnshuffleTests() {
-  for (size_t i = 0; i < test_cases_.size(); i++) {
-    // Unshuffles the tests in each test case.
-    test_cases_[i]->UnshuffleTests();
-    // Resets the index of each test case.
-    test_case_indices_[i] = static_cast(i);
-  }
-}
-
-// Returns the current OS stack trace as an std::string.
-//
-// The maximum number of stack frames to be included is specified by
-// the gtest_stack_trace_depth flag.  The skip_count parameter
-// specifies the number of top frames to be skipped, which doesn't
-// count against the number of frames to be included.
-//
-// For example, if Foo() calls Bar(), which in turn calls
-// GetCurrentOsStackTraceExceptTop(..., 1), Foo() will be included in
-// the trace but Bar() and GetCurrentOsStackTraceExceptTop() won't.
-std::string GetCurrentOsStackTraceExceptTop(UnitTest* /*unit_test*/,
-                                            int skip_count) {
-  // We pass skip_count + 1 to skip this wrapper function in addition
-  // to what the user really wants to skip.
-  return GetUnitTestImpl()->CurrentOsStackTraceExceptTop(skip_count + 1);
-}
-
-// Used by the GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_ macro to
-// suppress unreachable code warnings.
-namespace {
-class ClassUniqueToAlwaysTrue {};
-}
-
-bool IsTrue(bool condition) { return condition; }
-
-bool AlwaysTrue() {
-#if GTEST_HAS_EXCEPTIONS
-  // This condition is always false so AlwaysTrue() never actually throws,
-  // but it makes the compiler think that it may throw.
-  if (IsTrue(false))
-    throw ClassUniqueToAlwaysTrue();
-#endif  // GTEST_HAS_EXCEPTIONS
-  return true;
-}
-
-// If *pstr starts with the given prefix, modifies *pstr to be right
-// past the prefix and returns true; otherwise leaves *pstr unchanged
-// and returns false.  None of pstr, *pstr, and prefix can be NULL.
-bool SkipPrefix(const char* prefix, const char** pstr) {
-  const size_t prefix_len = strlen(prefix);
-  if (strncmp(*pstr, prefix, prefix_len) == 0) {
-    *pstr += prefix_len;
-    return true;
-  }
-  return false;
-}
-
-// Parses a string as a command line flag.  The string should have
-// the format "--flag=value".  When def_optional is true, the "=value"
-// part can be omitted.
-//
-// Returns the value of the flag, or NULL if the parsing failed.
-const char* ParseFlagValue(const char* str,
-                           const char* flag,
-                           bool def_optional) {
-  // str and flag must not be NULL.
-  if (str == NULL || flag == NULL) return NULL;
-
-  // The flag must start with "--" followed by GTEST_FLAG_PREFIX_.
-  const std::string flag_str = std::string("--") + GTEST_FLAG_PREFIX_ + flag;
-  const size_t flag_len = flag_str.length();
-  if (strncmp(str, flag_str.c_str(), flag_len) != 0) return NULL;
-
-  // Skips the flag name.
-  const char* flag_end = str + flag_len;
-
-  // When def_optional is true, it's OK to not have a "=value" part.
-  if (def_optional && (flag_end[0] == '\0')) {
-    return flag_end;
-  }
-
-  // If def_optional is true and there are more characters after the
-  // flag name, or if def_optional is false, there must be a '=' after
-  // the flag name.
-  if (flag_end[0] != '=') return NULL;
-
-  // Returns the string after "=".
-  return flag_end + 1;
-}
-
-// Parses a string for a bool flag, in the form of either
-// "--flag=value" or "--flag".
-//
-// In the former case, the value is taken as true as long as it does
-// not start with '0', 'f', or 'F'.
-//
-// In the latter case, the value is taken as true.
-//
-// On success, stores the value of the flag in *value, and returns
-// true.  On failure, returns false without changing *value.
-bool ParseBoolFlag(const char* str, const char* flag, bool* value) {
-  // Gets the value of the flag as a string.
-  const char* const value_str = ParseFlagValue(str, flag, true);
-
-  // Aborts if the parsing failed.
-  if (value_str == NULL) return false;
-
-  // Converts the string value to a bool.
-  *value = !(*value_str == '0' || *value_str == 'f' || *value_str == 'F');
-  return true;
-}
-
-// Parses a string for an Int32 flag, in the form of
-// "--flag=value".
-//
-// On success, stores the value of the flag in *value, and returns
-// true.  On failure, returns false without changing *value.
-bool ParseInt32Flag(const char* str, const char* flag, Int32* value) {
-  // Gets the value of the flag as a string.
-  const char* const value_str = ParseFlagValue(str, flag, false);
-
-  // Aborts if the parsing failed.
-  if (value_str == NULL) return false;
-
-  // Sets *value to the value of the flag.
-  return ParseInt32(Message() << "The value of flag --" << flag,
-                    value_str, value);
-}
-
-// Parses a string for a string flag, in the form of
-// "--flag=value".
-//
-// On success, stores the value of the flag in *value, and returns
-// true.  On failure, returns false without changing *value.
-bool ParseStringFlag(const char* str, const char* flag, std::string* value) {
-  // Gets the value of the flag as a string.
-  const char* const value_str = ParseFlagValue(str, flag, false);
-
-  // Aborts if the parsing failed.
-  if (value_str == NULL) return false;
-
-  // Sets *value to the value of the flag.
-  *value = value_str;
-  return true;
-}
-
-// Determines whether a string has a prefix that Google Test uses for its
-// flags, i.e., starts with GTEST_FLAG_PREFIX_ or GTEST_FLAG_PREFIX_DASH_.
-// If Google Test detects that a command line flag has its prefix but is not
-// recognized, it will print its help message. Flags starting with
-// GTEST_INTERNAL_PREFIX_ followed by "internal_" are considered Google Test
-// internal flags and do not trigger the help message.
-static bool HasGoogleTestFlagPrefix(const char* str) {
-  return (SkipPrefix("--", &str) ||
-          SkipPrefix("-", &str) ||
-          SkipPrefix("/", &str)) &&
-         !SkipPrefix(GTEST_FLAG_PREFIX_ "internal_", &str) &&
-         (SkipPrefix(GTEST_FLAG_PREFIX_, &str) ||
-          SkipPrefix(GTEST_FLAG_PREFIX_DASH_, &str));
-}
-
-// Prints a string containing code-encoded text.  The following escape
-// sequences can be used in the string to control the text color:
-//
-//   @@    prints a single '@' character.
-//   @R    changes the color to red.
-//   @G    changes the color to green.
-//   @Y    changes the color to yellow.
-//   @D    changes to the default terminal text color.
-//
-// TODO(wan@google.com): Write tests for this once we add stdout
-// capturing to Google Test.
-static void PrintColorEncoded(const char* str) {
-  GTestColor color = COLOR_DEFAULT;  // The current color.
-
-  // Conceptually, we split the string into segments divided by escape
-  // sequences.  Then we print one segment at a time.  At the end of
-  // each iteration, the str pointer advances to the beginning of the
-  // next segment.
-  for (;;) {
-    const char* p = strchr(str, '@');
-    if (p == NULL) {
-      ColoredPrintf(color, "%s", str);
-      return;
-    }
-
-    ColoredPrintf(color, "%s", std::string(str, p).c_str());
-
-    const char ch = p[1];
-    str = p + 2;
-    if (ch == '@') {
-      ColoredPrintf(color, "@");
-    } else if (ch == 'D') {
-      color = COLOR_DEFAULT;
-    } else if (ch == 'R') {
-      color = COLOR_RED;
-    } else if (ch == 'G') {
-      color = COLOR_GREEN;
-    } else if (ch == 'Y') {
-      color = COLOR_YELLOW;
-    } else {
-      --str;
-    }
-  }
-}
-
-static const char kColorEncodedHelpMessage[] =
-"This program contains tests written using " GTEST_NAME_ ". You can use the\n"
-"following command line flags to control its behavior:\n"
-"\n"
-"Test Selection:\n"
-"  @G--" GTEST_FLAG_PREFIX_ "list_tests@D\n"
-"      List the names of all tests instead of running them. The name of\n"
-"      TEST(Foo, Bar) is \"Foo.Bar\".\n"
-"  @G--" GTEST_FLAG_PREFIX_ "filter=@YPOSTIVE_PATTERNS"
-    "[@G-@YNEGATIVE_PATTERNS]@D\n"
-"      Run only the tests whose name matches one of the positive patterns but\n"
-"      none of the negative patterns. '?' matches any single character; '*'\n"
-"      matches any substring; ':' separates two patterns.\n"
-"  @G--" GTEST_FLAG_PREFIX_ "also_run_disabled_tests@D\n"
-"      Run all disabled tests too.\n"
-"\n"
-"Test Execution:\n"
-"  @G--" GTEST_FLAG_PREFIX_ "repeat=@Y[COUNT]@D\n"
-"      Run the tests repeatedly; use a negative count to repeat forever.\n"
-"  @G--" GTEST_FLAG_PREFIX_ "shuffle@D\n"
-"      Randomize tests' orders on every iteration.\n"
-"  @G--" GTEST_FLAG_PREFIX_ "random_seed=@Y[NUMBER]@D\n"
-"      Random number seed to use for shuffling test orders (between 1 and\n"
-"      99999, or 0 to use a seed based on the current time).\n"
-"\n"
-"Test Output:\n"
-"  @G--" GTEST_FLAG_PREFIX_ "color=@Y(@Gyes@Y|@Gno@Y|@Gauto@Y)@D\n"
-"      Enable/disable colored output. The default is @Gauto@D.\n"
-"  -@G-" GTEST_FLAG_PREFIX_ "print_time=0@D\n"
-"      Don't print the elapsed time of each test.\n"
-"  @G--" GTEST_FLAG_PREFIX_ "output=xml@Y[@G:@YDIRECTORY_PATH@G"
-    GTEST_PATH_SEP_ "@Y|@G:@YFILE_PATH]@D\n"
-"      Generate an XML report in the given directory or with the given file\n"
-"      name. @YFILE_PATH@D defaults to @Gtest_details.xml@D.\n"
-#if GTEST_CAN_STREAM_RESULTS_
-"  @G--" GTEST_FLAG_PREFIX_ "stream_result_to=@YHOST@G:@YPORT@D\n"
-"      Stream test results to the given server.\n"
-#endif  // GTEST_CAN_STREAM_RESULTS_
-"\n"
-"Assertion Behavior:\n"
-#if GTEST_HAS_DEATH_TEST && !GTEST_OS_WINDOWS
-"  @G--" GTEST_FLAG_PREFIX_ "death_test_style=@Y(@Gfast@Y|@Gthreadsafe@Y)@D\n"
-"      Set the default death test style.\n"
-#endif  // GTEST_HAS_DEATH_TEST && !GTEST_OS_WINDOWS
-"  @G--" GTEST_FLAG_PREFIX_ "break_on_failure@D\n"
-"      Turn assertion failures into debugger break-points.\n"
-"  @G--" GTEST_FLAG_PREFIX_ "throw_on_failure@D\n"
-"      Turn assertion failures into C++ exceptions.\n"
-"  @G--" GTEST_FLAG_PREFIX_ "catch_exceptions=0@D\n"
-"      Do not report exceptions as test failures. Instead, allow them\n"
-"      to crash the program or throw a pop-up (on Windows).\n"
-"\n"
-"Except for @G--" GTEST_FLAG_PREFIX_ "list_tests@D, you can alternatively set "
-    "the corresponding\n"
-"environment variable of a flag (all letters in upper-case). For example, to\n"
-"disable colored text output, you can either specify @G--" GTEST_FLAG_PREFIX_
-    "color=no@D or set\n"
-"the @G" GTEST_FLAG_PREFIX_UPPER_ "COLOR@D environment variable to @Gno@D.\n"
-"\n"
-"For more information, please read the " GTEST_NAME_ " documentation at\n"
-"@G" GTEST_PROJECT_URL_ "@D. If you find a bug in " GTEST_NAME_ "\n"
-"(not one in your own code or tests), please report it to\n"
-"@G<" GTEST_DEV_EMAIL_ ">@D.\n";
-
-// Parses the command line for Google Test flags, without initializing
-// other parts of Google Test.  The type parameter CharType can be
-// instantiated to either char or wchar_t.
-template 
-void ParseGoogleTestFlagsOnlyImpl(int* argc, CharType** argv) {
-  for (int i = 1; i < *argc; i++) {
-    const std::string arg_string = StreamableToString(argv[i]);
-    const char* const arg = arg_string.c_str();
-
-    using internal::ParseBoolFlag;
-    using internal::ParseInt32Flag;
-    using internal::ParseStringFlag;
-
-    // Do we see a Google Test flag?
-    if (ParseBoolFlag(arg, kAlsoRunDisabledTestsFlag,
-                      >EST_FLAG(also_run_disabled_tests)) ||
-        ParseBoolFlag(arg, kBreakOnFailureFlag,
-                      >EST_FLAG(break_on_failure)) ||
-        ParseBoolFlag(arg, kCatchExceptionsFlag,
-                      >EST_FLAG(catch_exceptions)) ||
-        ParseStringFlag(arg, kColorFlag, >EST_FLAG(color)) ||
-        ParseStringFlag(arg, kDeathTestStyleFlag,
-                        >EST_FLAG(death_test_style)) ||
-        ParseBoolFlag(arg, kDeathTestUseFork,
-                      >EST_FLAG(death_test_use_fork)) ||
-        ParseStringFlag(arg, kFilterFlag, >EST_FLAG(filter)) ||
-        ParseStringFlag(arg, kInternalRunDeathTestFlag,
-                        >EST_FLAG(internal_run_death_test)) ||
-        ParseBoolFlag(arg, kListTestsFlag, >EST_FLAG(list_tests)) ||
-        ParseStringFlag(arg, kOutputFlag, >EST_FLAG(output)) ||
-        ParseBoolFlag(arg, kPrintTimeFlag, >EST_FLAG(print_time)) ||
-        ParseInt32Flag(arg, kRandomSeedFlag, >EST_FLAG(random_seed)) ||
-        ParseInt32Flag(arg, kRepeatFlag, >EST_FLAG(repeat)) ||
-        ParseBoolFlag(arg, kShuffleFlag, >EST_FLAG(shuffle)) ||
-        ParseInt32Flag(arg, kStackTraceDepthFlag,
-                       >EST_FLAG(stack_trace_depth)) ||
-        ParseStringFlag(arg, kStreamResultToFlag,
-                        >EST_FLAG(stream_result_to)) ||
-        ParseBoolFlag(arg, kThrowOnFailureFlag,
-                      >EST_FLAG(throw_on_failure))
-        ) {
-      // Yes.  Shift the remainder of the argv list left by one.  Note
-      // that argv has (*argc + 1) elements, the last one always being
-      // NULL.  The following loop moves the trailing NULL element as
-      // well.
-      for (int j = i; j != *argc; j++) {
-        argv[j] = argv[j + 1];
-      }
-
-      // Decrements the argument count.
-      (*argc)--;
-
-      // We also need to decrement the iterator as we just removed
-      // an element.
-      i--;
-    } else if (arg_string == "--help" || arg_string == "-h" ||
-               arg_string == "-?" || arg_string == "/?" ||
-               HasGoogleTestFlagPrefix(arg)) {
-      // Both help flag and unrecognized Google Test flags (excluding
-      // internal ones) trigger help display.
-      g_help_flag = true;
-    }
-  }
-
-  if (g_help_flag) {
-    // We print the help here instead of in RUN_ALL_TESTS(), as the
-    // latter may not be called at all if the user is using Google
-    // Test with another testing framework.
-    PrintColorEncoded(kColorEncodedHelpMessage);
-  }
-}
-
-// Parses the command line for Google Test flags, without initializing
-// other parts of Google Test.
-void ParseGoogleTestFlagsOnly(int* argc, char** argv) {
-  ParseGoogleTestFlagsOnlyImpl(argc, argv);
-}
-void ParseGoogleTestFlagsOnly(int* argc, wchar_t** argv) {
-  ParseGoogleTestFlagsOnlyImpl(argc, argv);
-}
-
-// The internal implementation of InitGoogleTest().
-//
-// The type parameter CharType can be instantiated to either char or
-// wchar_t.
-template 
-void InitGoogleTestImpl(int* argc, CharType** argv) {
-  g_init_gtest_count++;
-
-  // We don't want to run the initialization code twice.
-  if (g_init_gtest_count != 1) return;
-
-  if (*argc <= 0) return;
-
-  internal::g_executable_path = internal::StreamableToString(argv[0]);
-
-#if GTEST_HAS_DEATH_TEST
-
-  g_argvs.clear();
-  for (int i = 0; i != *argc; i++) {
-    g_argvs.push_back(StreamableToString(argv[i]));
-  }
-
-#endif  // GTEST_HAS_DEATH_TEST
-
-  ParseGoogleTestFlagsOnly(argc, argv);
-  GetUnitTestImpl()->PostFlagParsingInit();
-}
-
-}  // namespace internal
-
-// Initializes Google Test.  This must be called before calling
-// RUN_ALL_TESTS().  In particular, it parses a command line for the
-// flags that Google Test recognizes.  Whenever a Google Test flag is
-// seen, it is removed from argv, and *argc is decremented.
-//
-// No value is returned.  Instead, the Google Test flag variables are
-// updated.
-//
-// Calling the function for the second time has no user-visible effect.
-void InitGoogleTest(int* argc, char** argv) {
-  internal::InitGoogleTestImpl(argc, argv);
-}
-
-// This overloaded version can be used in Windows programs compiled in
-// UNICODE mode.
-void InitGoogleTest(int* argc, wchar_t** argv) {
-  internal::InitGoogleTestImpl(argc, argv);
-}
-
-}  // namespace testing
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan), vladl@google.com (Vlad Losev)
-//
-// This file implements death tests.
-
-
-#if GTEST_HAS_DEATH_TEST
-
-# if GTEST_OS_MAC
-#  include 
-# endif  // GTEST_OS_MAC
-
-# include 
-# include 
-# include 
-
-# if GTEST_OS_LINUX
-#  include 
-# endif  // GTEST_OS_LINUX
-
-# include 
-
-# if GTEST_OS_WINDOWS
-#  include 
-# else
-#  include 
-#  include 
-# endif  // GTEST_OS_WINDOWS
-
-# if GTEST_OS_QNX
-#  include 
-# endif  // GTEST_OS_QNX
-
-#endif  // GTEST_HAS_DEATH_TEST
-
-
-// Indicates that this translation unit is part of Google Test's
-// implementation.  It must come before gtest-internal-inl.h is
-// included, or there will be a compiler error.  This trick is to
-// prevent a user from accidentally including gtest-internal-inl.h in
-// his code.
-#define GTEST_IMPLEMENTATION_ 1
-#undef GTEST_IMPLEMENTATION_
-
-namespace testing {
-
-// Constants.
-
-// The default death test style.
-static const char kDefaultDeathTestStyle[] = "fast";
-
-GTEST_DEFINE_string_(
-    death_test_style,
-    internal::StringFromGTestEnv("death_test_style", kDefaultDeathTestStyle),
-    "Indicates how to run a death test in a forked child process: "
-    "\"threadsafe\" (child process re-executes the test binary "
-    "from the beginning, running only the specific death test) or "
-    "\"fast\" (child process runs the death test immediately "
-    "after forking).");
-
-GTEST_DEFINE_bool_(
-    death_test_use_fork,
-    internal::BoolFromGTestEnv("death_test_use_fork", false),
-    "Instructs to use fork()/_exit() instead of clone() in death tests. "
-    "Ignored and always uses fork() on POSIX systems where clone() is not "
-    "implemented. Useful when running under valgrind or similar tools if "
-    "those do not support clone(). Valgrind 3.3.1 will just fail if "
-    "it sees an unsupported combination of clone() flags. "
-    "It is not recommended to use this flag w/o valgrind though it will "
-    "work in 99% of the cases. Once valgrind is fixed, this flag will "
-    "most likely be removed.");
-
-namespace internal {
-GTEST_DEFINE_string_(
-    internal_run_death_test, "",
-    "Indicates the file, line number, temporal index of "
-    "the single death test to run, and a file descriptor to "
-    "which a success code may be sent, all separated by "
-    "the '|' characters.  This flag is specified if and only if the current "
-    "process is a sub-process launched for running a thread-safe "
-    "death test.  FOR INTERNAL USE ONLY.");
-}  // namespace internal
-
-#if GTEST_HAS_DEATH_TEST
-
-namespace internal {
-
-// Valid only for fast death tests. Indicates the code is running in the
-// child process of a fast style death test.
-static bool g_in_fast_death_test_child = false;
-
-// Returns a Boolean value indicating whether the caller is currently
-// executing in the context of the death test child process.  Tools such as
-// Valgrind heap checkers may need this to modify their behavior in death
-// tests.  IMPORTANT: This is an internal utility.  Using it may break the
-// implementation of death tests.  User code MUST NOT use it.
-bool InDeathTestChild() {
-# if GTEST_OS_WINDOWS
-
-  // On Windows, death tests are thread-safe regardless of the value of the
-  // death_test_style flag.
-  return !GTEST_FLAG(internal_run_death_test).empty();
-
-# else
-
-  if (GTEST_FLAG(death_test_style) == "threadsafe")
-    return !GTEST_FLAG(internal_run_death_test).empty();
-  else
-    return g_in_fast_death_test_child;
-#endif
-}
-
-}  // namespace internal
-
-// ExitedWithCode constructor.
-ExitedWithCode::ExitedWithCode(int exit_code) : exit_code_(exit_code) {
-}
-
-// ExitedWithCode function-call operator.
-bool ExitedWithCode::operator()(int exit_status) const {
-# if GTEST_OS_WINDOWS
-
-  return exit_status == exit_code_;
-
-# else
-
-  return WIFEXITED(exit_status) && WEXITSTATUS(exit_status) == exit_code_;
-
-# endif  // GTEST_OS_WINDOWS
-}
-
-# if !GTEST_OS_WINDOWS
-// KilledBySignal constructor.
-KilledBySignal::KilledBySignal(int signum) : signum_(signum) {
-}
-
-// KilledBySignal function-call operator.
-bool KilledBySignal::operator()(int exit_status) const {
-  return WIFSIGNALED(exit_status) && WTERMSIG(exit_status) == signum_;
-}
-# endif  // !GTEST_OS_WINDOWS
-
-namespace internal {
-
-// Utilities needed for death tests.
-
-// Generates a textual description of a given exit code, in the format
-// specified by wait(2).
-static std::string ExitSummary(int exit_code) {
-  Message m;
-
-# if GTEST_OS_WINDOWS
-
-  m << "Exited with exit status " << exit_code;
-
-# else
-
-  if (WIFEXITED(exit_code)) {
-    m << "Exited with exit status " << WEXITSTATUS(exit_code);
-  } else if (WIFSIGNALED(exit_code)) {
-    m << "Terminated by signal " << WTERMSIG(exit_code);
-  }
-#  ifdef WCOREDUMP
-  if (WCOREDUMP(exit_code)) {
-    m << " (core dumped)";
-  }
-#  endif
-# endif  // GTEST_OS_WINDOWS
-
-  return m.GetString();
-}
-
-// Returns true if exit_status describes a process that was terminated
-// by a signal, or exited normally with a nonzero exit code.
-bool ExitedUnsuccessfully(int exit_status) {
-  return !ExitedWithCode(0)(exit_status);
-}
-
-# if !GTEST_OS_WINDOWS
-// Generates a textual failure message when a death test finds more than
-// one thread running, or cannot determine the number of threads, prior
-// to executing the given statement.  It is the responsibility of the
-// caller not to pass a thread_count of 1.
-static std::string DeathTestThreadWarning(size_t thread_count) {
-  Message msg;
-  msg << "Death tests use fork(), which is unsafe particularly"
-      << " in a threaded context. For this test, " << GTEST_NAME_ << " ";
-  if (thread_count == 0)
-    msg << "couldn't detect the number of threads.";
-  else
-    msg << "detected " << thread_count << " threads.";
-  return msg.GetString();
-}
-# endif  // !GTEST_OS_WINDOWS
-
-// Flag characters for reporting a death test that did not die.
-static const char kDeathTestLived = 'L';
-static const char kDeathTestReturned = 'R';
-static const char kDeathTestThrew = 'T';
-static const char kDeathTestInternalError = 'I';
-
-// An enumeration describing all of the possible ways that a death test can
-// conclude.  DIED means that the process died while executing the test
-// code; LIVED means that process lived beyond the end of the test code;
-// RETURNED means that the test statement attempted to execute a return
-// statement, which is not allowed; THREW means that the test statement
-// returned control by throwing an exception.  IN_PROGRESS means the test
-// has not yet concluded.
-// TODO(vladl@google.com): Unify names and possibly values for
-// AbortReason, DeathTestOutcome, and flag characters above.
-enum DeathTestOutcome { IN_PROGRESS, DIED, LIVED, RETURNED, THREW };
-
-// Routine for aborting the program which is safe to call from an
-// exec-style death test child process, in which case the error
-// message is propagated back to the parent process.  Otherwise, the
-// message is simply printed to stderr.  In either case, the program
-// then exits with status 1.
-void DeathTestAbort(const std::string& message) {
-  // On a POSIX system, this function may be called from a threadsafe-style
-  // death test child process, which operates on a very small stack.  Use
-  // the heap for any additional non-minuscule memory requirements.
-  const InternalRunDeathTestFlag* const flag =
-      GetUnitTestImpl()->internal_run_death_test_flag();
-  if (flag != NULL) {
-    FILE* parent = posix::FDOpen(flag->write_fd(), "w");
-    fputc(kDeathTestInternalError, parent);
-    fprintf(parent, "%s", message.c_str());
-    fflush(parent);
-    _exit(1);
-  } else {
-    fprintf(stderr, "%s", message.c_str());
-    fflush(stderr);
-    posix::Abort();
-  }
-}
-
-// A replacement for CHECK that calls DeathTestAbort if the assertion
-// fails.
-# define GTEST_DEATH_TEST_CHECK_(expression) \
-  do { \
-    if (!::testing::internal::IsTrue(expression)) { \
-      DeathTestAbort( \
-          ::std::string("CHECK failed: File ") + __FILE__ +  ", line " \
-          + ::testing::internal::StreamableToString(__LINE__) + ": " \
-          + #expression); \
-    } \
-  } while (::testing::internal::AlwaysFalse())
-
-// This macro is similar to GTEST_DEATH_TEST_CHECK_, but it is meant for
-// evaluating any system call that fulfills two conditions: it must return
-// -1 on failure, and set errno to EINTR when it is interrupted and
-// should be tried again.  The macro expands to a loop that repeatedly
-// evaluates the expression as long as it evaluates to -1 and sets
-// errno to EINTR.  If the expression evaluates to -1 but errno is
-// something other than EINTR, DeathTestAbort is called.
-# define GTEST_DEATH_TEST_CHECK_SYSCALL_(expression) \
-  do { \
-    int gtest_retval; \
-    do { \
-      gtest_retval = (expression); \
-    } while (gtest_retval == -1 && errno == EINTR); \
-    if (gtest_retval == -1) { \
-      DeathTestAbort( \
-          ::std::string("CHECK failed: File ") + __FILE__ + ", line " \
-          + ::testing::internal::StreamableToString(__LINE__) + ": " \
-          + #expression + " != -1"); \
-    } \
-  } while (::testing::internal::AlwaysFalse())
-
-// Returns the message describing the last system error in errno.
-std::string GetLastErrnoDescription() {
-    return errno == 0 ? "" : posix::StrError(errno);
-}
-
-// This is called from a death test parent process to read a failure
-// message from the death test child process and log it with the FATAL
-// severity. On Windows, the message is read from a pipe handle. On other
-// platforms, it is read from a file descriptor.
-static void FailFromInternalError(int fd) {
-  Message error;
-  char buffer[256];
-  int num_read;
-
-  do {
-    while ((num_read = posix::Read(fd, buffer, 255)) > 0) {
-      buffer[num_read] = '\0';
-      error << buffer;
-    }
-  } while (num_read == -1 && errno == EINTR);
-
-  if (num_read == 0) {
-    GTEST_LOG_(FATAL) << error.GetString();
-  } else {
-    const int last_error = errno;
-    GTEST_LOG_(FATAL) << "Error while reading death test internal: "
-                      << GetLastErrnoDescription() << " [" << last_error << "]";
-  }
-}
-
-// Death test constructor.  Increments the running death test count
-// for the current test.
-DeathTest::DeathTest() {
-  TestInfo* const info = GetUnitTestImpl()->current_test_info();
-  if (info == NULL) {
-    DeathTestAbort("Cannot run a death test outside of a TEST or "
-                   "TEST_F construct");
-  }
-}
-
-// Creates and returns a death test by dispatching to the current
-// death test factory.
-bool DeathTest::Create(const char* statement, const RE* regex,
-                       const char* file, int line, DeathTest** test) {
-  return GetUnitTestImpl()->death_test_factory()->Create(
-      statement, regex, file, line, test);
-}
-
-const char* DeathTest::LastMessage() {
-  return last_death_test_message_.c_str();
-}
-
-void DeathTest::set_last_death_test_message(const std::string& message) {
-  last_death_test_message_ = message;
-}
-
-std::string DeathTest::last_death_test_message_;
-
-// Provides cross platform implementation for some death functionality.
-class DeathTestImpl : public DeathTest {
- protected:
-  DeathTestImpl(const char* a_statement, const RE* a_regex)
-      : statement_(a_statement),
-        regex_(a_regex),
-        spawned_(false),
-        status_(-1),
-        outcome_(IN_PROGRESS),
-        read_fd_(-1),
-        write_fd_(-1) {}
-
-  // read_fd_ is expected to be closed and cleared by a derived class.
-  ~DeathTestImpl() { GTEST_DEATH_TEST_CHECK_(read_fd_ == -1); }
-
-  void Abort(AbortReason reason);
-  virtual bool Passed(bool status_ok);
-
-  const char* statement() const { return statement_; }
-  const RE* regex() const { return regex_; }
-  bool spawned() const { return spawned_; }
-  void set_spawned(bool is_spawned) { spawned_ = is_spawned; }
-  int status() const { return status_; }
-  void set_status(int a_status) { status_ = a_status; }
-  DeathTestOutcome outcome() const { return outcome_; }
-  void set_outcome(DeathTestOutcome an_outcome) { outcome_ = an_outcome; }
-  int read_fd() const { return read_fd_; }
-  void set_read_fd(int fd) { read_fd_ = fd; }
-  int write_fd() const { return write_fd_; }
-  void set_write_fd(int fd) { write_fd_ = fd; }
-
-  // Called in the parent process only. Reads the result code of the death
-  // test child process via a pipe, interprets it to set the outcome_
-  // member, and closes read_fd_.  Outputs diagnostics and terminates in
-  // case of unexpected codes.
-  void ReadAndInterpretStatusByte();
-
- private:
-  // The textual content of the code this object is testing.  This class
-  // doesn't own this string and should not attempt to delete it.
-  const char* const statement_;
-  // The regular expression which test output must match.  DeathTestImpl
-  // doesn't own this object and should not attempt to delete it.
-  const RE* const regex_;
-  // True if the death test child process has been successfully spawned.
-  bool spawned_;
-  // The exit status of the child process.
-  int status_;
-  // How the death test concluded.
-  DeathTestOutcome outcome_;
-  // Descriptor to the read end of the pipe to the child process.  It is
-  // always -1 in the child process.  The child keeps its write end of the
-  // pipe in write_fd_.
-  int read_fd_;
-  // Descriptor to the child's write end of the pipe to the parent process.
-  // It is always -1 in the parent process.  The parent keeps its end of the
-  // pipe in read_fd_.
-  int write_fd_;
-};
-
-// Called in the parent process only. Reads the result code of the death
-// test child process via a pipe, interprets it to set the outcome_
-// member, and closes read_fd_.  Outputs diagnostics and terminates in
-// case of unexpected codes.
-void DeathTestImpl::ReadAndInterpretStatusByte() {
-  char flag;
-  int bytes_read;
-
-  // The read() here blocks until data is available (signifying the
-  // failure of the death test) or until the pipe is closed (signifying
-  // its success), so it's okay to call this in the parent before
-  // the child process has exited.
-  do {
-    bytes_read = posix::Read(read_fd(), &flag, 1);
-  } while (bytes_read == -1 && errno == EINTR);
-
-  if (bytes_read == 0) {
-    set_outcome(DIED);
-  } else if (bytes_read == 1) {
-    switch (flag) {
-      case kDeathTestReturned:
-        set_outcome(RETURNED);
-        break;
-      case kDeathTestThrew:
-        set_outcome(THREW);
-        break;
-      case kDeathTestLived:
-        set_outcome(LIVED);
-        break;
-      case kDeathTestInternalError:
-        FailFromInternalError(read_fd());  // Does not return.
-        break;
-      default:
-        GTEST_LOG_(FATAL) << "Death test child process reported "
-                          << "unexpected status byte ("
-                          << static_cast(flag) << ")";
-    }
-  } else {
-    GTEST_LOG_(FATAL) << "Read from death test child process failed: "
-                      << GetLastErrnoDescription();
-  }
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(posix::Close(read_fd()));
-  set_read_fd(-1);
-}
-
-// Signals that the death test code which should have exited, didn't.
-// Should be called only in a death test child process.
-// Writes a status byte to the child's status file descriptor, then
-// calls _exit(1).
-void DeathTestImpl::Abort(AbortReason reason) {
-  // The parent process considers the death test to be a failure if
-  // it finds any data in our pipe.  So, here we write a single flag byte
-  // to the pipe, then exit.
-  const char status_ch =
-      reason == TEST_DID_NOT_DIE ? kDeathTestLived :
-      reason == TEST_THREW_EXCEPTION ? kDeathTestThrew : kDeathTestReturned;
-
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(posix::Write(write_fd(), &status_ch, 1));
-  // We are leaking the descriptor here because on some platforms (i.e.,
-  // when built as Windows DLL), destructors of global objects will still
-  // run after calling _exit(). On such systems, write_fd_ will be
-  // indirectly closed from the destructor of UnitTestImpl, causing double
-  // close if it is also closed here. On debug configurations, double close
-  // may assert. As there are no in-process buffers to flush here, we are
-  // relying on the OS to close the descriptor after the process terminates
-  // when the destructors are not run.
-  _exit(1);  // Exits w/o any normal exit hooks (we were supposed to crash)
-}
-
-// Returns an indented copy of stderr output for a death test.
-// This makes distinguishing death test output lines from regular log lines
-// much easier.
-static ::std::string FormatDeathTestOutput(const ::std::string& output) {
-  ::std::string ret;
-  for (size_t at = 0; ; ) {
-    const size_t line_end = output.find('\n', at);
-    ret += "[  DEATH   ] ";
-    if (line_end == ::std::string::npos) {
-      ret += output.substr(at);
-      break;
-    }
-    ret += output.substr(at, line_end + 1 - at);
-    at = line_end + 1;
-  }
-  return ret;
-}
-
-// Assesses the success or failure of a death test, using both private
-// members which have previously been set, and one argument:
-//
-// Private data members:
-//   outcome:  An enumeration describing how the death test
-//             concluded: DIED, LIVED, THREW, or RETURNED.  The death test
-//             fails in the latter three cases.
-//   status:   The exit status of the child process. On *nix, it is in the
-//             in the format specified by wait(2). On Windows, this is the
-//             value supplied to the ExitProcess() API or a numeric code
-//             of the exception that terminated the program.
-//   regex:    A regular expression object to be applied to
-//             the test's captured standard error output; the death test
-//             fails if it does not match.
-//
-// Argument:
-//   status_ok: true if exit_status is acceptable in the context of
-//              this particular death test, which fails if it is false
-//
-// Returns true iff all of the above conditions are met.  Otherwise, the
-// first failing condition, in the order given above, is the one that is
-// reported. Also sets the last death test message string.
-bool DeathTestImpl::Passed(bool status_ok) {
-  if (!spawned())
-    return false;
-
-  const std::string error_message = GetCapturedStderr();
-
-  bool success = false;
-  Message buffer;
-
-  buffer << "Death test: " << statement() << "\n";
-  switch (outcome()) {
-    case LIVED:
-      buffer << "    Result: failed to die.\n"
-             << " Error msg:\n" << FormatDeathTestOutput(error_message);
-      break;
-    case THREW:
-      buffer << "    Result: threw an exception.\n"
-             << " Error msg:\n" << FormatDeathTestOutput(error_message);
-      break;
-    case RETURNED:
-      buffer << "    Result: illegal return in test statement.\n"
-             << " Error msg:\n" << FormatDeathTestOutput(error_message);
-      break;
-    case DIED:
-      if (status_ok) {
-        const bool matched = RE::PartialMatch(error_message.c_str(), *regex());
-        if (matched) {
-          success = true;
-        } else {
-          buffer << "    Result: died but not with expected error.\n"
-                 << "  Expected: " << regex()->pattern() << "\n"
-                 << "Actual msg:\n" << FormatDeathTestOutput(error_message);
-        }
-      } else {
-        buffer << "    Result: died but not with expected exit code:\n"
-               << "            " << ExitSummary(status()) << "\n"
-               << "Actual msg:\n" << FormatDeathTestOutput(error_message);
-      }
-      break;
-    case IN_PROGRESS:
-    default:
-      GTEST_LOG_(FATAL)
-          << "DeathTest::Passed somehow called before conclusion of test";
-  }
-
-  DeathTest::set_last_death_test_message(buffer.GetString());
-  return success;
-}
-
-# if GTEST_OS_WINDOWS
-// WindowsDeathTest implements death tests on Windows. Due to the
-// specifics of starting new processes on Windows, death tests there are
-// always threadsafe, and Google Test considers the
-// --gtest_death_test_style=fast setting to be equivalent to
-// --gtest_death_test_style=threadsafe there.
-//
-// A few implementation notes:  Like the Linux version, the Windows
-// implementation uses pipes for child-to-parent communication. But due to
-// the specifics of pipes on Windows, some extra steps are required:
-//
-// 1. The parent creates a communication pipe and stores handles to both
-//    ends of it.
-// 2. The parent starts the child and provides it with the information
-//    necessary to acquire the handle to the write end of the pipe.
-// 3. The child acquires the write end of the pipe and signals the parent
-//    using a Windows event.
-// 4. Now the parent can release the write end of the pipe on its side. If
-//    this is done before step 3, the object's reference count goes down to
-//    0 and it is destroyed, preventing the child from acquiring it. The
-//    parent now has to release it, or read operations on the read end of
-//    the pipe will not return when the child terminates.
-// 5. The parent reads child's output through the pipe (outcome code and
-//    any possible error messages) from the pipe, and its stderr and then
-//    determines whether to fail the test.
-//
-// Note: to distinguish Win32 API calls from the local method and function
-// calls, the former are explicitly resolved in the global namespace.
-//
-class WindowsDeathTest : public DeathTestImpl {
- public:
-  WindowsDeathTest(const char* a_statement,
-                   const RE* a_regex,
-                   const char* file,
-                   int line)
-      : DeathTestImpl(a_statement, a_regex), file_(file), line_(line) {}
-
-  // All of these virtual functions are inherited from DeathTest.
-  virtual int Wait();
-  virtual TestRole AssumeRole();
-
- private:
-  // The name of the file in which the death test is located.
-  const char* const file_;
-  // The line number on which the death test is located.
-  const int line_;
-  // Handle to the write end of the pipe to the child process.
-  AutoHandle write_handle_;
-  // Child process handle.
-  AutoHandle child_handle_;
-  // Event the child process uses to signal the parent that it has
-  // acquired the handle to the write end of the pipe. After seeing this
-  // event the parent can release its own handles to make sure its
-  // ReadFile() calls return when the child terminates.
-  AutoHandle event_handle_;
-};
-
-// Waits for the child in a death test to exit, returning its exit
-// status, or 0 if no child process exists.  As a side effect, sets the
-// outcome data member.
-int WindowsDeathTest::Wait() {
-  if (!spawned())
-    return 0;
-
-  // Wait until the child either signals that it has acquired the write end
-  // of the pipe or it dies.
-  const HANDLE wait_handles[2] = { child_handle_.Get(), event_handle_.Get() };
-  switch (::WaitForMultipleObjects(2,
-                                   wait_handles,
-                                   FALSE,  // Waits for any of the handles.
-                                   INFINITE)) {
-    case WAIT_OBJECT_0:
-    case WAIT_OBJECT_0 + 1:
-      break;
-    default:
-      GTEST_DEATH_TEST_CHECK_(false);  // Should not get here.
-  }
-
-  // The child has acquired the write end of the pipe or exited.
-  // We release the handle on our side and continue.
-  write_handle_.Reset();
-  event_handle_.Reset();
-
-  ReadAndInterpretStatusByte();
-
-  // Waits for the child process to exit if it haven't already. This
-  // returns immediately if the child has already exited, regardless of
-  // whether previous calls to WaitForMultipleObjects synchronized on this
-  // handle or not.
-  GTEST_DEATH_TEST_CHECK_(
-      WAIT_OBJECT_0 == ::WaitForSingleObject(child_handle_.Get(),
-                                             INFINITE));
-  DWORD status_code;
-  GTEST_DEATH_TEST_CHECK_(
-      ::GetExitCodeProcess(child_handle_.Get(), &status_code) != FALSE);
-  child_handle_.Reset();
-  set_status(static_cast(status_code));
-  return status();
-}
-
-// The AssumeRole process for a Windows death test.  It creates a child
-// process with the same executable as the current process to run the
-// death test.  The child process is given the --gtest_filter and
-// --gtest_internal_run_death_test flags such that it knows to run the
-// current death test only.
-DeathTest::TestRole WindowsDeathTest::AssumeRole() {
-  const UnitTestImpl* const impl = GetUnitTestImpl();
-  const InternalRunDeathTestFlag* const flag =
-      impl->internal_run_death_test_flag();
-  const TestInfo* const info = impl->current_test_info();
-  const int death_test_index = info->result()->death_test_count();
-
-  if (flag != NULL) {
-    // ParseInternalRunDeathTestFlag() has performed all the necessary
-    // processing.
-    set_write_fd(flag->write_fd());
-    return EXECUTE_TEST;
-  }
-
-  // WindowsDeathTest uses an anonymous pipe to communicate results of
-  // a death test.
-  SECURITY_ATTRIBUTES handles_are_inheritable = {
-    sizeof(SECURITY_ATTRIBUTES), NULL, TRUE };
-  HANDLE read_handle, write_handle;
-  GTEST_DEATH_TEST_CHECK_(
-      ::CreatePipe(&read_handle, &write_handle, &handles_are_inheritable,
-                   0)  // Default buffer size.
-      != FALSE);
-  set_read_fd(::_open_osfhandle(reinterpret_cast(read_handle),
-                                O_RDONLY));
-  write_handle_.Reset(write_handle);
-  event_handle_.Reset(::CreateEvent(
-      &handles_are_inheritable,
-      TRUE,    // The event will automatically reset to non-signaled state.
-      FALSE,   // The initial state is non-signalled.
-      NULL));  // The even is unnamed.
-  GTEST_DEATH_TEST_CHECK_(event_handle_.Get() != NULL);
-  const std::string filter_flag =
-      std::string("--") + GTEST_FLAG_PREFIX_ + kFilterFlag + "=" +
-      info->test_case_name() + "." + info->name();
-  const std::string internal_flag =
-      std::string("--") + GTEST_FLAG_PREFIX_ + kInternalRunDeathTestFlag +
-      "=" + file_ + "|" + StreamableToString(line_) + "|" +
-      StreamableToString(death_test_index) + "|" +
-      StreamableToString(static_cast(::GetCurrentProcessId())) +
-      // size_t has the same width as pointers on both 32-bit and 64-bit
-      // Windows platforms.
-      // See http://msdn.microsoft.com/en-us/library/tcxf1dw6.aspx.
-      "|" + StreamableToString(reinterpret_cast(write_handle)) +
-      "|" + StreamableToString(reinterpret_cast(event_handle_.Get()));
-
-  char executable_path[_MAX_PATH + 1];  // NOLINT
-  GTEST_DEATH_TEST_CHECK_(
-      _MAX_PATH + 1 != ::GetModuleFileNameA(NULL,
-                                            executable_path,
-                                            _MAX_PATH));
-
-  std::string command_line =
-      std::string(::GetCommandLineA()) + " " + filter_flag + " \"" +
-      internal_flag + "\"";
-
-  DeathTest::set_last_death_test_message("");
-
-  CaptureStderr();
-  // Flush the log buffers since the log streams are shared with the child.
-  FlushInfoLog();
-
-  // The child process will share the standard handles with the parent.
-  STARTUPINFOA startup_info;
-  memset(&startup_info, 0, sizeof(STARTUPINFO));
-  startup_info.dwFlags = STARTF_USESTDHANDLES;
-  startup_info.hStdInput = ::GetStdHandle(STD_INPUT_HANDLE);
-  startup_info.hStdOutput = ::GetStdHandle(STD_OUTPUT_HANDLE);
-  startup_info.hStdError = ::GetStdHandle(STD_ERROR_HANDLE);
-
-  PROCESS_INFORMATION process_info;
-  GTEST_DEATH_TEST_CHECK_(::CreateProcessA(
-      executable_path,
-      const_cast(command_line.c_str()),
-      NULL,   // Retuned process handle is not inheritable.
-      NULL,   // Retuned thread handle is not inheritable.
-      TRUE,   // Child inherits all inheritable handles (for write_handle_).
-      0x0,    // Default creation flags.
-      NULL,   // Inherit the parent's environment.
-      UnitTest::GetInstance()->original_working_dir(),
-      &startup_info,
-      &process_info) != FALSE);
-  child_handle_.Reset(process_info.hProcess);
-  ::CloseHandle(process_info.hThread);
-  set_spawned(true);
-  return OVERSEE_TEST;
-}
-# else  // We are not on Windows.
-
-// ForkingDeathTest provides implementations for most of the abstract
-// methods of the DeathTest interface.  Only the AssumeRole method is
-// left undefined.
-class ForkingDeathTest : public DeathTestImpl {
- public:
-  ForkingDeathTest(const char* statement, const RE* regex);
-
-  // All of these virtual functions are inherited from DeathTest.
-  virtual int Wait();
-
- protected:
-  void set_child_pid(pid_t child_pid) { child_pid_ = child_pid; }
-
- private:
-  // PID of child process during death test; 0 in the child process itself.
-  pid_t child_pid_;
-};
-
-// Constructs a ForkingDeathTest.
-ForkingDeathTest::ForkingDeathTest(const char* a_statement, const RE* a_regex)
-    : DeathTestImpl(a_statement, a_regex),
-      child_pid_(-1) {}
-
-// Waits for the child in a death test to exit, returning its exit
-// status, or 0 if no child process exists.  As a side effect, sets the
-// outcome data member.
-int ForkingDeathTest::Wait() {
-  if (!spawned())
-    return 0;
-
-  ReadAndInterpretStatusByte();
-
-  int status_value;
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(waitpid(child_pid_, &status_value, 0));
-  set_status(status_value);
-  return status_value;
-}
-
-// A concrete death test class that forks, then immediately runs the test
-// in the child process.
-class NoExecDeathTest : public ForkingDeathTest {
- public:
-  NoExecDeathTest(const char* a_statement, const RE* a_regex) :
-      ForkingDeathTest(a_statement, a_regex) { }
-  virtual TestRole AssumeRole();
-};
-
-// The AssumeRole process for a fork-and-run death test.  It implements a
-// straightforward fork, with a simple pipe to transmit the status byte.
-DeathTest::TestRole NoExecDeathTest::AssumeRole() {
-  const size_t thread_count = GetThreadCount();
-  if (thread_count != 1) {
-    GTEST_LOG_(WARNING) << DeathTestThreadWarning(thread_count);
-  }
-
-  int pipe_fd[2];
-  GTEST_DEATH_TEST_CHECK_(pipe(pipe_fd) != -1);
-
-  DeathTest::set_last_death_test_message("");
-  CaptureStderr();
-  // When we fork the process below, the log file buffers are copied, but the
-  // file descriptors are shared.  We flush all log files here so that closing
-  // the file descriptors in the child process doesn't throw off the
-  // synchronization between descriptors and buffers in the parent process.
-  // This is as close to the fork as possible to avoid a race condition in case
-  // there are multiple threads running before the death test, and another
-  // thread writes to the log file.
-  FlushInfoLog();
-
-  const pid_t child_pid = fork();
-  GTEST_DEATH_TEST_CHECK_(child_pid != -1);
-  set_child_pid(child_pid);
-  if (child_pid == 0) {
-    GTEST_DEATH_TEST_CHECK_SYSCALL_(close(pipe_fd[0]));
-    set_write_fd(pipe_fd[1]);
-    // Redirects all logging to stderr in the child process to prevent
-    // concurrent writes to the log files.  We capture stderr in the parent
-    // process and append the child process' output to a log.
-    LogToStderr();
-    // Event forwarding to the listeners of event listener API mush be shut
-    // down in death test subprocesses.
-    GetUnitTestImpl()->listeners()->SuppressEventForwarding();
-    g_in_fast_death_test_child = true;
-    return EXECUTE_TEST;
-  } else {
-    GTEST_DEATH_TEST_CHECK_SYSCALL_(close(pipe_fd[1]));
-    set_read_fd(pipe_fd[0]);
-    set_spawned(true);
-    return OVERSEE_TEST;
-  }
-}
-
-// A concrete death test class that forks and re-executes the main
-// program from the beginning, with command-line flags set that cause
-// only this specific death test to be run.
-class ExecDeathTest : public ForkingDeathTest {
- public:
-  ExecDeathTest(const char* a_statement, const RE* a_regex,
-                const char* file, int line) :
-      ForkingDeathTest(a_statement, a_regex), file_(file), line_(line) { }
-  virtual TestRole AssumeRole();
- private:
-  static ::std::vector
-  GetArgvsForDeathTestChildProcess() {
-    ::std::vector args = GetInjectableArgvs();
-    return args;
-  }
-  // The name of the file in which the death test is located.
-  const char* const file_;
-  // The line number on which the death test is located.
-  const int line_;
-};
-
-// Utility class for accumulating command-line arguments.
-class Arguments {
- public:
-  Arguments() {
-    args_.push_back(NULL);
-  }
-
-  ~Arguments() {
-    for (std::vector::iterator i = args_.begin(); i != args_.end();
-         ++i) {
-      free(*i);
-    }
-  }
-  void AddArgument(const char* argument) {
-    args_.insert(args_.end() - 1, posix::StrDup(argument));
-  }
-
-  template 
-  void AddArguments(const ::std::vector& arguments) {
-    for (typename ::std::vector::const_iterator i = arguments.begin();
-         i != arguments.end();
-         ++i) {
-      args_.insert(args_.end() - 1, posix::StrDup(i->c_str()));
-    }
-  }
-  char* const* Argv() {
-    return &args_[0];
-  }
-
- private:
-  std::vector args_;
-};
-
-// A struct that encompasses the arguments to the child process of a
-// threadsafe-style death test process.
-struct ExecDeathTestArgs {
-  char* const* argv;  // Command-line arguments for the child's call to exec
-  int close_fd;       // File descriptor to close; the read end of a pipe
-};
-
-#  if GTEST_OS_MAC
-inline char** GetEnviron() {
-  // When Google Test is built as a framework on MacOS X, the environ variable
-  // is unavailable. Apple's documentation (man environ) recommends using
-  // _NSGetEnviron() instead.
-  return *_NSGetEnviron();
-}
-#  else
-// Some POSIX platforms expect you to declare environ. extern "C" makes
-// it reside in the global namespace.
-extern "C" char** environ;
-inline char** GetEnviron() { return environ; }
-#  endif  // GTEST_OS_MAC
-
-#  if !GTEST_OS_QNX
-// The main function for a threadsafe-style death test child process.
-// This function is called in a clone()-ed process and thus must avoid
-// any potentially unsafe operations like malloc or libc functions.
-static int ExecDeathTestChildMain(void* child_arg) {
-  ExecDeathTestArgs* const args = static_cast(child_arg);
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(close(args->close_fd));
-
-  // We need to execute the test program in the same environment where
-  // it was originally invoked.  Therefore we change to the original
-  // working directory first.
-  const char* const original_dir =
-      UnitTest::GetInstance()->original_working_dir();
-  // We can safely call chdir() as it's a direct system call.
-  if (chdir(original_dir) != 0) {
-    DeathTestAbort(std::string("chdir(\"") + original_dir + "\") failed: " +
-                   GetLastErrnoDescription());
-    return EXIT_FAILURE;
-  }
-
-  // We can safely call execve() as it's a direct system call.  We
-  // cannot use execvp() as it's a libc function and thus potentially
-  // unsafe.  Since execve() doesn't search the PATH, the user must
-  // invoke the test program via a valid path that contains at least
-  // one path separator.
-  execve(args->argv[0], args->argv, GetEnviron());
-  DeathTestAbort(std::string("execve(") + args->argv[0] + ", ...) in " +
-                 original_dir + " failed: " +
-                 GetLastErrnoDescription());
-  return EXIT_FAILURE;
-}
-#  endif  // !GTEST_OS_QNX
-
-// Two utility routines that together determine the direction the stack
-// grows.
-// This could be accomplished more elegantly by a single recursive
-// function, but we want to guard against the unlikely possibility of
-// a smart compiler optimizing the recursion away.
-//
-// GTEST_NO_INLINE_ is required to prevent GCC 4.6 from inlining
-// StackLowerThanAddress into StackGrowsDown, which then doesn't give
-// correct answer.
-void StackLowerThanAddress(const void* ptr, bool* result) GTEST_NO_INLINE_;
-void StackLowerThanAddress(const void* ptr, bool* result) {
-  int dummy;
-  *result = (&dummy < ptr);
-}
-
-bool StackGrowsDown() {
-  int dummy;
-  bool result;
-  StackLowerThanAddress(&dummy, &result);
-  return result;
-}
-
-// Spawns a child process with the same executable as the current process in
-// a thread-safe manner and instructs it to run the death test.  The
-// implementation uses fork(2) + exec.  On systems where clone(2) is
-// available, it is used instead, being slightly more thread-safe.  On QNX,
-// fork supports only single-threaded environments, so this function uses
-// spawn(2) there instead.  The function dies with an error message if
-// anything goes wrong.
-static pid_t ExecDeathTestSpawnChild(char* const* argv, int close_fd) {
-  ExecDeathTestArgs args = { argv, close_fd };
-  pid_t child_pid = -1;
-
-#  if GTEST_OS_QNX
-  // Obtains the current directory and sets it to be closed in the child
-  // process.
-  const int cwd_fd = open(".", O_RDONLY);
-  GTEST_DEATH_TEST_CHECK_(cwd_fd != -1);
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(fcntl(cwd_fd, F_SETFD, FD_CLOEXEC));
-  // We need to execute the test program in the same environment where
-  // it was originally invoked.  Therefore we change to the original
-  // working directory first.
-  const char* const original_dir =
-      UnitTest::GetInstance()->original_working_dir();
-  // We can safely call chdir() as it's a direct system call.
-  if (chdir(original_dir) != 0) {
-    DeathTestAbort(std::string("chdir(\"") + original_dir + "\") failed: " +
-                   GetLastErrnoDescription());
-    return EXIT_FAILURE;
-  }
-
-  int fd_flags;
-  // Set close_fd to be closed after spawn.
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(fd_flags = fcntl(close_fd, F_GETFD));
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(fcntl(close_fd, F_SETFD,
-                                        fd_flags | FD_CLOEXEC));
-  struct inheritance inherit = {0};
-  // spawn is a system call.
-  child_pid = spawn(args.argv[0], 0, NULL, &inherit, args.argv, GetEnviron());
-  // Restores the current working directory.
-  GTEST_DEATH_TEST_CHECK_(fchdir(cwd_fd) != -1);
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(close(cwd_fd));
-
-#  else   // GTEST_OS_QNX
-#   if GTEST_OS_LINUX
-  // When a SIGPROF signal is received while fork() or clone() are executing,
-  // the process may hang. To avoid this, we ignore SIGPROF here and re-enable
-  // it after the call to fork()/clone() is complete.
-  struct sigaction saved_sigprof_action;
-  struct sigaction ignore_sigprof_action;
-  memset(&ignore_sigprof_action, 0, sizeof(ignore_sigprof_action));
-  sigemptyset(&ignore_sigprof_action.sa_mask);
-  ignore_sigprof_action.sa_handler = SIG_IGN;
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(sigaction(
-      SIGPROF, &ignore_sigprof_action, &saved_sigprof_action));
-#   endif  // GTEST_OS_LINUX
-
-#   if GTEST_HAS_CLONE
-  const bool use_fork = GTEST_FLAG(death_test_use_fork);
-
-  if (!use_fork) {
-    static const bool stack_grows_down = StackGrowsDown();
-    const size_t stack_size = getpagesize();
-    // MMAP_ANONYMOUS is not defined on Mac, so we use MAP_ANON instead.
-    void* const stack = mmap(NULL, stack_size, PROT_READ | PROT_WRITE,
-                             MAP_ANON | MAP_PRIVATE, -1, 0);
-    GTEST_DEATH_TEST_CHECK_(stack != MAP_FAILED);
-
-    // Maximum stack alignment in bytes:  For a downward-growing stack, this
-    // amount is subtracted from size of the stack space to get an address
-    // that is within the stack space and is aligned on all systems we care
-    // about.  As far as I know there is no ABI with stack alignment greater
-    // than 64.  We assume stack and stack_size already have alignment of
-    // kMaxStackAlignment.
-    const size_t kMaxStackAlignment = 64;
-    void* const stack_top =
-        static_cast(stack) +
-            (stack_grows_down ? stack_size - kMaxStackAlignment : 0);
-    GTEST_DEATH_TEST_CHECK_(stack_size > kMaxStackAlignment &&
-        reinterpret_cast(stack_top) % kMaxStackAlignment == 0);
-
-    child_pid = clone(&ExecDeathTestChildMain, stack_top, SIGCHLD, &args);
-
-    GTEST_DEATH_TEST_CHECK_(munmap(stack, stack_size) != -1);
-  }
-#   else
-  const bool use_fork = true;
-#   endif  // GTEST_HAS_CLONE
-
-  if (use_fork && (child_pid = fork()) == 0) {
-      ExecDeathTestChildMain(&args);
-      _exit(0);
-  }
-#  endif  // GTEST_OS_QNX
-#  if GTEST_OS_LINUX
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(
-      sigaction(SIGPROF, &saved_sigprof_action, NULL));
-#  endif  // GTEST_OS_LINUX
-
-  GTEST_DEATH_TEST_CHECK_(child_pid != -1);
-  return child_pid;
-}
-
-// The AssumeRole process for a fork-and-exec death test.  It re-executes the
-// main program from the beginning, setting the --gtest_filter
-// and --gtest_internal_run_death_test flags to cause only the current
-// death test to be re-run.
-DeathTest::TestRole ExecDeathTest::AssumeRole() {
-  const UnitTestImpl* const impl = GetUnitTestImpl();
-  const InternalRunDeathTestFlag* const flag =
-      impl->internal_run_death_test_flag();
-  const TestInfo* const info = impl->current_test_info();
-  const int death_test_index = info->result()->death_test_count();
-
-  if (flag != NULL) {
-    set_write_fd(flag->write_fd());
-    return EXECUTE_TEST;
-  }
-
-  int pipe_fd[2];
-  GTEST_DEATH_TEST_CHECK_(pipe(pipe_fd) != -1);
-  // Clear the close-on-exec flag on the write end of the pipe, lest
-  // it be closed when the child process does an exec:
-  GTEST_DEATH_TEST_CHECK_(fcntl(pipe_fd[1], F_SETFD, 0) != -1);
-
-  const std::string filter_flag =
-      std::string("--") + GTEST_FLAG_PREFIX_ + kFilterFlag + "="
-      + info->test_case_name() + "." + info->name();
-  const std::string internal_flag =
-      std::string("--") + GTEST_FLAG_PREFIX_ + kInternalRunDeathTestFlag + "="
-      + file_ + "|" + StreamableToString(line_) + "|"
-      + StreamableToString(death_test_index) + "|"
-      + StreamableToString(pipe_fd[1]);
-  Arguments args;
-  args.AddArguments(GetArgvsForDeathTestChildProcess());
-  args.AddArgument(filter_flag.c_str());
-  args.AddArgument(internal_flag.c_str());
-
-  DeathTest::set_last_death_test_message("");
-
-  CaptureStderr();
-  // See the comment in NoExecDeathTest::AssumeRole for why the next line
-  // is necessary.
-  FlushInfoLog();
-
-  const pid_t child_pid = ExecDeathTestSpawnChild(args.Argv(), pipe_fd[0]);
-  GTEST_DEATH_TEST_CHECK_SYSCALL_(close(pipe_fd[1]));
-  set_child_pid(child_pid);
-  set_read_fd(pipe_fd[0]);
-  set_spawned(true);
-  return OVERSEE_TEST;
-}
-
-# endif  // !GTEST_OS_WINDOWS
-
-// Creates a concrete DeathTest-derived class that depends on the
-// --gtest_death_test_style flag, and sets the pointer pointed to
-// by the "test" argument to its address.  If the test should be
-// skipped, sets that pointer to NULL.  Returns true, unless the
-// flag is set to an invalid value.
-bool DefaultDeathTestFactory::Create(const char* statement, const RE* regex,
-                                     const char* file, int line,
-                                     DeathTest** test) {
-  UnitTestImpl* const impl = GetUnitTestImpl();
-  const InternalRunDeathTestFlag* const flag =
-      impl->internal_run_death_test_flag();
-  const int death_test_index = impl->current_test_info()
-      ->increment_death_test_count();
-
-  if (flag != NULL) {
-    if (death_test_index > flag->index()) {
-      DeathTest::set_last_death_test_message(
-          "Death test count (" + StreamableToString(death_test_index)
-          + ") somehow exceeded expected maximum ("
-          + StreamableToString(flag->index()) + ")");
-      return false;
-    }
-
-    if (!(flag->file() == file && flag->line() == line &&
-          flag->index() == death_test_index)) {
-      *test = NULL;
-      return true;
-    }
-  }
-
-# if GTEST_OS_WINDOWS
-
-  if (GTEST_FLAG(death_test_style) == "threadsafe" ||
-      GTEST_FLAG(death_test_style) == "fast") {
-    *test = new WindowsDeathTest(statement, regex, file, line);
-  }
-
-# else
-
-  if (GTEST_FLAG(death_test_style) == "threadsafe") {
-    *test = new ExecDeathTest(statement, regex, file, line);
-  } else if (GTEST_FLAG(death_test_style) == "fast") {
-    *test = new NoExecDeathTest(statement, regex);
-  }
-
-# endif  // GTEST_OS_WINDOWS
-
-  else {  // NOLINT - this is more readable than unbalanced brackets inside #if.
-    DeathTest::set_last_death_test_message(
-        "Unknown death test style \"" + GTEST_FLAG(death_test_style)
-        + "\" encountered");
-    return false;
-  }
-
-  return true;
-}
-
-// Splits a given string on a given delimiter, populating a given
-// vector with the fields.  GTEST_HAS_DEATH_TEST implies that we have
-// ::std::string, so we can use it here.
-static void SplitString(const ::std::string& str, char delimiter,
-                        ::std::vector< ::std::string>* dest) {
-  ::std::vector< ::std::string> parsed;
-  ::std::string::size_type pos = 0;
-  while (::testing::internal::AlwaysTrue()) {
-    const ::std::string::size_type colon = str.find(delimiter, pos);
-    if (colon == ::std::string::npos) {
-      parsed.push_back(str.substr(pos));
-      break;
-    } else {
-      parsed.push_back(str.substr(pos, colon - pos));
-      pos = colon + 1;
-    }
-  }
-  dest->swap(parsed);
-}
-
-# if GTEST_OS_WINDOWS
-// Recreates the pipe and event handles from the provided parameters,
-// signals the event, and returns a file descriptor wrapped around the pipe
-// handle. This function is called in the child process only.
-int GetStatusFileDescriptor(unsigned int parent_process_id,
-                            size_t write_handle_as_size_t,
-                            size_t event_handle_as_size_t) {
-  AutoHandle parent_process_handle(::OpenProcess(PROCESS_DUP_HANDLE,
-                                                   FALSE,  // Non-inheritable.
-                                                   parent_process_id));
-  if (parent_process_handle.Get() == INVALID_HANDLE_VALUE) {
-    DeathTestAbort("Unable to open parent process " +
-                   StreamableToString(parent_process_id));
-  }
-
-  // TODO(vladl@google.com): Replace the following check with a
-  // compile-time assertion when available.
-  GTEST_CHECK_(sizeof(HANDLE) <= sizeof(size_t));
-
-  const HANDLE write_handle =
-      reinterpret_cast(write_handle_as_size_t);
-  HANDLE dup_write_handle;
-
-  // The newly initialized handle is accessible only in in the parent
-  // process. To obtain one accessible within the child, we need to use
-  // DuplicateHandle.
-  if (!::DuplicateHandle(parent_process_handle.Get(), write_handle,
-                         ::GetCurrentProcess(), &dup_write_handle,
-                         0x0,    // Requested privileges ignored since
-                                 // DUPLICATE_SAME_ACCESS is used.
-                         FALSE,  // Request non-inheritable handler.
-                         DUPLICATE_SAME_ACCESS)) {
-    DeathTestAbort("Unable to duplicate the pipe handle " +
-                   StreamableToString(write_handle_as_size_t) +
-                   " from the parent process " +
-                   StreamableToString(parent_process_id));
-  }
-
-  const HANDLE event_handle = reinterpret_cast(event_handle_as_size_t);
-  HANDLE dup_event_handle;
-
-  if (!::DuplicateHandle(parent_process_handle.Get(), event_handle,
-                         ::GetCurrentProcess(), &dup_event_handle,
-                         0x0,
-                         FALSE,
-                         DUPLICATE_SAME_ACCESS)) {
-    DeathTestAbort("Unable to duplicate the event handle " +
-                   StreamableToString(event_handle_as_size_t) +
-                   " from the parent process " +
-                   StreamableToString(parent_process_id));
-  }
-
-  const int write_fd =
-      ::_open_osfhandle(reinterpret_cast(dup_write_handle), O_APPEND);
-  if (write_fd == -1) {
-    DeathTestAbort("Unable to convert pipe handle " +
-                   StreamableToString(write_handle_as_size_t) +
-                   " to a file descriptor");
-  }
-
-  // Signals the parent that the write end of the pipe has been acquired
-  // so the parent can release its own write end.
-  ::SetEvent(dup_event_handle);
-
-  return write_fd;
-}
-# endif  // GTEST_OS_WINDOWS
-
-// Returns a newly created InternalRunDeathTestFlag object with fields
-// initialized from the GTEST_FLAG(internal_run_death_test) flag if
-// the flag is specified; otherwise returns NULL.
-InternalRunDeathTestFlag* ParseInternalRunDeathTestFlag() {
-  if (GTEST_FLAG(internal_run_death_test) == "") return NULL;
-
-  // GTEST_HAS_DEATH_TEST implies that we have ::std::string, so we
-  // can use it here.
-  int line = -1;
-  int index = -1;
-  ::std::vector< ::std::string> fields;
-  SplitString(GTEST_FLAG(internal_run_death_test).c_str(), '|', &fields);
-  int write_fd = -1;
-
-# if GTEST_OS_WINDOWS
-
-  unsigned int parent_process_id = 0;
-  size_t write_handle_as_size_t = 0;
-  size_t event_handle_as_size_t = 0;
-
-  if (fields.size() != 6
-      || !ParseNaturalNumber(fields[1], &line)
-      || !ParseNaturalNumber(fields[2], &index)
-      || !ParseNaturalNumber(fields[3], &parent_process_id)
-      || !ParseNaturalNumber(fields[4], &write_handle_as_size_t)
-      || !ParseNaturalNumber(fields[5], &event_handle_as_size_t)) {
-    DeathTestAbort("Bad --gtest_internal_run_death_test flag: " +
-                   GTEST_FLAG(internal_run_death_test));
-  }
-  write_fd = GetStatusFileDescriptor(parent_process_id,
-                                     write_handle_as_size_t,
-                                     event_handle_as_size_t);
-# else
-
-  if (fields.size() != 4
-      || !ParseNaturalNumber(fields[1], &line)
-      || !ParseNaturalNumber(fields[2], &index)
-      || !ParseNaturalNumber(fields[3], &write_fd)) {
-    DeathTestAbort("Bad --gtest_internal_run_death_test flag: "
-        + GTEST_FLAG(internal_run_death_test));
-  }
-
-# endif  // GTEST_OS_WINDOWS
-
-  return new InternalRunDeathTestFlag(fields[0], line, index, write_fd);
-}
-
-}  // namespace internal
-
-#endif  // GTEST_HAS_DEATH_TEST
-
-}  // namespace testing
-// Copyright 2008, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Authors: keith.ray@gmail.com (Keith Ray)
-
-
-#include 
-
-#if GTEST_OS_WINDOWS_MOBILE
-# include 
-#elif GTEST_OS_WINDOWS
-# include 
-# include 
-#elif GTEST_OS_SYMBIAN
-// Symbian OpenC has PATH_MAX in sys/syslimits.h
-# include 
-#else
-# include 
-# include   // Some Linux distributions define PATH_MAX here.
-#endif  // GTEST_OS_WINDOWS_MOBILE
-
-#if GTEST_OS_WINDOWS
-# define GTEST_PATH_MAX_ _MAX_PATH
-#elif defined(PATH_MAX)
-# define GTEST_PATH_MAX_ PATH_MAX
-#elif defined(_XOPEN_PATH_MAX)
-# define GTEST_PATH_MAX_ _XOPEN_PATH_MAX
-#else
-# define GTEST_PATH_MAX_ _POSIX_PATH_MAX
-#endif  // GTEST_OS_WINDOWS
-
-
-namespace testing {
-namespace internal {
-
-#if GTEST_OS_WINDOWS
-// On Windows, '\\' is the standard path separator, but many tools and the
-// Windows API also accept '/' as an alternate path separator. Unless otherwise
-// noted, a file path can contain either kind of path separators, or a mixture
-// of them.
-const char kPathSeparator = '\\';
-const char kAlternatePathSeparator = '/';
-//const char kPathSeparatorString[] = "\\";
-const char kAlternatePathSeparatorString[] = "/";
-# if GTEST_OS_WINDOWS_MOBILE
-// Windows CE doesn't have a current directory. You should not use
-// the current directory in tests on Windows CE, but this at least
-// provides a reasonable fallback.
-const char kCurrentDirectoryString[] = "\\";
-// Windows CE doesn't define INVALID_FILE_ATTRIBUTES
-const DWORD kInvalidFileAttributes = 0xffffffff;
-# else
-const char kCurrentDirectoryString[] = ".\\";
-# endif  // GTEST_OS_WINDOWS_MOBILE
-#else
-const char kPathSeparator = '/';
-//const char kPathSeparatorString[] = "/";
-const char kCurrentDirectoryString[] = "./";
-#endif  // GTEST_OS_WINDOWS
-
-// Returns whether the given character is a valid path separator.
-static bool IsPathSeparator(char c) {
-#if GTEST_HAS_ALT_PATH_SEP_
-  return (c == kPathSeparator) || (c == kAlternatePathSeparator);
-#else
-  return c == kPathSeparator;
-#endif
-}
-
-// Returns the current working directory, or "" if unsuccessful.
-FilePath FilePath::GetCurrentDir() {
-#if GTEST_OS_WINDOWS_MOBILE
-  // Windows CE doesn't have a current directory, so we just return
-  // something reasonable.
-  return FilePath(kCurrentDirectoryString);
-#elif GTEST_OS_WINDOWS
-  char cwd[GTEST_PATH_MAX_ + 1] = { '\0' };
-  return FilePath(_getcwd(cwd, sizeof(cwd)) == NULL ? "" : cwd);
-#else
-  char cwd[GTEST_PATH_MAX_ + 1] = { '\0' };
-  return FilePath(getcwd(cwd, sizeof(cwd)) == NULL ? "" : cwd);
-#endif  // GTEST_OS_WINDOWS_MOBILE
-}
-
-// Returns a copy of the FilePath with the case-insensitive extension removed.
-// Example: FilePath("dir/file.exe").RemoveExtension("EXE") returns
-// FilePath("dir/file"). If a case-insensitive extension is not
-// found, returns a copy of the original FilePath.
-FilePath FilePath::RemoveExtension(const char* extension) const {
-  const std::string dot_extension = std::string(".") + extension;
-  if (String::EndsWithCaseInsensitive(pathname_, dot_extension)) {
-    return FilePath(pathname_.substr(
-        0, pathname_.length() - dot_extension.length()));
-  }
-  return *this;
-}
-
-// Returns a pointer to the last occurence of a valid path separator in
-// the FilePath. On Windows, for example, both '/' and '\' are valid path
-// separators. Returns NULL if no path separator was found.
-const char* FilePath::FindLastPathSeparator() const {
-  const char* const last_sep = strrchr(c_str(), kPathSeparator);
-#if GTEST_HAS_ALT_PATH_SEP_
-  const char* const last_alt_sep = strrchr(c_str(), kAlternatePathSeparator);
-  // Comparing two pointers of which only one is NULL is undefined.
-  if (last_alt_sep != NULL &&
-      (last_sep == NULL || last_alt_sep > last_sep)) {
-    return last_alt_sep;
-  }
-#endif
-  return last_sep;
-}
-
-// Returns a copy of the FilePath with the directory part removed.
-// Example: FilePath("path/to/file").RemoveDirectoryName() returns
-// FilePath("file"). If there is no directory part ("just_a_file"), it returns
-// the FilePath unmodified. If there is no file part ("just_a_dir/") it
-// returns an empty FilePath ("").
-// On Windows platform, '\' is the path separator, otherwise it is '/'.
-FilePath FilePath::RemoveDirectoryName() const {
-  const char* const last_sep = FindLastPathSeparator();
-  return last_sep ? FilePath(last_sep + 1) : *this;
-}
-
-// RemoveFileName returns the directory path with the filename removed.
-// Example: FilePath("path/to/file").RemoveFileName() returns "path/to/".
-// If the FilePath is "a_file" or "/a_file", RemoveFileName returns
-// FilePath("./") or, on Windows, FilePath(".\\"). If the filepath does
-// not have a file, like "just/a/dir/", it returns the FilePath unmodified.
-// On Windows platform, '\' is the path separator, otherwise it is '/'.
-FilePath FilePath::RemoveFileName() const {
-  const char* const last_sep = FindLastPathSeparator();
-  std::string dir;
-  if (last_sep) {
-    dir = std::string(c_str(), last_sep + 1 - c_str());
-  } else {
-    dir = kCurrentDirectoryString;
-  }
-  return FilePath(dir);
-}
-
-// Helper functions for naming files in a directory for xml output.
-
-// Given directory = "dir", base_name = "test", number = 0,
-// extension = "xml", returns "dir/test.xml". If number is greater
-// than zero (e.g., 12), returns "dir/test_12.xml".
-// On Windows platform, uses \ as the separator rather than /.
-FilePath FilePath::MakeFileName(const FilePath& directory,
-                                const FilePath& base_name,
-                                int number,
-                                const char* extension) {
-  std::string file;
-  if (number == 0) {
-    file = base_name.string() + "." + extension;
-  } else {
-    file = base_name.string() + "_" + StreamableToString(number)
-        + "." + extension;
-  }
-  return ConcatPaths(directory, FilePath(file));
-}
-
-// Given directory = "dir", relative_path = "test.xml", returns "dir/test.xml".
-// On Windows, uses \ as the separator rather than /.
-FilePath FilePath::ConcatPaths(const FilePath& directory,
-                               const FilePath& relative_path) {
-  if (directory.IsEmpty())
-    return relative_path;
-  const FilePath dir(directory.RemoveTrailingPathSeparator());
-  return FilePath(dir.string() + kPathSeparator + relative_path.string());
-}
-
-// Returns true if pathname describes something findable in the file-system,
-// either a file, directory, or whatever.
-bool FilePath::FileOrDirectoryExists() const {
-#if GTEST_OS_WINDOWS_MOBILE
-  LPCWSTR unicode = String::AnsiToUtf16(pathname_.c_str());
-  const DWORD attributes = GetFileAttributes(unicode);
-  delete [] unicode;
-  return attributes != kInvalidFileAttributes;
-#else
-  posix::StatStruct file_stat;
-  return posix::Stat(pathname_.c_str(), &file_stat) == 0;
-#endif  // GTEST_OS_WINDOWS_MOBILE
-}
-
-// Returns true if pathname describes a directory in the file-system
-// that exists.
-bool FilePath::DirectoryExists() const {
-  bool result = false;
-#if GTEST_OS_WINDOWS
-  // Don't strip off trailing separator if path is a root directory on
-  // Windows (like "C:\\").
-  const FilePath& path(IsRootDirectory() ? *this :
-                                           RemoveTrailingPathSeparator());
-#else
-  const FilePath& path(*this);
-#endif
-
-#if GTEST_OS_WINDOWS_MOBILE
-  LPCWSTR unicode = String::AnsiToUtf16(path.c_str());
-  const DWORD attributes = GetFileAttributes(unicode);
-  delete [] unicode;
-  if ((attributes != kInvalidFileAttributes) &&
-      (attributes & FILE_ATTRIBUTE_DIRECTORY)) {
-    result = true;
-  }
-#else
-  posix::StatStruct file_stat;
-  result = posix::Stat(path.c_str(), &file_stat) == 0 &&
-      posix::IsDir(file_stat);
-#endif  // GTEST_OS_WINDOWS_MOBILE
-
-  return result;
-}
-
-// Returns true if pathname describes a root directory. (Windows has one
-// root directory per disk drive.)
-bool FilePath::IsRootDirectory() const {
-#if GTEST_OS_WINDOWS
-  // TODO(wan@google.com): on Windows a network share like
-  // \\server\share can be a root directory, although it cannot be the
-  // current directory.  Handle this properly.
-  return pathname_.length() == 3 && IsAbsolutePath();
-#else
-  return pathname_.length() == 1 && IsPathSeparator(pathname_.c_str()[0]);
-#endif
-}
-
-// Returns true if pathname describes an absolute path.
-bool FilePath::IsAbsolutePath() const {
-  const char* const name = pathname_.c_str();
-#if GTEST_OS_WINDOWS
-  return pathname_.length() >= 3 &&
-     ((name[0] >= 'a' && name[0] <= 'z') ||
-      (name[0] >= 'A' && name[0] <= 'Z')) &&
-     name[1] == ':' &&
-     IsPathSeparator(name[2]);
-#else
-  return IsPathSeparator(name[0]);
-#endif
-}
-
-// Returns a pathname for a file that does not currently exist. The pathname
-// will be directory/base_name.extension or
-// directory/base_name_.extension if directory/base_name.extension
-// already exists. The number will be incremented until a pathname is found
-// that does not already exist.
-// Examples: 'dir/foo_test.xml' or 'dir/foo_test_1.xml'.
-// There could be a race condition if two or more processes are calling this
-// function at the same time -- they could both pick the same filename.
-FilePath FilePath::GenerateUniqueFileName(const FilePath& directory,
-                                          const FilePath& base_name,
-                                          const char* extension) {
-  FilePath full_pathname;
-  int number = 0;
-  do {
-    full_pathname.Set(MakeFileName(directory, base_name, number++, extension));
-  } while (full_pathname.FileOrDirectoryExists());
-  return full_pathname;
-}
-
-// Returns true if FilePath ends with a path separator, which indicates that
-// it is intended to represent a directory. Returns false otherwise.
-// This does NOT check that a directory (or file) actually exists.
-bool FilePath::IsDirectory() const {
-  return !pathname_.empty() &&
-         IsPathSeparator(pathname_.c_str()[pathname_.length() - 1]);
-}
-
-// Create directories so that path exists. Returns true if successful or if
-// the directories already exist; returns false if unable to create directories
-// for any reason.
-bool FilePath::CreateDirectoriesRecursively() const {
-  if (!this->IsDirectory()) {
-    return false;
-  }
-
-  if (pathname_.length() == 0 || this->DirectoryExists()) {
-    return true;
-  }
-
-  const FilePath parent(this->RemoveTrailingPathSeparator().RemoveFileName());
-  return parent.CreateDirectoriesRecursively() && this->CreateFolder();
-}
-
-// Create the directory so that path exists. Returns true if successful or
-// if the directory already exists; returns false if unable to create the
-// directory for any reason, including if the parent directory does not
-// exist. Not named "CreateDirectory" because that's a macro on Windows.
-bool FilePath::CreateFolder() const {
-#if GTEST_OS_WINDOWS_MOBILE
-  FilePath removed_sep(this->RemoveTrailingPathSeparator());
-  LPCWSTR unicode = String::AnsiToUtf16(removed_sep.c_str());
-  int result = CreateDirectory(unicode, NULL) ? 0 : -1;
-  delete [] unicode;
-#elif GTEST_OS_WINDOWS
-  int result = _mkdir(pathname_.c_str());
-#else
-  int result = mkdir(pathname_.c_str(), 0777);
-#endif  // GTEST_OS_WINDOWS_MOBILE
-
-  if (result == -1) {
-    return this->DirectoryExists();  // An error is OK if the directory exists.
-  }
-  return true;  // No error.
-}
-
-// If input name has a trailing separator character, remove it and return the
-// name, otherwise return the name string unmodified.
-// On Windows platform, uses \ as the separator, other platforms use /.
-FilePath FilePath::RemoveTrailingPathSeparator() const {
-  return IsDirectory()
-      ? FilePath(pathname_.substr(0, pathname_.length() - 1))
-      : *this;
-}
-
-// Removes any redundant separators that might be in the pathname.
-// For example, "bar///foo" becomes "bar/foo". Does not eliminate other
-// redundancies that might be in a pathname involving "." or "..".
-// TODO(wan@google.com): handle Windows network shares (e.g. \\server\share).
-void FilePath::Normalize() {
-  if (pathname_.c_str() == NULL) {
-    pathname_ = "";
-    return;
-  }
-  const char* src = pathname_.c_str();
-  char* const dest = new char[pathname_.length() + 1];
-  char* dest_ptr = dest;
-  memset(dest_ptr, 0, pathname_.length() + 1);
-
-  while (*src != '\0') {
-    *dest_ptr = *src;
-    if (!IsPathSeparator(*src)) {
-      src++;
-    } else {
-#if GTEST_HAS_ALT_PATH_SEP_
-      if (*dest_ptr == kAlternatePathSeparator) {
-        *dest_ptr = kPathSeparator;
-      }
-#endif
-      while (IsPathSeparator(*src))
-        src++;
-    }
-    dest_ptr++;
-  }
-  *dest_ptr = '\0';
-  pathname_ = dest;
-  delete[] dest;
-}
-
-}  // namespace internal
-}  // namespace testing
-// Copyright 2008, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-
-
-#include 
-#include 
-#include 
-#include 
-
-#if GTEST_OS_WINDOWS_MOBILE
-# include   // For TerminateProcess()
-#elif GTEST_OS_WINDOWS
-# include 
-# include 
-#else
-# include 
-#endif  // GTEST_OS_WINDOWS_MOBILE
-
-#if GTEST_OS_MAC
-# include 
-# include 
-# include 
-#endif  // GTEST_OS_MAC
-
-#if GTEST_OS_QNX
-# include 
-# include 
-#endif  // GTEST_OS_QNX
-
-
-// Indicates that this translation unit is part of Google Test's
-// implementation.  It must come before gtest-internal-inl.h is
-// included, or there will be a compiler error.  This trick is to
-// prevent a user from accidentally including gtest-internal-inl.h in
-// his code.
-#define GTEST_IMPLEMENTATION_ 1
-#undef GTEST_IMPLEMENTATION_
-
-namespace testing {
-namespace internal {
-
-#if defined(_MSC_VER) || defined(__BORLANDC__)
-// MSVC and C++Builder do not provide a definition of STDERR_FILENO.
-const int kStdOutFileno = 1;
-const int kStdErrFileno = 2;
-#else
-const int kStdOutFileno = STDOUT_FILENO;
-const int kStdErrFileno = STDERR_FILENO;
-#endif  // _MSC_VER
-
-#if GTEST_OS_MAC
-
-// Returns the number of threads running in the process, or 0 to indicate that
-// we cannot detect it.
-size_t GetThreadCount() {
-  const task_t task = mach_task_self();
-  mach_msg_type_number_t thread_count;
-  thread_act_array_t thread_list;
-  const kern_return_t status = task_threads(task, &thread_list, &thread_count);
-  if (status == KERN_SUCCESS) {
-    // task_threads allocates resources in thread_list and we need to free them
-    // to avoid leaks.
-    vm_deallocate(task,
-                  reinterpret_cast(thread_list),
-                  sizeof(thread_t) * thread_count);
-    return static_cast(thread_count);
-  } else {
-    return 0;
-  }
-}
-
-#elif GTEST_OS_QNX
-
-// Returns the number of threads running in the process, or 0 to indicate that
-// we cannot detect it.
-size_t GetThreadCount() {
-  const int fd = open("/proc/self/as", O_RDONLY);
-  if (fd < 0) {
-    return 0;
-  }
-  procfs_info process_info;
-  const int status =
-      devctl(fd, DCMD_PROC_INFO, &process_info, sizeof(process_info), NULL);
-  close(fd);
-  if (status == EOK) {
-    return static_cast(process_info.num_threads);
-  } else {
-    return 0;
-  }
-}
-
-#else
-
-size_t GetThreadCount() {
-  // There's no portable way to detect the number of threads, so we just
-  // return 0 to indicate that we cannot detect it.
-  return 0;
-}
-
-#endif  // GTEST_OS_MAC
-
-#if GTEST_USES_POSIX_RE
-
-// Implements RE.  Currently only needed for death tests.
-
-RE::~RE() {
-  if (is_valid_) {
-    // regfree'ing an invalid regex might crash because the content
-    // of the regex is undefined. Since the regex's are essentially
-    // the same, one cannot be valid (or invalid) without the other
-    // being so too.
-    regfree(&partial_regex_);
-    regfree(&full_regex_);
-  }
-  free(const_cast(pattern_));
-}
-
-// Returns true iff regular expression re matches the entire str.
-bool RE::FullMatch(const char* str, const RE& re) {
-  if (!re.is_valid_) return false;
-
-  regmatch_t match;
-  return regexec(&re.full_regex_, str, 1, &match, 0) == 0;
-}
-
-// Returns true iff regular expression re matches a substring of str
-// (including str itself).
-bool RE::PartialMatch(const char* str, const RE& re) {
-  if (!re.is_valid_) return false;
-
-  regmatch_t match;
-  return regexec(&re.partial_regex_, str, 1, &match, 0) == 0;
-}
-
-// Initializes an RE from its string representation.
-void RE::Init(const char* regex) {
-  pattern_ = posix::StrDup(regex);
-
-  // Reserves enough bytes to hold the regular expression used for a
-  // full match.
-  const size_t full_regex_len = strlen(regex) + 10;
-  char* const full_pattern = new char[full_regex_len];
-
-  snprintf(full_pattern, full_regex_len, "^(%s)$", regex);
-  is_valid_ = regcomp(&full_regex_, full_pattern, REG_EXTENDED) == 0;
-  // We want to call regcomp(&partial_regex_, ...) even if the
-  // previous expression returns false.  Otherwise partial_regex_ may
-  // not be properly initialized can may cause trouble when it's
-  // freed.
-  //
-  // Some implementation of POSIX regex (e.g. on at least some
-  // versions of Cygwin) doesn't accept the empty string as a valid
-  // regex.  We change it to an equivalent form "()" to be safe.
-  if (is_valid_) {
-    const char* const partial_regex = (*regex == '\0') ? "()" : regex;
-    is_valid_ = regcomp(&partial_regex_, partial_regex, REG_EXTENDED) == 0;
-  }
-  EXPECT_TRUE(is_valid_)
-      << "Regular expression \"" << regex
-      << "\" is not a valid POSIX Extended regular expression.";
-
-  delete[] full_pattern;
-}
-
-#elif GTEST_USES_SIMPLE_RE
-
-// Returns true iff ch appears anywhere in str (excluding the
-// terminating '\0' character).
-bool IsInSet(char ch, const char* str) {
-  return ch != '\0' && strchr(str, ch) != NULL;
-}
-
-// Returns true iff ch belongs to the given classification.  Unlike
-// similar functions in , these aren't affected by the
-// current locale.
-bool IsAsciiDigit(char ch) { return '0' <= ch && ch <= '9'; }
-bool IsAsciiPunct(char ch) {
-  return IsInSet(ch, "^-!\"#$%&'()*+,./:;<=>?@[\\]_`{|}~");
-}
-bool IsRepeat(char ch) { return IsInSet(ch, "?*+"); }
-bool IsAsciiWhiteSpace(char ch) { return IsInSet(ch, " \f\n\r\t\v"); }
-bool IsAsciiWordChar(char ch) {
-  return ('a' <= ch && ch <= 'z') || ('A' <= ch && ch <= 'Z') ||
-      ('0' <= ch && ch <= '9') || ch == '_';
-}
-
-// Returns true iff "\\c" is a supported escape sequence.
-bool IsValidEscape(char c) {
-  return (IsAsciiPunct(c) || IsInSet(c, "dDfnrsStvwW"));
-}
-
-// Returns true iff the given atom (specified by escaped and pattern)
-// matches ch.  The result is undefined if the atom is invalid.
-bool AtomMatchesChar(bool escaped, char pattern_char, char ch) {
-  if (escaped) {  // "\\p" where p is pattern_char.
-    switch (pattern_char) {
-      case 'd': return IsAsciiDigit(ch);
-      case 'D': return !IsAsciiDigit(ch);
-      case 'f': return ch == '\f';
-      case 'n': return ch == '\n';
-      case 'r': return ch == '\r';
-      case 's': return IsAsciiWhiteSpace(ch);
-      case 'S': return !IsAsciiWhiteSpace(ch);
-      case 't': return ch == '\t';
-      case 'v': return ch == '\v';
-      case 'w': return IsAsciiWordChar(ch);
-      case 'W': return !IsAsciiWordChar(ch);
-    }
-    return IsAsciiPunct(pattern_char) && pattern_char == ch;
-  }
-
-  return (pattern_char == '.' && ch != '\n') || pattern_char == ch;
-}
-
-// Helper function used by ValidateRegex() to format error messages.
-std::string FormatRegexSyntaxError(const char* regex, int index) {
-  return (Message() << "Syntax error at index " << index
-          << " in simple regular expression \"" << regex << "\": ").GetString();
-}
-
-// Generates non-fatal failures and returns false if regex is invalid;
-// otherwise returns true.
-bool ValidateRegex(const char* regex) {
-  if (regex == NULL) {
-    // TODO(wan@google.com): fix the source file location in the
-    // assertion failures to match where the regex is used in user
-    // code.
-    ADD_FAILURE() << "NULL is not a valid simple regular expression.";
-    return false;
-  }
-
-  bool is_valid = true;
-
-  // True iff ?, *, or + can follow the previous atom.
-  bool prev_repeatable = false;
-  for (int i = 0; regex[i]; i++) {
-    if (regex[i] == '\\') {  // An escape sequence
-      i++;
-      if (regex[i] == '\0') {
-        ADD_FAILURE() << FormatRegexSyntaxError(regex, i - 1)
-                      << "'\\' cannot appear at the end.";
-        return false;
-      }
-
-      if (!IsValidEscape(regex[i])) {
-        ADD_FAILURE() << FormatRegexSyntaxError(regex, i - 1)
-                      << "invalid escape sequence \"\\" << regex[i] << "\".";
-        is_valid = false;
-      }
-      prev_repeatable = true;
-    } else {  // Not an escape sequence.
-      const char ch = regex[i];
-
-      if (ch == '^' && i > 0) {
-        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
-                      << "'^' can only appear at the beginning.";
-        is_valid = false;
-      } else if (ch == '$' && regex[i + 1] != '\0') {
-        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
-                      << "'$' can only appear at the end.";
-        is_valid = false;
-      } else if (IsInSet(ch, "()[]{}|")) {
-        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
-                      << "'" << ch << "' is unsupported.";
-        is_valid = false;
-      } else if (IsRepeat(ch) && !prev_repeatable) {
-        ADD_FAILURE() << FormatRegexSyntaxError(regex, i)
-                      << "'" << ch << "' can only follow a repeatable token.";
-        is_valid = false;
-      }
-
-      prev_repeatable = !IsInSet(ch, "^$?*+");
-    }
-  }
-
-  return is_valid;
-}
-
-// Matches a repeated regex atom followed by a valid simple regular
-// expression.  The regex atom is defined as c if escaped is false,
-// or \c otherwise.  repeat is the repetition meta character (?, *,
-// or +).  The behavior is undefined if str contains too many
-// characters to be indexable by size_t, in which case the test will
-// probably time out anyway.  We are fine with this limitation as
-// std::string has it too.
-bool MatchRepetitionAndRegexAtHead(
-    bool escaped, char c, char repeat, const char* regex,
-    const char* str) {
-  const size_t min_count = (repeat == '+') ? 1 : 0;
-  const size_t max_count = (repeat == '?') ? 1 :
-      static_cast(-1) - 1;
-  // We cannot call numeric_limits::max() as it conflicts with the
-  // max() macro on Windows.
-
-  for (size_t i = 0; i <= max_count; ++i) {
-    // We know that the atom matches each of the first i characters in str.
-    if (i >= min_count && MatchRegexAtHead(regex, str + i)) {
-      // We have enough matches at the head, and the tail matches too.
-      // Since we only care about *whether* the pattern matches str
-      // (as opposed to *how* it matches), there is no need to find a
-      // greedy match.
-      return true;
-    }
-    if (str[i] == '\0' || !AtomMatchesChar(escaped, c, str[i]))
-      return false;
-  }
-  return false;
-}
-
-// Returns true iff regex matches a prefix of str.  regex must be a
-// valid simple regular expression and not start with "^", or the
-// result is undefined.
-bool MatchRegexAtHead(const char* regex, const char* str) {
-  if (*regex == '\0')  // An empty regex matches a prefix of anything.
-    return true;
-
-  // "$" only matches the end of a string.  Note that regex being
-  // valid guarantees that there's nothing after "$" in it.
-  if (*regex == '$')
-    return *str == '\0';
-
-  // Is the first thing in regex an escape sequence?
-  const bool escaped = *regex == '\\';
-  if (escaped)
-    ++regex;
-  if (IsRepeat(regex[1])) {
-    // MatchRepetitionAndRegexAtHead() calls MatchRegexAtHead(), so
-    // here's an indirect recursion.  It terminates as the regex gets
-    // shorter in each recursion.
-    return MatchRepetitionAndRegexAtHead(
-        escaped, regex[0], regex[1], regex + 2, str);
-  } else {
-    // regex isn't empty, isn't "$", and doesn't start with a
-    // repetition.  We match the first atom of regex with the first
-    // character of str and recurse.
-    return (*str != '\0') && AtomMatchesChar(escaped, *regex, *str) &&
-        MatchRegexAtHead(regex + 1, str + 1);
-  }
-}
-
-// Returns true iff regex matches any substring of str.  regex must be
-// a valid simple regular expression, or the result is undefined.
-//
-// The algorithm is recursive, but the recursion depth doesn't exceed
-// the regex length, so we won't need to worry about running out of
-// stack space normally.  In rare cases the time complexity can be
-// exponential with respect to the regex length + the string length,
-// but usually it's must faster (often close to linear).
-bool MatchRegexAnywhere(const char* regex, const char* str) {
-  if (regex == NULL || str == NULL)
-    return false;
-
-  if (*regex == '^')
-    return MatchRegexAtHead(regex + 1, str);
-
-  // A successful match can be anywhere in str.
-  do {
-    if (MatchRegexAtHead(regex, str))
-      return true;
-  } while (*str++ != '\0');
-  return false;
-}
-
-// Implements the RE class.
-
-RE::~RE() {
-  free(const_cast(pattern_));
-  free(const_cast(full_pattern_));
-}
-
-// Returns true iff regular expression re matches the entire str.
-bool RE::FullMatch(const char* str, const RE& re) {
-  return re.is_valid_ && MatchRegexAnywhere(re.full_pattern_, str);
-}
-
-// Returns true iff regular expression re matches a substring of str
-// (including str itself).
-bool RE::PartialMatch(const char* str, const RE& re) {
-  return re.is_valid_ && MatchRegexAnywhere(re.pattern_, str);
-}
-
-// Initializes an RE from its string representation.
-void RE::Init(const char* regex) {
-  pattern_ = full_pattern_ = NULL;
-  if (regex != NULL) {
-    pattern_ = posix::StrDup(regex);
-  }
-
-  is_valid_ = ValidateRegex(regex);
-  if (!is_valid_) {
-    // No need to calculate the full pattern when the regex is invalid.
-    return;
-  }
-
-  const size_t len = strlen(regex);
-  // Reserves enough bytes to hold the regular expression used for a
-  // full match: we need space to prepend a '^', append a '$', and
-  // terminate the string with '\0'.
-  char* buffer = static_cast(malloc(len + 3));
-  full_pattern_ = buffer;
-
-  if (*regex != '^')
-    *buffer++ = '^';  // Makes sure full_pattern_ starts with '^'.
-
-  // We don't use snprintf or strncpy, as they trigger a warning when
-  // compiled with VC++ 8.0.
-  memcpy(buffer, regex, len);
-  buffer += len;
-
-  if (len == 0 || regex[len - 1] != '$')
-    *buffer++ = '$';  // Makes sure full_pattern_ ends with '$'.
-
-  *buffer = '\0';
-}
-
-#endif  // GTEST_USES_POSIX_RE
-
-const char kUnknownFile[] = "unknown file";
-
-// Formats a source file path and a line number as they would appear
-// in an error message from the compiler used to compile this code.
-GTEST_API_ ::std::string FormatFileLocation(const char* file, int line) {
-  const std::string file_name(file == NULL ? kUnknownFile : file);
-
-  if (line < 0) {
-    return file_name + ":";
-  }
-#ifdef _MSC_VER
-  return file_name + "(" + StreamableToString(line) + "):";
-#else
-  return file_name + ":" + StreamableToString(line) + ":";
-#endif  // _MSC_VER
-}
-
-// Formats a file location for compiler-independent XML output.
-// Although this function is not platform dependent, we put it next to
-// FormatFileLocation in order to contrast the two functions.
-// Note that FormatCompilerIndependentFileLocation() does NOT append colon
-// to the file location it produces, unlike FormatFileLocation().
-GTEST_API_ ::std::string FormatCompilerIndependentFileLocation(
-    const char* file, int line) {
-  const std::string file_name(file == NULL ? kUnknownFile : file);
-
-  if (line < 0)
-    return file_name;
-  else
-    return file_name + ":" + StreamableToString(line);
-}
-
-
-GTestLog::GTestLog(GTestLogSeverity severity, const char* file, int line)
-    : severity_(severity) {
-  const char* const marker =
-      severity == GTEST_INFO ?    "[  INFO ]" :
-      severity == GTEST_WARNING ? "[WARNING]" :
-      severity == GTEST_ERROR ?   "[ ERROR ]" : "[ FATAL ]";
-  GetStream() << ::std::endl << marker << " "
-              << FormatFileLocation(file, line).c_str() << ": ";
-}
-
-// Flushes the buffers and, if severity is GTEST_FATAL, aborts the program.
-GTestLog::~GTestLog() {
-  GetStream() << ::std::endl;
-  if (severity_ == GTEST_FATAL) {
-    fflush(stderr);
-    posix::Abort();
-  }
-}
-// Disable Microsoft deprecation warnings for POSIX functions called from
-// this class (creat, dup, dup2, and close)
-#ifdef _MSC_VER
-# pragma warning(push)
-# pragma warning(disable: 4996)
-#endif  // _MSC_VER
-
-#if GTEST_HAS_STREAM_REDIRECTION
-
-// Object that captures an output stream (stdout/stderr).
-class CapturedStream {
- public:
-  // The ctor redirects the stream to a temporary file.
-  explicit CapturedStream(int fd) : fd_(fd), uncaptured_fd_(dup(fd)) {
-# if GTEST_OS_WINDOWS
-    char temp_dir_path[MAX_PATH + 1] = { '\0' };  // NOLINT
-    char temp_file_path[MAX_PATH + 1] = { '\0' };  // NOLINT
-
-    ::GetTempPathA(sizeof(temp_dir_path), temp_dir_path);
-    const UINT success = ::GetTempFileNameA(temp_dir_path,
-                                            "gtest_redir",
-                                            0,  // Generate unique file name.
-                                            temp_file_path);
-    GTEST_CHECK_(success != 0)
-        << "Unable to create a temporary file in " << temp_dir_path;
-    const int captured_fd = creat(temp_file_path, _S_IREAD | _S_IWRITE);
-    GTEST_CHECK_(captured_fd != -1) << "Unable to open temporary file "
-                                    << temp_file_path;
-    filename_ = temp_file_path;
-# else
-    // There's no guarantee that a test has write access to the current
-    // directory, so we create the temporary file in the /tmp directory
-    // instead. We use /tmp on most systems, and /sdcard on Android.
-    // That's because Android doesn't have /tmp.
-#  if GTEST_OS_LINUX_ANDROID
-    // Note: Android applications are expected to call the framework's
-    // Context.getExternalStorageDirectory() method through JNI to get
-    // the location of the world-writable SD Card directory. However,
-    // this requires a Context handle, which cannot be retrieved
-    // globally from native code. Doing so also precludes running the
-    // code as part of a regular standalone executable, which doesn't
-    // run in a Dalvik process (e.g. when running it through 'adb shell').
-    //
-    // The location /sdcard is directly accessible from native code
-    // and is the only location (unofficially) supported by the Android
-    // team. It's generally a symlink to the real SD Card mount point
-    // which can be /mnt/sdcard, /mnt/sdcard0, /system/media/sdcard, or
-    // other OEM-customized locations. Never rely on these, and always
-    // use /sdcard.
-    char name_template[] = "/sdcard/gtest_captured_stream.XXXXXX";
-#  else
-    char name_template[] = "/tmp/captured_stream.XXXXXX";
-#  endif  // GTEST_OS_LINUX_ANDROID
-    const int captured_fd = mkstemp(name_template);
-    filename_ = name_template;
-# endif  // GTEST_OS_WINDOWS
-    fflush(NULL);
-    dup2(captured_fd, fd_);
-    close(captured_fd);
-  }
-
-  ~CapturedStream() {
-    remove(filename_.c_str());
-  }
-
-  std::string GetCapturedString() {
-    if (uncaptured_fd_ != -1) {
-      // Restores the original stream.
-      fflush(NULL);
-      dup2(uncaptured_fd_, fd_);
-      close(uncaptured_fd_);
-      uncaptured_fd_ = -1;
-    }
-
-    FILE* const file = posix::FOpen(filename_.c_str(), "r");
-    const std::string content = ReadEntireFile(file);
-    posix::FClose(file);
-    return content;
-  }
-
- private:
-  // Reads the entire content of a file as an std::string.
-  static std::string ReadEntireFile(FILE* file);
-
-  // Returns the size (in bytes) of a file.
-  static size_t GetFileSize(FILE* file);
-
-  const int fd_;  // A stream to capture.
-  int uncaptured_fd_;
-  // Name of the temporary file holding the stderr output.
-  ::std::string filename_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(CapturedStream);
-};
-
-// Returns the size (in bytes) of a file.
-size_t CapturedStream::GetFileSize(FILE* file) {
-  fseek(file, 0, SEEK_END);
-  return static_cast(ftell(file));
-}
-
-// Reads the entire content of a file as a string.
-std::string CapturedStream::ReadEntireFile(FILE* file) {
-  const size_t file_size = GetFileSize(file);
-  char* const buffer = new char[file_size];
-
-  size_t bytes_last_read = 0;  // # of bytes read in the last fread()
-  size_t bytes_read = 0;       // # of bytes read so far
-
-  fseek(file, 0, SEEK_SET);
-
-  // Keeps reading the file until we cannot read further or the
-  // pre-determined file size is reached.
-  do {
-    bytes_last_read = fread(buffer+bytes_read, 1, file_size-bytes_read, file);
-    bytes_read += bytes_last_read;
-  } while (bytes_last_read > 0 && bytes_read < file_size);
-
-  const std::string content(buffer, bytes_read);
-  delete[] buffer;
-
-  return content;
-}
-
-# ifdef _MSC_VER
-#  pragma warning(pop)
-# endif  // _MSC_VER
-
-static CapturedStream* g_captured_stderr = NULL;
-static CapturedStream* g_captured_stdout = NULL;
-
-// Starts capturing an output stream (stdout/stderr).
-void CaptureStream(int fd, const char* stream_name, CapturedStream** stream) {
-  if (*stream != NULL) {
-    GTEST_LOG_(FATAL) << "Only one " << stream_name
-                      << " capturer can exist at a time.";
-  }
-  *stream = new CapturedStream(fd);
-}
-
-// Stops capturing the output stream and returns the captured string.
-std::string GetCapturedStream(CapturedStream** captured_stream) {
-  const std::string content = (*captured_stream)->GetCapturedString();
-
-  delete *captured_stream;
-  *captured_stream = NULL;
-
-  return content;
-}
-
-// Starts capturing stdout.
-void CaptureStdout() {
-  CaptureStream(kStdOutFileno, "stdout", &g_captured_stdout);
-}
-
-// Starts capturing stderr.
-void CaptureStderr() {
-  CaptureStream(kStdErrFileno, "stderr", &g_captured_stderr);
-}
-
-// Stops capturing stdout and returns the captured string.
-std::string GetCapturedStdout() {
-  return GetCapturedStream(&g_captured_stdout);
-}
-
-// Stops capturing stderr and returns the captured string.
-std::string GetCapturedStderr() {
-  return GetCapturedStream(&g_captured_stderr);
-}
-
-#endif  // GTEST_HAS_STREAM_REDIRECTION
-
-#if GTEST_HAS_DEATH_TEST
-
-// A copy of all command line arguments.  Set by InitGoogleTest().
-::std::vector g_argvs;
-
-static const ::std::vector* g_injected_test_argvs =
-                                        NULL;  // Owned.
-
-void SetInjectableArgvs(const ::std::vector* argvs) {
-  if (g_injected_test_argvs != argvs)
-    delete g_injected_test_argvs;
-  g_injected_test_argvs = argvs;
-}
-
-const ::std::vector& GetInjectableArgvs() {
-  if (g_injected_test_argvs != NULL) {
-    return *g_injected_test_argvs;
-  }
-  return g_argvs;
-}
-#endif  // GTEST_HAS_DEATH_TEST
-
-#if GTEST_OS_WINDOWS_MOBILE
-namespace posix {
-void Abort() {
-  DebugBreak();
-  TerminateProcess(GetCurrentProcess(), 1);
-}
-}  // namespace posix
-#endif  // GTEST_OS_WINDOWS_MOBILE
-
-// Returns the name of the environment variable corresponding to the
-// given flag.  For example, FlagToEnvVar("foo") will return
-// "GTEST_FOO" in the open-source version.
-static std::string FlagToEnvVar(const char* flag) {
-  const std::string full_flag =
-      (Message() << GTEST_FLAG_PREFIX_ << flag).GetString();
-
-  Message env_var;
-  for (size_t i = 0; i != full_flag.length(); i++) {
-    env_var << ToUpper(full_flag.c_str()[i]);
-  }
-
-  return env_var.GetString();
-}
-
-// Parses 'str' for a 32-bit signed integer.  If successful, writes
-// the result to *value and returns true; otherwise leaves *value
-// unchanged and returns false.
-bool ParseInt32(const Message& src_text, const char* str, Int32* value) {
-  // Parses the environment variable as a decimal integer.
-  char* end = NULL;
-  const long long_value = strtol(str, &end, 10);  // NOLINT
-
-  // Has strtol() consumed all characters in the string?
-  if (*end != '\0') {
-    // No - an invalid character was encountered.
-    Message msg;
-    msg << "WARNING: " << src_text
-        << " is expected to be a 32-bit integer, but actually"
-        << " has value \"" << str << "\".\n";
-    printf("%s", msg.GetString().c_str());
-    fflush(stdout);
-    return false;
-  }
-
-  // Is the parsed value in the range of an Int32?
-  const Int32 result = static_cast(long_value);
-  if (long_value == LONG_MAX || long_value == LONG_MIN ||
-      // The parsed value overflows as a long.  (strtol() returns
-      // LONG_MAX or LONG_MIN when the input overflows.)
-      result != long_value
-      // The parsed value overflows as an Int32.
-      ) {
-    Message msg;
-    msg << "WARNING: " << src_text
-        << " is expected to be a 32-bit integer, but actually"
-        << " has value " << str << ", which overflows.\n";
-    printf("%s", msg.GetString().c_str());
-    fflush(stdout);
-    return false;
-  }
-
-  *value = result;
-  return true;
-}
-
-// Reads and returns the Boolean environment variable corresponding to
-// the given flag; if it's not set, returns default_value.
-//
-// The value is considered true iff it's not "0".
-bool BoolFromGTestEnv(const char* flag, bool default_value) {
-  const std::string env_var = FlagToEnvVar(flag);
-  const char* const string_value = posix::GetEnv(env_var.c_str());
-  return string_value == NULL ?
-      default_value : strcmp(string_value, "0") != 0;
-}
-
-// Reads and returns a 32-bit integer stored in the environment
-// variable corresponding to the given flag; if it isn't set or
-// doesn't represent a valid 32-bit integer, returns default_value.
-Int32 Int32FromGTestEnv(const char* flag, Int32 default_value) {
-  const std::string env_var = FlagToEnvVar(flag);
-  const char* const string_value = posix::GetEnv(env_var.c_str());
-  if (string_value == NULL) {
-    // The environment variable is not set.
-    return default_value;
-  }
-
-  Int32 result = default_value;
-  if (!ParseInt32(Message() << "Environment variable " << env_var,
-                  string_value, &result)) {
-    printf("The default value %s is used.\n",
-           (Message() << default_value).GetString().c_str());
-    fflush(stdout);
-    return default_value;
-  }
-
-  return result;
-}
-
-// Reads and returns the string environment variable corresponding to
-// the given flag; if it's not set, returns default_value.
-const char* StringFromGTestEnv(const char* flag, const char* default_value) {
-  const std::string env_var = FlagToEnvVar(flag);
-  const char* const value = posix::GetEnv(env_var.c_str());
-  return value == NULL ? default_value : value;
-}
-
-}  // namespace internal
-}  // namespace testing
-// Copyright 2007, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-
-// Google Test - The Google C++ Testing Framework
-//
-// This file implements a universal value printer that can print a
-// value of any type T:
-//
-//   void ::testing::internal::UniversalPrinter::Print(value, ostream_ptr);
-//
-// It uses the << operator when possible, and prints the bytes in the
-// object otherwise.  A user can override its behavior for a class
-// type Foo by defining either operator<<(::std::ostream&, const Foo&)
-// or void PrintTo(const Foo&, ::std::ostream*) in the namespace that
-// defines Foo.
-
-#include 
-#include 
-#include   // NOLINT
-#include 
-
-namespace testing {
-
-namespace {
-
-using ::std::ostream;
-
-// Prints a segment of bytes in the given object.
-void PrintByteSegmentInObjectTo(const unsigned char* obj_bytes, size_t start,
-                                size_t count, ostream* os) {
-  char text[5] = "";
-  for (size_t i = 0; i != count; i++) {
-    const size_t j = start + i;
-    if (i != 0) {
-      // Organizes the bytes into groups of 2 for easy parsing by
-      // human.
-      if ((j % 2) == 0)
-        *os << ' ';
-      else
-        *os << '-';
-    }
-    GTEST_SNPRINTF_(text, sizeof(text), "%02X", obj_bytes[j]);
-    *os << text;
-  }
-}
-
-// Prints the bytes in the given value to the given ostream.
-void PrintBytesInObjectToImpl(const unsigned char* obj_bytes, size_t count,
-                              ostream* os) {
-  // Tells the user how big the object is.
-  *os << count << "-byte object <";
-
-  const size_t kThreshold = 132;
-  const size_t kChunkSize = 64;
-  // If the object size is bigger than kThreshold, we'll have to omit
-  // some details by printing only the first and the last kChunkSize
-  // bytes.
-  // TODO(wan): let the user control the threshold using a flag.
-  if (count < kThreshold) {
-    PrintByteSegmentInObjectTo(obj_bytes, 0, count, os);
-  } else {
-    PrintByteSegmentInObjectTo(obj_bytes, 0, kChunkSize, os);
-    *os << " ... ";
-    // Rounds up to 2-byte boundary.
-    const size_t resume_pos = (count - kChunkSize + 1)/2*2;
-    PrintByteSegmentInObjectTo(obj_bytes, resume_pos, count - resume_pos, os);
-  }
-  *os << ">";
-}
-
-}  // namespace
-
-namespace internal2 {
-
-// Delegates to PrintBytesInObjectToImpl() to print the bytes in the
-// given object.  The delegation simplifies the implementation, which
-// uses the << operator and thus is easier done outside of the
-// ::testing::internal namespace, which contains a << operator that
-// sometimes conflicts with the one in STL.
-void PrintBytesInObjectTo(const unsigned char* obj_bytes, size_t count,
-                          ostream* os) {
-  PrintBytesInObjectToImpl(obj_bytes, count, os);
-}
-
-}  // namespace internal2
-
-namespace internal {
-
-// Depending on the value of a char (or wchar_t), we print it in one
-// of three formats:
-//   - as is if it's a printable ASCII (e.g. 'a', '2', ' '),
-//   - as a hexidecimal escape sequence (e.g. '\x7F'), or
-//   - as a special escape sequence (e.g. '\r', '\n').
-enum CharFormat {
-  kAsIs,
-  kHexEscape,
-  kSpecialEscape
-};
-
-// Returns true if c is a printable ASCII character.  We test the
-// value of c directly instead of calling isprint(), which is buggy on
-// Windows Mobile.
-inline bool IsPrintableAscii(wchar_t c) {
-  return 0x20 <= c && c <= 0x7E;
-}
-
-// Prints a wide or narrow char c as a character literal without the
-// quotes, escaping it when necessary; returns how c was formatted.
-// The template argument UnsignedChar is the unsigned version of Char,
-// which is the type of c.
-template 
-static CharFormat PrintAsCharLiteralTo(Char c, ostream* os) {
-  switch (static_cast(c)) {
-    case L'\0':
-      *os << "\\0";
-      break;
-    case L'\'':
-      *os << "\\'";
-      break;
-    case L'\\':
-      *os << "\\\\";
-      break;
-    case L'\a':
-      *os << "\\a";
-      break;
-    case L'\b':
-      *os << "\\b";
-      break;
-    case L'\f':
-      *os << "\\f";
-      break;
-    case L'\n':
-      *os << "\\n";
-      break;
-    case L'\r':
-      *os << "\\r";
-      break;
-    case L'\t':
-      *os << "\\t";
-      break;
-    case L'\v':
-      *os << "\\v";
-      break;
-    default:
-      if (IsPrintableAscii(c)) {
-        *os << static_cast(c);
-        return kAsIs;
-      } else {
-        *os << "\\x" + String::FormatHexInt(static_cast(c));
-        return kHexEscape;
-      }
-  }
-  return kSpecialEscape;
-}
-
-// Prints a wchar_t c as if it's part of a string literal, escaping it when
-// necessary; returns how c was formatted.
-static CharFormat PrintAsStringLiteralTo(wchar_t c, ostream* os) {
-  switch (c) {
-    case L'\'':
-      *os << "'";
-      return kAsIs;
-    case L'"':
-      *os << "\\\"";
-      return kSpecialEscape;
-    default:
-      return PrintAsCharLiteralTo(c, os);
-  }
-}
-
-// Prints a char c as if it's part of a string literal, escaping it when
-// necessary; returns how c was formatted.
-static CharFormat PrintAsStringLiteralTo(char c, ostream* os) {
-  return PrintAsStringLiteralTo(
-      static_cast(static_cast(c)), os);
-}
-
-// Prints a wide or narrow character c and its code.  '\0' is printed
-// as "'\\0'", other unprintable characters are also properly escaped
-// using the standard C++ escape sequence.  The template argument
-// UnsignedChar is the unsigned version of Char, which is the type of c.
-template 
-void PrintCharAndCodeTo(Char c, ostream* os) {
-  // First, print c as a literal in the most readable form we can find.
-  *os << ((sizeof(c) > 1) ? "L'" : "'");
-  const CharFormat format = PrintAsCharLiteralTo(c, os);
-  *os << "'";
-
-  // To aid user debugging, we also print c's code in decimal, unless
-  // it's 0 (in which case c was printed as '\\0', making the code
-  // obvious).
-  if (c == 0)
-    return;
-  *os << " (" << static_cast(c);
-
-  // For more convenience, we print c's code again in hexidecimal,
-  // unless c was already printed in the form '\x##' or the code is in
-  // [1, 9].
-  if (format == kHexEscape || (1 <= c && c <= 9)) {
-    // Do nothing.
-  } else {
-    *os << ", 0x" << String::FormatHexInt(static_cast(c));
-  }
-  *os << ")";
-}
-
-void PrintTo(unsigned char c, ::std::ostream* os) {
-  PrintCharAndCodeTo(c, os);
-}
-void PrintTo(signed char c, ::std::ostream* os) {
-  PrintCharAndCodeTo(c, os);
-}
-
-// Prints a wchar_t as a symbol if it is printable or as its internal
-// code otherwise and also as its code.  L'\0' is printed as "L'\\0'".
-void PrintTo(wchar_t wc, ostream* os) {
-  PrintCharAndCodeTo(wc, os);
-}
-
-// Prints the given array of characters to the ostream.  CharType must be either
-// char or wchar_t.
-// The array starts at begin, the length is len, it may include '\0' characters
-// and may not be NUL-terminated.
-template 
-static void PrintCharsAsStringTo(
-    const CharType* begin, size_t len, ostream* os) {
-  const char* const kQuoteBegin = sizeof(CharType) == 1 ? "\"" : "L\"";
-  *os << kQuoteBegin;
-  bool is_previous_hex = false;
-  for (size_t index = 0; index < len; ++index) {
-    const CharType cur = begin[index];
-    if (is_previous_hex && IsXDigit(cur)) {
-      // Previous character is of '\x..' form and this character can be
-      // interpreted as another hexadecimal digit in its number. Break string to
-      // disambiguate.
-      *os << "\" " << kQuoteBegin;
-    }
-    is_previous_hex = PrintAsStringLiteralTo(cur, os) == kHexEscape;
-  }
-  *os << "\"";
-}
-
-// Prints a (const) char/wchar_t array of 'len' elements, starting at address
-// 'begin'.  CharType must be either char or wchar_t.
-template 
-static void UniversalPrintCharArray(
-    const CharType* begin, size_t len, ostream* os) {
-  // The code
-  //   const char kFoo[] = "foo";
-  // generates an array of 4, not 3, elements, with the last one being '\0'.
-  //
-  // Therefore when printing a char array, we don't print the last element if
-  // it's '\0', such that the output matches the string literal as it's
-  // written in the source code.
-  if (len > 0 && begin[len - 1] == '\0') {
-    PrintCharsAsStringTo(begin, len - 1, os);
-    return;
-  }
-
-  // If, however, the last element in the array is not '\0', e.g.
-  //    const char kFoo[] = { 'f', 'o', 'o' };
-  // we must print the entire array.  We also print a message to indicate
-  // that the array is not NUL-terminated.
-  PrintCharsAsStringTo(begin, len, os);
-  *os << " (no terminating NUL)";
-}
-
-// Prints a (const) char array of 'len' elements, starting at address 'begin'.
-void UniversalPrintArray(const char* begin, size_t len, ostream* os) {
-  UniversalPrintCharArray(begin, len, os);
-}
-
-// Prints a (const) wchar_t array of 'len' elements, starting at address
-// 'begin'.
-void UniversalPrintArray(const wchar_t* begin, size_t len, ostream* os) {
-  UniversalPrintCharArray(begin, len, os);
-}
-
-// Prints the given C string to the ostream.
-void PrintTo(const char* s, ostream* os) {
-  if (s == NULL) {
-    *os << "NULL";
-  } else {
-    *os << ImplicitCast_(s) << " pointing to ";
-    PrintCharsAsStringTo(s, strlen(s), os);
-  }
-}
-
-// MSVC compiler can be configured to define whar_t as a typedef
-// of unsigned short. Defining an overload for const wchar_t* in that case
-// would cause pointers to unsigned shorts be printed as wide strings,
-// possibly accessing more memory than intended and causing invalid
-// memory accesses. MSVC defines _NATIVE_WCHAR_T_DEFINED symbol when
-// wchar_t is implemented as a native type.
-#if !defined(_MSC_VER) || defined(_NATIVE_WCHAR_T_DEFINED)
-// Prints the given wide C string to the ostream.
-void PrintTo(const wchar_t* s, ostream* os) {
-  if (s == NULL) {
-    *os << "NULL";
-  } else {
-    *os << ImplicitCast_(s) << " pointing to ";
-    PrintCharsAsStringTo(s, wcslen(s), os);
-  }
-}
-#endif  // wchar_t is native
-
-// Prints a ::string object.
-#if GTEST_HAS_GLOBAL_STRING
-void PrintStringTo(const ::string& s, ostream* os) {
-  PrintCharsAsStringTo(s.data(), s.size(), os);
-}
-#endif  // GTEST_HAS_GLOBAL_STRING
-
-void PrintStringTo(const ::std::string& s, ostream* os) {
-  PrintCharsAsStringTo(s.data(), s.size(), os);
-}
-
-// Prints a ::wstring object.
-#if GTEST_HAS_GLOBAL_WSTRING
-void PrintWideStringTo(const ::wstring& s, ostream* os) {
-  PrintCharsAsStringTo(s.data(), s.size(), os);
-}
-#endif  // GTEST_HAS_GLOBAL_WSTRING
-
-#if GTEST_HAS_STD_WSTRING
-void PrintWideStringTo(const ::std::wstring& s, ostream* os) {
-  PrintCharsAsStringTo(s.data(), s.size(), os);
-}
-#endif  // GTEST_HAS_STD_WSTRING
-
-}  // namespace internal
-
-}  // namespace testing
-// Copyright 2008, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: mheule@google.com (Markus Heule)
-//
-// The Google C++ Testing Framework (Google Test)
-
-
-// Indicates that this translation unit is part of Google Test's
-// implementation.  It must come before gtest-internal-inl.h is
-// included, or there will be a compiler error.  This trick is to
-// prevent a user from accidentally including gtest-internal-inl.h in
-// his code.
-#define GTEST_IMPLEMENTATION_ 1
-#undef GTEST_IMPLEMENTATION_
-
-namespace testing {
-
-using internal::GetUnitTestImpl;
-
-// Gets the summary of the failure message by omitting the stack trace
-// in it.
-std::string TestPartResult::ExtractSummary(const char* message) {
-  const char* const stack_trace = strstr(message, internal::kStackTraceMarker);
-  return stack_trace == NULL ? message :
-      std::string(message, stack_trace);
-}
-
-// Prints a TestPartResult object.
-std::ostream& operator<<(std::ostream& os, const TestPartResult& result) {
-  return os
-      << result.file_name() << ":" << result.line_number() << ": "
-      << (result.type() == TestPartResult::kSuccess ? "Success" :
-          result.type() == TestPartResult::kFatalFailure ? "Fatal failure" :
-          "Non-fatal failure") << ":\n"
-      << result.message() << std::endl;
-}
-
-// Appends a TestPartResult to the array.
-void TestPartResultArray::Append(const TestPartResult& result) {
-  array_.push_back(result);
-}
-
-// Returns the TestPartResult at the given index (0-based).
-const TestPartResult& TestPartResultArray::GetTestPartResult(int index) const {
-  if (index < 0 || index >= size()) {
-    printf("\nInvalid index (%d) into TestPartResultArray.\n", index);
-    internal::posix::Abort();
-  }
-
-  return array_[index];
-}
-
-// Returns the number of TestPartResult objects in the array.
-int TestPartResultArray::size() const {
-  return static_cast(array_.size());
-}
-
-namespace internal {
-
-HasNewFatalFailureHelper::HasNewFatalFailureHelper()
-    : has_new_fatal_failure_(false),
-      original_reporter_(GetUnitTestImpl()->
-                         GetTestPartResultReporterForCurrentThread()) {
-  GetUnitTestImpl()->SetTestPartResultReporterForCurrentThread(this);
-}
-
-HasNewFatalFailureHelper::~HasNewFatalFailureHelper() {
-  GetUnitTestImpl()->SetTestPartResultReporterForCurrentThread(
-      original_reporter_);
-}
-
-void HasNewFatalFailureHelper::ReportTestPartResult(
-    const TestPartResult& result) {
-  if (result.fatally_failed())
-    has_new_fatal_failure_ = true;
-  original_reporter_->ReportTestPartResult(result);
-}
-
-}  // namespace internal
-
-}  // namespace testing
-// Copyright 2008 Google Inc.
-// All Rights Reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-
-
-namespace testing {
-namespace internal {
-
-#if GTEST_HAS_TYPED_TEST_P
-
-// Skips to the first non-space char in str. Returns an empty string if str
-// contains only whitespace characters.
-static const char* SkipSpaces(const char* str) {
-  while (IsSpace(*str))
-    str++;
-  return str;
-}
-
-// Verifies that registered_tests match the test names in
-// defined_test_names_; returns registered_tests if successful, or
-// aborts the program otherwise.
-const char* TypedTestCasePState::VerifyRegisteredTestNames(
-    const char* file, int line, const char* registered_tests) {
-  typedef ::std::set::const_iterator DefinedTestIter;
-  registered_ = true;
-
-  // Skip initial whitespace in registered_tests since some
-  // preprocessors prefix stringizied literals with whitespace.
-  registered_tests = SkipSpaces(registered_tests);
-
-  Message errors;
-  ::std::set tests;
-  for (const char* names = registered_tests; names != NULL;
-       names = SkipComma(names)) {
-    const std::string name = GetPrefixUntilComma(names);
-    if (tests.count(name) != 0) {
-      errors << "Test " << name << " is listed more than once.\n";
-      continue;
-    }
-
-    bool found = false;
-    for (DefinedTestIter it = defined_test_names_.begin();
-         it != defined_test_names_.end();
-         ++it) {
-      if (name == *it) {
-        found = true;
-        break;
-      }
-    }
-
-    if (found) {
-      tests.insert(name);
-    } else {
-      errors << "No test named " << name
-             << " can be found in this test case.\n";
-    }
-  }
-
-  for (DefinedTestIter it = defined_test_names_.begin();
-       it != defined_test_names_.end();
-       ++it) {
-    if (tests.count(*it) == 0) {
-      errors << "You forgot to list test " << *it << ".\n";
-    }
-  }
-
-  const std::string& errors_str = errors.GetString();
-  if (errors_str != "") {
-    fprintf(stderr, "%s %s", FormatFileLocation(file, line).c_str(),
-            errors_str.c_str());
-    fflush(stderr);
-    posix::Abort();
-  }
-
-  return registered_tests;
-}
-
-#endif  // GTEST_HAS_TYPED_TEST_P
-
-}  // namespace internal
-}  // namespace testing
diff --git a/lib/kokkos/tpls/gtest/gtest/gtest-test-part.h b/lib/kokkos/tpls/gtest/gtest/gtest-test-part.h
deleted file mode 120000
index 48d39090f1..0000000000
--- a/lib/kokkos/tpls/gtest/gtest/gtest-test-part.h
+++ /dev/null
@@ -1 +0,0 @@
-gtest.h
\ No newline at end of file
diff --git a/lib/kokkos/tpls/gtest/gtest/gtest.h b/lib/kokkos/tpls/gtest/gtest/gtest.h
deleted file mode 100644
index c74d098fa9..0000000000
--- a/lib/kokkos/tpls/gtest/gtest/gtest.h
+++ /dev/null
@@ -1,20065 +0,0 @@
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-//
-// The Google C++ Testing Framework (Google Test)
-//
-// This header file defines the public API for Google Test.  It should be
-// included by any test program that uses Google Test.
-//
-// IMPORTANT NOTE: Due to limitation of the C++ language, we have to
-// leave some internal implementation details in this header file.
-// They are clearly marked by comments like this:
-//
-//   // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-//
-// Such code is NOT meant to be used by a user directly, and is subject
-// to CHANGE WITHOUT NOTICE.  Therefore DO NOT DEPEND ON IT in a user
-// program!
-//
-// Acknowledgment: Google Test borrowed the idea of automatic test
-// registration from Barthelemy Dagenais' (barthelemy@prologique.com)
-// easyUnit framework.
-
-#ifdef __GNUC__
-#pragma GCC system_header
-#endif
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_H_
-#define GTEST_INCLUDE_GTEST_GTEST_H_
-
-#include 
-#include 
-#include 
-
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Authors: wan@google.com (Zhanyong Wan), eefacm@gmail.com (Sean Mcafee)
-//
-// The Google C++ Testing Framework (Google Test)
-//
-// This header file declares functions and macros used internally by
-// Google Test.  They are subject to change without notice.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_INTERNAL_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_INTERNAL_H_
-
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Authors: wan@google.com (Zhanyong Wan)
-//
-// Low-level types and utilities for porting Google Test to various
-// platforms.  They are subject to change without notice.  DO NOT USE
-// THEM IN USER CODE.
-//
-// This file is fundamental to Google Test.  All other Google Test source
-// files are expected to #include this.  Therefore, it cannot #include
-// any other Google Test header.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PORT_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PORT_H_
-
-// The user can define the following macros in the build script to
-// control Google Test's behavior.  If the user doesn't define a macro
-// in this list, Google Test will define it.
-//
-//   GTEST_HAS_CLONE          - Define it to 1/0 to indicate that clone(2)
-//                              is/isn't available.
-//   GTEST_HAS_EXCEPTIONS     - Define it to 1/0 to indicate that exceptions
-//                              are enabled.
-//   GTEST_HAS_GLOBAL_STRING  - Define it to 1/0 to indicate that ::string
-//                              is/isn't available (some systems define
-//                              ::string, which is different to std::string).
-//   GTEST_HAS_GLOBAL_WSTRING - Define it to 1/0 to indicate that ::string
-//                              is/isn't available (some systems define
-//                              ::wstring, which is different to std::wstring).
-//   GTEST_HAS_POSIX_RE       - Define it to 1/0 to indicate that POSIX regular
-//                              expressions are/aren't available.
-//   GTEST_HAS_PTHREAD        - Define it to 1/0 to indicate that 
-//                              is/isn't available.
-//   GTEST_HAS_RTTI           - Define it to 1/0 to indicate that RTTI is/isn't
-//                              enabled.
-//   GTEST_HAS_STD_WSTRING    - Define it to 1/0 to indicate that
-//                              std::wstring does/doesn't work (Google Test can
-//                              be used where std::wstring is unavailable).
-//   GTEST_HAS_TR1_TUPLE      - Define it to 1/0 to indicate tr1::tuple
-//                              is/isn't available.
-//   GTEST_HAS_SEH            - Define it to 1/0 to indicate whether the
-//                              compiler supports Microsoft's "Structured
-//                              Exception Handling".
-//   GTEST_HAS_STREAM_REDIRECTION
-//                            - Define it to 1/0 to indicate whether the
-//                              platform supports I/O stream redirection using
-//                              dup() and dup2().
-//   GTEST_USE_OWN_TR1_TUPLE  - Define it to 1/0 to indicate whether Google
-//                              Test's own tr1 tuple implementation should be
-//                              used.  Unused when the user sets
-//                              GTEST_HAS_TR1_TUPLE to 0.
-//   GTEST_LANG_CXX11         - Define it to 1/0 to indicate that Google Test
-//                              is building in C++11/C++98 mode.
-//   GTEST_LINKED_AS_SHARED_LIBRARY
-//                            - Define to 1 when compiling tests that use
-//                              Google Test as a shared library (known as
-//                              DLL on Windows).
-//   GTEST_CREATE_SHARED_LIBRARY
-//                            - Define to 1 when compiling Google Test itself
-//                              as a shared library.
-
-// This header defines the following utilities:
-//
-// Macros indicating the current platform (defined to 1 if compiled on
-// the given platform; otherwise undefined):
-//   GTEST_OS_AIX      - IBM AIX
-//   GTEST_OS_CYGWIN   - Cygwin
-//   GTEST_OS_HPUX     - HP-UX
-//   GTEST_OS_LINUX    - Linux
-//     GTEST_OS_LINUX_ANDROID - Google Android
-//   GTEST_OS_MAC      - Mac OS X
-//     GTEST_OS_IOS    - iOS
-//       GTEST_OS_IOS_SIMULATOR - iOS simulator
-//   GTEST_OS_NACL     - Google Native Client (NaCl)
-//   GTEST_OS_OPENBSD  - OpenBSD
-//   GTEST_OS_QNX      - QNX
-//   GTEST_OS_SOLARIS  - Sun Solaris
-//   GTEST_OS_SYMBIAN  - Symbian
-//   GTEST_OS_WINDOWS  - Windows (Desktop, MinGW, or Mobile)
-//     GTEST_OS_WINDOWS_DESKTOP  - Windows Desktop
-//     GTEST_OS_WINDOWS_MINGW    - MinGW
-//     GTEST_OS_WINDOWS_MOBILE   - Windows Mobile
-//   GTEST_OS_ZOS      - z/OS
-//
-// Among the platforms, Cygwin, Linux, Max OS X, and Windows have the
-// most stable support.  Since core members of the Google Test project
-// don't have access to other platforms, support for them may be less
-// stable.  If you notice any problems on your platform, please notify
-// googletestframework@googlegroups.com (patches for fixing them are
-// even more welcome!).
-//
-// Note that it is possible that none of the GTEST_OS_* macros are defined.
-//
-// Macros indicating available Google Test features (defined to 1 if
-// the corresponding feature is supported; otherwise undefined):
-//   GTEST_HAS_COMBINE      - the Combine() function (for value-parameterized
-//                            tests)
-//   GTEST_HAS_DEATH_TEST   - death tests
-//   GTEST_HAS_PARAM_TEST   - value-parameterized tests
-//   GTEST_HAS_TYPED_TEST   - typed tests
-//   GTEST_HAS_TYPED_TEST_P - type-parameterized tests
-//   GTEST_USES_POSIX_RE    - enhanced POSIX regex is used. Do not confuse with
-//                            GTEST_HAS_POSIX_RE (see above) which users can
-//                            define themselves.
-//   GTEST_USES_SIMPLE_RE   - our own simple regex is used;
-//                            the above two are mutually exclusive.
-//   GTEST_CAN_COMPARE_NULL - accepts untyped NULL in EXPECT_EQ().
-//
-// Macros for basic C++ coding:
-//   GTEST_AMBIGUOUS_ELSE_BLOCKER_ - for disabling a gcc warning.
-//   GTEST_ATTRIBUTE_UNUSED_  - declares that a class' instances or a
-//                              variable don't have to be used.
-//   GTEST_DISALLOW_ASSIGN_   - disables operator=.
-//   GTEST_DISALLOW_COPY_AND_ASSIGN_ - disables copy ctor and operator=.
-//   GTEST_MUST_USE_RESULT_   - declares that a function's result must be used.
-//
-// Synchronization:
-//   Mutex, MutexLock, ThreadLocal, GetThreadCount()
-//                  - synchronization primitives.
-//   GTEST_IS_THREADSAFE - defined to 1 to indicate that the above
-//                         synchronization primitives have real implementations
-//                         and Google Test is thread-safe; or 0 otherwise.
-//
-// Template meta programming:
-//   is_pointer     - as in TR1; needed on Symbian and IBM XL C/C++ only.
-//   IteratorTraits - partial implementation of std::iterator_traits, which
-//                    is not available in libCstd when compiled with Sun C++.
-//
-// Smart pointers:
-//   scoped_ptr     - as in TR2.
-//
-// Regular expressions:
-//   RE             - a simple regular expression class using the POSIX
-//                    Extended Regular Expression syntax on UNIX-like
-//                    platforms, or a reduced regular exception syntax on
-//                    other platforms, including Windows.
-//
-// Logging:
-//   GTEST_LOG_()   - logs messages at the specified severity level.
-//   LogToStderr()  - directs all log messages to stderr.
-//   FlushInfoLog() - flushes informational log messages.
-//
-// Stdout and stderr capturing:
-//   CaptureStdout()     - starts capturing stdout.
-//   GetCapturedStdout() - stops capturing stdout and returns the captured
-//                         string.
-//   CaptureStderr()     - starts capturing stderr.
-//   GetCapturedStderr() - stops capturing stderr and returns the captured
-//                         string.
-//
-// Integer types:
-//   TypeWithSize   - maps an integer to a int type.
-//   Int32, UInt32, Int64, UInt64, TimeInMillis
-//                  - integers of known sizes.
-//   BiggestInt     - the biggest signed integer type.
-//
-// Command-line utilities:
-//   GTEST_FLAG()       - references a flag.
-//   GTEST_DECLARE_*()  - declares a flag.
-//   GTEST_DEFINE_*()   - defines a flag.
-//   GetInjectableArgvs() - returns the command line as a vector of strings.
-//
-// Environment variable utilities:
-//   GetEnv()             - gets the value of an environment variable.
-//   BoolFromGTestEnv()   - parses a bool environment variable.
-//   Int32FromGTestEnv()  - parses an Int32 environment variable.
-//   StringFromGTestEnv() - parses a string environment variable.
-
-#include    // for isspace, etc
-#include   // for ptrdiff_t
-#include 
-#include 
-#include 
-#ifndef _WIN32_WCE
-# include 
-# include 
-#endif  // !_WIN32_WCE
-
-#if defined __APPLE__
-# include 
-# include 
-#endif
-
-#include   // NOLINT
-#include   // NOLINT
-#include   // NOLINT
-
-#define GTEST_DEV_EMAIL_ "googletestframework@@googlegroups.com"
-#define GTEST_FLAG_PREFIX_ "gtest_"
-#define GTEST_FLAG_PREFIX_DASH_ "gtest-"
-#define GTEST_FLAG_PREFIX_UPPER_ "GTEST_"
-#define GTEST_NAME_ "Google Test"
-#define GTEST_PROJECT_URL_ "http://code.google.com/p/googletest/"
-
-// Determines the version of gcc that is used to compile this.
-#ifdef __GNUC__
-// 40302 means version 4.3.2.
-# define GTEST_GCC_VER_ \
-    (__GNUC__*10000 + __GNUC_MINOR__*100 + __GNUC_PATCHLEVEL__)
-#endif  // __GNUC__
-
-// Determines the platform on which Google Test is compiled.
-#ifdef __CYGWIN__
-# define GTEST_OS_CYGWIN 1
-#elif defined __SYMBIAN32__
-# define GTEST_OS_SYMBIAN 1
-#elif defined _WIN32
-# define GTEST_OS_WINDOWS 1
-# ifdef _WIN32_WCE
-#  define GTEST_OS_WINDOWS_MOBILE 1
-# elif defined(__MINGW__) || defined(__MINGW32__)
-#  define GTEST_OS_WINDOWS_MINGW 1
-# else
-#  define GTEST_OS_WINDOWS_DESKTOP 1
-# endif  // _WIN32_WCE
-#elif defined __APPLE__
-# define GTEST_OS_MAC 1
-# if TARGET_OS_IPHONE
-#  define GTEST_OS_IOS 1
-#  if TARGET_IPHONE_SIMULATOR
-#   define GTEST_OS_IOS_SIMULATOR 1
-#  endif
-# endif
-#elif defined __linux__
-# define GTEST_OS_LINUX 1
-# if defined __ANDROID__
-#  define GTEST_OS_LINUX_ANDROID 1
-# endif
-#elif defined __MVS__
-# define GTEST_OS_ZOS 1
-#elif defined(__sun) && defined(__SVR4)
-# define GTEST_OS_SOLARIS 1
-#elif defined(_AIX)
-# define GTEST_OS_AIX 1
-#elif defined(__hpux)
-# define GTEST_OS_HPUX 1
-#elif defined __native_client__
-# define GTEST_OS_NACL 1
-#elif defined __OpenBSD__
-# define GTEST_OS_OPENBSD 1
-#elif defined __QNX__
-# define GTEST_OS_QNX 1
-#endif  // __CYGWIN__
-
-#ifndef GTEST_LANG_CXX11
-// gcc and clang define __GXX_EXPERIMENTAL_CXX0X__ when
-// -std={c,gnu}++{0x,11} is passed.  The C++11 standard specifies a
-// value for __cplusplus, and recent versions of clang, gcc, and
-// probably other compilers set that too in C++11 mode.
-# if __GXX_EXPERIMENTAL_CXX0X__ || __cplusplus >= 201103L
-// Compiling in at least C++11 mode.
-#  define GTEST_LANG_CXX11 1
-# else
-#  define GTEST_LANG_CXX11 0
-# endif
-#endif
-
-// Brings in definitions for functions used in the testing::internal::posix
-// namespace (read, write, close, chdir, isatty, stat). We do not currently
-// use them on Windows Mobile.
-#if !GTEST_OS_WINDOWS
-// This assumes that non-Windows OSes provide unistd.h. For OSes where this
-// is not the case, we need to include headers that provide the functions
-// mentioned above.
-# include 
-# include 
-#elif !GTEST_OS_WINDOWS_MOBILE
-# include 
-# include 
-#endif
-
-#if GTEST_OS_LINUX_ANDROID
-// Used to define __ANDROID_API__ matching the target NDK API level.
-#  include   // NOLINT
-#endif
-
-// Defines this to true iff Google Test can use POSIX regular expressions.
-#ifndef GTEST_HAS_POSIX_RE
-# if GTEST_OS_LINUX_ANDROID
-// On Android,  is only available starting with Gingerbread.
-#  define GTEST_HAS_POSIX_RE (__ANDROID_API__ >= 9)
-# else
-#  define GTEST_HAS_POSIX_RE (!GTEST_OS_WINDOWS)
-# endif
-#endif
-
-#if GTEST_HAS_POSIX_RE
-
-// On some platforms,  needs someone to define size_t, and
-// won't compile otherwise.  We can #include it here as we already
-// included , which is guaranteed to define size_t through
-// .
-# include   // NOLINT
-
-# define GTEST_USES_POSIX_RE 1
-
-#elif GTEST_OS_WINDOWS
-
-//  is not available on Windows.  Use our own simple regex
-// implementation instead.
-# define GTEST_USES_SIMPLE_RE 1
-
-#else
-
-//  may not be available on this platform.  Use our own
-// simple regex implementation instead.
-# define GTEST_USES_SIMPLE_RE 1
-
-#endif  // GTEST_HAS_POSIX_RE
-
-#ifndef GTEST_HAS_EXCEPTIONS
-// The user didn't tell us whether exceptions are enabled, so we need
-// to figure it out.
-# if defined(_MSC_VER) || defined(__BORLANDC__)
-// MSVC's and C++Builder's implementations of the STL use the _HAS_EXCEPTIONS
-// macro to enable exceptions, so we'll do the same.
-// Assumes that exceptions are enabled by default.
-#  ifndef _HAS_EXCEPTIONS
-#   define _HAS_EXCEPTIONS 1
-#  endif  // _HAS_EXCEPTIONS
-#  define GTEST_HAS_EXCEPTIONS _HAS_EXCEPTIONS
-# elif defined(__GNUC__) && __EXCEPTIONS
-// gcc defines __EXCEPTIONS to 1 iff exceptions are enabled.
-#  define GTEST_HAS_EXCEPTIONS 1
-# elif defined(__SUNPRO_CC)
-// Sun Pro CC supports exceptions.  However, there is no compile-time way of
-// detecting whether they are enabled or not.  Therefore, we assume that
-// they are enabled unless the user tells us otherwise.
-#  define GTEST_HAS_EXCEPTIONS 1
-# elif defined(__IBMCPP__) && __EXCEPTIONS
-// xlC defines __EXCEPTIONS to 1 iff exceptions are enabled.
-#  define GTEST_HAS_EXCEPTIONS 1
-# elif defined(__HP_aCC)
-// Exception handling is in effect by default in HP aCC compiler. It has to
-// be turned of by +noeh compiler option if desired.
-#  define GTEST_HAS_EXCEPTIONS 1
-# else
-// For other compilers, we assume exceptions are disabled to be
-// conservative.
-#  define GTEST_HAS_EXCEPTIONS 0
-# endif  // defined(_MSC_VER) || defined(__BORLANDC__)
-#endif  // GTEST_HAS_EXCEPTIONS
-
-#if !defined(GTEST_HAS_STD_STRING)
-// Even though we don't use this macro any longer, we keep it in case
-// some clients still depend on it.
-# define GTEST_HAS_STD_STRING 1
-#elif !GTEST_HAS_STD_STRING
-// The user told us that ::std::string isn't available.
-# error "Google Test cannot be used where ::std::string isn't available."
-#endif  // !defined(GTEST_HAS_STD_STRING)
-
-#ifndef GTEST_HAS_GLOBAL_STRING
-// The user didn't tell us whether ::string is available, so we need
-// to figure it out.
-
-# define GTEST_HAS_GLOBAL_STRING 0
-
-#endif  // GTEST_HAS_GLOBAL_STRING
-
-#ifndef GTEST_HAS_STD_WSTRING
-// The user didn't tell us whether ::std::wstring is available, so we need
-// to figure it out.
-// TODO(wan@google.com): uses autoconf to detect whether ::std::wstring
-//   is available.
-
-// Cygwin 1.7 and below doesn't support ::std::wstring.
-// Solaris' libc++ doesn't support it either.  Android has
-// no support for it at least as recent as Froyo (2.2).
-# define GTEST_HAS_STD_WSTRING \
-    (!(GTEST_OS_LINUX_ANDROID || GTEST_OS_CYGWIN || GTEST_OS_SOLARIS))
-
-#endif  // GTEST_HAS_STD_WSTRING
-
-#ifndef GTEST_HAS_GLOBAL_WSTRING
-// The user didn't tell us whether ::wstring is available, so we need
-// to figure it out.
-# define GTEST_HAS_GLOBAL_WSTRING \
-    (GTEST_HAS_STD_WSTRING && GTEST_HAS_GLOBAL_STRING)
-#endif  // GTEST_HAS_GLOBAL_WSTRING
-
-// Determines whether RTTI is available.
-#ifndef GTEST_HAS_RTTI
-// The user didn't tell us whether RTTI is enabled, so we need to
-// figure it out.
-
-# ifdef _MSC_VER
-
-#  ifdef _CPPRTTI  // MSVC defines this macro iff RTTI is enabled.
-#   define GTEST_HAS_RTTI 1
-#  else
-#   define GTEST_HAS_RTTI 0
-#  endif
-
-// Starting with version 4.3.2, gcc defines __GXX_RTTI iff RTTI is enabled.
-# elif defined(__GNUC__) && (GTEST_GCC_VER_ >= 40302)
-
-#  ifdef __GXX_RTTI
-// When building against STLport with the Android NDK and with
-// -frtti -fno-exceptions, the build fails at link time with undefined
-// references to __cxa_bad_typeid. Note sure if STL or toolchain bug,
-// so disable RTTI when detected.
-#   if GTEST_OS_LINUX_ANDROID && defined(_STLPORT_MAJOR) && \
-       !defined(__EXCEPTIONS)
-#    define GTEST_HAS_RTTI 0
-#   else
-#    define GTEST_HAS_RTTI 1
-#   endif  // GTEST_OS_LINUX_ANDROID && __STLPORT_MAJOR && !__EXCEPTIONS
-#  else
-#   define GTEST_HAS_RTTI 0
-#  endif  // __GXX_RTTI
-
-// Clang defines __GXX_RTTI starting with version 3.0, but its manual recommends
-// using has_feature instead. has_feature(cxx_rtti) is supported since 2.7, the
-// first version with C++ support.
-# elif defined(__clang__)
-
-#  define GTEST_HAS_RTTI __has_feature(cxx_rtti)
-
-// Starting with version 9.0 IBM Visual Age defines __RTTI_ALL__ to 1 if
-// both the typeid and dynamic_cast features are present.
-# elif defined(__IBMCPP__) && (__IBMCPP__ >= 900)
-
-#  ifdef __RTTI_ALL__
-#   define GTEST_HAS_RTTI 1
-#  else
-#   define GTEST_HAS_RTTI 0
-#  endif
-
-# else
-
-// For all other compilers, we assume RTTI is enabled.
-#  define GTEST_HAS_RTTI 1
-
-# endif  // _MSC_VER
-
-#endif  // GTEST_HAS_RTTI
-
-// It's this header's responsibility to #include  when RTTI
-// is enabled.
-#if GTEST_HAS_RTTI
-# include 
-#endif
-
-// Determines whether Google Test can use the pthreads library.
-#ifndef GTEST_HAS_PTHREAD
-// The user didn't tell us explicitly, so we assume pthreads support is
-// available on Linux and Mac.
-//
-// To disable threading support in Google Test, add -DGTEST_HAS_PTHREAD=0
-// to your compiler flags.
-# define GTEST_HAS_PTHREAD (GTEST_OS_LINUX || GTEST_OS_MAC || GTEST_OS_HPUX \
-    || GTEST_OS_QNX)
-#endif  // GTEST_HAS_PTHREAD
-
-#if GTEST_HAS_PTHREAD
-// gtest-port.h guarantees to #include  when GTEST_HAS_PTHREAD is
-// true.
-# include   // NOLINT
-
-// For timespec and nanosleep, used below.
-# include   // NOLINT
-#endif
-
-// Determines whether Google Test can use tr1/tuple.  You can define
-// this macro to 0 to prevent Google Test from using tuple (any
-// feature depending on tuple with be disabled in this mode).
-#ifndef GTEST_HAS_TR1_TUPLE
-# if GTEST_OS_LINUX_ANDROID && defined(_STLPORT_MAJOR)
-// STLport, provided with the Android NDK, has neither  or .
-#  define GTEST_HAS_TR1_TUPLE 0
-# else
-// The user didn't tell us not to do it, so we assume it's OK.
-#  define GTEST_HAS_TR1_TUPLE 1
-# endif
-#endif  // GTEST_HAS_TR1_TUPLE
-
-// Determines whether Google Test's own tr1 tuple implementation
-// should be used.
-#ifndef GTEST_USE_OWN_TR1_TUPLE
-// The user didn't tell us, so we need to figure it out.
-
-// We use our own TR1 tuple if we aren't sure the user has an
-// implementation of it already.  At this time, libstdc++ 4.0.0+ and
-// MSVC 2010 are the only mainstream standard libraries that come
-// with a TR1 tuple implementation.  NVIDIA's CUDA NVCC compiler
-// pretends to be GCC by defining __GNUC__ and friends, but cannot
-// compile GCC's tuple implementation.  MSVC 2008 (9.0) provides TR1
-// tuple in a 323 MB Feature Pack download, which we cannot assume the
-// user has.  QNX's QCC compiler is a modified GCC but it doesn't
-// support TR1 tuple.  libc++ only provides std::tuple, in C++11 mode,
-// and it can be used with some compilers that define __GNUC__.
-# if (defined(__GNUC__) && !defined(__CUDACC__) && (GTEST_GCC_VER_ >= 40000) \
-      && !GTEST_OS_QNX && !defined(_LIBCPP_VERSION)) || _MSC_VER >= 1600
-#  define GTEST_ENV_HAS_TR1_TUPLE_ 1
-# endif
-
-// C++11 specifies that  provides std::tuple. Use that if gtest is used
-// in C++11 mode and libstdc++ isn't very old (binaries targeting OS X 10.6
-// can build with clang but need to use gcc4.2's libstdc++).
-# if GTEST_LANG_CXX11 && (!defined(__GLIBCXX__) || __GLIBCXX__ > 20110325)
-#  define GTEST_ENV_HAS_STD_TUPLE_ 1
-# endif
-
-# if GTEST_ENV_HAS_TR1_TUPLE_ || GTEST_ENV_HAS_STD_TUPLE_
-#  define GTEST_USE_OWN_TR1_TUPLE 0
-# else
-#  define GTEST_USE_OWN_TR1_TUPLE 1
-# endif
-
-#endif  // GTEST_USE_OWN_TR1_TUPLE
-
-// To avoid conditional compilation everywhere, we make it
-// gtest-port.h's responsibility to #include the header implementing
-// tr1/tuple.
-#if GTEST_HAS_TR1_TUPLE
-
-# if GTEST_USE_OWN_TR1_TUPLE
-// This file was GENERATED by command:
-//     pump.py gtest-tuple.h.pump
-// DO NOT EDIT BY HAND!!!
-
-// Copyright 2009 Google Inc.
-// All Rights Reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-
-// Implements a subset of TR1 tuple needed by Google Test and Google Mock.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TUPLE_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TUPLE_H_
-
-#include   // For ::std::pair.
-
-// The compiler used in Symbian has a bug that prevents us from declaring the
-// tuple template as a friend (it complains that tuple is redefined).  This
-// hack bypasses the bug by declaring the members that should otherwise be
-// private as public.
-// Sun Studio versions < 12 also have the above bug.
-#if defined(__SYMBIAN32__) || (defined(__SUNPRO_CC) && __SUNPRO_CC < 0x590)
-# define GTEST_DECLARE_TUPLE_AS_FRIEND_ public:
-#else
-# define GTEST_DECLARE_TUPLE_AS_FRIEND_ \
-    template  friend class tuple; \
-   private:
-#endif
-
-// GTEST_n_TUPLE_(T) is the type of an n-tuple.
-#define GTEST_0_TUPLE_(T) tuple<>
-#define GTEST_1_TUPLE_(T) tuple
-#define GTEST_2_TUPLE_(T) tuple
-#define GTEST_3_TUPLE_(T) tuple
-#define GTEST_4_TUPLE_(T) tuple
-#define GTEST_5_TUPLE_(T) tuple
-#define GTEST_6_TUPLE_(T) tuple
-#define GTEST_7_TUPLE_(T) tuple
-#define GTEST_8_TUPLE_(T) tuple
-#define GTEST_9_TUPLE_(T) tuple
-#define GTEST_10_TUPLE_(T) tuple
-
-// GTEST_n_TYPENAMES_(T) declares a list of n typenames.
-#define GTEST_0_TYPENAMES_(T)
-#define GTEST_1_TYPENAMES_(T) typename T##0
-#define GTEST_2_TYPENAMES_(T) typename T##0, typename T##1
-#define GTEST_3_TYPENAMES_(T) typename T##0, typename T##1, typename T##2
-#define GTEST_4_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
-    typename T##3
-#define GTEST_5_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
-    typename T##3, typename T##4
-#define GTEST_6_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
-    typename T##3, typename T##4, typename T##5
-#define GTEST_7_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
-    typename T##3, typename T##4, typename T##5, typename T##6
-#define GTEST_8_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
-    typename T##3, typename T##4, typename T##5, typename T##6, typename T##7
-#define GTEST_9_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
-    typename T##3, typename T##4, typename T##5, typename T##6, \
-    typename T##7, typename T##8
-#define GTEST_10_TYPENAMES_(T) typename T##0, typename T##1, typename T##2, \
-    typename T##3, typename T##4, typename T##5, typename T##6, \
-    typename T##7, typename T##8, typename T##9
-
-// In theory, defining stuff in the ::std namespace is undefined
-// behavior.  We can do this as we are playing the role of a standard
-// library vendor.
-namespace std {
-namespace tr1 {
-
-template 
-class tuple;
-
-// Anything in namespace gtest_internal is Google Test's INTERNAL
-// IMPLEMENTATION DETAIL and MUST NOT BE USED DIRECTLY in user code.
-namespace gtest_internal {
-
-// ByRef::type is T if T is a reference; otherwise it's const T&.
-template 
-struct ByRef { typedef const T& type; };  // NOLINT
-template 
-struct ByRef { typedef T& type; };  // NOLINT
-
-// A handy wrapper for ByRef.
-#define GTEST_BY_REF_(T) typename ::std::tr1::gtest_internal::ByRef::type
-
-// AddRef::type is T if T is a reference; otherwise it's T&.  This
-// is the same as tr1::add_reference::type.
-template 
-struct AddRef { typedef T& type; };  // NOLINT
-template 
-struct AddRef { typedef T& type; };  // NOLINT
-
-// A handy wrapper for AddRef.
-#define GTEST_ADD_REF_(T) typename ::std::tr1::gtest_internal::AddRef::type
-
-// A helper for implementing get().
-template  class Get;
-
-// A helper for implementing tuple_element.  kIndexValid is true
-// iff k < the number of fields in tuple type T.
-template 
-struct TupleElement;
-
-template 
-struct TupleElement {
-  typedef T0 type;
-};
-
-template 
-struct TupleElement {
-  typedef T1 type;
-};
-
-template 
-struct TupleElement {
-  typedef T2 type;
-};
-
-template 
-struct TupleElement {
-  typedef T3 type;
-};
-
-template 
-struct TupleElement {
-  typedef T4 type;
-};
-
-template 
-struct TupleElement {
-  typedef T5 type;
-};
-
-template 
-struct TupleElement {
-  typedef T6 type;
-};
-
-template 
-struct TupleElement {
-  typedef T7 type;
-};
-
-template 
-struct TupleElement {
-  typedef T8 type;
-};
-
-template 
-struct TupleElement {
-  typedef T9 type;
-};
-
-}  // namespace gtest_internal
-
-template <>
-class tuple<> {
- public:
-  tuple() {}
-  tuple(const tuple& /* t */)  {}
-  tuple& operator=(const tuple& /* t */) { return *this; }
-};
-
-template 
-class GTEST_1_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0) : f0_(f0) {}
-
-  tuple(const tuple& t) : f0_(t.f0_) {}
-
-  template 
-  tuple(const GTEST_1_TUPLE_(U)& t) : f0_(t.f0_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_1_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_1_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    return *this;
-  }
-
-  T0 f0_;
-};
-
-template 
-class GTEST_2_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1) : f0_(f0),
-      f1_(f1) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_) {}
-
-  template 
-  tuple(const GTEST_2_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_) {}
-  template 
-  tuple(const ::std::pair& p) : f0_(p.first), f1_(p.second) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_2_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-  template 
-  tuple& operator=(const ::std::pair& p) {
-    f0_ = p.first;
-    f1_ = p.second;
-    return *this;
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_2_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-};
-
-template 
-class GTEST_3_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2) : f0_(f0), f1_(f1), f2_(f2) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_) {}
-
-  template 
-  tuple(const GTEST_3_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_3_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_3_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-};
-
-template 
-class GTEST_4_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_(), f3_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3) : f0_(f0), f1_(f1), f2_(f2),
-      f3_(f3) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_) {}
-
-  template 
-  tuple(const GTEST_4_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
-      f3_(t.f3_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_4_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_4_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    f3_ = t.f3_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-  T3 f3_;
-};
-
-template 
-class GTEST_5_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_(), f3_(), f4_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3,
-      GTEST_BY_REF_(T4) f4) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
-      f4_(t.f4_) {}
-
-  template 
-  tuple(const GTEST_5_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
-      f3_(t.f3_), f4_(t.f4_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_5_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_5_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    f3_ = t.f3_;
-    f4_ = t.f4_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-  T3 f3_;
-  T4 f4_;
-};
-
-template 
-class GTEST_6_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
-      GTEST_BY_REF_(T5) f5) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4),
-      f5_(f5) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
-      f4_(t.f4_), f5_(t.f5_) {}
-
-  template 
-  tuple(const GTEST_6_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
-      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_6_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_6_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    f3_ = t.f3_;
-    f4_ = t.f4_;
-    f5_ = t.f5_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-  T3 f3_;
-  T4 f4_;
-  T5 f5_;
-};
-
-template 
-class GTEST_7_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
-      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6) : f0_(f0), f1_(f1), f2_(f2),
-      f3_(f3), f4_(f4), f5_(f5), f6_(f6) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
-      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_) {}
-
-  template 
-  tuple(const GTEST_7_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
-      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_7_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_7_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    f3_ = t.f3_;
-    f4_ = t.f4_;
-    f5_ = t.f5_;
-    f6_ = t.f6_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-  T3 f3_;
-  T4 f4_;
-  T5 f5_;
-  T6 f6_;
-};
-
-template 
-class GTEST_8_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_(), f7_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
-      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6,
-      GTEST_BY_REF_(T7) f7) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4),
-      f5_(f5), f6_(f6), f7_(f7) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
-      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_) {}
-
-  template 
-  tuple(const GTEST_8_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
-      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_8_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_8_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    f3_ = t.f3_;
-    f4_ = t.f4_;
-    f5_ = t.f5_;
-    f6_ = t.f6_;
-    f7_ = t.f7_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-  T3 f3_;
-  T4 f4_;
-  T5 f5_;
-  T6 f6_;
-  T7 f7_;
-};
-
-template 
-class GTEST_9_TUPLE_(T) {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_(), f7_(), f8_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
-      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6, GTEST_BY_REF_(T7) f7,
-      GTEST_BY_REF_(T8) f8) : f0_(f0), f1_(f1), f2_(f2), f3_(f3), f4_(f4),
-      f5_(f5), f6_(f6), f7_(f7), f8_(f8) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
-      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_) {}
-
-  template 
-  tuple(const GTEST_9_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
-      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_9_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_9_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    f3_ = t.f3_;
-    f4_ = t.f4_;
-    f5_ = t.f5_;
-    f6_ = t.f6_;
-    f7_ = t.f7_;
-    f8_ = t.f8_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-  T3 f3_;
-  T4 f4_;
-  T5 f5_;
-  T6 f6_;
-  T7 f7_;
-  T8 f8_;
-};
-
-template 
-class tuple {
- public:
-  template  friend class gtest_internal::Get;
-
-  tuple() : f0_(), f1_(), f2_(), f3_(), f4_(), f5_(), f6_(), f7_(), f8_(),
-      f9_() {}
-
-  explicit tuple(GTEST_BY_REF_(T0) f0, GTEST_BY_REF_(T1) f1,
-      GTEST_BY_REF_(T2) f2, GTEST_BY_REF_(T3) f3, GTEST_BY_REF_(T4) f4,
-      GTEST_BY_REF_(T5) f5, GTEST_BY_REF_(T6) f6, GTEST_BY_REF_(T7) f7,
-      GTEST_BY_REF_(T8) f8, GTEST_BY_REF_(T9) f9) : f0_(f0), f1_(f1), f2_(f2),
-      f3_(f3), f4_(f4), f5_(f5), f6_(f6), f7_(f7), f8_(f8), f9_(f9) {}
-
-  tuple(const tuple& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_), f3_(t.f3_),
-      f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_), f9_(t.f9_) {}
-
-  template 
-  tuple(const GTEST_10_TUPLE_(U)& t) : f0_(t.f0_), f1_(t.f1_), f2_(t.f2_),
-      f3_(t.f3_), f4_(t.f4_), f5_(t.f5_), f6_(t.f6_), f7_(t.f7_), f8_(t.f8_),
-      f9_(t.f9_) {}
-
-  tuple& operator=(const tuple& t) { return CopyFrom(t); }
-
-  template 
-  tuple& operator=(const GTEST_10_TUPLE_(U)& t) {
-    return CopyFrom(t);
-  }
-
-  GTEST_DECLARE_TUPLE_AS_FRIEND_
-
-  template 
-  tuple& CopyFrom(const GTEST_10_TUPLE_(U)& t) {
-    f0_ = t.f0_;
-    f1_ = t.f1_;
-    f2_ = t.f2_;
-    f3_ = t.f3_;
-    f4_ = t.f4_;
-    f5_ = t.f5_;
-    f6_ = t.f6_;
-    f7_ = t.f7_;
-    f8_ = t.f8_;
-    f9_ = t.f9_;
-    return *this;
-  }
-
-  T0 f0_;
-  T1 f1_;
-  T2 f2_;
-  T3 f3_;
-  T4 f4_;
-  T5 f5_;
-  T6 f6_;
-  T7 f7_;
-  T8 f8_;
-  T9 f9_;
-};
-
-// 6.1.3.2 Tuple creation functions.
-
-// Known limitations: we don't support passing an
-// std::tr1::reference_wrapper to make_tuple().  And we don't
-// implement tie().
-
-inline tuple<> make_tuple() { return tuple<>(); }
-
-template 
-inline GTEST_1_TUPLE_(T) make_tuple(const T0& f0) {
-  return GTEST_1_TUPLE_(T)(f0);
-}
-
-template 
-inline GTEST_2_TUPLE_(T) make_tuple(const T0& f0, const T1& f1) {
-  return GTEST_2_TUPLE_(T)(f0, f1);
-}
-
-template 
-inline GTEST_3_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2) {
-  return GTEST_3_TUPLE_(T)(f0, f1, f2);
-}
-
-template 
-inline GTEST_4_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
-    const T3& f3) {
-  return GTEST_4_TUPLE_(T)(f0, f1, f2, f3);
-}
-
-template 
-inline GTEST_5_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
-    const T3& f3, const T4& f4) {
-  return GTEST_5_TUPLE_(T)(f0, f1, f2, f3, f4);
-}
-
-template 
-inline GTEST_6_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
-    const T3& f3, const T4& f4, const T5& f5) {
-  return GTEST_6_TUPLE_(T)(f0, f1, f2, f3, f4, f5);
-}
-
-template 
-inline GTEST_7_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
-    const T3& f3, const T4& f4, const T5& f5, const T6& f6) {
-  return GTEST_7_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6);
-}
-
-template 
-inline GTEST_8_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
-    const T3& f3, const T4& f4, const T5& f5, const T6& f6, const T7& f7) {
-  return GTEST_8_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6, f7);
-}
-
-template 
-inline GTEST_9_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
-    const T3& f3, const T4& f4, const T5& f5, const T6& f6, const T7& f7,
-    const T8& f8) {
-  return GTEST_9_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6, f7, f8);
-}
-
-template 
-inline GTEST_10_TUPLE_(T) make_tuple(const T0& f0, const T1& f1, const T2& f2,
-    const T3& f3, const T4& f4, const T5& f5, const T6& f6, const T7& f7,
-    const T8& f8, const T9& f9) {
-  return GTEST_10_TUPLE_(T)(f0, f1, f2, f3, f4, f5, f6, f7, f8, f9);
-}
-
-// 6.1.3.3 Tuple helper classes.
-
-template  struct tuple_size;
-
-template 
-struct tuple_size {
-  static const int value = 0;
-};
-
-template 
-struct tuple_size {
-  static const int value = 1;
-};
-
-template 
-struct tuple_size {
-  static const int value = 2;
-};
-
-template 
-struct tuple_size {
-  static const int value = 3;
-};
-
-template 
-struct tuple_size {
-  static const int value = 4;
-};
-
-template 
-struct tuple_size {
-  static const int value = 5;
-};
-
-template 
-struct tuple_size {
-  static const int value = 6;
-};
-
-template 
-struct tuple_size {
-  static const int value = 7;
-};
-
-template 
-struct tuple_size {
-  static const int value = 8;
-};
-
-template 
-struct tuple_size {
-  static const int value = 9;
-};
-
-template 
-struct tuple_size {
-  static const int value = 10;
-};
-
-template 
-struct tuple_element {
-  typedef typename gtest_internal::TupleElement<
-      k < (tuple_size::value), k, Tuple>::type type;
-};
-
-#define GTEST_TUPLE_ELEMENT_(k, Tuple) typename tuple_element::type
-
-// 6.1.3.4 Element access.
-
-namespace gtest_internal {
-
-template <>
-class Get<0> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(0, Tuple))
-  Field(Tuple& t) { return t.f0_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(0, Tuple))
-  ConstField(const Tuple& t) { return t.f0_; }
-};
-
-template <>
-class Get<1> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(1, Tuple))
-  Field(Tuple& t) { return t.f1_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(1, Tuple))
-  ConstField(const Tuple& t) { return t.f1_; }
-};
-
-template <>
-class Get<2> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(2, Tuple))
-  Field(Tuple& t) { return t.f2_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(2, Tuple))
-  ConstField(const Tuple& t) { return t.f2_; }
-};
-
-template <>
-class Get<3> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(3, Tuple))
-  Field(Tuple& t) { return t.f3_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(3, Tuple))
-  ConstField(const Tuple& t) { return t.f3_; }
-};
-
-template <>
-class Get<4> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(4, Tuple))
-  Field(Tuple& t) { return t.f4_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(4, Tuple))
-  ConstField(const Tuple& t) { return t.f4_; }
-};
-
-template <>
-class Get<5> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(5, Tuple))
-  Field(Tuple& t) { return t.f5_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(5, Tuple))
-  ConstField(const Tuple& t) { return t.f5_; }
-};
-
-template <>
-class Get<6> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(6, Tuple))
-  Field(Tuple& t) { return t.f6_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(6, Tuple))
-  ConstField(const Tuple& t) { return t.f6_; }
-};
-
-template <>
-class Get<7> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(7, Tuple))
-  Field(Tuple& t) { return t.f7_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(7, Tuple))
-  ConstField(const Tuple& t) { return t.f7_; }
-};
-
-template <>
-class Get<8> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(8, Tuple))
-  Field(Tuple& t) { return t.f8_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(8, Tuple))
-  ConstField(const Tuple& t) { return t.f8_; }
-};
-
-template <>
-class Get<9> {
- public:
-  template 
-  static GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(9, Tuple))
-  Field(Tuple& t) { return t.f9_; }  // NOLINT
-
-  template 
-  static GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(9, Tuple))
-  ConstField(const Tuple& t) { return t.f9_; }
-};
-
-}  // namespace gtest_internal
-
-template 
-GTEST_ADD_REF_(GTEST_TUPLE_ELEMENT_(k, GTEST_10_TUPLE_(T)))
-get(GTEST_10_TUPLE_(T)& t) {
-  return gtest_internal::Get::Field(t);
-}
-
-template 
-GTEST_BY_REF_(GTEST_TUPLE_ELEMENT_(k,  GTEST_10_TUPLE_(T)))
-get(const GTEST_10_TUPLE_(T)& t) {
-  return gtest_internal::Get::ConstField(t);
-}
-
-// 6.1.3.5 Relational operators
-
-// We only implement == and !=, as we don't have a need for the rest yet.
-
-namespace gtest_internal {
-
-// SameSizeTuplePrefixComparator::Eq(t1, t2) returns true if the
-// first k fields of t1 equals the first k fields of t2.
-// SameSizeTuplePrefixComparator(k1, k2) would be a compiler error if
-// k1 != k2.
-template 
-struct SameSizeTuplePrefixComparator;
-
-template <>
-struct SameSizeTuplePrefixComparator<0, 0> {
-  template 
-  static bool Eq(const Tuple1& /* t1 */, const Tuple2& /* t2 */) {
-    return true;
-  }
-};
-
-template 
-struct SameSizeTuplePrefixComparator {
-  template 
-  static bool Eq(const Tuple1& t1, const Tuple2& t2) {
-    return SameSizeTuplePrefixComparator::Eq(t1, t2) &&
-        ::std::tr1::get(t1) == ::std::tr1::get(t2);
-  }
-};
-
-}  // namespace gtest_internal
-
-template 
-inline bool operator==(const GTEST_10_TUPLE_(T)& t,
-                       const GTEST_10_TUPLE_(U)& u) {
-  return gtest_internal::SameSizeTuplePrefixComparator<
-      tuple_size::value,
-      tuple_size::value>::Eq(t, u);
-}
-
-template 
-inline bool operator!=(const GTEST_10_TUPLE_(T)& t,
-                       const GTEST_10_TUPLE_(U)& u) { return !(t == u); }
-
-// 6.1.4 Pairs.
-// Unimplemented.
-
-}  // namespace tr1
-}  // namespace std
-
-#undef GTEST_0_TUPLE_
-#undef GTEST_1_TUPLE_
-#undef GTEST_2_TUPLE_
-#undef GTEST_3_TUPLE_
-#undef GTEST_4_TUPLE_
-#undef GTEST_5_TUPLE_
-#undef GTEST_6_TUPLE_
-#undef GTEST_7_TUPLE_
-#undef GTEST_8_TUPLE_
-#undef GTEST_9_TUPLE_
-#undef GTEST_10_TUPLE_
-
-#undef GTEST_0_TYPENAMES_
-#undef GTEST_1_TYPENAMES_
-#undef GTEST_2_TYPENAMES_
-#undef GTEST_3_TYPENAMES_
-#undef GTEST_4_TYPENAMES_
-#undef GTEST_5_TYPENAMES_
-#undef GTEST_6_TYPENAMES_
-#undef GTEST_7_TYPENAMES_
-#undef GTEST_8_TYPENAMES_
-#undef GTEST_9_TYPENAMES_
-#undef GTEST_10_TYPENAMES_
-
-#undef GTEST_DECLARE_TUPLE_AS_FRIEND_
-#undef GTEST_BY_REF_
-#undef GTEST_ADD_REF_
-#undef GTEST_TUPLE_ELEMENT_
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TUPLE_H_
-# elif GTEST_ENV_HAS_STD_TUPLE_
-#  include 
-// C++11 puts its tuple into the ::std namespace rather than
-// ::std::tr1.  gtest expects tuple to live in ::std::tr1, so put it there.
-// This causes undefined behavior, but supported compilers react in
-// the way we intend.
-namespace std {
-namespace tr1 {
-using ::std::get;
-using ::std::make_tuple;
-using ::std::tuple;
-using ::std::tuple_element;
-using ::std::tuple_size;
-}
-}
-
-# elif GTEST_OS_SYMBIAN
-
-// On Symbian, BOOST_HAS_TR1_TUPLE causes Boost's TR1 tuple library to
-// use STLport's tuple implementation, which unfortunately doesn't
-// work as the copy of STLport distributed with Symbian is incomplete.
-// By making sure BOOST_HAS_TR1_TUPLE is undefined, we force Boost to
-// use its own tuple implementation.
-#  ifdef BOOST_HAS_TR1_TUPLE
-#   undef BOOST_HAS_TR1_TUPLE
-#  endif  // BOOST_HAS_TR1_TUPLE
-
-// This prevents , which defines
-// BOOST_HAS_TR1_TUPLE, from being #included by Boost's .
-#  define BOOST_TR1_DETAIL_CONFIG_HPP_INCLUDED
-#  include 
-
-# elif defined(__GNUC__) && (GTEST_GCC_VER_ >= 40000)
-// GCC 4.0+ implements tr1/tuple in the  header.  This does
-// not conform to the TR1 spec, which requires the header to be .
-
-#  if !GTEST_HAS_RTTI && GTEST_GCC_VER_ < 40302
-// Until version 4.3.2, gcc has a bug that causes ,
-// which is #included by , to not compile when RTTI is
-// disabled.  _TR1_FUNCTIONAL is the header guard for
-// .  Hence the following #define is a hack to prevent
-//  from being included.
-#   define _TR1_FUNCTIONAL 1
-#   include 
-#   undef _TR1_FUNCTIONAL  // Allows the user to #include
-                        //  if he chooses to.
-#  else
-#   include   // NOLINT
-#  endif  // !GTEST_HAS_RTTI && GTEST_GCC_VER_ < 40302
-
-# else
-// If the compiler is not GCC 4.0+, we assume the user is using a
-// spec-conforming TR1 implementation.
-#  include   // NOLINT
-# endif  // GTEST_USE_OWN_TR1_TUPLE
-
-#endif  // GTEST_HAS_TR1_TUPLE
-
-// Determines whether clone(2) is supported.
-// Usually it will only be available on Linux, excluding
-// Linux on the Itanium architecture.
-// Also see http://linux.die.net/man/2/clone.
-#ifndef GTEST_HAS_CLONE
-// The user didn't tell us, so we need to figure it out.
-
-# if GTEST_OS_LINUX && !defined(__ia64__)
-#  if GTEST_OS_LINUX_ANDROID
-// On Android, clone() is only available on ARM starting with Gingerbread.
-#    if defined(__arm__) && __ANDROID_API__ >= 9
-#     define GTEST_HAS_CLONE 1
-#    else
-#     define GTEST_HAS_CLONE 0
-#    endif
-#  else
-#   define GTEST_HAS_CLONE 1
-#  endif
-# else
-#  define GTEST_HAS_CLONE 0
-# endif  // GTEST_OS_LINUX && !defined(__ia64__)
-
-#endif  // GTEST_HAS_CLONE
-
-// Determines whether to support stream redirection. This is used to test
-// output correctness and to implement death tests.
-#ifndef GTEST_HAS_STREAM_REDIRECTION
-// By default, we assume that stream redirection is supported on all
-// platforms except known mobile ones.
-# if GTEST_OS_WINDOWS_MOBILE || GTEST_OS_SYMBIAN
-#  define GTEST_HAS_STREAM_REDIRECTION 0
-# else
-#  define GTEST_HAS_STREAM_REDIRECTION 1
-# endif  // !GTEST_OS_WINDOWS_MOBILE && !GTEST_OS_SYMBIAN
-#endif  // GTEST_HAS_STREAM_REDIRECTION
-
-// Determines whether to support death tests.
-// Google Test does not support death tests for VC 7.1 and earlier as
-// abort() in a VC 7.1 application compiled as GUI in debug config
-// pops up a dialog window that cannot be suppressed programmatically.
-#if (GTEST_OS_LINUX || GTEST_OS_CYGWIN || GTEST_OS_SOLARIS || \
-     (GTEST_OS_MAC && !GTEST_OS_IOS) || GTEST_OS_IOS_SIMULATOR || \
-     (GTEST_OS_WINDOWS_DESKTOP && _MSC_VER >= 1400) || \
-     GTEST_OS_WINDOWS_MINGW || GTEST_OS_AIX || GTEST_OS_HPUX || \
-     GTEST_OS_OPENBSD || GTEST_OS_QNX)
-# define GTEST_HAS_DEATH_TEST 1
-# include   // NOLINT
-#endif
-
-// We don't support MSVC 7.1 with exceptions disabled now.  Therefore
-// all the compilers we care about are adequate for supporting
-// value-parameterized tests.
-#define GTEST_HAS_PARAM_TEST 1
-
-// Determines whether to support type-driven tests.
-
-// Typed tests need  and variadic macros, which GCC, VC++ 8.0,
-// Sun Pro CC, IBM Visual Age, and HP aCC support.
-#if defined(__GNUC__) || (_MSC_VER >= 1400) || defined(__SUNPRO_CC) || \
-    defined(__IBMCPP__) || defined(__HP_aCC)
-# define GTEST_HAS_TYPED_TEST 1
-# define GTEST_HAS_TYPED_TEST_P 1
-#endif
-
-// Determines whether to support Combine(). This only makes sense when
-// value-parameterized tests are enabled.  The implementation doesn't
-// work on Sun Studio since it doesn't understand templated conversion
-// operators.
-#if GTEST_HAS_PARAM_TEST && GTEST_HAS_TR1_TUPLE && !defined(__SUNPRO_CC)
-# define GTEST_HAS_COMBINE 1
-#endif
-
-// Determines whether the system compiler uses UTF-16 for encoding wide strings.
-#define GTEST_WIDE_STRING_USES_UTF16_ \
-    (GTEST_OS_WINDOWS || GTEST_OS_CYGWIN || GTEST_OS_SYMBIAN || GTEST_OS_AIX)
-
-// Determines whether test results can be streamed to a socket.
-#if GTEST_OS_LINUX
-# define GTEST_CAN_STREAM_RESULTS_ 1
-#endif
-
-// Defines some utility macros.
-
-// The GNU compiler emits a warning if nested "if" statements are followed by
-// an "else" statement and braces are not used to explicitly disambiguate the
-// "else" binding.  This leads to problems with code like:
-//
-//   if (gate)
-//     ASSERT_*(condition) << "Some message";
-//
-// The "switch (0) case 0:" idiom is used to suppress this.
-#ifdef __INTEL_COMPILER
-# define GTEST_AMBIGUOUS_ELSE_BLOCKER_
-#else
-# define GTEST_AMBIGUOUS_ELSE_BLOCKER_ switch (0) case 0: default:  // NOLINT
-#endif
-
-// Use this annotation at the end of a struct/class definition to
-// prevent the compiler from optimizing away instances that are never
-// used.  This is useful when all interesting logic happens inside the
-// c'tor and / or d'tor.  Example:
-//
-//   struct Foo {
-//     Foo() { ... }
-//   } GTEST_ATTRIBUTE_UNUSED_;
-//
-// Also use it after a variable or parameter declaration to tell the
-// compiler the variable/parameter does not have to be used.
-#if defined(__GNUC__) && !defined(COMPILER_ICC)
-# define GTEST_ATTRIBUTE_UNUSED_ __attribute__ ((unused))
-#else
-# define GTEST_ATTRIBUTE_UNUSED_
-#endif
-
-// A macro to disallow operator=
-// This should be used in the private: declarations for a class.
-#define GTEST_DISALLOW_ASSIGN_(type)\
-  void operator=(type const &)
-
-// A macro to disallow copy constructor and operator=
-// This should be used in the private: declarations for a class.
-#define GTEST_DISALLOW_COPY_AND_ASSIGN_(type)\
-  type(type const &);\
-  GTEST_DISALLOW_ASSIGN_(type)
-
-// Tell the compiler to warn about unused return values for functions declared
-// with this macro.  The macro should be used on function declarations
-// following the argument list:
-//
-//   Sprocket* AllocateSprocket() GTEST_MUST_USE_RESULT_;
-#if defined(__GNUC__) && (GTEST_GCC_VER_ >= 30400) && !defined(COMPILER_ICC)
-# define GTEST_MUST_USE_RESULT_ __attribute__ ((warn_unused_result))
-#else
-# define GTEST_MUST_USE_RESULT_
-#endif  // __GNUC__ && (GTEST_GCC_VER_ >= 30400) && !COMPILER_ICC
-
-// Determine whether the compiler supports Microsoft's Structured Exception
-// Handling.  This is supported by several Windows compilers but generally
-// does not exist on any other system.
-#ifndef GTEST_HAS_SEH
-// The user didn't tell us, so we need to figure it out.
-
-# if defined(_MSC_VER) || defined(__BORLANDC__)
-// These two compilers are known to support SEH.
-#  define GTEST_HAS_SEH 1
-# else
-// Assume no SEH.
-#  define GTEST_HAS_SEH 0
-# endif
-
-#endif  // GTEST_HAS_SEH
-
-#ifdef _MSC_VER
-
-# if GTEST_LINKED_AS_SHARED_LIBRARY
-#  define GTEST_API_ __declspec(dllimport)
-# elif GTEST_CREATE_SHARED_LIBRARY
-#  define GTEST_API_ __declspec(dllexport)
-# endif
-
-#endif  // _MSC_VER
-
-#ifndef GTEST_API_
-# define GTEST_API_
-#endif
-
-#ifdef __GNUC__
-// Ask the compiler to never inline a given function.
-# define GTEST_NO_INLINE_ __attribute__((noinline))
-#else
-# define GTEST_NO_INLINE_
-#endif
-
-// _LIBCPP_VERSION is defined by the libc++ library from the LLVM project.
-#if defined(__GLIBCXX__) || defined(_LIBCPP_VERSION)
-# define GTEST_HAS_CXXABI_H_ 1
-#else
-# define GTEST_HAS_CXXABI_H_ 0
-#endif
-
-namespace testing {
-
-class Message;
-
-namespace internal {
-
-// A secret type that Google Test users don't know about.  It has no
-// definition on purpose.  Therefore it's impossible to create a
-// Secret object, which is what we want.
-class Secret;
-
-// The GTEST_COMPILE_ASSERT_ macro can be used to verify that a compile time
-// expression is true. For example, you could use it to verify the
-// size of a static array:
-//
-//   GTEST_COMPILE_ASSERT_(ARRAYSIZE(content_type_names) == CONTENT_NUM_TYPES,
-//                         content_type_names_incorrect_size);
-//
-// or to make sure a struct is smaller than a certain size:
-//
-//   GTEST_COMPILE_ASSERT_(sizeof(foo) < 128, foo_too_large);
-//
-// The second argument to the macro is the name of the variable. If
-// the expression is false, most compilers will issue a warning/error
-// containing the name of the variable.
-
-template 
-struct CompileAssert {
-};
-
-#define GTEST_COMPILE_ASSERT_(expr, msg) \
-  typedef ::testing::internal::CompileAssert<(static_cast(expr))> \
-      msg[static_cast(expr) ? 1 : -1] GTEST_ATTRIBUTE_UNUSED_
-
-// Implementation details of GTEST_COMPILE_ASSERT_:
-//
-// - GTEST_COMPILE_ASSERT_ works by defining an array type that has -1
-//   elements (and thus is invalid) when the expression is false.
-//
-// - The simpler definition
-//
-//    #define GTEST_COMPILE_ASSERT_(expr, msg) typedef char msg[(expr) ? 1 : -1]
-//
-//   does not work, as gcc supports variable-length arrays whose sizes
-//   are determined at run-time (this is gcc's extension and not part
-//   of the C++ standard).  As a result, gcc fails to reject the
-//   following code with the simple definition:
-//
-//     int foo;
-//     GTEST_COMPILE_ASSERT_(foo, msg); // not supposed to compile as foo is
-//                                      // not a compile-time constant.
-//
-// - By using the type CompileAssert<(bool(expr))>, we ensures that
-//   expr is a compile-time constant.  (Template arguments must be
-//   determined at compile-time.)
-//
-// - The outter parentheses in CompileAssert<(bool(expr))> are necessary
-//   to work around a bug in gcc 3.4.4 and 4.0.1.  If we had written
-//
-//     CompileAssert
-//
-//   instead, these compilers will refuse to compile
-//
-//     GTEST_COMPILE_ASSERT_(5 > 0, some_message);
-//
-//   (They seem to think the ">" in "5 > 0" marks the end of the
-//   template argument list.)
-//
-// - The array size is (bool(expr) ? 1 : -1), instead of simply
-//
-//     ((expr) ? 1 : -1).
-//
-//   This is to avoid running into a bug in MS VC 7.1, which
-//   causes ((0.0) ? 1 : -1) to incorrectly evaluate to 1.
-
-// StaticAssertTypeEqHelper is used by StaticAssertTypeEq defined in gtest.h.
-//
-// This template is declared, but intentionally undefined.
-template 
-struct StaticAssertTypeEqHelper;
-
-template 
-struct StaticAssertTypeEqHelper {};
-
-#if GTEST_HAS_GLOBAL_STRING
-typedef ::string string;
-#else
-typedef ::std::string string;
-#endif  // GTEST_HAS_GLOBAL_STRING
-
-#if GTEST_HAS_GLOBAL_WSTRING
-typedef ::wstring wstring;
-#elif GTEST_HAS_STD_WSTRING
-typedef ::std::wstring wstring;
-#endif  // GTEST_HAS_GLOBAL_WSTRING
-
-// A helper for suppressing warnings on constant condition.  It just
-// returns 'condition'.
-GTEST_API_ bool IsTrue(bool condition);
-
-// Defines scoped_ptr.
-
-// This implementation of scoped_ptr is PARTIAL - it only contains
-// enough stuff to satisfy Google Test's need.
-template 
-class scoped_ptr {
- public:
-  typedef T element_type;
-
-  explicit scoped_ptr(T* p = NULL) : ptr_(p) {}
-  ~scoped_ptr() { reset(); }
-
-  T& operator*() const { return *ptr_; }
-  T* operator->() const { return ptr_; }
-  T* get() const { return ptr_; }
-
-  T* release() {
-    T* const ptr = ptr_;
-    ptr_ = NULL;
-    return ptr;
-  }
-
-  void reset(T* p = NULL) {
-    if (p != ptr_) {
-      if (IsTrue(sizeof(T) > 0)) {  // Makes sure T is a complete type.
-        delete ptr_;
-      }
-      ptr_ = p;
-    }
-  }
-
- private:
-  T* ptr_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(scoped_ptr);
-};
-
-// Defines RE.
-
-// A simple C++ wrapper for .  It uses the POSIX Extended
-// Regular Expression syntax.
-class GTEST_API_ RE {
- public:
-  // A copy constructor is required by the Standard to initialize object
-  // references from r-values.
-  RE(const RE& other) { Init(other.pattern()); }
-
-  // Constructs an RE from a string.
-  RE(const ::std::string& regex) { Init(regex.c_str()); }  // NOLINT
-
-#if GTEST_HAS_GLOBAL_STRING
-
-  RE(const ::string& regex) { Init(regex.c_str()); }  // NOLINT
-
-#endif  // GTEST_HAS_GLOBAL_STRING
-
-  RE(const char* regex) { Init(regex); }  // NOLINT
-  ~RE();
-
-  // Returns the string representation of the regex.
-  const char* pattern() const { return pattern_; }
-
-  // FullMatch(str, re) returns true iff regular expression re matches
-  // the entire str.
-  // PartialMatch(str, re) returns true iff regular expression re
-  // matches a substring of str (including str itself).
-  //
-  // TODO(wan@google.com): make FullMatch() and PartialMatch() work
-  // when str contains NUL characters.
-  static bool FullMatch(const ::std::string& str, const RE& re) {
-    return FullMatch(str.c_str(), re);
-  }
-  static bool PartialMatch(const ::std::string& str, const RE& re) {
-    return PartialMatch(str.c_str(), re);
-  }
-
-#if GTEST_HAS_GLOBAL_STRING
-
-  static bool FullMatch(const ::string& str, const RE& re) {
-    return FullMatch(str.c_str(), re);
-  }
-  static bool PartialMatch(const ::string& str, const RE& re) {
-    return PartialMatch(str.c_str(), re);
-  }
-
-#endif  // GTEST_HAS_GLOBAL_STRING
-
-  static bool FullMatch(const char* str, const RE& re);
-  static bool PartialMatch(const char* str, const RE& re);
-
- private:
-  void Init(const char* regex);
-
-  // We use a const char* instead of an std::string, as Google Test used to be
-  // used where std::string is not available.  TODO(wan@google.com): change to
-  // std::string.
-  const char* pattern_;
-  bool is_valid_;
-
-#if GTEST_USES_POSIX_RE
-
-  regex_t full_regex_;     // For FullMatch().
-  regex_t partial_regex_;  // For PartialMatch().
-
-#else  // GTEST_USES_SIMPLE_RE
-
-  const char* full_pattern_;  // For FullMatch();
-
-#endif
-
-  GTEST_DISALLOW_ASSIGN_(RE);
-};
-
-// Formats a source file path and a line number as they would appear
-// in an error message from the compiler used to compile this code.
-GTEST_API_ ::std::string FormatFileLocation(const char* file, int line);
-
-// Formats a file location for compiler-independent XML output.
-// Although this function is not platform dependent, we put it next to
-// FormatFileLocation in order to contrast the two functions.
-GTEST_API_ ::std::string FormatCompilerIndependentFileLocation(const char* file,
-                                                               int line);
-
-// Defines logging utilities:
-//   GTEST_LOG_(severity) - logs messages at the specified severity level. The
-//                          message itself is streamed into the macro.
-//   LogToStderr()  - directs all log messages to stderr.
-//   FlushInfoLog() - flushes informational log messages.
-
-enum GTestLogSeverity {
-  GTEST_INFO,
-  GTEST_WARNING,
-  GTEST_ERROR,
-  GTEST_FATAL
-};
-
-// Formats log entry severity, provides a stream object for streaming the
-// log message, and terminates the message with a newline when going out of
-// scope.
-class GTEST_API_ GTestLog {
- public:
-  GTestLog(GTestLogSeverity severity, const char* file, int line);
-
-  // Flushes the buffers and, if severity is GTEST_FATAL, aborts the program.
-  ~GTestLog();
-
-  ::std::ostream& GetStream() { return ::std::cerr; }
-
- private:
-  const GTestLogSeverity severity_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(GTestLog);
-};
-
-#define GTEST_LOG_(severity) \
-    ::testing::internal::GTestLog(::testing::internal::GTEST_##severity, \
-                                  __FILE__, __LINE__).GetStream()
-
-inline void LogToStderr() {}
-inline void FlushInfoLog() { fflush(NULL); }
-
-// INTERNAL IMPLEMENTATION - DO NOT USE.
-//
-// GTEST_CHECK_ is an all-mode assert. It aborts the program if the condition
-// is not satisfied.
-//  Synopsys:
-//    GTEST_CHECK_(boolean_condition);
-//     or
-//    GTEST_CHECK_(boolean_condition) << "Additional message";
-//
-//    This checks the condition and if the condition is not satisfied
-//    it prints message about the condition violation, including the
-//    condition itself, plus additional message streamed into it, if any,
-//    and then it aborts the program. It aborts the program irrespective of
-//    whether it is built in the debug mode or not.
-#define GTEST_CHECK_(condition) \
-    GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-    if (::testing::internal::IsTrue(condition)) \
-      ; \
-    else \
-      GTEST_LOG_(FATAL) << "Condition " #condition " failed. "
-
-// An all-mode assert to verify that the given POSIX-style function
-// call returns 0 (indicating success).  Known limitation: this
-// doesn't expand to a balanced 'if' statement, so enclose the macro
-// in {} if you need to use it as the only statement in an 'if'
-// branch.
-#define GTEST_CHECK_POSIX_SUCCESS_(posix_call) \
-  if (const int gtest_error = (posix_call)) \
-    GTEST_LOG_(FATAL) << #posix_call << "failed with error " \
-                      << gtest_error
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Use ImplicitCast_ as a safe version of static_cast for upcasting in
-// the type hierarchy (e.g. casting a Foo* to a SuperclassOfFoo* or a
-// const Foo*).  When you use ImplicitCast_, the compiler checks that
-// the cast is safe.  Such explicit ImplicitCast_s are necessary in
-// surprisingly many situations where C++ demands an exact type match
-// instead of an argument type convertable to a target type.
-//
-// The syntax for using ImplicitCast_ is the same as for static_cast:
-//
-//   ImplicitCast_(expr)
-//
-// ImplicitCast_ would have been part of the C++ standard library,
-// but the proposal was submitted too late.  It will probably make
-// its way into the language in the future.
-//
-// This relatively ugly name is intentional. It prevents clashes with
-// similar functions users may have (e.g., implicit_cast). The internal
-// namespace alone is not enough because the function can be found by ADL.
-template
-inline To ImplicitCast_(To x) { return x; }
-
-// When you upcast (that is, cast a pointer from type Foo to type
-// SuperclassOfFoo), it's fine to use ImplicitCast_<>, since upcasts
-// always succeed.  When you downcast (that is, cast a pointer from
-// type Foo to type SubclassOfFoo), static_cast<> isn't safe, because
-// how do you know the pointer is really of type SubclassOfFoo?  It
-// could be a bare Foo, or of type DifferentSubclassOfFoo.  Thus,
-// when you downcast, you should use this macro.  In debug mode, we
-// use dynamic_cast<> to double-check the downcast is legal (we die
-// if it's not).  In normal mode, we do the efficient static_cast<>
-// instead.  Thus, it's important to test in debug mode to make sure
-// the cast is legal!
-//    This is the only place in the code we should use dynamic_cast<>.
-// In particular, you SHOULDN'T be using dynamic_cast<> in order to
-// do RTTI (eg code like this:
-//    if (dynamic_cast(foo)) HandleASubclass1Object(foo);
-//    if (dynamic_cast(foo)) HandleASubclass2Object(foo);
-// You should design the code some other way not to need this.
-//
-// This relatively ugly name is intentional. It prevents clashes with
-// similar functions users may have (e.g., down_cast). The internal
-// namespace alone is not enough because the function can be found by ADL.
-template  // use like this: DownCast_(foo);
-inline To DownCast_(From* f) {  // so we only accept pointers
-  // Ensures that To is a sub-type of From *.  This test is here only
-  // for compile-time type checking, and has no overhead in an
-  // optimized build at run-time, as it will be optimized away
-  // completely.
-  if (false) {
-    const To to = NULL;
-    ::testing::internal::ImplicitCast_(to);
-  }
-
-#if GTEST_HAS_RTTI
-  // RTTI: debug mode only!
-  GTEST_CHECK_(f == NULL || dynamic_cast(f) != NULL);
-#endif
-  return static_cast(f);
-}
-
-// Downcasts the pointer of type Base to Derived.
-// Derived must be a subclass of Base. The parameter MUST
-// point to a class of type Derived, not any subclass of it.
-// When RTTI is available, the function performs a runtime
-// check to enforce this.
-template 
-Derived* CheckedDowncastToActualType(Base* base) {
-#if GTEST_HAS_RTTI
-  GTEST_CHECK_(typeid(*base) == typeid(Derived));
-  return dynamic_cast(base);  // NOLINT
-#else
-  return static_cast(base);  // Poor man's downcast.
-#endif
-}
-
-#if GTEST_HAS_STREAM_REDIRECTION
-
-// Defines the stderr capturer:
-//   CaptureStdout     - starts capturing stdout.
-//   GetCapturedStdout - stops capturing stdout and returns the captured string.
-//   CaptureStderr     - starts capturing stderr.
-//   GetCapturedStderr - stops capturing stderr and returns the captured string.
-//
-GTEST_API_ void CaptureStdout();
-GTEST_API_ std::string GetCapturedStdout();
-GTEST_API_ void CaptureStderr();
-GTEST_API_ std::string GetCapturedStderr();
-
-#endif  // GTEST_HAS_STREAM_REDIRECTION
-
-
-#if GTEST_HAS_DEATH_TEST
-
-const ::std::vector& GetInjectableArgvs();
-void SetInjectableArgvs(const ::std::vector*
-                             new_argvs);
-
-// A copy of all command line arguments.  Set by InitGoogleTest().
-extern ::std::vector g_argvs;
-
-#endif  // GTEST_HAS_DEATH_TEST
-
-// Defines synchronization primitives.
-
-#if GTEST_HAS_PTHREAD
-
-// Sleeps for (roughly) n milli-seconds.  This function is only for
-// testing Google Test's own constructs.  Don't use it in user tests,
-// either directly or indirectly.
-inline void SleepMilliseconds(int n) {
-  const timespec time = {
-    0,                  // 0 seconds.
-    n * 1000L * 1000L,  // And n ms.
-  };
-  nanosleep(&time, NULL);
-}
-
-// Allows a controller thread to pause execution of newly created
-// threads until notified.  Instances of this class must be created
-// and destroyed in the controller thread.
-//
-// This class is only for testing Google Test's own constructs. Do not
-// use it in user tests, either directly or indirectly.
-class Notification {
- public:
-  Notification() : notified_(false) {
-    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_init(&mutex_, NULL));
-  }
-  ~Notification() {
-    pthread_mutex_destroy(&mutex_);
-  }
-
-  // Notifies all threads created with this notification to start. Must
-  // be called from the controller thread.
-  void Notify() {
-    pthread_mutex_lock(&mutex_);
-    notified_ = true;
-    pthread_mutex_unlock(&mutex_);
-  }
-
-  // Blocks until the controller thread notifies. Must be called from a test
-  // thread.
-  void WaitForNotification() {
-    for (;;) {
-      pthread_mutex_lock(&mutex_);
-      const bool notified = notified_;
-      pthread_mutex_unlock(&mutex_);
-      if (notified)
-        break;
-      SleepMilliseconds(10);
-    }
-  }
-
- private:
-  pthread_mutex_t mutex_;
-  bool notified_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(Notification);
-};
-
-// As a C-function, ThreadFuncWithCLinkage cannot be templated itself.
-// Consequently, it cannot select a correct instantiation of ThreadWithParam
-// in order to call its Run(). Introducing ThreadWithParamBase as a
-// non-templated base class for ThreadWithParam allows us to bypass this
-// problem.
-class ThreadWithParamBase {
- public:
-  virtual ~ThreadWithParamBase() {}
-  virtual void Run() = 0;
-};
-
-// pthread_create() accepts a pointer to a function type with the C linkage.
-// According to the Standard (7.5/1), function types with different linkages
-// are different even if they are otherwise identical.  Some compilers (for
-// example, SunStudio) treat them as different types.  Since class methods
-// cannot be defined with C-linkage we need to define a free C-function to
-// pass into pthread_create().
-extern "C" inline void* ThreadFuncWithCLinkage(void* thread) {
-  static_cast(thread)->Run();
-  return NULL;
-}
-
-// Helper class for testing Google Test's multi-threading constructs.
-// To use it, write:
-//
-//   void ThreadFunc(int param) { /* Do things with param */ }
-//   Notification thread_can_start;
-//   ...
-//   // The thread_can_start parameter is optional; you can supply NULL.
-//   ThreadWithParam thread(&ThreadFunc, 5, &thread_can_start);
-//   thread_can_start.Notify();
-//
-// These classes are only for testing Google Test's own constructs. Do
-// not use them in user tests, either directly or indirectly.
-template 
-class ThreadWithParam : public ThreadWithParamBase {
- public:
-  typedef void (*UserThreadFunc)(T);
-
-  ThreadWithParam(
-      UserThreadFunc func, T param, Notification* thread_can_start)
-      : func_(func),
-        param_(param),
-        thread_can_start_(thread_can_start),
-        finished_(false) {
-    ThreadWithParamBase* const base = this;
-    // The thread can be created only after all fields except thread_
-    // have been initialized.
-    GTEST_CHECK_POSIX_SUCCESS_(
-        pthread_create(&thread_, 0, &ThreadFuncWithCLinkage, base));
-  }
-  ~ThreadWithParam() { Join(); }
-
-  void Join() {
-    if (!finished_) {
-      GTEST_CHECK_POSIX_SUCCESS_(pthread_join(thread_, 0));
-      finished_ = true;
-    }
-  }
-
-  virtual void Run() {
-    if (thread_can_start_ != NULL)
-      thread_can_start_->WaitForNotification();
-    func_(param_);
-  }
-
- private:
-  const UserThreadFunc func_;  // User-supplied thread function.
-  const T param_;  // User-supplied parameter to the thread function.
-  // When non-NULL, used to block execution until the controller thread
-  // notifies.
-  Notification* const thread_can_start_;
-  bool finished_;  // true iff we know that the thread function has finished.
-  pthread_t thread_;  // The native thread object.
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ThreadWithParam);
-};
-
-// MutexBase and Mutex implement mutex on pthreads-based platforms. They
-// are used in conjunction with class MutexLock:
-//
-//   Mutex mutex;
-//   ...
-//   MutexLock lock(&mutex);  // Acquires the mutex and releases it at the end
-//                            // of the current scope.
-//
-// MutexBase implements behavior for both statically and dynamically
-// allocated mutexes.  Do not use MutexBase directly.  Instead, write
-// the following to define a static mutex:
-//
-//   GTEST_DEFINE_STATIC_MUTEX_(g_some_mutex);
-//
-// You can forward declare a static mutex like this:
-//
-//   GTEST_DECLARE_STATIC_MUTEX_(g_some_mutex);
-//
-// To create a dynamic mutex, just define an object of type Mutex.
-class MutexBase {
- public:
-  // Acquires this mutex.
-  void Lock() {
-    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_lock(&mutex_));
-    owner_ = pthread_self();
-    has_owner_ = true;
-  }
-
-  // Releases this mutex.
-  void Unlock() {
-    // Since the lock is being released the owner_ field should no longer be
-    // considered valid. We don't protect writing to has_owner_ here, as it's
-    // the caller's responsibility to ensure that the current thread holds the
-    // mutex when this is called.
-    has_owner_ = false;
-    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_unlock(&mutex_));
-  }
-
-  // Does nothing if the current thread holds the mutex. Otherwise, crashes
-  // with high probability.
-  void AssertHeld() const {
-    GTEST_CHECK_(has_owner_ && pthread_equal(owner_, pthread_self()))
-        << "The current thread is not holding the mutex @" << this;
-  }
-
-  // A static mutex may be used before main() is entered.  It may even
-  // be used before the dynamic initialization stage.  Therefore we
-  // must be able to initialize a static mutex object at link time.
-  // This means MutexBase has to be a POD and its member variables
-  // have to be public.
- public:
-  pthread_mutex_t mutex_;  // The underlying pthread mutex.
-  // has_owner_ indicates whether the owner_ field below contains a valid thread
-  // ID and is therefore safe to inspect (e.g., to use in pthread_equal()). All
-  // accesses to the owner_ field should be protected by a check of this field.
-  // An alternative might be to memset() owner_ to all zeros, but there's no
-  // guarantee that a zero'd pthread_t is necessarily invalid or even different
-  // from pthread_self().
-  bool has_owner_;
-  pthread_t owner_;  // The thread holding the mutex.
-};
-
-// Forward-declares a static mutex.
-# define GTEST_DECLARE_STATIC_MUTEX_(mutex) \
-    extern ::testing::internal::MutexBase mutex
-
-// Defines and statically (i.e. at link time) initializes a static mutex.
-// The initialization list here does not explicitly initialize each field,
-// instead relying on default initialization for the unspecified fields. In
-// particular, the owner_ field (a pthread_t) is not explicitly initialized.
-// This allows initialization to work whether pthread_t is a scalar or struct.
-// The flag -Wmissing-field-initializers must not be specified for this to work.
-# define GTEST_DEFINE_STATIC_MUTEX_(mutex) \
-    ::testing::internal::MutexBase mutex = { PTHREAD_MUTEX_INITIALIZER, false }
-
-// The Mutex class can only be used for mutexes created at runtime. It
-// shares its API with MutexBase otherwise.
-class Mutex : public MutexBase {
- public:
-  Mutex() {
-    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_init(&mutex_, NULL));
-    has_owner_ = false;
-  }
-  ~Mutex() {
-    GTEST_CHECK_POSIX_SUCCESS_(pthread_mutex_destroy(&mutex_));
-  }
-
- private:
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(Mutex);
-};
-
-// We cannot name this class MutexLock as the ctor declaration would
-// conflict with a macro named MutexLock, which is defined on some
-// platforms.  Hence the typedef trick below.
-class GTestMutexLock {
- public:
-  explicit GTestMutexLock(MutexBase* mutex)
-      : mutex_(mutex) { mutex_->Lock(); }
-
-  ~GTestMutexLock() { mutex_->Unlock(); }
-
- private:
-  MutexBase* const mutex_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(GTestMutexLock);
-};
-
-typedef GTestMutexLock MutexLock;
-
-// Helpers for ThreadLocal.
-
-// pthread_key_create() requires DeleteThreadLocalValue() to have
-// C-linkage.  Therefore it cannot be templatized to access
-// ThreadLocal.  Hence the need for class
-// ThreadLocalValueHolderBase.
-class ThreadLocalValueHolderBase {
- public:
-  virtual ~ThreadLocalValueHolderBase() {}
-};
-
-// Called by pthread to delete thread-local data stored by
-// pthread_setspecific().
-extern "C" inline void DeleteThreadLocalValue(void* value_holder) {
-  delete static_cast(value_holder);
-}
-
-// Implements thread-local storage on pthreads-based systems.
-//
-//   // Thread 1
-//   ThreadLocal tl(100);  // 100 is the default value for each thread.
-//
-//   // Thread 2
-//   tl.set(150);  // Changes the value for thread 2 only.
-//   EXPECT_EQ(150, tl.get());
-//
-//   // Thread 1
-//   EXPECT_EQ(100, tl.get());  // In thread 1, tl has the original value.
-//   tl.set(200);
-//   EXPECT_EQ(200, tl.get());
-//
-// The template type argument T must have a public copy constructor.
-// In addition, the default ThreadLocal constructor requires T to have
-// a public default constructor.
-//
-// An object managed for a thread by a ThreadLocal instance is deleted
-// when the thread exits.  Or, if the ThreadLocal instance dies in
-// that thread, when the ThreadLocal dies.  It's the user's
-// responsibility to ensure that all other threads using a ThreadLocal
-// have exited when it dies, or the per-thread objects for those
-// threads will not be deleted.
-//
-// Google Test only uses global ThreadLocal objects.  That means they
-// will die after main() has returned.  Therefore, no per-thread
-// object managed by Google Test will be leaked as long as all threads
-// using Google Test have exited when main() returns.
-template 
-class ThreadLocal {
- public:
-  ThreadLocal() : key_(CreateKey()),
-                  default_() {}
-  explicit ThreadLocal(const T& value) : key_(CreateKey()),
-                                         default_(value) {}
-
-  ~ThreadLocal() {
-    // Destroys the managed object for the current thread, if any.
-    DeleteThreadLocalValue(pthread_getspecific(key_));
-
-    // Releases resources associated with the key.  This will *not*
-    // delete managed objects for other threads.
-    GTEST_CHECK_POSIX_SUCCESS_(pthread_key_delete(key_));
-  }
-
-  T* pointer() { return GetOrCreateValue(); }
-  const T* pointer() const { return GetOrCreateValue(); }
-  const T& get() const { return *pointer(); }
-  void set(const T& value) { *pointer() = value; }
-
- private:
-  // Holds a value of type T.
-  class ValueHolder : public ThreadLocalValueHolderBase {
-   public:
-    explicit ValueHolder(const T& value) : value_(value) {}
-
-    T* pointer() { return &value_; }
-
-   private:
-    T value_;
-    GTEST_DISALLOW_COPY_AND_ASSIGN_(ValueHolder);
-  };
-
-  static pthread_key_t CreateKey() {
-    pthread_key_t key;
-    // When a thread exits, DeleteThreadLocalValue() will be called on
-    // the object managed for that thread.
-    GTEST_CHECK_POSIX_SUCCESS_(
-        pthread_key_create(&key, &DeleteThreadLocalValue));
-    return key;
-  }
-
-  T* GetOrCreateValue() const {
-    ThreadLocalValueHolderBase* const holder =
-        static_cast(pthread_getspecific(key_));
-    if (holder != NULL) {
-      return CheckedDowncastToActualType(holder)->pointer();
-    }
-
-    ValueHolder* const new_holder = new ValueHolder(default_);
-    ThreadLocalValueHolderBase* const holder_base = new_holder;
-    GTEST_CHECK_POSIX_SUCCESS_(pthread_setspecific(key_, holder_base));
-    return new_holder->pointer();
-  }
-
-  // A key pthreads uses for looking up per-thread values.
-  const pthread_key_t key_;
-  const T default_;  // The default value for each thread.
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ThreadLocal);
-};
-
-# define GTEST_IS_THREADSAFE 1
-
-#else  // GTEST_HAS_PTHREAD
-
-// A dummy implementation of synchronization primitives (mutex, lock,
-// and thread-local variable).  Necessary for compiling Google Test where
-// mutex is not supported - using Google Test in multiple threads is not
-// supported on such platforms.
-
-class Mutex {
- public:
-  Mutex() {}
-  void Lock() {}
-  void Unlock() {}
-  void AssertHeld() const {}
-};
-
-# define GTEST_DECLARE_STATIC_MUTEX_(mutex) \
-  extern ::testing::internal::Mutex mutex
-
-# define GTEST_DEFINE_STATIC_MUTEX_(mutex) ::testing::internal::Mutex mutex
-
-class GTestMutexLock {
- public:
-  explicit GTestMutexLock(Mutex*) {}  // NOLINT
-};
-
-typedef GTestMutexLock MutexLock;
-
-template 
-class ThreadLocal {
- public:
-  ThreadLocal() : value_() {}
-  explicit ThreadLocal(const T& value) : value_(value) {}
-  T* pointer() { return &value_; }
-  const T* pointer() const { return &value_; }
-  const T& get() const { return value_; }
-  void set(const T& value) { value_ = value; }
- private:
-  T value_;
-};
-
-// The above synchronization primitives have dummy implementations.
-// Therefore Google Test is not thread-safe.
-# define GTEST_IS_THREADSAFE 0
-
-#endif  // GTEST_HAS_PTHREAD
-
-// Returns the number of threads running in the process, or 0 to indicate that
-// we cannot detect it.
-GTEST_API_ size_t GetThreadCount();
-
-// Passing non-POD classes through ellipsis (...) crashes the ARM
-// compiler and generates a warning in Sun Studio.  The Nokia Symbian
-// and the IBM XL C/C++ compiler try to instantiate a copy constructor
-// for objects passed through ellipsis (...), failing for uncopyable
-// objects.  We define this to ensure that only POD is passed through
-// ellipsis on these systems.
-#if defined(__SYMBIAN32__) || defined(__IBMCPP__) || defined(__SUNPRO_CC)
-// We lose support for NULL detection where the compiler doesn't like
-// passing non-POD classes through ellipsis (...).
-# define GTEST_ELLIPSIS_NEEDS_POD_ 1
-#else
-# define GTEST_CAN_COMPARE_NULL 1
-#endif
-
-// The Nokia Symbian and IBM XL C/C++ compilers cannot decide between
-// const T& and const T* in a function template.  These compilers
-// _can_ decide between class template specializations for T and T*,
-// so a tr1::type_traits-like is_pointer works.
-#if defined(__SYMBIAN32__) || defined(__IBMCPP__)
-# define GTEST_NEEDS_IS_POINTER_ 1
-#endif
-
-template 
-struct bool_constant {
-  typedef bool_constant type;
-  static const bool value = bool_value;
-};
-template  const bool bool_constant::value;
-
-typedef bool_constant false_type;
-typedef bool_constant true_type;
-
-template 
-struct is_pointer : public false_type {};
-
-template 
-struct is_pointer : public true_type {};
-
-template 
-struct IteratorTraits {
-  typedef typename Iterator::value_type value_type;
-};
-
-template 
-struct IteratorTraits {
-  typedef T value_type;
-};
-
-template 
-struct IteratorTraits {
-  typedef T value_type;
-};
-
-#if GTEST_OS_WINDOWS
-# define GTEST_PATH_SEP_ "\\"
-# define GTEST_HAS_ALT_PATH_SEP_ 1
-// The biggest signed integer type the compiler supports.
-typedef __int64 BiggestInt;
-#else
-# define GTEST_PATH_SEP_ "/"
-# define GTEST_HAS_ALT_PATH_SEP_ 0
-typedef long long BiggestInt;  // NOLINT
-#endif  // GTEST_OS_WINDOWS
-
-// Utilities for char.
-
-// isspace(int ch) and friends accept an unsigned char or EOF.  char
-// may be signed, depending on the compiler (or compiler flags).
-// Therefore we need to cast a char to unsigned char before calling
-// isspace(), etc.
-
-inline bool IsAlpha(char ch) {
-  return isalpha(static_cast(ch)) != 0;
-}
-inline bool IsAlNum(char ch) {
-  return isalnum(static_cast(ch)) != 0;
-}
-inline bool IsDigit(char ch) {
-  return isdigit(static_cast(ch)) != 0;
-}
-inline bool IsLower(char ch) {
-  return islower(static_cast(ch)) != 0;
-}
-inline bool IsSpace(char ch) {
-  return isspace(static_cast(ch)) != 0;
-}
-inline bool IsUpper(char ch) {
-  return isupper(static_cast(ch)) != 0;
-}
-inline bool IsXDigit(char ch) {
-  return isxdigit(static_cast(ch)) != 0;
-}
-inline bool IsXDigit(wchar_t ch) {
-  const unsigned char low_byte = static_cast(ch);
-  return ch == low_byte && isxdigit(low_byte) != 0;
-}
-
-inline char ToLower(char ch) {
-  return static_cast(tolower(static_cast(ch)));
-}
-inline char ToUpper(char ch) {
-  return static_cast(toupper(static_cast(ch)));
-}
-
-// The testing::internal::posix namespace holds wrappers for common
-// POSIX functions.  These wrappers hide the differences between
-// Windows/MSVC and POSIX systems.  Since some compilers define these
-// standard functions as macros, the wrapper cannot have the same name
-// as the wrapped function.
-
-namespace posix {
-
-// Functions with a different name on Windows.
-
-#if GTEST_OS_WINDOWS
-
-typedef struct _stat StatStruct;
-
-# ifdef __BORLANDC__
-inline int IsATTY(int fd) { return isatty(fd); }
-inline int StrCaseCmp(const char* s1, const char* s2) {
-  return stricmp(s1, s2);
-}
-inline char* StrDup(const char* src) { return strdup(src); }
-# else  // !__BORLANDC__
-#  if GTEST_OS_WINDOWS_MOBILE
-inline int IsATTY(int /* fd */) { return 0; }
-#  else
-inline int IsATTY(int fd) { return _isatty(fd); }
-#  endif  // GTEST_OS_WINDOWS_MOBILE
-inline int StrCaseCmp(const char* s1, const char* s2) {
-  return _stricmp(s1, s2);
-}
-inline char* StrDup(const char* src) { return _strdup(src); }
-# endif  // __BORLANDC__
-
-# if GTEST_OS_WINDOWS_MOBILE
-inline int FileNo(FILE* file) { return reinterpret_cast(_fileno(file)); }
-// Stat(), RmDir(), and IsDir() are not needed on Windows CE at this
-// time and thus not defined there.
-# else
-inline int FileNo(FILE* file) { return _fileno(file); }
-inline int Stat(const char* path, StatStruct* buf) { return _stat(path, buf); }
-inline int RmDir(const char* dir) { return _rmdir(dir); }
-inline bool IsDir(const StatStruct& st) {
-  return (_S_IFDIR & st.st_mode) != 0;
-}
-# endif  // GTEST_OS_WINDOWS_MOBILE
-
-#else
-
-typedef struct stat StatStruct;
-
-inline int FileNo(FILE* file) { return fileno(file); }
-inline int IsATTY(int fd) { return isatty(fd); }
-inline int Stat(const char* path, StatStruct* buf) { return stat(path, buf); }
-inline int StrCaseCmp(const char* s1, const char* s2) {
-  return strcasecmp(s1, s2);
-}
-inline char* StrDup(const char* src) { return strdup(src); }
-inline int RmDir(const char* dir) { return rmdir(dir); }
-inline bool IsDir(const StatStruct& st) { return S_ISDIR(st.st_mode); }
-
-#endif  // GTEST_OS_WINDOWS
-
-// Functions deprecated by MSVC 8.0.
-
-#ifdef _MSC_VER
-// Temporarily disable warning 4996 (deprecated function).
-# pragma warning(push)
-# pragma warning(disable:4996)
-#endif
-
-inline const char* StrNCpy(char* dest, const char* src, size_t n) {
-  return strncpy(dest, src, n);
-}
-
-// ChDir(), FReopen(), FDOpen(), Read(), Write(), Close(), and
-// StrError() aren't needed on Windows CE at this time and thus not
-// defined there.
-
-#if !GTEST_OS_WINDOWS_MOBILE
-inline int ChDir(const char* dir) { return chdir(dir); }
-#endif
-inline FILE* FOpen(const char* path, const char* mode) {
-  return fopen(path, mode);
-}
-#if !GTEST_OS_WINDOWS_MOBILE
-inline FILE *FReopen(const char* path, const char* mode, FILE* stream) {
-  return freopen(path, mode, stream);
-}
-inline FILE* FDOpen(int fd, const char* mode) { return fdopen(fd, mode); }
-#endif
-inline int FClose(FILE* fp) { return fclose(fp); }
-#if !GTEST_OS_WINDOWS_MOBILE
-inline int Read(int fd, void* buf, unsigned int count) {
-  return static_cast(read(fd, buf, count));
-}
-inline int Write(int fd, const void* buf, unsigned int count) {
-  return static_cast(write(fd, buf, count));
-}
-inline int Close(int fd) { return close(fd); }
-inline const char* StrError(int errnum) { return strerror(errnum); }
-#endif
-inline const char* GetEnv(const char* name) {
-#if GTEST_OS_WINDOWS_MOBILE
-  // We are on Windows CE, which has no environment variables.
-  return NULL;
-#elif defined(__BORLANDC__) || defined(__SunOS_5_8) || defined(__SunOS_5_9)
-  // Environment variables which we programmatically clear will be set to the
-  // empty string rather than unset (NULL).  Handle that case.
-  const char* const env = getenv(name);
-  return (env != NULL && env[0] != '\0') ? env : NULL;
-#else
-  return getenv(name);
-#endif
-}
-
-#ifdef _MSC_VER
-# pragma warning(pop)  // Restores the warning state.
-#endif
-
-#if GTEST_OS_WINDOWS_MOBILE
-// Windows CE has no C library. The abort() function is used in
-// several places in Google Test. This implementation provides a reasonable
-// imitation of standard behaviour.
-void Abort();
-#else
-inline void Abort() { abort(); }
-#endif  // GTEST_OS_WINDOWS_MOBILE
-
-}  // namespace posix
-
-// MSVC "deprecates" snprintf and issues warnings wherever it is used.  In
-// order to avoid these warnings, we need to use _snprintf or _snprintf_s on
-// MSVC-based platforms.  We map the GTEST_SNPRINTF_ macro to the appropriate
-// function in order to achieve that.  We use macro definition here because
-// snprintf is a variadic function.
-#if _MSC_VER >= 1400 && !GTEST_OS_WINDOWS_MOBILE
-// MSVC 2005 and above support variadic macros.
-# define GTEST_SNPRINTF_(buffer, size, format, ...) \
-     _snprintf_s(buffer, size, size, format, __VA_ARGS__)
-#elif defined(_MSC_VER)
-// Windows CE does not define _snprintf_s and MSVC prior to 2005 doesn't
-// complain about _snprintf.
-# define GTEST_SNPRINTF_ _snprintf
-#else
-# define GTEST_SNPRINTF_ snprintf
-#endif
-
-// The maximum number a BiggestInt can represent.  This definition
-// works no matter BiggestInt is represented in one's complement or
-// two's complement.
-//
-// We cannot rely on numeric_limits in STL, as __int64 and long long
-// are not part of standard C++ and numeric_limits doesn't need to be
-// defined for them.
-const BiggestInt kMaxBiggestInt =
-    ~(static_cast(1) << (8*sizeof(BiggestInt) - 1));
-
-// This template class serves as a compile-time function from size to
-// type.  It maps a size in bytes to a primitive type with that
-// size. e.g.
-//
-//   TypeWithSize<4>::UInt
-//
-// is typedef-ed to be unsigned int (unsigned integer made up of 4
-// bytes).
-//
-// Such functionality should belong to STL, but I cannot find it
-// there.
-//
-// Google Test uses this class in the implementation of floating-point
-// comparison.
-//
-// For now it only handles UInt (unsigned int) as that's all Google Test
-// needs.  Other types can be easily added in the future if need
-// arises.
-template 
-class TypeWithSize {
- public:
-  // This prevents the user from using TypeWithSize with incorrect
-  // values of N.
-  typedef void UInt;
-};
-
-// The specialization for size 4.
-template <>
-class TypeWithSize<4> {
- public:
-  // unsigned int has size 4 in both gcc and MSVC.
-  //
-  // As base/basictypes.h doesn't compile on Windows, we cannot use
-  // uint32, uint64, and etc here.
-  typedef int Int;
-  typedef unsigned int UInt;
-};
-
-// The specialization for size 8.
-template <>
-class TypeWithSize<8> {
- public:
-#if GTEST_OS_WINDOWS
-  typedef __int64 Int;
-  typedef unsigned __int64 UInt;
-#else
-  typedef long long Int;  // NOLINT
-  typedef unsigned long long UInt;  // NOLINT
-#endif  // GTEST_OS_WINDOWS
-};
-
-// Integer types of known sizes.
-typedef TypeWithSize<4>::Int Int32;
-typedef TypeWithSize<4>::UInt UInt32;
-typedef TypeWithSize<8>::Int Int64;
-typedef TypeWithSize<8>::UInt UInt64;
-typedef TypeWithSize<8>::Int TimeInMillis;  // Represents time in milliseconds.
-
-// Utilities for command line flags and environment variables.
-
-// Macro for referencing flags.
-#define GTEST_FLAG(name) FLAGS_gtest_##name
-
-// Macros for declaring flags.
-#define GTEST_DECLARE_bool_(name) GTEST_API_ extern bool GTEST_FLAG(name)
-#define GTEST_DECLARE_int32_(name) \
-    GTEST_API_ extern ::testing::internal::Int32 GTEST_FLAG(name)
-#define GTEST_DECLARE_string_(name) \
-    GTEST_API_ extern ::std::string GTEST_FLAG(name)
-
-// Macros for defining flags.
-#define GTEST_DEFINE_bool_(name, default_val, doc) \
-    GTEST_API_ bool GTEST_FLAG(name) = (default_val)
-#define GTEST_DEFINE_int32_(name, default_val, doc) \
-    GTEST_API_ ::testing::internal::Int32 GTEST_FLAG(name) = (default_val)
-#define GTEST_DEFINE_string_(name, default_val, doc) \
-    GTEST_API_ ::std::string GTEST_FLAG(name) = (default_val)
-
-// Thread annotations
-#define GTEST_EXCLUSIVE_LOCK_REQUIRED_(locks)
-#define GTEST_LOCK_EXCLUDED_(locks)
-
-// Parses 'str' for a 32-bit signed integer.  If successful, writes the result
-// to *value and returns true; otherwise leaves *value unchanged and returns
-// false.
-// TODO(chandlerc): Find a better way to refactor flag and environment parsing
-// out of both gtest-port.cc and gtest.cc to avoid exporting this utility
-// function.
-bool ParseInt32(const Message& src_text, const char* str, Int32* value);
-
-// Parses a bool/Int32/string from the environment variable
-// corresponding to the given Google Test flag.
-bool BoolFromGTestEnv(const char* flag, bool default_val);
-GTEST_API_ Int32 Int32FromGTestEnv(const char* flag, Int32 default_val);
-const char* StringFromGTestEnv(const char* flag, const char* default_val);
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PORT_H_
-
-#if GTEST_OS_LINUX
-# include 
-# include 
-# include 
-# include 
-#endif  // GTEST_OS_LINUX
-
-#if GTEST_HAS_EXCEPTIONS
-# include 
-#endif
-
-#include 
-#include 
-#include 
-#include 
-#include 
-#include 
-
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-//
-// The Google C++ Testing Framework (Google Test)
-//
-// This header file defines the Message class.
-//
-// IMPORTANT NOTE: Due to limitation of the C++ language, we have to
-// leave some internal implementation details in this header file.
-// They are clearly marked by comments like this:
-//
-//   // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-//
-// Such code is NOT meant to be used by a user directly, and is subject
-// to CHANGE WITHOUT NOTICE.  Therefore DO NOT DEPEND ON IT in a user
-// program!
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_MESSAGE_H_
-#define GTEST_INCLUDE_GTEST_GTEST_MESSAGE_H_
-
-#include 
-
-
-// Ensures that there is at least one operator<< in the global namespace.
-// See Message& operator<<(...) below for why.
-void operator<<(const testing::internal::Secret&, int);
-
-namespace testing {
-
-// The Message class works like an ostream repeater.
-//
-// Typical usage:
-//
-//   1. You stream a bunch of values to a Message object.
-//      It will remember the text in a stringstream.
-//   2. Then you stream the Message object to an ostream.
-//      This causes the text in the Message to be streamed
-//      to the ostream.
-//
-// For example;
-//
-//   testing::Message foo;
-//   foo << 1 << " != " << 2;
-//   std::cout << foo;
-//
-// will print "1 != 2".
-//
-// Message is not intended to be inherited from.  In particular, its
-// destructor is not virtual.
-//
-// Note that stringstream behaves differently in gcc and in MSVC.  You
-// can stream a NULL char pointer to it in the former, but not in the
-// latter (it causes an access violation if you do).  The Message
-// class hides this difference by treating a NULL char pointer as
-// "(null)".
-class GTEST_API_ Message {
- private:
-  // The type of basic IO manipulators (endl, ends, and flush) for
-  // narrow streams.
-  typedef std::ostream& (*BasicNarrowIoManip)(std::ostream&);
-
- public:
-  // Constructs an empty Message.
-  Message();
-
-  // Copy constructor.
-  Message(const Message& msg) : ss_(new ::std::stringstream) {  // NOLINT
-    *ss_ << msg.GetString();
-  }
-
-  // Constructs a Message from a C-string.
-  explicit Message(const char* str) : ss_(new ::std::stringstream) {
-    *ss_ << str;
-  }
-
-#if GTEST_OS_SYMBIAN
-  // Streams a value (either a pointer or not) to this object.
-  template 
-  inline Message& operator <<(const T& value) {
-    StreamHelper(typename internal::is_pointer::type(), value);
-    return *this;
-  }
-#else
-  // Streams a non-pointer value to this object.
-  template 
-  inline Message& operator <<(const T& val) {
-    // Some libraries overload << for STL containers.  These
-    // overloads are defined in the global namespace instead of ::std.
-    //
-    // C++'s symbol lookup rule (i.e. Koenig lookup) says that these
-    // overloads are visible in either the std namespace or the global
-    // namespace, but not other namespaces, including the testing
-    // namespace which Google Test's Message class is in.
-    //
-    // To allow STL containers (and other types that has a << operator
-    // defined in the global namespace) to be used in Google Test
-    // assertions, testing::Message must access the custom << operator
-    // from the global namespace.  With this using declaration,
-    // overloads of << defined in the global namespace and those
-    // visible via Koenig lookup are both exposed in this function.
-    using ::operator <<;
-    *ss_ << val;
-    return *this;
-  }
-
-  // Streams a pointer value to this object.
-  //
-  // This function is an overload of the previous one.  When you
-  // stream a pointer to a Message, this definition will be used as it
-  // is more specialized.  (The C++ Standard, section
-  // [temp.func.order].)  If you stream a non-pointer, then the
-  // previous definition will be used.
-  //
-  // The reason for this overload is that streaming a NULL pointer to
-  // ostream is undefined behavior.  Depending on the compiler, you
-  // may get "0", "(nil)", "(null)", or an access violation.  To
-  // ensure consistent result across compilers, we always treat NULL
-  // as "(null)".
-  template 
-  inline Message& operator <<(T* const& pointer) {  // NOLINT
-    if (pointer == NULL) {
-      *ss_ << "(null)";
-    } else {
-      *ss_ << pointer;
-    }
-    return *this;
-  }
-#endif  // GTEST_OS_SYMBIAN
-
-  // Since the basic IO manipulators are overloaded for both narrow
-  // and wide streams, we have to provide this specialized definition
-  // of operator <<, even though its body is the same as the
-  // templatized version above.  Without this definition, streaming
-  // endl or other basic IO manipulators to Message will confuse the
-  // compiler.
-  Message& operator <<(BasicNarrowIoManip val) {
-    *ss_ << val;
-    return *this;
-  }
-
-  // Instead of 1/0, we want to see true/false for bool values.
-  Message& operator <<(bool b) {
-    return *this << (b ? "true" : "false");
-  }
-
-  // These two overloads allow streaming a wide C string to a Message
-  // using the UTF-8 encoding.
-  Message& operator <<(const wchar_t* wide_c_str);
-  Message& operator <<(wchar_t* wide_c_str);
-
-#if GTEST_HAS_STD_WSTRING
-  // Converts the given wide string to a narrow string using the UTF-8
-  // encoding, and streams the result to this Message object.
-  Message& operator <<(const ::std::wstring& wstr);
-#endif  // GTEST_HAS_STD_WSTRING
-
-#if GTEST_HAS_GLOBAL_WSTRING
-  // Converts the given wide string to a narrow string using the UTF-8
-  // encoding, and streams the result to this Message object.
-  Message& operator <<(const ::wstring& wstr);
-#endif  // GTEST_HAS_GLOBAL_WSTRING
-
-  // Gets the text streamed to this object so far as an std::string.
-  // Each '\0' character in the buffer is replaced with "\\0".
-  //
-  // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-  std::string GetString() const;
-
- private:
-
-#if GTEST_OS_SYMBIAN
-  // These are needed as the Nokia Symbian Compiler cannot decide between
-  // const T& and const T* in a function template. The Nokia compiler _can_
-  // decide between class template specializations for T and T*, so a
-  // tr1::type_traits-like is_pointer works, and we can overload on that.
-  template 
-  inline void StreamHelper(internal::true_type /*is_pointer*/, T* pointer) {
-    if (pointer == NULL) {
-      *ss_ << "(null)";
-    } else {
-      *ss_ << pointer;
-    }
-  }
-  template 
-  inline void StreamHelper(internal::false_type /*is_pointer*/,
-                           const T& value) {
-    // See the comments in Message& operator <<(const T&) above for why
-    // we need this using statement.
-    using ::operator <<;
-    *ss_ << value;
-  }
-#endif  // GTEST_OS_SYMBIAN
-
-  // We'll hold the text streamed to this object here.
-  const internal::scoped_ptr< ::std::stringstream> ss_;
-
-  // We declare (but don't implement) this to prevent the compiler
-  // from implementing the assignment operator.
-  void operator=(const Message&);
-};
-
-// Streams a Message to an ostream.
-inline std::ostream& operator <<(std::ostream& os, const Message& sb) {
-  return os << sb.GetString();
-}
-
-namespace internal {
-
-// Converts a streamable value to an std::string.  A NULL pointer is
-// converted to "(null)".  When the input value is a ::string,
-// ::std::string, ::wstring, or ::std::wstring object, each NUL
-// character in it is replaced with "\\0".
-template 
-std::string StreamableToString(const T& streamable) {
-  return (Message() << streamable).GetString();
-}
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_MESSAGE_H_
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Authors: wan@google.com (Zhanyong Wan), eefacm@gmail.com (Sean Mcafee)
-//
-// The Google C++ Testing Framework (Google Test)
-//
-// This header file declares the String class and functions used internally by
-// Google Test.  They are subject to change without notice. They should not used
-// by code external to Google Test.
-//
-// This header file is #included by .
-// It should not be #included by other files.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_STRING_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_STRING_H_
-
-#ifdef __BORLANDC__
-// string.h is not guaranteed to provide strcpy on C++ Builder.
-# include 
-#endif
-
-#include 
-#include 
-
-
-namespace testing {
-namespace internal {
-
-// String - an abstract class holding static string utilities.
-class GTEST_API_ String {
- public:
-  // Static utility methods
-
-  // Clones a 0-terminated C string, allocating memory using new.  The
-  // caller is responsible for deleting the return value using
-  // delete[].  Returns the cloned string, or NULL if the input is
-  // NULL.
-  //
-  // This is different from strdup() in string.h, which allocates
-  // memory using malloc().
-  static const char* CloneCString(const char* c_str);
-
-#if GTEST_OS_WINDOWS_MOBILE
-  // Windows CE does not have the 'ANSI' versions of Win32 APIs. To be
-  // able to pass strings to Win32 APIs on CE we need to convert them
-  // to 'Unicode', UTF-16.
-
-  // Creates a UTF-16 wide string from the given ANSI string, allocating
-  // memory using new. The caller is responsible for deleting the return
-  // value using delete[]. Returns the wide string, or NULL if the
-  // input is NULL.
-  //
-  // The wide string is created using the ANSI codepage (CP_ACP) to
-  // match the behaviour of the ANSI versions of Win32 calls and the
-  // C runtime.
-  static LPCWSTR AnsiToUtf16(const char* c_str);
-
-  // Creates an ANSI string from the given wide string, allocating
-  // memory using new. The caller is responsible for deleting the return
-  // value using delete[]. Returns the ANSI string, or NULL if the
-  // input is NULL.
-  //
-  // The returned string is created using the ANSI codepage (CP_ACP) to
-  // match the behaviour of the ANSI versions of Win32 calls and the
-  // C runtime.
-  static const char* Utf16ToAnsi(LPCWSTR utf16_str);
-#endif
-
-  // Compares two C strings.  Returns true iff they have the same content.
-  //
-  // Unlike strcmp(), this function can handle NULL argument(s).  A
-  // NULL C string is considered different to any non-NULL C string,
-  // including the empty string.
-  static bool CStringEquals(const char* lhs, const char* rhs);
-
-  // Converts a wide C string to a String using the UTF-8 encoding.
-  // NULL will be converted to "(null)".  If an error occurred during
-  // the conversion, "(failed to convert from wide string)" is
-  // returned.
-  static std::string ShowWideCString(const wchar_t* wide_c_str);
-
-  // Compares two wide C strings.  Returns true iff they have the same
-  // content.
-  //
-  // Unlike wcscmp(), this function can handle NULL argument(s).  A
-  // NULL C string is considered different to any non-NULL C string,
-  // including the empty string.
-  static bool WideCStringEquals(const wchar_t* lhs, const wchar_t* rhs);
-
-  // Compares two C strings, ignoring case.  Returns true iff they
-  // have the same content.
-  //
-  // Unlike strcasecmp(), this function can handle NULL argument(s).
-  // A NULL C string is considered different to any non-NULL C string,
-  // including the empty string.
-  static bool CaseInsensitiveCStringEquals(const char* lhs,
-                                           const char* rhs);
-
-  // Compares two wide C strings, ignoring case.  Returns true iff they
-  // have the same content.
-  //
-  // Unlike wcscasecmp(), this function can handle NULL argument(s).
-  // A NULL C string is considered different to any non-NULL wide C string,
-  // including the empty string.
-  // NB: The implementations on different platforms slightly differ.
-  // On windows, this method uses _wcsicmp which compares according to LC_CTYPE
-  // environment variable. On GNU platform this method uses wcscasecmp
-  // which compares according to LC_CTYPE category of the current locale.
-  // On MacOS X, it uses towlower, which also uses LC_CTYPE category of the
-  // current locale.
-  static bool CaseInsensitiveWideCStringEquals(const wchar_t* lhs,
-                                               const wchar_t* rhs);
-
-  // Returns true iff the given string ends with the given suffix, ignoring
-  // case. Any string is considered to end with an empty suffix.
-  static bool EndsWithCaseInsensitive(
-      const std::string& str, const std::string& suffix);
-
-  // Formats an int value as "%02d".
-  static std::string FormatIntWidth2(int value);  // "%02d" for width == 2
-
-  // Formats an int value as "%X".
-  static std::string FormatHexInt(int value);
-
-  // Formats a byte as "%02X".
-  static std::string FormatByte(unsigned char value);
-
- private:
-  String();  // Not meant to be instantiated.
-};  // class String
-
-// Gets the content of the stringstream's buffer as an std::string.  Each '\0'
-// character in the buffer is replaced with "\\0".
-GTEST_API_ std::string StringStreamToString(::std::stringstream* stream);
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_STRING_H_
-// Copyright 2008, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: keith.ray@gmail.com (Keith Ray)
-//
-// Google Test filepath utilities
-//
-// This header file declares classes and functions used internally by
-// Google Test.  They are subject to change without notice.
-//
-// This file is #included in .
-// Do not include this header file separately!
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_FILEPATH_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_FILEPATH_H_
-
-
-namespace testing {
-namespace internal {
-
-// FilePath - a class for file and directory pathname manipulation which
-// handles platform-specific conventions (like the pathname separator).
-// Used for helper functions for naming files in a directory for xml output.
-// Except for Set methods, all methods are const or static, which provides an
-// "immutable value object" -- useful for peace of mind.
-// A FilePath with a value ending in a path separator ("like/this/") represents
-// a directory, otherwise it is assumed to represent a file. In either case,
-// it may or may not represent an actual file or directory in the file system.
-// Names are NOT checked for syntax correctness -- no checking for illegal
-// characters, malformed paths, etc.
-
-class GTEST_API_ FilePath {
- public:
-  FilePath() : pathname_("") { }
-  FilePath(const FilePath& rhs) : pathname_(rhs.pathname_) { }
-
-  explicit FilePath(const std::string& pathname) : pathname_(pathname) {
-    Normalize();
-  }
-
-  FilePath& operator=(const FilePath& rhs) {
-    Set(rhs);
-    return *this;
-  }
-
-  void Set(const FilePath& rhs) {
-    pathname_ = rhs.pathname_;
-  }
-
-  const std::string& string() const { return pathname_; }
-  const char* c_str() const { return pathname_.c_str(); }
-
-  // Returns the current working directory, or "" if unsuccessful.
-  static FilePath GetCurrentDir();
-
-  // Given directory = "dir", base_name = "test", number = 0,
-  // extension = "xml", returns "dir/test.xml". If number is greater
-  // than zero (e.g., 12), returns "dir/test_12.xml".
-  // On Windows platform, uses \ as the separator rather than /.
-  static FilePath MakeFileName(const FilePath& directory,
-                               const FilePath& base_name,
-                               int number,
-                               const char* extension);
-
-  // Given directory = "dir", relative_path = "test.xml",
-  // returns "dir/test.xml".
-  // On Windows, uses \ as the separator rather than /.
-  static FilePath ConcatPaths(const FilePath& directory,
-                              const FilePath& relative_path);
-
-  // Returns a pathname for a file that does not currently exist. The pathname
-  // will be directory/base_name.extension or
-  // directory/base_name_.extension if directory/base_name.extension
-  // already exists. The number will be incremented until a pathname is found
-  // that does not already exist.
-  // Examples: 'dir/foo_test.xml' or 'dir/foo_test_1.xml'.
-  // There could be a race condition if two or more processes are calling this
-  // function at the same time -- they could both pick the same filename.
-  static FilePath GenerateUniqueFileName(const FilePath& directory,
-                                         const FilePath& base_name,
-                                         const char* extension);
-
-  // Returns true iff the path is "".
-  bool IsEmpty() const { return pathname_.empty(); }
-
-  // If input name has a trailing separator character, removes it and returns
-  // the name, otherwise return the name string unmodified.
-  // On Windows platform, uses \ as the separator, other platforms use /.
-  FilePath RemoveTrailingPathSeparator() const;
-
-  // Returns a copy of the FilePath with the directory part removed.
-  // Example: FilePath("path/to/file").RemoveDirectoryName() returns
-  // FilePath("file"). If there is no directory part ("just_a_file"), it returns
-  // the FilePath unmodified. If there is no file part ("just_a_dir/") it
-  // returns an empty FilePath ("").
-  // On Windows platform, '\' is the path separator, otherwise it is '/'.
-  FilePath RemoveDirectoryName() const;
-
-  // RemoveFileName returns the directory path with the filename removed.
-  // Example: FilePath("path/to/file").RemoveFileName() returns "path/to/".
-  // If the FilePath is "a_file" or "/a_file", RemoveFileName returns
-  // FilePath("./") or, on Windows, FilePath(".\\"). If the filepath does
-  // not have a file, like "just/a/dir/", it returns the FilePath unmodified.
-  // On Windows platform, '\' is the path separator, otherwise it is '/'.
-  FilePath RemoveFileName() const;
-
-  // Returns a copy of the FilePath with the case-insensitive extension removed.
-  // Example: FilePath("dir/file.exe").RemoveExtension("EXE") returns
-  // FilePath("dir/file"). If a case-insensitive extension is not
-  // found, returns a copy of the original FilePath.
-  FilePath RemoveExtension(const char* extension) const;
-
-  // Creates directories so that path exists. Returns true if successful or if
-  // the directories already exist; returns false if unable to create
-  // directories for any reason. Will also return false if the FilePath does
-  // not represent a directory (that is, it doesn't end with a path separator).
-  bool CreateDirectoriesRecursively() const;
-
-  // Create the directory so that path exists. Returns true if successful or
-  // if the directory already exists; returns false if unable to create the
-  // directory for any reason, including if the parent directory does not
-  // exist. Not named "CreateDirectory" because that's a macro on Windows.
-  bool CreateFolder() const;
-
-  // Returns true if FilePath describes something in the file-system,
-  // either a file, directory, or whatever, and that something exists.
-  bool FileOrDirectoryExists() const;
-
-  // Returns true if pathname describes a directory in the file-system
-  // that exists.
-  bool DirectoryExists() const;
-
-  // Returns true if FilePath ends with a path separator, which indicates that
-  // it is intended to represent a directory. Returns false otherwise.
-  // This does NOT check that a directory (or file) actually exists.
-  bool IsDirectory() const;
-
-  // Returns true if pathname describes a root directory. (Windows has one
-  // root directory per disk drive.)
-  bool IsRootDirectory() const;
-
-  // Returns true if pathname describes an absolute path.
-  bool IsAbsolutePath() const;
-
- private:
-  // Replaces multiple consecutive separators with a single separator.
-  // For example, "bar///foo" becomes "bar/foo". Does not eliminate other
-  // redundancies that might be in a pathname involving "." or "..".
-  //
-  // A pathname with multiple consecutive separators may occur either through
-  // user error or as a result of some scripts or APIs that generate a pathname
-  // with a trailing separator. On other platforms the same API or script
-  // may NOT generate a pathname with a trailing "/". Then elsewhere that
-  // pathname may have another "/" and pathname components added to it,
-  // without checking for the separator already being there.
-  // The script language and operating system may allow paths like "foo//bar"
-  // but some of the functions in FilePath will not handle that correctly. In
-  // particular, RemoveTrailingPathSeparator() only removes one separator, and
-  // it is called in CreateDirectoriesRecursively() assuming that it will change
-  // a pathname from directory syntax (trailing separator) to filename syntax.
-  //
-  // On Windows this method also replaces the alternate path separator '/' with
-  // the primary path separator '\\', so that for example "bar\\/\\foo" becomes
-  // "bar\\foo".
-
-  void Normalize();
-
-  // Returns a pointer to the last occurence of a valid path separator in
-  // the FilePath. On Windows, for example, both '/' and '\' are valid path
-  // separators. Returns NULL if no path separator was found.
-  const char* FindLastPathSeparator() const;
-
-  std::string pathname_;
-};  // class FilePath
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_FILEPATH_H_
-// This file was GENERATED by command:
-//     pump.py gtest-type-util.h.pump
-// DO NOT EDIT BY HAND!!!
-
-// Copyright 2008 Google Inc.
-// All Rights Reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-
-// Type utilities needed for implementing typed and type-parameterized
-// tests.  This file is generated by a SCRIPT.  DO NOT EDIT BY HAND!
-//
-// Currently we support at most 50 types in a list, and at most 50
-// type-parameterized tests in one type-parameterized test case.
-// Please contact googletestframework@googlegroups.com if you need
-// more.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TYPE_UTIL_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TYPE_UTIL_H_
-
-
-// #ifdef __GNUC__ is too general here.  It is possible to use gcc without using
-// libstdc++ (which is where cxxabi.h comes from).
-# if GTEST_HAS_CXXABI_H_
-#  include 
-# elif defined(__HP_aCC)
-#  include 
-# endif  // GTEST_HASH_CXXABI_H_
-
-namespace testing {
-namespace internal {
-
-// GetTypeName() returns a human-readable name of type T.
-// NB: This function is also used in Google Mock, so don't move it inside of
-// the typed-test-only section below.
-template 
-std::string GetTypeName() {
-# if GTEST_HAS_RTTI
-
-  const char* const name = typeid(T).name();
-#  if GTEST_HAS_CXXABI_H_ || defined(__HP_aCC)
-  int status = 0;
-  // gcc's implementation of typeid(T).name() mangles the type name,
-  // so we have to demangle it.
-#   if GTEST_HAS_CXXABI_H_
-  using abi::__cxa_demangle;
-#   endif  // GTEST_HAS_CXXABI_H_
-  char* const readable_name = __cxa_demangle(name, 0, 0, &status);
-  const std::string name_str(status == 0 ? readable_name : name);
-  free(readable_name);
-  return name_str;
-#  else
-  return name;
-#  endif  // GTEST_HAS_CXXABI_H_ || __HP_aCC
-
-# else
-
-  return "";
-
-# endif  // GTEST_HAS_RTTI
-}
-
-#if GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
-
-// AssertyTypeEq::type is defined iff T1 and T2 are the same
-// type.  This can be used as a compile-time assertion to ensure that
-// two types are equal.
-
-template 
-struct AssertTypeEq;
-
-template 
-struct AssertTypeEq {
-  typedef bool type;
-};
-
-// A unique type used as the default value for the arguments of class
-// template Types.  This allows us to simulate variadic templates
-// (e.g. Types, Type, and etc), which C++ doesn't
-// support directly.
-struct None {};
-
-// The following family of struct and struct templates are used to
-// represent type lists.  In particular, TypesN
-// represents a type list with N types (T1, T2, ..., and TN) in it.
-// Except for Types0, every struct in the family has two member types:
-// Head for the first type in the list, and Tail for the rest of the
-// list.
-
-// The empty type list.
-struct Types0 {};
-
-// Type lists of length 1, 2, 3, and so on.
-
-template 
-struct Types1 {
-  typedef T1 Head;
-  typedef Types0 Tail;
-};
-template 
-struct Types2 {
-  typedef T1 Head;
-  typedef Types1 Tail;
-};
-
-template 
-struct Types3 {
-  typedef T1 Head;
-  typedef Types2 Tail;
-};
-
-template 
-struct Types4 {
-  typedef T1 Head;
-  typedef Types3 Tail;
-};
-
-template 
-struct Types5 {
-  typedef T1 Head;
-  typedef Types4 Tail;
-};
-
-template 
-struct Types6 {
-  typedef T1 Head;
-  typedef Types5 Tail;
-};
-
-template 
-struct Types7 {
-  typedef T1 Head;
-  typedef Types6 Tail;
-};
-
-template 
-struct Types8 {
-  typedef T1 Head;
-  typedef Types7 Tail;
-};
-
-template 
-struct Types9 {
-  typedef T1 Head;
-  typedef Types8 Tail;
-};
-
-template 
-struct Types10 {
-  typedef T1 Head;
-  typedef Types9 Tail;
-};
-
-template 
-struct Types11 {
-  typedef T1 Head;
-  typedef Types10 Tail;
-};
-
-template 
-struct Types12 {
-  typedef T1 Head;
-  typedef Types11 Tail;
-};
-
-template 
-struct Types13 {
-  typedef T1 Head;
-  typedef Types12 Tail;
-};
-
-template 
-struct Types14 {
-  typedef T1 Head;
-  typedef Types13 Tail;
-};
-
-template 
-struct Types15 {
-  typedef T1 Head;
-  typedef Types14 Tail;
-};
-
-template 
-struct Types16 {
-  typedef T1 Head;
-  typedef Types15 Tail;
-};
-
-template 
-struct Types17 {
-  typedef T1 Head;
-  typedef Types16 Tail;
-};
-
-template 
-struct Types18 {
-  typedef T1 Head;
-  typedef Types17 Tail;
-};
-
-template 
-struct Types19 {
-  typedef T1 Head;
-  typedef Types18 Tail;
-};
-
-template 
-struct Types20 {
-  typedef T1 Head;
-  typedef Types19 Tail;
-};
-
-template 
-struct Types21 {
-  typedef T1 Head;
-  typedef Types20 Tail;
-};
-
-template 
-struct Types22 {
-  typedef T1 Head;
-  typedef Types21 Tail;
-};
-
-template 
-struct Types23 {
-  typedef T1 Head;
-  typedef Types22 Tail;
-};
-
-template 
-struct Types24 {
-  typedef T1 Head;
-  typedef Types23 Tail;
-};
-
-template 
-struct Types25 {
-  typedef T1 Head;
-  typedef Types24 Tail;
-};
-
-template 
-struct Types26 {
-  typedef T1 Head;
-  typedef Types25 Tail;
-};
-
-template 
-struct Types27 {
-  typedef T1 Head;
-  typedef Types26 Tail;
-};
-
-template 
-struct Types28 {
-  typedef T1 Head;
-  typedef Types27 Tail;
-};
-
-template 
-struct Types29 {
-  typedef T1 Head;
-  typedef Types28 Tail;
-};
-
-template 
-struct Types30 {
-  typedef T1 Head;
-  typedef Types29 Tail;
-};
-
-template 
-struct Types31 {
-  typedef T1 Head;
-  typedef Types30 Tail;
-};
-
-template 
-struct Types32 {
-  typedef T1 Head;
-  typedef Types31 Tail;
-};
-
-template 
-struct Types33 {
-  typedef T1 Head;
-  typedef Types32 Tail;
-};
-
-template 
-struct Types34 {
-  typedef T1 Head;
-  typedef Types33 Tail;
-};
-
-template 
-struct Types35 {
-  typedef T1 Head;
-  typedef Types34 Tail;
-};
-
-template 
-struct Types36 {
-  typedef T1 Head;
-  typedef Types35 Tail;
-};
-
-template 
-struct Types37 {
-  typedef T1 Head;
-  typedef Types36 Tail;
-};
-
-template 
-struct Types38 {
-  typedef T1 Head;
-  typedef Types37 Tail;
-};
-
-template 
-struct Types39 {
-  typedef T1 Head;
-  typedef Types38 Tail;
-};
-
-template 
-struct Types40 {
-  typedef T1 Head;
-  typedef Types39 Tail;
-};
-
-template 
-struct Types41 {
-  typedef T1 Head;
-  typedef Types40 Tail;
-};
-
-template 
-struct Types42 {
-  typedef T1 Head;
-  typedef Types41 Tail;
-};
-
-template 
-struct Types43 {
-  typedef T1 Head;
-  typedef Types42 Tail;
-};
-
-template 
-struct Types44 {
-  typedef T1 Head;
-  typedef Types43 Tail;
-};
-
-template 
-struct Types45 {
-  typedef T1 Head;
-  typedef Types44 Tail;
-};
-
-template 
-struct Types46 {
-  typedef T1 Head;
-  typedef Types45 Tail;
-};
-
-template 
-struct Types47 {
-  typedef T1 Head;
-  typedef Types46 Tail;
-};
-
-template 
-struct Types48 {
-  typedef T1 Head;
-  typedef Types47 Tail;
-};
-
-template 
-struct Types49 {
-  typedef T1 Head;
-  typedef Types48 Tail;
-};
-
-template 
-struct Types50 {
-  typedef T1 Head;
-  typedef Types49 Tail;
-};
-
-
-}  // namespace internal
-
-// We don't want to require the users to write TypesN<...> directly,
-// as that would require them to count the length.  Types<...> is much
-// easier to write, but generates horrible messages when there is a
-// compiler error, as gcc insists on printing out each template
-// argument, even if it has the default value (this means Types
-// will appear as Types in the compiler
-// errors).
-//
-// Our solution is to combine the best part of the two approaches: a
-// user would write Types, and Google Test will translate
-// that to TypesN internally to make error messages
-// readable.  The translation is done by the 'type' member of the
-// Types template.
-template 
-struct Types {
-  typedef internal::Types50 type;
-};
-
-template <>
-struct Types {
-  typedef internal::Types0 type;
-};
-template 
-struct Types {
-  typedef internal::Types1 type;
-};
-template 
-struct Types {
-  typedef internal::Types2 type;
-};
-template 
-struct Types {
-  typedef internal::Types3 type;
-};
-template 
-struct Types {
-  typedef internal::Types4 type;
-};
-template 
-struct Types {
-  typedef internal::Types5 type;
-};
-template 
-struct Types {
-  typedef internal::Types6 type;
-};
-template 
-struct Types {
-  typedef internal::Types7 type;
-};
-template 
-struct Types {
-  typedef internal::Types8 type;
-};
-template 
-struct Types {
-  typedef internal::Types9 type;
-};
-template 
-struct Types {
-  typedef internal::Types10 type;
-};
-template 
-struct Types {
-  typedef internal::Types11 type;
-};
-template 
-struct Types {
-  typedef internal::Types12 type;
-};
-template 
-struct Types {
-  typedef internal::Types13 type;
-};
-template 
-struct Types {
-  typedef internal::Types14 type;
-};
-template 
-struct Types {
-  typedef internal::Types15 type;
-};
-template 
-struct Types {
-  typedef internal::Types16 type;
-};
-template 
-struct Types {
-  typedef internal::Types17 type;
-};
-template 
-struct Types {
-  typedef internal::Types18 type;
-};
-template 
-struct Types {
-  typedef internal::Types19 type;
-};
-template 
-struct Types {
-  typedef internal::Types20 type;
-};
-template 
-struct Types {
-  typedef internal::Types21 type;
-};
-template 
-struct Types {
-  typedef internal::Types22 type;
-};
-template 
-struct Types {
-  typedef internal::Types23 type;
-};
-template 
-struct Types {
-  typedef internal::Types24 type;
-};
-template 
-struct Types {
-  typedef internal::Types25 type;
-};
-template 
-struct Types {
-  typedef internal::Types26 type;
-};
-template 
-struct Types {
-  typedef internal::Types27 type;
-};
-template 
-struct Types {
-  typedef internal::Types28 type;
-};
-template 
-struct Types {
-  typedef internal::Types29 type;
-};
-template 
-struct Types {
-  typedef internal::Types30 type;
-};
-template 
-struct Types {
-  typedef internal::Types31 type;
-};
-template 
-struct Types {
-  typedef internal::Types32 type;
-};
-template 
-struct Types {
-  typedef internal::Types33 type;
-};
-template 
-struct Types {
-  typedef internal::Types34 type;
-};
-template 
-struct Types {
-  typedef internal::Types35 type;
-};
-template 
-struct Types {
-  typedef internal::Types36 type;
-};
-template 
-struct Types {
-  typedef internal::Types37 type;
-};
-template 
-struct Types {
-  typedef internal::Types38 type;
-};
-template 
-struct Types {
-  typedef internal::Types39 type;
-};
-template 
-struct Types {
-  typedef internal::Types40 type;
-};
-template 
-struct Types {
-  typedef internal::Types41 type;
-};
-template 
-struct Types {
-  typedef internal::Types42 type;
-};
-template 
-struct Types {
-  typedef internal::Types43 type;
-};
-template 
-struct Types {
-  typedef internal::Types44 type;
-};
-template 
-struct Types {
-  typedef internal::Types45 type;
-};
-template 
-struct Types {
-  typedef internal::Types46 type;
-};
-template 
-struct Types {
-  typedef internal::Types47 type;
-};
-template 
-struct Types {
-  typedef internal::Types48 type;
-};
-template 
-struct Types {
-  typedef internal::Types49 type;
-};
-
-namespace internal {
-
-# define GTEST_TEMPLATE_ template  class
-
-// The template "selector" struct TemplateSel is used to
-// represent Tmpl, which must be a class template with one type
-// parameter, as a type.  TemplateSel::Bind::type is defined
-// as the type Tmpl.  This allows us to actually instantiate the
-// template "selected" by TemplateSel.
-//
-// This trick is necessary for simulating typedef for class templates,
-// which C++ doesn't support directly.
-template 
-struct TemplateSel {
-  template 
-  struct Bind {
-    typedef Tmpl type;
-  };
-};
-
-# define GTEST_BIND_(TmplSel, T) \
-  TmplSel::template Bind::type
-
-// A unique struct template used as the default value for the
-// arguments of class template Templates.  This allows us to simulate
-// variadic templates (e.g. Templates, Templates,
-// and etc), which C++ doesn't support directly.
-template 
-struct NoneT {};
-
-// The following family of struct and struct templates are used to
-// represent template lists.  In particular, TemplatesN represents a list of N templates (T1, T2, ..., and TN).  Except
-// for Templates0, every struct in the family has two member types:
-// Head for the selector of the first template in the list, and Tail
-// for the rest of the list.
-
-// The empty template list.
-struct Templates0 {};
-
-// Template lists of length 1, 2, 3, and so on.
-
-template 
-struct Templates1 {
-  typedef TemplateSel Head;
-  typedef Templates0 Tail;
-};
-template 
-struct Templates2 {
-  typedef TemplateSel Head;
-  typedef Templates1 Tail;
-};
-
-template 
-struct Templates3 {
-  typedef TemplateSel Head;
-  typedef Templates2 Tail;
-};
-
-template 
-struct Templates4 {
-  typedef TemplateSel Head;
-  typedef Templates3 Tail;
-};
-
-template 
-struct Templates5 {
-  typedef TemplateSel Head;
-  typedef Templates4 Tail;
-};
-
-template 
-struct Templates6 {
-  typedef TemplateSel Head;
-  typedef Templates5 Tail;
-};
-
-template 
-struct Templates7 {
-  typedef TemplateSel Head;
-  typedef Templates6 Tail;
-};
-
-template 
-struct Templates8 {
-  typedef TemplateSel Head;
-  typedef Templates7 Tail;
-};
-
-template 
-struct Templates9 {
-  typedef TemplateSel Head;
-  typedef Templates8 Tail;
-};
-
-template 
-struct Templates10 {
-  typedef TemplateSel Head;
-  typedef Templates9 Tail;
-};
-
-template 
-struct Templates11 {
-  typedef TemplateSel Head;
-  typedef Templates10 Tail;
-};
-
-template 
-struct Templates12 {
-  typedef TemplateSel Head;
-  typedef Templates11 Tail;
-};
-
-template 
-struct Templates13 {
-  typedef TemplateSel Head;
-  typedef Templates12 Tail;
-};
-
-template 
-struct Templates14 {
-  typedef TemplateSel Head;
-  typedef Templates13 Tail;
-};
-
-template 
-struct Templates15 {
-  typedef TemplateSel Head;
-  typedef Templates14 Tail;
-};
-
-template 
-struct Templates16 {
-  typedef TemplateSel Head;
-  typedef Templates15 Tail;
-};
-
-template 
-struct Templates17 {
-  typedef TemplateSel Head;
-  typedef Templates16 Tail;
-};
-
-template 
-struct Templates18 {
-  typedef TemplateSel Head;
-  typedef Templates17 Tail;
-};
-
-template 
-struct Templates19 {
-  typedef TemplateSel Head;
-  typedef Templates18 Tail;
-};
-
-template 
-struct Templates20 {
-  typedef TemplateSel Head;
-  typedef Templates19 Tail;
-};
-
-template 
-struct Templates21 {
-  typedef TemplateSel Head;
-  typedef Templates20 Tail;
-};
-
-template 
-struct Templates22 {
-  typedef TemplateSel Head;
-  typedef Templates21 Tail;
-};
-
-template 
-struct Templates23 {
-  typedef TemplateSel Head;
-  typedef Templates22 Tail;
-};
-
-template 
-struct Templates24 {
-  typedef TemplateSel Head;
-  typedef Templates23 Tail;
-};
-
-template 
-struct Templates25 {
-  typedef TemplateSel Head;
-  typedef Templates24 Tail;
-};
-
-template 
-struct Templates26 {
-  typedef TemplateSel Head;
-  typedef Templates25 Tail;
-};
-
-template 
-struct Templates27 {
-  typedef TemplateSel Head;
-  typedef Templates26 Tail;
-};
-
-template 
-struct Templates28 {
-  typedef TemplateSel Head;
-  typedef Templates27 Tail;
-};
-
-template 
-struct Templates29 {
-  typedef TemplateSel Head;
-  typedef Templates28 Tail;
-};
-
-template 
-struct Templates30 {
-  typedef TemplateSel Head;
-  typedef Templates29 Tail;
-};
-
-template 
-struct Templates31 {
-  typedef TemplateSel Head;
-  typedef Templates30 Tail;
-};
-
-template 
-struct Templates32 {
-  typedef TemplateSel Head;
-  typedef Templates31 Tail;
-};
-
-template 
-struct Templates33 {
-  typedef TemplateSel Head;
-  typedef Templates32 Tail;
-};
-
-template 
-struct Templates34 {
-  typedef TemplateSel Head;
-  typedef Templates33 Tail;
-};
-
-template 
-struct Templates35 {
-  typedef TemplateSel Head;
-  typedef Templates34 Tail;
-};
-
-template 
-struct Templates36 {
-  typedef TemplateSel Head;
-  typedef Templates35 Tail;
-};
-
-template 
-struct Templates37 {
-  typedef TemplateSel Head;
-  typedef Templates36 Tail;
-};
-
-template 
-struct Templates38 {
-  typedef TemplateSel Head;
-  typedef Templates37 Tail;
-};
-
-template 
-struct Templates39 {
-  typedef TemplateSel Head;
-  typedef Templates38 Tail;
-};
-
-template 
-struct Templates40 {
-  typedef TemplateSel Head;
-  typedef Templates39 Tail;
-};
-
-template 
-struct Templates41 {
-  typedef TemplateSel Head;
-  typedef Templates40 Tail;
-};
-
-template 
-struct Templates42 {
-  typedef TemplateSel Head;
-  typedef Templates41 Tail;
-};
-
-template 
-struct Templates43 {
-  typedef TemplateSel Head;
-  typedef Templates42 Tail;
-};
-
-template 
-struct Templates44 {
-  typedef TemplateSel Head;
-  typedef Templates43 Tail;
-};
-
-template 
-struct Templates45 {
-  typedef TemplateSel Head;
-  typedef Templates44 Tail;
-};
-
-template 
-struct Templates46 {
-  typedef TemplateSel Head;
-  typedef Templates45 Tail;
-};
-
-template 
-struct Templates47 {
-  typedef TemplateSel Head;
-  typedef Templates46 Tail;
-};
-
-template 
-struct Templates48 {
-  typedef TemplateSel Head;
-  typedef Templates47 Tail;
-};
-
-template 
-struct Templates49 {
-  typedef TemplateSel Head;
-  typedef Templates48 Tail;
-};
-
-template 
-struct Templates50 {
-  typedef TemplateSel Head;
-  typedef Templates49 Tail;
-};
-
-
-// We don't want to require the users to write TemplatesN<...> directly,
-// as that would require them to count the length.  Templates<...> is much
-// easier to write, but generates horrible messages when there is a
-// compiler error, as gcc insists on printing out each template
-// argument, even if it has the default value (this means Templates
-// will appear as Templates in the compiler
-// errors).
-//
-// Our solution is to combine the best part of the two approaches: a
-// user would write Templates, and Google Test will translate
-// that to TemplatesN internally to make error messages
-// readable.  The translation is done by the 'type' member of the
-// Templates template.
-template 
-struct Templates {
-  typedef Templates50 type;
-};
-
-template <>
-struct Templates {
-  typedef Templates0 type;
-};
-template 
-struct Templates {
-  typedef Templates1 type;
-};
-template 
-struct Templates {
-  typedef Templates2 type;
-};
-template 
-struct Templates {
-  typedef Templates3 type;
-};
-template 
-struct Templates {
-  typedef Templates4 type;
-};
-template 
-struct Templates {
-  typedef Templates5 type;
-};
-template 
-struct Templates {
-  typedef Templates6 type;
-};
-template 
-struct Templates {
-  typedef Templates7 type;
-};
-template 
-struct Templates {
-  typedef Templates8 type;
-};
-template 
-struct Templates {
-  typedef Templates9 type;
-};
-template 
-struct Templates {
-  typedef Templates10 type;
-};
-template 
-struct Templates {
-  typedef Templates11 type;
-};
-template 
-struct Templates {
-  typedef Templates12 type;
-};
-template 
-struct Templates {
-  typedef Templates13 type;
-};
-template 
-struct Templates {
-  typedef Templates14 type;
-};
-template 
-struct Templates {
-  typedef Templates15 type;
-};
-template 
-struct Templates {
-  typedef Templates16 type;
-};
-template 
-struct Templates {
-  typedef Templates17 type;
-};
-template 
-struct Templates {
-  typedef Templates18 type;
-};
-template 
-struct Templates {
-  typedef Templates19 type;
-};
-template 
-struct Templates {
-  typedef Templates20 type;
-};
-template 
-struct Templates {
-  typedef Templates21 type;
-};
-template 
-struct Templates {
-  typedef Templates22 type;
-};
-template 
-struct Templates {
-  typedef Templates23 type;
-};
-template 
-struct Templates {
-  typedef Templates24 type;
-};
-template 
-struct Templates {
-  typedef Templates25 type;
-};
-template 
-struct Templates {
-  typedef Templates26 type;
-};
-template 
-struct Templates {
-  typedef Templates27 type;
-};
-template 
-struct Templates {
-  typedef Templates28 type;
-};
-template 
-struct Templates {
-  typedef Templates29 type;
-};
-template 
-struct Templates {
-  typedef Templates30 type;
-};
-template 
-struct Templates {
-  typedef Templates31 type;
-};
-template 
-struct Templates {
-  typedef Templates32 type;
-};
-template 
-struct Templates {
-  typedef Templates33 type;
-};
-template 
-struct Templates {
-  typedef Templates34 type;
-};
-template 
-struct Templates {
-  typedef Templates35 type;
-};
-template 
-struct Templates {
-  typedef Templates36 type;
-};
-template 
-struct Templates {
-  typedef Templates37 type;
-};
-template 
-struct Templates {
-  typedef Templates38 type;
-};
-template 
-struct Templates {
-  typedef Templates39 type;
-};
-template 
-struct Templates {
-  typedef Templates40 type;
-};
-template 
-struct Templates {
-  typedef Templates41 type;
-};
-template 
-struct Templates {
-  typedef Templates42 type;
-};
-template 
-struct Templates {
-  typedef Templates43 type;
-};
-template 
-struct Templates {
-  typedef Templates44 type;
-};
-template 
-struct Templates {
-  typedef Templates45 type;
-};
-template 
-struct Templates {
-  typedef Templates46 type;
-};
-template 
-struct Templates {
-  typedef Templates47 type;
-};
-template 
-struct Templates {
-  typedef Templates48 type;
-};
-template 
-struct Templates {
-  typedef Templates49 type;
-};
-
-// The TypeList template makes it possible to use either a single type
-// or a Types<...> list in TYPED_TEST_CASE() and
-// INSTANTIATE_TYPED_TEST_CASE_P().
-
-template 
-struct TypeList {
-  typedef Types1 type;
-};
-
-template 
-struct TypeList > {
-  typedef typename Types::type type;
-};
-
-#endif  // GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_TYPE_UTIL_H_
-
-// Due to C++ preprocessor weirdness, we need double indirection to
-// concatenate two tokens when one of them is __LINE__.  Writing
-//
-//   foo ## __LINE__
-//
-// will result in the token foo__LINE__, instead of foo followed by
-// the current line number.  For more details, see
-// http://www.parashift.com/c++-faq-lite/misc-technical-issues.html#faq-39.6
-#define GTEST_CONCAT_TOKEN_(foo, bar) GTEST_CONCAT_TOKEN_IMPL_(foo, bar)
-#define GTEST_CONCAT_TOKEN_IMPL_(foo, bar) foo ## bar
-
-class ProtocolMessage;
-namespace proto2 { class Message; }
-
-namespace testing {
-
-// Forward declarations.
-
-class AssertionResult;                 // Result of an assertion.
-class Message;                         // Represents a failure message.
-class Test;                            // Represents a test.
-class TestInfo;                        // Information about a test.
-class TestPartResult;                  // Result of a test part.
-class UnitTest;                        // A collection of test cases.
-
-template 
-::std::string PrintToString(const T& value);
-
-namespace internal {
-
-struct TraceInfo;                      // Information about a trace point.
-class ScopedTrace;                     // Implements scoped trace.
-class TestInfoImpl;                    // Opaque implementation of TestInfo
-class UnitTestImpl;                    // Opaque implementation of UnitTest
-
-// How many times InitGoogleTest() has been called.
-GTEST_API_ extern int g_init_gtest_count;
-
-// The text used in failure messages to indicate the start of the
-// stack trace.
-GTEST_API_ extern const char kStackTraceMarker[];
-
-// Two overloaded helpers for checking at compile time whether an
-// expression is a null pointer literal (i.e. NULL or any 0-valued
-// compile-time integral constant).  Their return values have
-// different sizes, so we can use sizeof() to test which version is
-// picked by the compiler.  These helpers have no implementations, as
-// we only need their signatures.
-//
-// Given IsNullLiteralHelper(x), the compiler will pick the first
-// version if x can be implicitly converted to Secret*, and pick the
-// second version otherwise.  Since Secret is a secret and incomplete
-// type, the only expression a user can write that has type Secret* is
-// a null pointer literal.  Therefore, we know that x is a null
-// pointer literal if and only if the first version is picked by the
-// compiler.
-char IsNullLiteralHelper(Secret* p);
-char (&IsNullLiteralHelper(...))[2];  // NOLINT
-
-// A compile-time bool constant that is true if and only if x is a
-// null pointer literal (i.e. NULL or any 0-valued compile-time
-// integral constant).
-#ifdef GTEST_ELLIPSIS_NEEDS_POD_
-// We lose support for NULL detection where the compiler doesn't like
-// passing non-POD classes through ellipsis (...).
-# define GTEST_IS_NULL_LITERAL_(x) false
-#else
-# define GTEST_IS_NULL_LITERAL_(x) \
-    (sizeof(::testing::internal::IsNullLiteralHelper(x)) == 1)
-#endif  // GTEST_ELLIPSIS_NEEDS_POD_
-
-// Appends the user-supplied message to the Google-Test-generated message.
-GTEST_API_ std::string AppendUserMessage(
-    const std::string& gtest_msg, const Message& user_msg);
-
-#if GTEST_HAS_EXCEPTIONS
-
-// This exception is thrown by (and only by) a failed Google Test
-// assertion when GTEST_FLAG(throw_on_failure) is true (if exceptions
-// are enabled).  We derive it from std::runtime_error, which is for
-// errors presumably detectable only at run time.  Since
-// std::runtime_error inherits from std::exception, many testing
-// frameworks know how to extract and print the message inside it.
-class GTEST_API_ GoogleTestFailureException : public ::std::runtime_error {
- public:
-  explicit GoogleTestFailureException(const TestPartResult& failure);
-};
-
-#endif  // GTEST_HAS_EXCEPTIONS
-
-// A helper class for creating scoped traces in user programs.
-class GTEST_API_ ScopedTrace {
- public:
-  // The c'tor pushes the given source file location and message onto
-  // a trace stack maintained by Google Test.
-  ScopedTrace(const char* file, int line, const Message& message);
-
-  // The d'tor pops the info pushed by the c'tor.
-  //
-  // Note that the d'tor is not virtual in order to be efficient.
-  // Don't inherit from ScopedTrace!
-  ~ScopedTrace();
-
- private:
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ScopedTrace);
-} GTEST_ATTRIBUTE_UNUSED_;  // A ScopedTrace object does its job in its
-                            // c'tor and d'tor.  Therefore it doesn't
-                            // need to be used otherwise.
-
-// Constructs and returns the message for an equality assertion
-// (e.g. ASSERT_EQ, EXPECT_STREQ, etc) failure.
-//
-// The first four parameters are the expressions used in the assertion
-// and their values, as strings.  For example, for ASSERT_EQ(foo, bar)
-// where foo is 5 and bar is 6, we have:
-//
-//   expected_expression: "foo"
-//   actual_expression:   "bar"
-//   expected_value:      "5"
-//   actual_value:        "6"
-//
-// The ignoring_case parameter is true iff the assertion is a
-// *_STRCASEEQ*.  When it's true, the string " (ignoring case)" will
-// be inserted into the message.
-GTEST_API_ AssertionResult EqFailure(const char* expected_expression,
-                                     const char* actual_expression,
-                                     const std::string& expected_value,
-                                     const std::string& actual_value,
-                                     bool ignoring_case);
-
-// Constructs a failure message for Boolean assertions such as EXPECT_TRUE.
-GTEST_API_ std::string GetBoolAssertionFailureMessage(
-    const AssertionResult& assertion_result,
-    const char* expression_text,
-    const char* actual_predicate_value,
-    const char* expected_predicate_value);
-
-// This template class represents an IEEE floating-point number
-// (either single-precision or double-precision, depending on the
-// template parameters).
-//
-// The purpose of this class is to do more sophisticated number
-// comparison.  (Due to round-off error, etc, it's very unlikely that
-// two floating-points will be equal exactly.  Hence a naive
-// comparison by the == operation often doesn't work.)
-//
-// Format of IEEE floating-point:
-//
-//   The most-significant bit being the leftmost, an IEEE
-//   floating-point looks like
-//
-//     sign_bit exponent_bits fraction_bits
-//
-//   Here, sign_bit is a single bit that designates the sign of the
-//   number.
-//
-//   For float, there are 8 exponent bits and 23 fraction bits.
-//
-//   For double, there are 11 exponent bits and 52 fraction bits.
-//
-//   More details can be found at
-//   http://en.wikipedia.org/wiki/IEEE_floating-point_standard.
-//
-// Template parameter:
-//
-//   RawType: the raw floating-point type (either float or double)
-template 
-class FloatingPoint {
- public:
-  // Defines the unsigned integer type that has the same size as the
-  // floating point number.
-  typedef typename TypeWithSize::UInt Bits;
-
-  // Constants.
-
-  // # of bits in a number.
-  static const size_t kBitCount = 8*sizeof(RawType);
-
-  // # of fraction bits in a number.
-  static const size_t kFractionBitCount =
-    std::numeric_limits::digits - 1;
-
-  // # of exponent bits in a number.
-  static const size_t kExponentBitCount = kBitCount - 1 - kFractionBitCount;
-
-  // The mask for the sign bit.
-  static const Bits kSignBitMask = static_cast(1) << (kBitCount - 1);
-
-  // The mask for the fraction bits.
-  static const Bits kFractionBitMask =
-    ~static_cast(0) >> (kExponentBitCount + 1);
-
-  // The mask for the exponent bits.
-  static const Bits kExponentBitMask = ~(kSignBitMask | kFractionBitMask);
-
-  // How many ULP's (Units in the Last Place) we want to tolerate when
-  // comparing two numbers.  The larger the value, the more error we
-  // allow.  A 0 value means that two numbers must be exactly the same
-  // to be considered equal.
-  //
-  // The maximum error of a single floating-point operation is 0.5
-  // units in the last place.  On Intel CPU's, all floating-point
-  // calculations are done with 80-bit precision, while double has 64
-  // bits.  Therefore, 4 should be enough for ordinary use.
-  //
-  // See the following article for more details on ULP:
-  // http://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
-  static const size_t kMaxUlps = 4;
-
-  // Constructs a FloatingPoint from a raw floating-point number.
-  //
-  // On an Intel CPU, passing a non-normalized NAN (Not a Number)
-  // around may change its bits, although the new value is guaranteed
-  // to be also a NAN.  Therefore, don't expect this constructor to
-  // preserve the bits in x when x is a NAN.
-  explicit FloatingPoint(const RawType& x) { u_.value_ = x; }
-
-  // Static methods
-
-  // Reinterprets a bit pattern as a floating-point number.
-  //
-  // This function is needed to test the AlmostEquals() method.
-  static RawType ReinterpretBits(const Bits bits) {
-    FloatingPoint fp(0);
-    fp.u_.bits_ = bits;
-    return fp.u_.value_;
-  }
-
-  // Returns the floating-point number that represent positive infinity.
-  static RawType Infinity() {
-    return ReinterpretBits(kExponentBitMask);
-  }
-
-  // Returns the maximum representable finite floating-point number.
-  static RawType Max();
-
-  // Non-static methods
-
-  // Returns the bits that represents this number.
-  const Bits &bits() const { return u_.bits_; }
-
-  // Returns the exponent bits of this number.
-  Bits exponent_bits() const { return kExponentBitMask & u_.bits_; }
-
-  // Returns the fraction bits of this number.
-  Bits fraction_bits() const { return kFractionBitMask & u_.bits_; }
-
-  // Returns the sign bit of this number.
-  Bits sign_bit() const { return kSignBitMask & u_.bits_; }
-
-  // Returns true iff this is NAN (not a number).
-  bool is_nan() const {
-    // It's a NAN if the exponent bits are all ones and the fraction
-    // bits are not entirely zeros.
-    return (exponent_bits() == kExponentBitMask) && (fraction_bits() != 0);
-  }
-
-  // Returns true iff this number is at most kMaxUlps ULP's away from
-  // rhs.  In particular, this function:
-  //
-  //   - returns false if either number is (or both are) NAN.
-  //   - treats really large numbers as almost equal to infinity.
-  //   - thinks +0.0 and -0.0 are 0 DLP's apart.
-  bool AlmostEquals(const FloatingPoint& rhs) const {
-    // The IEEE standard says that any comparison operation involving
-    // a NAN must return false.
-    if (is_nan() || rhs.is_nan()) return false;
-
-    return DistanceBetweenSignAndMagnitudeNumbers(u_.bits_, rhs.u_.bits_)
-        <= kMaxUlps;
-  }
-
- private:
-  // The data type used to store the actual floating-point number.
-  union FloatingPointUnion {
-    RawType value_;  // The raw floating-point number.
-    Bits bits_;      // The bits that represent the number.
-  };
-
-  // Converts an integer from the sign-and-magnitude representation to
-  // the biased representation.  More precisely, let N be 2 to the
-  // power of (kBitCount - 1), an integer x is represented by the
-  // unsigned number x + N.
-  //
-  // For instance,
-  //
-  //   -N + 1 (the most negative number representable using
-  //          sign-and-magnitude) is represented by 1;
-  //   0      is represented by N; and
-  //   N - 1  (the biggest number representable using
-  //          sign-and-magnitude) is represented by 2N - 1.
-  //
-  // Read http://en.wikipedia.org/wiki/Signed_number_representations
-  // for more details on signed number representations.
-  static Bits SignAndMagnitudeToBiased(const Bits &sam) {
-    if (kSignBitMask & sam) {
-      // sam represents a negative number.
-      return ~sam + 1;
-    } else {
-      // sam represents a positive number.
-      return kSignBitMask | sam;
-    }
-  }
-
-  // Given two numbers in the sign-and-magnitude representation,
-  // returns the distance between them as an unsigned number.
-  static Bits DistanceBetweenSignAndMagnitudeNumbers(const Bits &sam1,
-                                                     const Bits &sam2) {
-    const Bits biased1 = SignAndMagnitudeToBiased(sam1);
-    const Bits biased2 = SignAndMagnitudeToBiased(sam2);
-    return (biased1 >= biased2) ? (biased1 - biased2) : (biased2 - biased1);
-  }
-
-  FloatingPointUnion u_;
-};
-
-// We cannot use std::numeric_limits::max() as it clashes with the max()
-// macro defined by .
-template <>
-inline float FloatingPoint::Max() { return FLT_MAX; }
-template <>
-inline double FloatingPoint::Max() { return DBL_MAX; }
-
-// Typedefs the instances of the FloatingPoint template class that we
-// care to use.
-typedef FloatingPoint Float;
-typedef FloatingPoint Double;
-
-// In order to catch the mistake of putting tests that use different
-// test fixture classes in the same test case, we need to assign
-// unique IDs to fixture classes and compare them.  The TypeId type is
-// used to hold such IDs.  The user should treat TypeId as an opaque
-// type: the only operation allowed on TypeId values is to compare
-// them for equality using the == operator.
-typedef const void* TypeId;
-
-template 
-class TypeIdHelper {
- public:
-  // dummy_ must not have a const type.  Otherwise an overly eager
-  // compiler (e.g. MSVC 7.1 & 8.0) may try to merge
-  // TypeIdHelper::dummy_ for different Ts as an "optimization".
-  static bool dummy_;
-};
-
-template 
-bool TypeIdHelper::dummy_ = false;
-
-// GetTypeId() returns the ID of type T.  Different values will be
-// returned for different types.  Calling the function twice with the
-// same type argument is guaranteed to return the same ID.
-template 
-TypeId GetTypeId() {
-  // The compiler is required to allocate a different
-  // TypeIdHelper::dummy_ variable for each T used to instantiate
-  // the template.  Therefore, the address of dummy_ is guaranteed to
-  // be unique.
-  return &(TypeIdHelper::dummy_);
-}
-
-// Returns the type ID of ::testing::Test.  Always call this instead
-// of GetTypeId< ::testing::Test>() to get the type ID of
-// ::testing::Test, as the latter may give the wrong result due to a
-// suspected linker bug when compiling Google Test as a Mac OS X
-// framework.
-GTEST_API_ TypeId GetTestTypeId();
-
-// Defines the abstract factory interface that creates instances
-// of a Test object.
-class TestFactoryBase {
- public:
-  virtual ~TestFactoryBase() {}
-
-  // Creates a test instance to run. The instance is both created and destroyed
-  // within TestInfoImpl::Run()
-  virtual Test* CreateTest() = 0;
-
- protected:
-  TestFactoryBase() {}
-
- private:
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestFactoryBase);
-};
-
-// This class provides implementation of TeastFactoryBase interface.
-// It is used in TEST and TEST_F macros.
-template 
-class TestFactoryImpl : public TestFactoryBase {
- public:
-  virtual Test* CreateTest() { return new TestClass; }
-};
-
-#if GTEST_OS_WINDOWS
-
-// Predicate-formatters for implementing the HRESULT checking macros
-// {ASSERT|EXPECT}_HRESULT_{SUCCEEDED|FAILED}
-// We pass a long instead of HRESULT to avoid causing an
-// include dependency for the HRESULT type.
-GTEST_API_ AssertionResult IsHRESULTSuccess(const char* expr,
-                                            long hr);  // NOLINT
-GTEST_API_ AssertionResult IsHRESULTFailure(const char* expr,
-                                            long hr);  // NOLINT
-
-#endif  // GTEST_OS_WINDOWS
-
-// Types of SetUpTestCase() and TearDownTestCase() functions.
-typedef void (*SetUpTestCaseFunc)();
-typedef void (*TearDownTestCaseFunc)();
-
-// Creates a new TestInfo object and registers it with Google Test;
-// returns the created object.
-//
-// Arguments:
-//
-//   test_case_name:   name of the test case
-//   name:             name of the test
-//   type_param        the name of the test's type parameter, or NULL if
-//                     this is not a typed or a type-parameterized test.
-//   value_param       text representation of the test's value parameter,
-//                     or NULL if this is not a type-parameterized test.
-//   fixture_class_id: ID of the test fixture class
-//   set_up_tc:        pointer to the function that sets up the test case
-//   tear_down_tc:     pointer to the function that tears down the test case
-//   factory:          pointer to the factory that creates a test object.
-//                     The newly created TestInfo instance will assume
-//                     ownership of the factory object.
-GTEST_API_ TestInfo* MakeAndRegisterTestInfo(
-    const char* test_case_name,
-    const char* name,
-    const char* type_param,
-    const char* value_param,
-    TypeId fixture_class_id,
-    SetUpTestCaseFunc set_up_tc,
-    TearDownTestCaseFunc tear_down_tc,
-    TestFactoryBase* factory);
-
-// If *pstr starts with the given prefix, modifies *pstr to be right
-// past the prefix and returns true; otherwise leaves *pstr unchanged
-// and returns false.  None of pstr, *pstr, and prefix can be NULL.
-GTEST_API_ bool SkipPrefix(const char* prefix, const char** pstr);
-
-#if GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
-
-// State of the definition of a type-parameterized test case.
-class GTEST_API_ TypedTestCasePState {
- public:
-  TypedTestCasePState() : registered_(false) {}
-
-  // Adds the given test name to defined_test_names_ and return true
-  // if the test case hasn't been registered; otherwise aborts the
-  // program.
-  bool AddTestName(const char* file, int line, const char* case_name,
-                   const char* test_name) {
-    if (registered_) {
-      fprintf(stderr, "%s Test %s must be defined before "
-              "REGISTER_TYPED_TEST_CASE_P(%s, ...).\n",
-              FormatFileLocation(file, line).c_str(), test_name, case_name);
-      fflush(stderr);
-      posix::Abort();
-    }
-    defined_test_names_.insert(test_name);
-    return true;
-  }
-
-  // Verifies that registered_tests match the test names in
-  // defined_test_names_; returns registered_tests if successful, or
-  // aborts the program otherwise.
-  const char* VerifyRegisteredTestNames(
-      const char* file, int line, const char* registered_tests);
-
- private:
-  bool registered_;
-  ::std::set defined_test_names_;
-};
-
-// Skips to the first non-space char after the first comma in 'str';
-// returns NULL if no comma is found in 'str'.
-inline const char* SkipComma(const char* str) {
-  const char* comma = strchr(str, ',');
-  if (comma == NULL) {
-    return NULL;
-  }
-  while (IsSpace(*(++comma))) {}
-  return comma;
-}
-
-// Returns the prefix of 'str' before the first comma in it; returns
-// the entire string if it contains no comma.
-inline std::string GetPrefixUntilComma(const char* str) {
-  const char* comma = strchr(str, ',');
-  return comma == NULL ? str : std::string(str, comma);
-}
-
-// TypeParameterizedTest::Register()
-// registers a list of type-parameterized tests with Google Test.  The
-// return value is insignificant - we just need to return something
-// such that we can call this function in a namespace scope.
-//
-// Implementation note: The GTEST_TEMPLATE_ macro declares a template
-// template parameter.  It's defined in gtest-type-util.h.
-template 
-class TypeParameterizedTest {
- public:
-  // 'index' is the index of the test in the type list 'Types'
-  // specified in INSTANTIATE_TYPED_TEST_CASE_P(Prefix, TestCase,
-  // Types).  Valid values for 'index' are [0, N - 1] where N is the
-  // length of Types.
-  static bool Register(const char* prefix, const char* case_name,
-                       const char* test_names, int index) {
-    typedef typename Types::Head Type;
-    typedef Fixture FixtureClass;
-    typedef typename GTEST_BIND_(TestSel, Type) TestClass;
-
-    // First, registers the first type-parameterized test in the type
-    // list.
-    MakeAndRegisterTestInfo(
-        (std::string(prefix) + (prefix[0] == '\0' ? "" : "/") + case_name + "/"
-         + StreamableToString(index)).c_str(),
-        GetPrefixUntilComma(test_names).c_str(),
-        GetTypeName().c_str(),
-        NULL,  // No value parameter.
-        GetTypeId(),
-        TestClass::SetUpTestCase,
-        TestClass::TearDownTestCase,
-        new TestFactoryImpl);
-
-    // Next, recurses (at compile time) with the tail of the type list.
-    return TypeParameterizedTest
-        ::Register(prefix, case_name, test_names, index + 1);
-  }
-};
-
-// The base case for the compile time recursion.
-template 
-class TypeParameterizedTest {
- public:
-  static bool Register(const char* /*prefix*/, const char* /*case_name*/,
-                       const char* /*test_names*/, int /*index*/) {
-    return true;
-  }
-};
-
-// TypeParameterizedTestCase::Register()
-// registers *all combinations* of 'Tests' and 'Types' with Google
-// Test.  The return value is insignificant - we just need to return
-// something such that we can call this function in a namespace scope.
-template 
-class TypeParameterizedTestCase {
- public:
-  static bool Register(const char* prefix, const char* case_name,
-                       const char* test_names) {
-    typedef typename Tests::Head Head;
-
-    // First, register the first test in 'Test' for each type in 'Types'.
-    TypeParameterizedTest::Register(
-        prefix, case_name, test_names, 0);
-
-    // Next, recurses (at compile time) with the tail of the test list.
-    return TypeParameterizedTestCase
-        ::Register(prefix, case_name, SkipComma(test_names));
-  }
-};
-
-// The base case for the compile time recursion.
-template 
-class TypeParameterizedTestCase {
- public:
-  static bool Register(const char* /*prefix*/, const char* /*case_name*/,
-                       const char* /*test_names*/) {
-    return true;
-  }
-};
-
-#endif  // GTEST_HAS_TYPED_TEST || GTEST_HAS_TYPED_TEST_P
-
-// Returns the current OS stack trace as an std::string.
-//
-// The maximum number of stack frames to be included is specified by
-// the gtest_stack_trace_depth flag.  The skip_count parameter
-// specifies the number of top frames to be skipped, which doesn't
-// count against the number of frames to be included.
-//
-// For example, if Foo() calls Bar(), which in turn calls
-// GetCurrentOsStackTraceExceptTop(..., 1), Foo() will be included in
-// the trace but Bar() and GetCurrentOsStackTraceExceptTop() won't.
-GTEST_API_ std::string GetCurrentOsStackTraceExceptTop(
-    UnitTest* unit_test, int skip_count);
-
-// Helpers for suppressing warnings on unreachable code or constant
-// condition.
-
-// Always returns true.
-GTEST_API_ bool AlwaysTrue();
-
-// Always returns false.
-inline bool AlwaysFalse() { return !AlwaysTrue(); }
-
-// Helper for suppressing false warning from Clang on a const char*
-// variable declared in a conditional expression always being NULL in
-// the else branch.
-struct GTEST_API_ ConstCharPtr {
-  ConstCharPtr(const char* str) : value(str) {}
-  operator bool() const { return true; }
-  const char* value;
-};
-
-// A simple Linear Congruential Generator for generating random
-// numbers with a uniform distribution.  Unlike rand() and srand(), it
-// doesn't use global state (and therefore can't interfere with user
-// code).  Unlike rand_r(), it's portable.  An LCG isn't very random,
-// but it's good enough for our purposes.
-class GTEST_API_ Random {
- public:
-  static const UInt32 kMaxRange = 1u << 31;
-
-  explicit Random(UInt32 seed) : state_(seed) {}
-
-  void Reseed(UInt32 seed) { state_ = seed; }
-
-  // Generates a random number from [0, range).  Crashes if 'range' is
-  // 0 or greater than kMaxRange.
-  UInt32 Generate(UInt32 range);
-
- private:
-  UInt32 state_;
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(Random);
-};
-
-// Defining a variable of type CompileAssertTypesEqual will cause a
-// compiler error iff T1 and T2 are different types.
-template 
-struct CompileAssertTypesEqual;
-
-template 
-struct CompileAssertTypesEqual {
-};
-
-// Removes the reference from a type if it is a reference type,
-// otherwise leaves it unchanged.  This is the same as
-// tr1::remove_reference, which is not widely available yet.
-template 
-struct RemoveReference { typedef T type; };  // NOLINT
-template 
-struct RemoveReference { typedef T type; };  // NOLINT
-
-// A handy wrapper around RemoveReference that works when the argument
-// T depends on template parameters.
-#define GTEST_REMOVE_REFERENCE_(T) \
-    typename ::testing::internal::RemoveReference::type
-
-// Removes const from a type if it is a const type, otherwise leaves
-// it unchanged.  This is the same as tr1::remove_const, which is not
-// widely available yet.
-template 
-struct RemoveConst { typedef T type; };  // NOLINT
-template 
-struct RemoveConst { typedef T type; };  // NOLINT
-
-// MSVC 8.0, Sun C++, and IBM XL C++ have a bug which causes the above
-// definition to fail to remove the const in 'const int[3]' and 'const
-// char[3][4]'.  The following specialization works around the bug.
-template 
-struct RemoveConst {
-  typedef typename RemoveConst::type type[N];
-};
-
-#if defined(_MSC_VER) && _MSC_VER < 1400
-// This is the only specialization that allows VC++ 7.1 to remove const in
-// 'const int[3] and 'const int[3][4]'.  However, it causes trouble with GCC
-// and thus needs to be conditionally compiled.
-template 
-struct RemoveConst {
-  typedef typename RemoveConst::type type[N];
-};
-#endif
-
-// A handy wrapper around RemoveConst that works when the argument
-// T depends on template parameters.
-#define GTEST_REMOVE_CONST_(T) \
-    typename ::testing::internal::RemoveConst::type
-
-// Turns const U&, U&, const U, and U all into U.
-#define GTEST_REMOVE_REFERENCE_AND_CONST_(T) \
-    GTEST_REMOVE_CONST_(GTEST_REMOVE_REFERENCE_(T))
-
-// Adds reference to a type if it is not a reference type,
-// otherwise leaves it unchanged.  This is the same as
-// tr1::add_reference, which is not widely available yet.
-template 
-struct AddReference { typedef T& type; };  // NOLINT
-template 
-struct AddReference { typedef T& type; };  // NOLINT
-
-// A handy wrapper around AddReference that works when the argument T
-// depends on template parameters.
-#define GTEST_ADD_REFERENCE_(T) \
-    typename ::testing::internal::AddReference::type
-
-// Adds a reference to const on top of T as necessary.  For example,
-// it transforms
-//
-//   char         ==> const char&
-//   const char   ==> const char&
-//   char&        ==> const char&
-//   const char&  ==> const char&
-//
-// The argument T must depend on some template parameters.
-#define GTEST_REFERENCE_TO_CONST_(T) \
-    GTEST_ADD_REFERENCE_(const GTEST_REMOVE_REFERENCE_(T))
-
-// ImplicitlyConvertible::value is a compile-time bool
-// constant that's true iff type From can be implicitly converted to
-// type To.
-template 
-class ImplicitlyConvertible {
- private:
-  // We need the following helper functions only for their types.
-  // They have no implementations.
-
-  // MakeFrom() is an expression whose type is From.  We cannot simply
-  // use From(), as the type From may not have a public default
-  // constructor.
-  static From MakeFrom();
-
-  // These two functions are overloaded.  Given an expression
-  // Helper(x), the compiler will pick the first version if x can be
-  // implicitly converted to type To; otherwise it will pick the
-  // second version.
-  //
-  // The first version returns a value of size 1, and the second
-  // version returns a value of size 2.  Therefore, by checking the
-  // size of Helper(x), which can be done at compile time, we can tell
-  // which version of Helper() is used, and hence whether x can be
-  // implicitly converted to type To.
-  static char Helper(To);
-  static char (&Helper(...))[2];  // NOLINT
-
-  // We have to put the 'public' section after the 'private' section,
-  // or MSVC refuses to compile the code.
- public:
-  // MSVC warns about implicitly converting from double to int for
-  // possible loss of data, so we need to temporarily disable the
-  // warning.
-#ifdef _MSC_VER
-# pragma warning(push)          // Saves the current warning state.
-# pragma warning(disable:4244)  // Temporarily disables warning 4244.
-
-  static const bool value =
-      sizeof(Helper(ImplicitlyConvertible::MakeFrom())) == 1;
-# pragma warning(pop)           // Restores the warning state.
-#elif defined(__BORLANDC__)
-  // C++Builder cannot use member overload resolution during template
-  // instantiation.  The simplest workaround is to use its C++0x type traits
-  // functions (C++Builder 2009 and above only).
-  static const bool value = __is_convertible(From, To);
-#else
-  static const bool value =
-      sizeof(Helper(ImplicitlyConvertible::MakeFrom())) == 1;
-#endif  // _MSV_VER
-};
-template 
-const bool ImplicitlyConvertible::value;
-
-// IsAProtocolMessage::value is a compile-time bool constant that's
-// true iff T is type ProtocolMessage, proto2::Message, or a subclass
-// of those.
-template 
-struct IsAProtocolMessage
-    : public bool_constant<
-  ImplicitlyConvertible::value ||
-  ImplicitlyConvertible::value> {
-};
-
-// When the compiler sees expression IsContainerTest(0), if C is an
-// STL-style container class, the first overload of IsContainerTest
-// will be viable (since both C::iterator* and C::const_iterator* are
-// valid types and NULL can be implicitly converted to them).  It will
-// be picked over the second overload as 'int' is a perfect match for
-// the type of argument 0.  If C::iterator or C::const_iterator is not
-// a valid type, the first overload is not viable, and the second
-// overload will be picked.  Therefore, we can determine whether C is
-// a container class by checking the type of IsContainerTest(0).
-// The value of the expression is insignificant.
-//
-// Note that we look for both C::iterator and C::const_iterator.  The
-// reason is that C++ injects the name of a class as a member of the
-// class itself (e.g. you can refer to class iterator as either
-// 'iterator' or 'iterator::iterator').  If we look for C::iterator
-// only, for example, we would mistakenly think that a class named
-// iterator is an STL container.
-//
-// Also note that the simpler approach of overloading
-// IsContainerTest(typename C::const_iterator*) and
-// IsContainerTest(...) doesn't work with Visual Age C++ and Sun C++.
-typedef int IsContainer;
-template 
-IsContainer IsContainerTest(int /* dummy */,
-                            typename C::iterator* /* it */ = NULL,
-                            typename C::const_iterator* /* const_it */ = NULL) {
-  return 0;
-}
-
-typedef char IsNotContainer;
-template 
-IsNotContainer IsContainerTest(long /* dummy */) { return '\0'; }
-
-// EnableIf::type is void when 'Cond' is true, and
-// undefined when 'Cond' is false.  To use SFINAE to make a function
-// overload only apply when a particular expression is true, add
-// "typename EnableIf::type* = 0" as the last parameter.
-template struct EnableIf;
-template<> struct EnableIf { typedef void type; };  // NOLINT
-
-// Utilities for native arrays.
-
-// ArrayEq() compares two k-dimensional native arrays using the
-// elements' operator==, where k can be any integer >= 0.  When k is
-// 0, ArrayEq() degenerates into comparing a single pair of values.
-
-template 
-bool ArrayEq(const T* lhs, size_t size, const U* rhs);
-
-// This generic version is used when k is 0.
-template 
-inline bool ArrayEq(const T& lhs, const U& rhs) { return lhs == rhs; }
-
-// This overload is used when k >= 1.
-template 
-inline bool ArrayEq(const T(&lhs)[N], const U(&rhs)[N]) {
-  return internal::ArrayEq(lhs, N, rhs);
-}
-
-// This helper reduces code bloat.  If we instead put its logic inside
-// the previous ArrayEq() function, arrays with different sizes would
-// lead to different copies of the template code.
-template 
-bool ArrayEq(const T* lhs, size_t size, const U* rhs) {
-  for (size_t i = 0; i != size; i++) {
-    if (!internal::ArrayEq(lhs[i], rhs[i]))
-      return false;
-  }
-  return true;
-}
-
-// Finds the first element in the iterator range [begin, end) that
-// equals elem.  Element may be a native array type itself.
-template 
-Iter ArrayAwareFind(Iter begin, Iter end, const Element& elem) {
-  for (Iter it = begin; it != end; ++it) {
-    if (internal::ArrayEq(*it, elem))
-      return it;
-  }
-  return end;
-}
-
-// CopyArray() copies a k-dimensional native array using the elements'
-// operator=, where k can be any integer >= 0.  When k is 0,
-// CopyArray() degenerates into copying a single value.
-
-template 
-void CopyArray(const T* from, size_t size, U* to);
-
-// This generic version is used when k is 0.
-template 
-inline void CopyArray(const T& from, U* to) { *to = from; }
-
-// This overload is used when k >= 1.
-template 
-inline void CopyArray(const T(&from)[N], U(*to)[N]) {
-  internal::CopyArray(from, N, *to);
-}
-
-// This helper reduces code bloat.  If we instead put its logic inside
-// the previous CopyArray() function, arrays with different sizes
-// would lead to different copies of the template code.
-template 
-void CopyArray(const T* from, size_t size, U* to) {
-  for (size_t i = 0; i != size; i++) {
-    internal::CopyArray(from[i], to + i);
-  }
-}
-
-// The relation between an NativeArray object (see below) and the
-// native array it represents.
-enum RelationToSource {
-  kReference,  // The NativeArray references the native array.
-  kCopy        // The NativeArray makes a copy of the native array and
-               // owns the copy.
-};
-
-// Adapts a native array to a read-only STL-style container.  Instead
-// of the complete STL container concept, this adaptor only implements
-// members useful for Google Mock's container matchers.  New members
-// should be added as needed.  To simplify the implementation, we only
-// support Element being a raw type (i.e. having no top-level const or
-// reference modifier).  It's the client's responsibility to satisfy
-// this requirement.  Element can be an array type itself (hence
-// multi-dimensional arrays are supported).
-template 
-class NativeArray {
- public:
-  // STL-style container typedefs.
-  typedef Element value_type;
-  typedef Element* iterator;
-  typedef const Element* const_iterator;
-
-  // Constructs from a native array.
-  NativeArray(const Element* array, size_t count, RelationToSource relation) {
-    Init(array, count, relation);
-  }
-
-  // Copy constructor.
-  NativeArray(const NativeArray& rhs) {
-    Init(rhs.array_, rhs.size_, rhs.relation_to_source_);
-  }
-
-  ~NativeArray() {
-    // Ensures that the user doesn't instantiate NativeArray with a
-    // const or reference type.
-    static_cast(StaticAssertTypeEqHelper());
-    if (relation_to_source_ == kCopy)
-      delete[] array_;
-  }
-
-  // STL-style container methods.
-  size_t size() const { return size_; }
-  const_iterator begin() const { return array_; }
-  const_iterator end() const { return array_ + size_; }
-  bool operator==(const NativeArray& rhs) const {
-    return size() == rhs.size() &&
-        ArrayEq(begin(), size(), rhs.begin());
-  }
-
- private:
-  // Initializes this object; makes a copy of the input array if
-  // 'relation' is kCopy.
-  void Init(const Element* array, size_t a_size, RelationToSource relation) {
-    if (relation == kReference) {
-      array_ = array;
-    } else {
-      Element* const copy = new Element[a_size];
-      CopyArray(array, a_size, copy);
-      array_ = copy;
-    }
-    size_ = a_size;
-    relation_to_source_ = relation;
-  }
-
-  const Element* array_;
-  size_t size_;
-  RelationToSource relation_to_source_;
-
-  GTEST_DISALLOW_ASSIGN_(NativeArray);
-};
-
-}  // namespace internal
-}  // namespace testing
-
-#define GTEST_MESSAGE_AT_(file, line, message, result_type) \
-  ::testing::internal::AssertHelper(result_type, file, line, message) \
-    = ::testing::Message()
-
-#define GTEST_MESSAGE_(message, result_type) \
-  GTEST_MESSAGE_AT_(__FILE__, __LINE__, message, result_type)
-
-#define GTEST_FATAL_FAILURE_(message) \
-  return GTEST_MESSAGE_(message, ::testing::TestPartResult::kFatalFailure)
-
-#define GTEST_NONFATAL_FAILURE_(message) \
-  GTEST_MESSAGE_(message, ::testing::TestPartResult::kNonFatalFailure)
-
-#define GTEST_SUCCESS_(message) \
-  GTEST_MESSAGE_(message, ::testing::TestPartResult::kSuccess)
-
-// Suppresses MSVC warnings 4072 (unreachable code) for the code following
-// statement if it returns or throws (or doesn't return or throw in some
-// situations).
-#define GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement) \
-  if (::testing::internal::AlwaysTrue()) { statement; }
-
-#define GTEST_TEST_THROW_(statement, expected_exception, fail) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (::testing::internal::ConstCharPtr gtest_msg = "") { \
-    bool gtest_caught_expected = false; \
-    try { \
-      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
-    } \
-    catch (expected_exception const&) { \
-      gtest_caught_expected = true; \
-    } \
-    catch (...) { \
-      gtest_msg.value = \
-          "Expected: " #statement " throws an exception of type " \
-          #expected_exception ".\n  Actual: it throws a different type."; \
-      goto GTEST_CONCAT_TOKEN_(gtest_label_testthrow_, __LINE__); \
-    } \
-    if (!gtest_caught_expected) { \
-      gtest_msg.value = \
-          "Expected: " #statement " throws an exception of type " \
-          #expected_exception ".\n  Actual: it throws nothing."; \
-      goto GTEST_CONCAT_TOKEN_(gtest_label_testthrow_, __LINE__); \
-    } \
-  } else \
-    GTEST_CONCAT_TOKEN_(gtest_label_testthrow_, __LINE__): \
-      fail(gtest_msg.value)
-
-#define GTEST_TEST_NO_THROW_(statement, fail) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (::testing::internal::AlwaysTrue()) { \
-    try { \
-      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
-    } \
-    catch (...) { \
-      goto GTEST_CONCAT_TOKEN_(gtest_label_testnothrow_, __LINE__); \
-    } \
-  } else \
-    GTEST_CONCAT_TOKEN_(gtest_label_testnothrow_, __LINE__): \
-      fail("Expected: " #statement " doesn't throw an exception.\n" \
-           "  Actual: it throws.")
-
-#define GTEST_TEST_ANY_THROW_(statement, fail) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (::testing::internal::AlwaysTrue()) { \
-    bool gtest_caught_any = false; \
-    try { \
-      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
-    } \
-    catch (...) { \
-      gtest_caught_any = true; \
-    } \
-    if (!gtest_caught_any) { \
-      goto GTEST_CONCAT_TOKEN_(gtest_label_testanythrow_, __LINE__); \
-    } \
-  } else \
-    GTEST_CONCAT_TOKEN_(gtest_label_testanythrow_, __LINE__): \
-      fail("Expected: " #statement " throws an exception.\n" \
-           "  Actual: it doesn't.")
-
-
-// Implements Boolean test assertions such as EXPECT_TRUE. expression can be
-// either a boolean expression or an AssertionResult. text is a textual
-// represenation of expression as it was passed into the EXPECT_TRUE.
-#define GTEST_TEST_BOOLEAN_(expression, text, actual, expected, fail) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (const ::testing::AssertionResult gtest_ar_ = \
-      ::testing::AssertionResult(expression)) \
-    ; \
-  else \
-    fail(::testing::internal::GetBoolAssertionFailureMessage(\
-        gtest_ar_, text, #actual, #expected).c_str())
-
-#define GTEST_TEST_NO_FATAL_FAILURE_(statement, fail) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (::testing::internal::AlwaysTrue()) { \
-    ::testing::internal::HasNewFatalFailureHelper gtest_fatal_failure_checker; \
-    GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
-    if (gtest_fatal_failure_checker.has_new_fatal_failure()) { \
-      goto GTEST_CONCAT_TOKEN_(gtest_label_testnofatal_, __LINE__); \
-    } \
-  } else \
-    GTEST_CONCAT_TOKEN_(gtest_label_testnofatal_, __LINE__): \
-      fail("Expected: " #statement " doesn't generate new fatal " \
-           "failures in the current thread.\n" \
-           "  Actual: it does.")
-
-// Expands to the name of the class that implements the given test.
-#define GTEST_TEST_CLASS_NAME_(test_case_name, test_name) \
-  test_case_name##_##test_name##_Test
-
-// Helper macro for defining tests.
-#define GTEST_TEST_(test_case_name, test_name, parent_class, parent_id)\
-class GTEST_TEST_CLASS_NAME_(test_case_name, test_name) : public parent_class {\
- public:\
-  GTEST_TEST_CLASS_NAME_(test_case_name, test_name)() {}\
- private:\
-  virtual void TestBody();\
-  static ::testing::TestInfo* const test_info_ GTEST_ATTRIBUTE_UNUSED_;\
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(\
-      GTEST_TEST_CLASS_NAME_(test_case_name, test_name));\
-};\
-\
-::testing::TestInfo* const GTEST_TEST_CLASS_NAME_(test_case_name, test_name)\
-  ::test_info_ =\
-    ::testing::internal::MakeAndRegisterTestInfo(\
-        #test_case_name, #test_name, NULL, NULL, \
-        (parent_id), \
-        parent_class::SetUpTestCase, \
-        parent_class::TearDownTestCase, \
-        new ::testing::internal::TestFactoryImpl<\
-            GTEST_TEST_CLASS_NAME_(test_case_name, test_name)>);\
-void GTEST_TEST_CLASS_NAME_(test_case_name, test_name)::TestBody()
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_INTERNAL_H_
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-//
-// The Google C++ Testing Framework (Google Test)
-//
-// This header file defines the public API for death tests.  It is
-// #included by gtest.h so a user doesn't need to include this
-// directly.
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_DEATH_TEST_H_
-#define GTEST_INCLUDE_GTEST_GTEST_DEATH_TEST_H_
-
-// Copyright 2005, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Authors: wan@google.com (Zhanyong Wan), eefacm@gmail.com (Sean Mcafee)
-//
-// The Google C++ Testing Framework (Google Test)
-//
-// This header file defines internal utilities needed for implementing
-// death tests.  They are subject to change without notice.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_DEATH_TEST_INTERNAL_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_DEATH_TEST_INTERNAL_H_
-
-
-#include 
-
-namespace testing {
-namespace internal {
-
-GTEST_DECLARE_string_(internal_run_death_test);
-
-// Names of the flags (needed for parsing Google Test flags).
-const char kDeathTestStyleFlag[] = "death_test_style";
-const char kDeathTestUseFork[] = "death_test_use_fork";
-const char kInternalRunDeathTestFlag[] = "internal_run_death_test";
-
-#if GTEST_HAS_DEATH_TEST
-
-// DeathTest is a class that hides much of the complexity of the
-// GTEST_DEATH_TEST_ macro.  It is abstract; its static Create method
-// returns a concrete class that depends on the prevailing death test
-// style, as defined by the --gtest_death_test_style and/or
-// --gtest_internal_run_death_test flags.
-
-// In describing the results of death tests, these terms are used with
-// the corresponding definitions:
-//
-// exit status:  The integer exit information in the format specified
-//               by wait(2)
-// exit code:    The integer code passed to exit(3), _exit(2), or
-//               returned from main()
-class GTEST_API_ DeathTest {
- public:
-  // Create returns false if there was an error determining the
-  // appropriate action to take for the current death test; for example,
-  // if the gtest_death_test_style flag is set to an invalid value.
-  // The LastMessage method will return a more detailed message in that
-  // case.  Otherwise, the DeathTest pointer pointed to by the "test"
-  // argument is set.  If the death test should be skipped, the pointer
-  // is set to NULL; otherwise, it is set to the address of a new concrete
-  // DeathTest object that controls the execution of the current test.
-  static bool Create(const char* statement, const RE* regex,
-                     const char* file, int line, DeathTest** test);
-  DeathTest();
-  virtual ~DeathTest() { }
-
-  // A helper class that aborts a death test when it's deleted.
-  class ReturnSentinel {
-   public:
-    explicit ReturnSentinel(DeathTest* test) : test_(test) { }
-    ~ReturnSentinel() { test_->Abort(TEST_ENCOUNTERED_RETURN_STATEMENT); }
-   private:
-    DeathTest* const test_;
-    GTEST_DISALLOW_COPY_AND_ASSIGN_(ReturnSentinel);
-  } GTEST_ATTRIBUTE_UNUSED_;
-
-  // An enumeration of possible roles that may be taken when a death
-  // test is encountered.  EXECUTE means that the death test logic should
-  // be executed immediately.  OVERSEE means that the program should prepare
-  // the appropriate environment for a child process to execute the death
-  // test, then wait for it to complete.
-  enum TestRole { OVERSEE_TEST, EXECUTE_TEST };
-
-  // An enumeration of the three reasons that a test might be aborted.
-  enum AbortReason {
-    TEST_ENCOUNTERED_RETURN_STATEMENT,
-    TEST_THREW_EXCEPTION,
-    TEST_DID_NOT_DIE
-  };
-
-  // Assumes one of the above roles.
-  virtual TestRole AssumeRole() = 0;
-
-  // Waits for the death test to finish and returns its status.
-  virtual int Wait() = 0;
-
-  // Returns true if the death test passed; that is, the test process
-  // exited during the test, its exit status matches a user-supplied
-  // predicate, and its stderr output matches a user-supplied regular
-  // expression.
-  // The user-supplied predicate may be a macro expression rather
-  // than a function pointer or functor, or else Wait and Passed could
-  // be combined.
-  virtual bool Passed(bool exit_status_ok) = 0;
-
-  // Signals that the death test did not die as expected.
-  virtual void Abort(AbortReason reason) = 0;
-
-  // Returns a human-readable outcome message regarding the outcome of
-  // the last death test.
-  static const char* LastMessage();
-
-  static void set_last_death_test_message(const std::string& message);
-
- private:
-  // A string containing a description of the outcome of the last death test.
-  static std::string last_death_test_message_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(DeathTest);
-};
-
-// Factory interface for death tests.  May be mocked out for testing.
-class DeathTestFactory {
- public:
-  virtual ~DeathTestFactory() { }
-  virtual bool Create(const char* statement, const RE* regex,
-                      const char* file, int line, DeathTest** test) = 0;
-};
-
-// A concrete DeathTestFactory implementation for normal use.
-class DefaultDeathTestFactory : public DeathTestFactory {
- public:
-  virtual bool Create(const char* statement, const RE* regex,
-                      const char* file, int line, DeathTest** test);
-};
-
-// Returns true if exit_status describes a process that was terminated
-// by a signal, or exited normally with a nonzero exit code.
-GTEST_API_ bool ExitedUnsuccessfully(int exit_status);
-
-// Traps C++ exceptions escaping statement and reports them as test
-// failures. Note that trapping SEH exceptions is not implemented here.
-# if GTEST_HAS_EXCEPTIONS
-#  define GTEST_EXECUTE_DEATH_TEST_STATEMENT_(statement, death_test) \
-  try { \
-    GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
-  } catch (const ::std::exception& gtest_exception) { \
-    fprintf(\
-        stderr, \
-        "\n%s: Caught std::exception-derived exception escaping the " \
-        "death test statement. Exception message: %s\n", \
-        ::testing::internal::FormatFileLocation(__FILE__, __LINE__).c_str(), \
-        gtest_exception.what()); \
-    fflush(stderr); \
-    death_test->Abort(::testing::internal::DeathTest::TEST_THREW_EXCEPTION); \
-  } catch (...) { \
-    death_test->Abort(::testing::internal::DeathTest::TEST_THREW_EXCEPTION); \
-  }
-
-# else
-#  define GTEST_EXECUTE_DEATH_TEST_STATEMENT_(statement, death_test) \
-  GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement)
-
-# endif
-
-// This macro is for implementing ASSERT_DEATH*, EXPECT_DEATH*,
-// ASSERT_EXIT*, and EXPECT_EXIT*.
-# define GTEST_DEATH_TEST_(statement, predicate, regex, fail) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (::testing::internal::AlwaysTrue()) { \
-    const ::testing::internal::RE& gtest_regex = (regex); \
-    ::testing::internal::DeathTest* gtest_dt; \
-    if (!::testing::internal::DeathTest::Create(#statement, >est_regex, \
-        __FILE__, __LINE__, >est_dt)) { \
-      goto GTEST_CONCAT_TOKEN_(gtest_label_, __LINE__); \
-    } \
-    if (gtest_dt != NULL) { \
-      ::testing::internal::scoped_ptr< ::testing::internal::DeathTest> \
-          gtest_dt_ptr(gtest_dt); \
-      switch (gtest_dt->AssumeRole()) { \
-        case ::testing::internal::DeathTest::OVERSEE_TEST: \
-          if (!gtest_dt->Passed(predicate(gtest_dt->Wait()))) { \
-            goto GTEST_CONCAT_TOKEN_(gtest_label_, __LINE__); \
-          } \
-          break; \
-        case ::testing::internal::DeathTest::EXECUTE_TEST: { \
-          ::testing::internal::DeathTest::ReturnSentinel \
-              gtest_sentinel(gtest_dt); \
-          GTEST_EXECUTE_DEATH_TEST_STATEMENT_(statement, gtest_dt); \
-          gtest_dt->Abort(::testing::internal::DeathTest::TEST_DID_NOT_DIE); \
-          break; \
-        } \
-        default: \
-          break; \
-      } \
-    } \
-  } else \
-    GTEST_CONCAT_TOKEN_(gtest_label_, __LINE__): \
-      fail(::testing::internal::DeathTest::LastMessage())
-// The symbol "fail" here expands to something into which a message
-// can be streamed.
-
-// This macro is for implementing ASSERT/EXPECT_DEBUG_DEATH when compiled in
-// NDEBUG mode. In this case we need the statements to be executed, the regex is
-// ignored, and the macro must accept a streamed message even though the message
-// is never printed.
-# define GTEST_EXECUTE_STATEMENT_(statement, regex) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (::testing::internal::AlwaysTrue()) { \
-     GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
-  } else \
-    ::testing::Message()
-
-// A class representing the parsed contents of the
-// --gtest_internal_run_death_test flag, as it existed when
-// RUN_ALL_TESTS was called.
-class InternalRunDeathTestFlag {
- public:
-  InternalRunDeathTestFlag(const std::string& a_file,
-                           int a_line,
-                           int an_index,
-                           int a_write_fd)
-      : file_(a_file), line_(a_line), index_(an_index),
-        write_fd_(a_write_fd) {}
-
-  ~InternalRunDeathTestFlag() {
-    if (write_fd_ >= 0)
-      posix::Close(write_fd_);
-  }
-
-  const std::string& file() const { return file_; }
-  int line() const { return line_; }
-  int index() const { return index_; }
-  int write_fd() const { return write_fd_; }
-
- private:
-  std::string file_;
-  int line_;
-  int index_;
-  int write_fd_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(InternalRunDeathTestFlag);
-};
-
-// Returns a newly created InternalRunDeathTestFlag object with fields
-// initialized from the GTEST_FLAG(internal_run_death_test) flag if
-// the flag is specified; otherwise returns NULL.
-InternalRunDeathTestFlag* ParseInternalRunDeathTestFlag();
-
-#else  // GTEST_HAS_DEATH_TEST
-
-// This macro is used for implementing macros such as
-// EXPECT_DEATH_IF_SUPPORTED and ASSERT_DEATH_IF_SUPPORTED on systems where
-// death tests are not supported. Those macros must compile on such systems
-// iff EXPECT_DEATH and ASSERT_DEATH compile with the same parameters on
-// systems that support death tests. This allows one to write such a macro
-// on a system that does not support death tests and be sure that it will
-// compile on a death-test supporting system.
-//
-// Parameters:
-//   statement -  A statement that a macro such as EXPECT_DEATH would test
-//                for program termination. This macro has to make sure this
-//                statement is compiled but not executed, to ensure that
-//                EXPECT_DEATH_IF_SUPPORTED compiles with a certain
-//                parameter iff EXPECT_DEATH compiles with it.
-//   regex     -  A regex that a macro such as EXPECT_DEATH would use to test
-//                the output of statement.  This parameter has to be
-//                compiled but not evaluated by this macro, to ensure that
-//                this macro only accepts expressions that a macro such as
-//                EXPECT_DEATH would accept.
-//   terminator - Must be an empty statement for EXPECT_DEATH_IF_SUPPORTED
-//                and a return statement for ASSERT_DEATH_IF_SUPPORTED.
-//                This ensures that ASSERT_DEATH_IF_SUPPORTED will not
-//                compile inside functions where ASSERT_DEATH doesn't
-//                compile.
-//
-//  The branch that has an always false condition is used to ensure that
-//  statement and regex are compiled (and thus syntactically correct) but
-//  never executed. The unreachable code macro protects the terminator
-//  statement from generating an 'unreachable code' warning in case
-//  statement unconditionally returns or throws. The Message constructor at
-//  the end allows the syntax of streaming additional messages into the
-//  macro, for compilational compatibility with EXPECT_DEATH/ASSERT_DEATH.
-# define GTEST_UNSUPPORTED_DEATH_TEST_(statement, regex, terminator) \
-    GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-    if (::testing::internal::AlwaysTrue()) { \
-      GTEST_LOG_(WARNING) \
-          << "Death tests are not supported on this platform.\n" \
-          << "Statement '" #statement "' cannot be verified."; \
-    } else if (::testing::internal::AlwaysFalse()) { \
-      ::testing::internal::RE::PartialMatch(".*", (regex)); \
-      GTEST_SUPPRESS_UNREACHABLE_CODE_WARNING_BELOW_(statement); \
-      terminator; \
-    } else \
-      ::testing::Message()
-
-#endif  // GTEST_HAS_DEATH_TEST
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_DEATH_TEST_INTERNAL_H_
-
-namespace testing {
-
-// This flag controls the style of death tests.  Valid values are "threadsafe",
-// meaning that the death test child process will re-execute the test binary
-// from the start, running only a single death test, or "fast",
-// meaning that the child process will execute the test logic immediately
-// after forking.
-GTEST_DECLARE_string_(death_test_style);
-
-#if GTEST_HAS_DEATH_TEST
-
-namespace internal {
-
-// Returns a Boolean value indicating whether the caller is currently
-// executing in the context of the death test child process.  Tools such as
-// Valgrind heap checkers may need this to modify their behavior in death
-// tests.  IMPORTANT: This is an internal utility.  Using it may break the
-// implementation of death tests.  User code MUST NOT use it.
-GTEST_API_ bool InDeathTestChild();
-
-}  // namespace internal
-
-// The following macros are useful for writing death tests.
-
-// Here's what happens when an ASSERT_DEATH* or EXPECT_DEATH* is
-// executed:
-//
-//   1. It generates a warning if there is more than one active
-//   thread.  This is because it's safe to fork() or clone() only
-//   when there is a single thread.
-//
-//   2. The parent process clone()s a sub-process and runs the death
-//   test in it; the sub-process exits with code 0 at the end of the
-//   death test, if it hasn't exited already.
-//
-//   3. The parent process waits for the sub-process to terminate.
-//
-//   4. The parent process checks the exit code and error message of
-//   the sub-process.
-//
-// Examples:
-//
-//   ASSERT_DEATH(server.SendMessage(56, "Hello"), "Invalid port number");
-//   for (int i = 0; i < 5; i++) {
-//     EXPECT_DEATH(server.ProcessRequest(i),
-//                  "Invalid request .* in ProcessRequest()")
-//                  << "Failed to die on request " << i;
-//   }
-//
-//   ASSERT_EXIT(server.ExitNow(), ::testing::ExitedWithCode(0), "Exiting");
-//
-//   bool KilledBySIGHUP(int exit_code) {
-//     return WIFSIGNALED(exit_code) && WTERMSIG(exit_code) == SIGHUP;
-//   }
-//
-//   ASSERT_EXIT(client.HangUpServer(), KilledBySIGHUP, "Hanging up!");
-//
-// On the regular expressions used in death tests:
-//
-//   On POSIX-compliant systems (*nix), we use the  library,
-//   which uses the POSIX extended regex syntax.
-//
-//   On other platforms (e.g. Windows), we only support a simple regex
-//   syntax implemented as part of Google Test.  This limited
-//   implementation should be enough most of the time when writing
-//   death tests; though it lacks many features you can find in PCRE
-//   or POSIX extended regex syntax.  For example, we don't support
-//   union ("x|y"), grouping ("(xy)"), brackets ("[xy]"), and
-//   repetition count ("x{5,7}"), among others.
-//
-//   Below is the syntax that we do support.  We chose it to be a
-//   subset of both PCRE and POSIX extended regex, so it's easy to
-//   learn wherever you come from.  In the following: 'A' denotes a
-//   literal character, period (.), or a single \\ escape sequence;
-//   'x' and 'y' denote regular expressions; 'm' and 'n' are for
-//   natural numbers.
-//
-//     c     matches any literal character c
-//     \\d   matches any decimal digit
-//     \\D   matches any character that's not a decimal digit
-//     \\f   matches \f
-//     \\n   matches \n
-//     \\r   matches \r
-//     \\s   matches any ASCII whitespace, including \n
-//     \\S   matches any character that's not a whitespace
-//     \\t   matches \t
-//     \\v   matches \v
-//     \\w   matches any letter, _, or decimal digit
-//     \\W   matches any character that \\w doesn't match
-//     \\c   matches any literal character c, which must be a punctuation
-//     .     matches any single character except \n
-//     A?    matches 0 or 1 occurrences of A
-//     A*    matches 0 or many occurrences of A
-//     A+    matches 1 or many occurrences of A
-//     ^     matches the beginning of a string (not that of each line)
-//     $     matches the end of a string (not that of each line)
-//     xy    matches x followed by y
-//
-//   If you accidentally use PCRE or POSIX extended regex features
-//   not implemented by us, you will get a run-time failure.  In that
-//   case, please try to rewrite your regular expression within the
-//   above syntax.
-//
-//   This implementation is *not* meant to be as highly tuned or robust
-//   as a compiled regex library, but should perform well enough for a
-//   death test, which already incurs significant overhead by launching
-//   a child process.
-//
-// Known caveats:
-//
-//   A "threadsafe" style death test obtains the path to the test
-//   program from argv[0] and re-executes it in the sub-process.  For
-//   simplicity, the current implementation doesn't search the PATH
-//   when launching the sub-process.  This means that the user must
-//   invoke the test program via a path that contains at least one
-//   path separator (e.g. path/to/foo_test and
-//   /absolute/path/to/bar_test are fine, but foo_test is not).  This
-//   is rarely a problem as people usually don't put the test binary
-//   directory in PATH.
-//
-// TODO(wan@google.com): make thread-safe death tests search the PATH.
-
-// Asserts that a given statement causes the program to exit, with an
-// integer exit status that satisfies predicate, and emitting error output
-// that matches regex.
-# define ASSERT_EXIT(statement, predicate, regex) \
-    GTEST_DEATH_TEST_(statement, predicate, regex, GTEST_FATAL_FAILURE_)
-
-// Like ASSERT_EXIT, but continues on to successive tests in the
-// test case, if any:
-# define EXPECT_EXIT(statement, predicate, regex) \
-    GTEST_DEATH_TEST_(statement, predicate, regex, GTEST_NONFATAL_FAILURE_)
-
-// Asserts that a given statement causes the program to exit, either by
-// explicitly exiting with a nonzero exit code or being killed by a
-// signal, and emitting error output that matches regex.
-# define ASSERT_DEATH(statement, regex) \
-    ASSERT_EXIT(statement, ::testing::internal::ExitedUnsuccessfully, regex)
-
-// Like ASSERT_DEATH, but continues on to successive tests in the
-// test case, if any:
-# define EXPECT_DEATH(statement, regex) \
-    EXPECT_EXIT(statement, ::testing::internal::ExitedUnsuccessfully, regex)
-
-// Two predicate classes that can be used in {ASSERT,EXPECT}_EXIT*:
-
-// Tests that an exit code describes a normal exit with a given exit code.
-class GTEST_API_ ExitedWithCode {
- public:
-  explicit ExitedWithCode(int exit_code);
-  bool operator()(int exit_status) const;
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ExitedWithCode& other);
-
-  const int exit_code_;
-};
-
-# if !GTEST_OS_WINDOWS
-// Tests that an exit code describes an exit due to termination by a
-// given signal.
-class GTEST_API_ KilledBySignal {
- public:
-  explicit KilledBySignal(int signum);
-  bool operator()(int exit_status) const;
- private:
-  const int signum_;
-};
-# endif  // !GTEST_OS_WINDOWS
-
-// EXPECT_DEBUG_DEATH asserts that the given statements die in debug mode.
-// The death testing framework causes this to have interesting semantics,
-// since the sideeffects of the call are only visible in opt mode, and not
-// in debug mode.
-//
-// In practice, this can be used to test functions that utilize the
-// LOG(DFATAL) macro using the following style:
-//
-// int DieInDebugOr12(int* sideeffect) {
-//   if (sideeffect) {
-//     *sideeffect = 12;
-//   }
-//   LOG(DFATAL) << "death";
-//   return 12;
-// }
-//
-// TEST(TestCase, TestDieOr12WorksInDgbAndOpt) {
-//   int sideeffect = 0;
-//   // Only asserts in dbg.
-//   EXPECT_DEBUG_DEATH(DieInDebugOr12(&sideeffect), "death");
-//
-// #ifdef NDEBUG
-//   // opt-mode has sideeffect visible.
-//   EXPECT_EQ(12, sideeffect);
-// #else
-//   // dbg-mode no visible sideeffect.
-//   EXPECT_EQ(0, sideeffect);
-// #endif
-// }
-//
-// This will assert that DieInDebugReturn12InOpt() crashes in debug
-// mode, usually due to a DCHECK or LOG(DFATAL), but returns the
-// appropriate fallback value (12 in this case) in opt mode. If you
-// need to test that a function has appropriate side-effects in opt
-// mode, include assertions against the side-effects.  A general
-// pattern for this is:
-//
-// EXPECT_DEBUG_DEATH({
-//   // Side-effects here will have an effect after this statement in
-//   // opt mode, but none in debug mode.
-//   EXPECT_EQ(12, DieInDebugOr12(&sideeffect));
-// }, "death");
-//
-# ifdef NDEBUG
-
-#  define EXPECT_DEBUG_DEATH(statement, regex) \
-  GTEST_EXECUTE_STATEMENT_(statement, regex)
-
-#  define ASSERT_DEBUG_DEATH(statement, regex) \
-  GTEST_EXECUTE_STATEMENT_(statement, regex)
-
-# else
-
-#  define EXPECT_DEBUG_DEATH(statement, regex) \
-  EXPECT_DEATH(statement, regex)
-
-#  define ASSERT_DEBUG_DEATH(statement, regex) \
-  ASSERT_DEATH(statement, regex)
-
-# endif  // NDEBUG for EXPECT_DEBUG_DEATH
-#endif  // GTEST_HAS_DEATH_TEST
-
-// EXPECT_DEATH_IF_SUPPORTED(statement, regex) and
-// ASSERT_DEATH_IF_SUPPORTED(statement, regex) expand to real death tests if
-// death tests are supported; otherwise they just issue a warning.  This is
-// useful when you are combining death test assertions with normal test
-// assertions in one test.
-#if GTEST_HAS_DEATH_TEST
-# define EXPECT_DEATH_IF_SUPPORTED(statement, regex) \
-    EXPECT_DEATH(statement, regex)
-# define ASSERT_DEATH_IF_SUPPORTED(statement, regex) \
-    ASSERT_DEATH(statement, regex)
-#else
-# define EXPECT_DEATH_IF_SUPPORTED(statement, regex) \
-    GTEST_UNSUPPORTED_DEATH_TEST_(statement, regex, )
-# define ASSERT_DEATH_IF_SUPPORTED(statement, regex) \
-    GTEST_UNSUPPORTED_DEATH_TEST_(statement, regex, return)
-#endif
-
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_DEATH_TEST_H_
-// This file was GENERATED by command:
-//     pump.py gtest-param-test.h.pump
-// DO NOT EDIT BY HAND!!!
-
-// Copyright 2008, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Authors: vladl@google.com (Vlad Losev)
-//
-// Macros and functions for implementing parameterized tests
-// in Google C++ Testing Framework (Google Test)
-//
-// This file is generated by a SCRIPT.  DO NOT EDIT BY HAND!
-//
-#ifndef GTEST_INCLUDE_GTEST_GTEST_PARAM_TEST_H_
-#define GTEST_INCLUDE_GTEST_GTEST_PARAM_TEST_H_
-
-
-// Value-parameterized tests allow you to test your code with different
-// parameters without writing multiple copies of the same test.
-//
-// Here is how you use value-parameterized tests:
-
-#if 0
-
-// To write value-parameterized tests, first you should define a fixture
-// class. It is usually derived from testing::TestWithParam (see below for
-// another inheritance scheme that's sometimes useful in more complicated
-// class hierarchies), where the type of your parameter values.
-// TestWithParam is itself derived from testing::Test. T can be any
-// copyable type. If it's a raw pointer, you are responsible for managing the
-// lifespan of the pointed values.
-
-class FooTest : public ::testing::TestWithParam {
-  // You can implement all the usual class fixture members here.
-};
-
-// Then, use the TEST_P macro to define as many parameterized tests
-// for this fixture as you want. The _P suffix is for "parameterized"
-// or "pattern", whichever you prefer to think.
-
-TEST_P(FooTest, DoesBlah) {
-  // Inside a test, access the test parameter with the GetParam() method
-  // of the TestWithParam class:
-  EXPECT_TRUE(foo.Blah(GetParam()));
-  ...
-}
-
-TEST_P(FooTest, HasBlahBlah) {
-  ...
-}
-
-// Finally, you can use INSTANTIATE_TEST_CASE_P to instantiate the test
-// case with any set of parameters you want. Google Test defines a number
-// of functions for generating test parameters. They return what we call
-// (surprise!) parameter generators. Here is a  summary of them, which
-// are all in the testing namespace:
-//
-//
-//  Range(begin, end [, step]) - Yields values {begin, begin+step,
-//                               begin+step+step, ...}. The values do not
-//                               include end. step defaults to 1.
-//  Values(v1, v2, ..., vN)    - Yields values {v1, v2, ..., vN}.
-//  ValuesIn(container)        - Yields values from a C-style array, an STL
-//  ValuesIn(begin,end)          container, or an iterator range [begin, end).
-//  Bool()                     - Yields sequence {false, true}.
-//  Combine(g1, g2, ..., gN)   - Yields all combinations (the Cartesian product
-//                               for the math savvy) of the values generated
-//                               by the N generators.
-//
-// For more details, see comments at the definitions of these functions below
-// in this file.
-//
-// The following statement will instantiate tests from the FooTest test case
-// each with parameter values "meeny", "miny", and "moe".
-
-INSTANTIATE_TEST_CASE_P(InstantiationName,
-                        FooTest,
-                        Values("meeny", "miny", "moe"));
-
-// To distinguish different instances of the pattern, (yes, you
-// can instantiate it more then once) the first argument to the
-// INSTANTIATE_TEST_CASE_P macro is a prefix that will be added to the
-// actual test case name. Remember to pick unique prefixes for different
-// instantiations. The tests from the instantiation above will have
-// these names:
-//
-//    * InstantiationName/FooTest.DoesBlah/0 for "meeny"
-//    * InstantiationName/FooTest.DoesBlah/1 for "miny"
-//    * InstantiationName/FooTest.DoesBlah/2 for "moe"
-//    * InstantiationName/FooTest.HasBlahBlah/0 for "meeny"
-//    * InstantiationName/FooTest.HasBlahBlah/1 for "miny"
-//    * InstantiationName/FooTest.HasBlahBlah/2 for "moe"
-//
-// You can use these names in --gtest_filter.
-//
-// This statement will instantiate all tests from FooTest again, each
-// with parameter values "cat" and "dog":
-
-const char* pets[] = {"cat", "dog"};
-INSTANTIATE_TEST_CASE_P(AnotherInstantiationName, FooTest, ValuesIn(pets));
-
-// The tests from the instantiation above will have these names:
-//
-//    * AnotherInstantiationName/FooTest.DoesBlah/0 for "cat"
-//    * AnotherInstantiationName/FooTest.DoesBlah/1 for "dog"
-//    * AnotherInstantiationName/FooTest.HasBlahBlah/0 for "cat"
-//    * AnotherInstantiationName/FooTest.HasBlahBlah/1 for "dog"
-//
-// Please note that INSTANTIATE_TEST_CASE_P will instantiate all tests
-// in the given test case, whether their definitions come before or
-// AFTER the INSTANTIATE_TEST_CASE_P statement.
-//
-// Please also note that generator expressions (including parameters to the
-// generators) are evaluated in InitGoogleTest(), after main() has started.
-// This allows the user on one hand, to adjust generator parameters in order
-// to dynamically determine a set of tests to run and on the other hand,
-// give the user a chance to inspect the generated tests with Google Test
-// reflection API before RUN_ALL_TESTS() is executed.
-//
-// You can see samples/sample7_unittest.cc and samples/sample8_unittest.cc
-// for more examples.
-//
-// In the future, we plan to publish the API for defining new parameter
-// generators. But for now this interface remains part of the internal
-// implementation and is subject to change.
-//
-//
-// A parameterized test fixture must be derived from testing::Test and from
-// testing::WithParamInterface, where T is the type of the parameter
-// values. Inheriting from TestWithParam satisfies that requirement because
-// TestWithParam inherits from both Test and WithParamInterface. In more
-// complicated hierarchies, however, it is occasionally useful to inherit
-// separately from Test and WithParamInterface. For example:
-
-class BaseTest : public ::testing::Test {
-  // You can inherit all the usual members for a non-parameterized test
-  // fixture here.
-};
-
-class DerivedTest : public BaseTest, public ::testing::WithParamInterface {
-  // The usual test fixture members go here too.
-};
-
-TEST_F(BaseTest, HasFoo) {
-  // This is an ordinary non-parameterized test.
-}
-
-TEST_P(DerivedTest, DoesBlah) {
-  // GetParam works just the same here as if you inherit from TestWithParam.
-  EXPECT_TRUE(foo.Blah(GetParam()));
-}
-
-#endif  // 0
-
-
-#if !GTEST_OS_SYMBIAN
-# include 
-#endif
-
-// scripts/fuse_gtest.py depends on gtest's own header being #included
-// *unconditionally*.  Therefore these #includes cannot be moved
-// inside #if GTEST_HAS_PARAM_TEST.
-// Copyright 2008 Google Inc.
-// All Rights Reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: vladl@google.com (Vlad Losev)
-
-// Type and function utilities for implementing parameterized tests.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_H_
-
-#include 
-#include 
-#include 
-
-// scripts/fuse_gtest.py depends on gtest's own header being #included
-// *unconditionally*.  Therefore these #includes cannot be moved
-// inside #if GTEST_HAS_PARAM_TEST.
-// Copyright 2003 Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Authors: Dan Egnor (egnor@google.com)
-//
-// A "smart" pointer type with reference tracking.  Every pointer to a
-// particular object is kept on a circular linked list.  When the last pointer
-// to an object is destroyed or reassigned, the object is deleted.
-//
-// Used properly, this deletes the object when the last reference goes away.
-// There are several caveats:
-// - Like all reference counting schemes, cycles lead to leaks.
-// - Each smart pointer is actually two pointers (8 bytes instead of 4).
-// - Every time a pointer is assigned, the entire list of pointers to that
-//   object is traversed.  This class is therefore NOT SUITABLE when there
-//   will often be more than two or three pointers to a particular object.
-// - References are only tracked as long as linked_ptr<> objects are copied.
-//   If a linked_ptr<> is converted to a raw pointer and back, BAD THINGS
-//   will happen (double deletion).
-//
-// A good use of this class is storing object references in STL containers.
-// You can safely put linked_ptr<> in a vector<>.
-// Other uses may not be as good.
-//
-// Note: If you use an incomplete type with linked_ptr<>, the class
-// *containing* linked_ptr<> must have a constructor and destructor (even
-// if they do nothing!).
-//
-// Bill Gibbons suggested we use something like this.
-//
-// Thread Safety:
-//   Unlike other linked_ptr implementations, in this implementation
-//   a linked_ptr object is thread-safe in the sense that:
-//     - it's safe to copy linked_ptr objects concurrently,
-//     - it's safe to copy *from* a linked_ptr and read its underlying
-//       raw pointer (e.g. via get()) concurrently, and
-//     - it's safe to write to two linked_ptrs that point to the same
-//       shared object concurrently.
-// TODO(wan@google.com): rename this to safe_linked_ptr to avoid
-// confusion with normal linked_ptr.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_LINKED_PTR_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_LINKED_PTR_H_
-
-#include 
-#include 
-
-
-namespace testing {
-namespace internal {
-
-// Protects copying of all linked_ptr objects.
-GTEST_API_ GTEST_DECLARE_STATIC_MUTEX_(g_linked_ptr_mutex);
-
-// This is used internally by all instances of linked_ptr<>.  It needs to be
-// a non-template class because different types of linked_ptr<> can refer to
-// the same object (linked_ptr(obj) vs linked_ptr(obj)).
-// So, it needs to be possible for different types of linked_ptr to participate
-// in the same circular linked list, so we need a single class type here.
-//
-// DO NOT USE THIS CLASS DIRECTLY YOURSELF.  Use linked_ptr.
-class linked_ptr_internal {
- public:
-  // Create a new circle that includes only this instance.
-  void join_new() {
-    next_ = this;
-  }
-
-  // Many linked_ptr operations may change p.link_ for some linked_ptr
-  // variable p in the same circle as this object.  Therefore we need
-  // to prevent two such operations from occurring concurrently.
-  //
-  // Note that different types of linked_ptr objects can coexist in a
-  // circle (e.g. linked_ptr, linked_ptr, and
-  // linked_ptr).  Therefore we must use a single mutex to
-  // protect all linked_ptr objects.  This can create serious
-  // contention in production code, but is acceptable in a testing
-  // framework.
-
-  // Join an existing circle.
-  void join(linked_ptr_internal const* ptr)
-      GTEST_LOCK_EXCLUDED_(g_linked_ptr_mutex) {
-    MutexLock lock(&g_linked_ptr_mutex);
-
-    linked_ptr_internal const* p = ptr;
-    while (p->next_ != ptr) p = p->next_;
-    p->next_ = this;
-    next_ = ptr;
-  }
-
-  // Leave whatever circle we're part of.  Returns true if we were the
-  // last member of the circle.  Once this is done, you can join() another.
-  bool depart()
-      GTEST_LOCK_EXCLUDED_(g_linked_ptr_mutex) {
-    MutexLock lock(&g_linked_ptr_mutex);
-
-    if (next_ == this) return true;
-    linked_ptr_internal const* p = next_;
-    while (p->next_ != this) p = p->next_;
-    p->next_ = next_;
-    return false;
-  }
-
- private:
-  mutable linked_ptr_internal const* next_;
-};
-
-template 
-class linked_ptr {
- public:
-  typedef T element_type;
-
-  // Take over ownership of a raw pointer.  This should happen as soon as
-  // possible after the object is created.
-  explicit linked_ptr(T* ptr = NULL) { capture(ptr); }
-  ~linked_ptr() { depart(); }
-
-  // Copy an existing linked_ptr<>, adding ourselves to the list of references.
-  template  linked_ptr(linked_ptr const& ptr) { copy(&ptr); }
-  linked_ptr(linked_ptr const& ptr) {  // NOLINT
-    assert(&ptr != this);
-    copy(&ptr);
-  }
-
-  // Assignment releases the old value and acquires the new.
-  template  linked_ptr& operator=(linked_ptr const& ptr) {
-    depart();
-    copy(&ptr);
-    return *this;
-  }
-
-  linked_ptr& operator=(linked_ptr const& ptr) {
-    if (&ptr != this) {
-      depart();
-      copy(&ptr);
-    }
-    return *this;
-  }
-
-  // Smart pointer members.
-  void reset(T* ptr = NULL) {
-    depart();
-    capture(ptr);
-  }
-  T* get() const { return value_; }
-  T* operator->() const { return value_; }
-  T& operator*() const { return *value_; }
-
-  bool operator==(T* p) const { return value_ == p; }
-  bool operator!=(T* p) const { return value_ != p; }
-  template 
-  bool operator==(linked_ptr const& ptr) const {
-    return value_ == ptr.get();
-  }
-  template 
-  bool operator!=(linked_ptr const& ptr) const {
-    return value_ != ptr.get();
-  }
-
- private:
-  template 
-  friend class linked_ptr;
-
-  T* value_;
-  linked_ptr_internal link_;
-
-  void depart() {
-    if (link_.depart()) delete value_;
-  }
-
-  void capture(T* ptr) {
-    value_ = ptr;
-    link_.join_new();
-  }
-
-  template  void copy(linked_ptr const* ptr) {
-    value_ = ptr->get();
-    if (value_)
-      link_.join(&ptr->link_);
-    else
-      link_.join_new();
-  }
-};
-
-template inline
-bool operator==(T* ptr, const linked_ptr& x) {
-  return ptr == x.get();
-}
-
-template inline
-bool operator!=(T* ptr, const linked_ptr& x) {
-  return ptr != x.get();
-}
-
-// A function to convert T* into linked_ptr
-// Doing e.g. make_linked_ptr(new FooBarBaz(arg)) is a shorter notation
-// for linked_ptr >(new FooBarBaz(arg))
-template 
-linked_ptr make_linked_ptr(T* ptr) {
-  return linked_ptr(ptr);
-}
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_LINKED_PTR_H_
-// Copyright 2007, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-
-// Google Test - The Google C++ Testing Framework
-//
-// This file implements a universal value printer that can print a
-// value of any type T:
-//
-//   void ::testing::internal::UniversalPrinter::Print(value, ostream_ptr);
-//
-// A user can teach this function how to print a class type T by
-// defining either operator<<() or PrintTo() in the namespace that
-// defines T.  More specifically, the FIRST defined function in the
-// following list will be used (assuming T is defined in namespace
-// foo):
-//
-//   1. foo::PrintTo(const T&, ostream*)
-//   2. operator<<(ostream&, const T&) defined in either foo or the
-//      global namespace.
-//
-// If none of the above is defined, it will print the debug string of
-// the value if it is a protocol buffer, or print the raw bytes in the
-// value otherwise.
-//
-// To aid debugging: when T is a reference type, the address of the
-// value is also printed; when T is a (const) char pointer, both the
-// pointer value and the NUL-terminated string it points to are
-// printed.
-//
-// We also provide some convenient wrappers:
-//
-//   // Prints a value to a string.  For a (const or not) char
-//   // pointer, the NUL-terminated string (but not the pointer) is
-//   // printed.
-//   std::string ::testing::PrintToString(const T& value);
-//
-//   // Prints a value tersely: for a reference type, the referenced
-//   // value (but not the address) is printed; for a (const or not) char
-//   // pointer, the NUL-terminated string (but not the pointer) is
-//   // printed.
-//   void ::testing::internal::UniversalTersePrint(const T& value, ostream*);
-//
-//   // Prints value using the type inferred by the compiler.  The difference
-//   // from UniversalTersePrint() is that this function prints both the
-//   // pointer and the NUL-terminated string for a (const or not) char pointer.
-//   void ::testing::internal::UniversalPrint(const T& value, ostream*);
-//
-//   // Prints the fields of a tuple tersely to a string vector, one
-//   // element for each field. Tuple support must be enabled in
-//   // gtest-port.h.
-//   std::vector UniversalTersePrintTupleFieldsToStrings(
-//       const Tuple& value);
-//
-// Known limitation:
-//
-// The print primitives print the elements of an STL-style container
-// using the compiler-inferred type of *iter where iter is a
-// const_iterator of the container.  When const_iterator is an input
-// iterator but not a forward iterator, this inferred type may not
-// match value_type, and the print output may be incorrect.  In
-// practice, this is rarely a problem as for most containers
-// const_iterator is a forward iterator.  We'll fix this if there's an
-// actual need for it.  Note that this fix cannot rely on value_type
-// being defined as many user-defined container types don't have
-// value_type.
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_PRINTERS_H_
-#define GTEST_INCLUDE_GTEST_GTEST_PRINTERS_H_
-
-#include   // NOLINT
-#include 
-#include 
-#include 
-#include 
-
-namespace testing {
-
-// Definitions in the 'internal' and 'internal2' name spaces are
-// subject to change without notice.  DO NOT USE THEM IN USER CODE!
-namespace internal2 {
-
-// Prints the given number of bytes in the given object to the given
-// ostream.
-GTEST_API_ void PrintBytesInObjectTo(const unsigned char* obj_bytes,
-                                     size_t count,
-                                     ::std::ostream* os);
-
-// For selecting which printer to use when a given type has neither <<
-// nor PrintTo().
-enum TypeKind {
-  kProtobuf,              // a protobuf type
-  kConvertibleToInteger,  // a type implicitly convertible to BiggestInt
-                          // (e.g. a named or unnamed enum type)
-  kOtherType              // anything else
-};
-
-// TypeWithoutFormatter::PrintValue(value, os) is called
-// by the universal printer to print a value of type T when neither
-// operator<< nor PrintTo() is defined for T, where kTypeKind is the
-// "kind" of T as defined by enum TypeKind.
-template 
-class TypeWithoutFormatter {
- public:
-  // This default version is called when kTypeKind is kOtherType.
-  static void PrintValue(const T& value, ::std::ostream* os) {
-    PrintBytesInObjectTo(reinterpret_cast(&value),
-                         sizeof(value), os);
-  }
-};
-
-// We print a protobuf using its ShortDebugString() when the string
-// doesn't exceed this many characters; otherwise we print it using
-// DebugString() for better readability.
-const size_t kProtobufOneLinerMaxLength = 50;
-
-template 
-class TypeWithoutFormatter {
- public:
-  static void PrintValue(const T& value, ::std::ostream* os) {
-    const ::testing::internal::string short_str = value.ShortDebugString();
-    const ::testing::internal::string pretty_str =
-        short_str.length() <= kProtobufOneLinerMaxLength ?
-        short_str : ("\n" + value.DebugString());
-    *os << ("<" + pretty_str + ">");
-  }
-};
-
-template 
-class TypeWithoutFormatter {
- public:
-  // Since T has no << operator or PrintTo() but can be implicitly
-  // converted to BiggestInt, we print it as a BiggestInt.
-  //
-  // Most likely T is an enum type (either named or unnamed), in which
-  // case printing it as an integer is the desired behavior.  In case
-  // T is not an enum, printing it as an integer is the best we can do
-  // given that it has no user-defined printer.
-  static void PrintValue(const T& value, ::std::ostream* os) {
-    const internal::BiggestInt kBigInt = value;
-    *os << kBigInt;
-  }
-};
-
-// Prints the given value to the given ostream.  If the value is a
-// protocol message, its debug string is printed; if it's an enum or
-// of a type implicitly convertible to BiggestInt, it's printed as an
-// integer; otherwise the bytes in the value are printed.  This is
-// what UniversalPrinter::Print() does when it knows nothing about
-// type T and T has neither << operator nor PrintTo().
-//
-// A user can override this behavior for a class type Foo by defining
-// a << operator in the namespace where Foo is defined.
-//
-// We put this operator in namespace 'internal2' instead of 'internal'
-// to simplify the implementation, as much code in 'internal' needs to
-// use << in STL, which would conflict with our own << were it defined
-// in 'internal'.
-//
-// Note that this operator<< takes a generic std::basic_ostream type instead of the more restricted std::ostream.  If
-// we define it to take an std::ostream instead, we'll get an
-// "ambiguous overloads" compiler error when trying to print a type
-// Foo that supports streaming to std::basic_ostream, as the compiler cannot tell whether
-// operator<<(std::ostream&, const T&) or
-// operator<<(std::basic_stream, const Foo&) is more
-// specific.
-template 
-::std::basic_ostream& operator<<(
-    ::std::basic_ostream& os, const T& x) {
-  TypeWithoutFormatter::value ? kProtobuf :
-       internal::ImplicitlyConvertible::value ?
-       kConvertibleToInteger : kOtherType)>::PrintValue(x, &os);
-  return os;
-}
-
-}  // namespace internal2
-}  // namespace testing
-
-// This namespace MUST NOT BE NESTED IN ::testing, or the name look-up
-// magic needed for implementing UniversalPrinter won't work.
-namespace testing_internal {
-
-// Used to print a value that is not an STL-style container when the
-// user doesn't define PrintTo() for it.
-template 
-void DefaultPrintNonContainerTo(const T& value, ::std::ostream* os) {
-  // With the following statement, during unqualified name lookup,
-  // testing::internal2::operator<< appears as if it was declared in
-  // the nearest enclosing namespace that contains both
-  // ::testing_internal and ::testing::internal2, i.e. the global
-  // namespace.  For more details, refer to the C++ Standard section
-  // 7.3.4-1 [namespace.udir].  This allows us to fall back onto
-  // testing::internal2::operator<< in case T doesn't come with a <<
-  // operator.
-  //
-  // We cannot write 'using ::testing::internal2::operator<<;', which
-  // gcc 3.3 fails to compile due to a compiler bug.
-  using namespace ::testing::internal2;  // NOLINT
-
-  // Assuming T is defined in namespace foo, in the next statement,
-  // the compiler will consider all of:
-  //
-  //   1. foo::operator<< (thanks to Koenig look-up),
-  //   2. ::operator<< (as the current namespace is enclosed in ::),
-  //   3. testing::internal2::operator<< (thanks to the using statement above).
-  //
-  // The operator<< whose type matches T best will be picked.
-  //
-  // We deliberately allow #2 to be a candidate, as sometimes it's
-  // impossible to define #1 (e.g. when foo is ::std, defining
-  // anything in it is undefined behavior unless you are a compiler
-  // vendor.).
-  *os << value;
-}
-
-}  // namespace testing_internal
-
-namespace testing {
-namespace internal {
-
-// UniversalPrinter::Print(value, ostream_ptr) prints the given
-// value to the given ostream.  The caller must ensure that
-// 'ostream_ptr' is not NULL, or the behavior is undefined.
-//
-// We define UniversalPrinter as a class template (as opposed to a
-// function template), as we need to partially specialize it for
-// reference types, which cannot be done with function templates.
-template 
-class UniversalPrinter;
-
-template 
-void UniversalPrint(const T& value, ::std::ostream* os);
-
-// Used to print an STL-style container when the user doesn't define
-// a PrintTo() for it.
-template 
-void DefaultPrintTo(IsContainer /* dummy */,
-                    false_type /* is not a pointer */,
-                    const C& container, ::std::ostream* os) {
-  const size_t kMaxCount = 32;  // The maximum number of elements to print.
-  *os << '{';
-  size_t count = 0;
-  for (typename C::const_iterator it = container.begin();
-       it != container.end(); ++it, ++count) {
-    if (count > 0) {
-      *os << ',';
-      if (count == kMaxCount) {  // Enough has been printed.
-        *os << " ...";
-        break;
-      }
-    }
-    *os << ' ';
-    // We cannot call PrintTo(*it, os) here as PrintTo() doesn't
-    // handle *it being a native array.
-    internal::UniversalPrint(*it, os);
-  }
-
-  if (count > 0) {
-    *os << ' ';
-  }
-  *os << '}';
-}
-
-// Used to print a pointer that is neither a char pointer nor a member
-// pointer, when the user doesn't define PrintTo() for it.  (A member
-// variable pointer or member function pointer doesn't really point to
-// a location in the address space.  Their representation is
-// implementation-defined.  Therefore they will be printed as raw
-// bytes.)
-template 
-void DefaultPrintTo(IsNotContainer /* dummy */,
-                    true_type /* is a pointer */,
-                    T* p, ::std::ostream* os) {
-  if (p == NULL) {
-    *os << "NULL";
-  } else {
-    // C++ doesn't allow casting from a function pointer to any object
-    // pointer.
-    //
-    // IsTrue() silences warnings: "Condition is always true",
-    // "unreachable code".
-    if (IsTrue(ImplicitlyConvertible::value)) {
-      // T is not a function type.  We just call << to print p,
-      // relying on ADL to pick up user-defined << for their pointer
-      // types, if any.
-      *os << p;
-    } else {
-      // T is a function type, so '*os << p' doesn't do what we want
-      // (it just prints p as bool).  We want to print p as a const
-      // void*.  However, we cannot cast it to const void* directly,
-      // even using reinterpret_cast, as earlier versions of gcc
-      // (e.g. 3.4.5) cannot compile the cast when p is a function
-      // pointer.  Casting to UInt64 first solves the problem.
-      *os << reinterpret_cast(
-          reinterpret_cast(p));
-    }
-  }
-}
-
-// Used to print a non-container, non-pointer value when the user
-// doesn't define PrintTo() for it.
-template 
-void DefaultPrintTo(IsNotContainer /* dummy */,
-                    false_type /* is not a pointer */,
-                    const T& value, ::std::ostream* os) {
-  ::testing_internal::DefaultPrintNonContainerTo(value, os);
-}
-
-// Prints the given value using the << operator if it has one;
-// otherwise prints the bytes in it.  This is what
-// UniversalPrinter::Print() does when PrintTo() is not specialized
-// or overloaded for type T.
-//
-// A user can override this behavior for a class type Foo by defining
-// an overload of PrintTo() in the namespace where Foo is defined.  We
-// give the user this option as sometimes defining a << operator for
-// Foo is not desirable (e.g. the coding style may prevent doing it,
-// or there is already a << operator but it doesn't do what the user
-// wants).
-template 
-void PrintTo(const T& value, ::std::ostream* os) {
-  // DefaultPrintTo() is overloaded.  The type of its first two
-  // arguments determine which version will be picked.  If T is an
-  // STL-style container, the version for container will be called; if
-  // T is a pointer, the pointer version will be called; otherwise the
-  // generic version will be called.
-  //
-  // Note that we check for container types here, prior to we check
-  // for protocol message types in our operator<<.  The rationale is:
-  //
-  // For protocol messages, we want to give people a chance to
-  // override Google Mock's format by defining a PrintTo() or
-  // operator<<.  For STL containers, other formats can be
-  // incompatible with Google Mock's format for the container
-  // elements; therefore we check for container types here to ensure
-  // that our format is used.
-  //
-  // The second argument of DefaultPrintTo() is needed to bypass a bug
-  // in Symbian's C++ compiler that prevents it from picking the right
-  // overload between:
-  //
-  //   PrintTo(const T& x, ...);
-  //   PrintTo(T* x, ...);
-  DefaultPrintTo(IsContainerTest(0), is_pointer(), value, os);
-}
-
-// The following list of PrintTo() overloads tells
-// UniversalPrinter::Print() how to print standard types (built-in
-// types, strings, plain arrays, and pointers).
-
-// Overloads for various char types.
-GTEST_API_ void PrintTo(unsigned char c, ::std::ostream* os);
-GTEST_API_ void PrintTo(signed char c, ::std::ostream* os);
-inline void PrintTo(char c, ::std::ostream* os) {
-  // When printing a plain char, we always treat it as unsigned.  This
-  // way, the output won't be affected by whether the compiler thinks
-  // char is signed or not.
-  PrintTo(static_cast(c), os);
-}
-
-// Overloads for other simple built-in types.
-inline void PrintTo(bool x, ::std::ostream* os) {
-  *os << (x ? "true" : "false");
-}
-
-// Overload for wchar_t type.
-// Prints a wchar_t as a symbol if it is printable or as its internal
-// code otherwise and also as its decimal code (except for L'\0').
-// The L'\0' char is printed as "L'\\0'". The decimal code is printed
-// as signed integer when wchar_t is implemented by the compiler
-// as a signed type and is printed as an unsigned integer when wchar_t
-// is implemented as an unsigned type.
-GTEST_API_ void PrintTo(wchar_t wc, ::std::ostream* os);
-
-// Overloads for C strings.
-GTEST_API_ void PrintTo(const char* s, ::std::ostream* os);
-inline void PrintTo(char* s, ::std::ostream* os) {
-  PrintTo(ImplicitCast_(s), os);
-}
-
-// signed/unsigned char is often used for representing binary data, so
-// we print pointers to it as void* to be safe.
-inline void PrintTo(const signed char* s, ::std::ostream* os) {
-  PrintTo(ImplicitCast_(s), os);
-}
-inline void PrintTo(signed char* s, ::std::ostream* os) {
-  PrintTo(ImplicitCast_(s), os);
-}
-inline void PrintTo(const unsigned char* s, ::std::ostream* os) {
-  PrintTo(ImplicitCast_(s), os);
-}
-inline void PrintTo(unsigned char* s, ::std::ostream* os) {
-  PrintTo(ImplicitCast_(s), os);
-}
-
-// MSVC can be configured to define wchar_t as a typedef of unsigned
-// short.  It defines _NATIVE_WCHAR_T_DEFINED when wchar_t is a native
-// type.  When wchar_t is a typedef, defining an overload for const
-// wchar_t* would cause unsigned short* be printed as a wide string,
-// possibly causing invalid memory accesses.
-#if !defined(_MSC_VER) || defined(_NATIVE_WCHAR_T_DEFINED)
-// Overloads for wide C strings
-GTEST_API_ void PrintTo(const wchar_t* s, ::std::ostream* os);
-inline void PrintTo(wchar_t* s, ::std::ostream* os) {
-  PrintTo(ImplicitCast_(s), os);
-}
-#endif
-
-// Overload for C arrays.  Multi-dimensional arrays are printed
-// properly.
-
-// Prints the given number of elements in an array, without printing
-// the curly braces.
-template 
-void PrintRawArrayTo(const T a[], size_t count, ::std::ostream* os) {
-  UniversalPrint(a[0], os);
-  for (size_t i = 1; i != count; i++) {
-    *os << ", ";
-    UniversalPrint(a[i], os);
-  }
-}
-
-// Overloads for ::string and ::std::string.
-#if GTEST_HAS_GLOBAL_STRING
-GTEST_API_ void PrintStringTo(const ::string&s, ::std::ostream* os);
-inline void PrintTo(const ::string& s, ::std::ostream* os) {
-  PrintStringTo(s, os);
-}
-#endif  // GTEST_HAS_GLOBAL_STRING
-
-GTEST_API_ void PrintStringTo(const ::std::string&s, ::std::ostream* os);
-inline void PrintTo(const ::std::string& s, ::std::ostream* os) {
-  PrintStringTo(s, os);
-}
-
-// Overloads for ::wstring and ::std::wstring.
-#if GTEST_HAS_GLOBAL_WSTRING
-GTEST_API_ void PrintWideStringTo(const ::wstring&s, ::std::ostream* os);
-inline void PrintTo(const ::wstring& s, ::std::ostream* os) {
-  PrintWideStringTo(s, os);
-}
-#endif  // GTEST_HAS_GLOBAL_WSTRING
-
-#if GTEST_HAS_STD_WSTRING
-GTEST_API_ void PrintWideStringTo(const ::std::wstring&s, ::std::ostream* os);
-inline void PrintTo(const ::std::wstring& s, ::std::ostream* os) {
-  PrintWideStringTo(s, os);
-}
-#endif  // GTEST_HAS_STD_WSTRING
-
-#if GTEST_HAS_TR1_TUPLE
-// Overload for ::std::tr1::tuple.  Needed for printing function arguments,
-// which are packed as tuples.
-
-// Helper function for printing a tuple.  T must be instantiated with
-// a tuple type.
-template 
-void PrintTupleTo(const T& t, ::std::ostream* os);
-
-// Overloaded PrintTo() for tuples of various arities.  We support
-// tuples of up-to 10 fields.  The following implementation works
-// regardless of whether tr1::tuple is implemented using the
-// non-standard variadic template feature or not.
-
-inline void PrintTo(const ::std::tr1::tuple<>& t, ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t, ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t,
-             ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t,
-             ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t,
-             ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t,
-             ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(const ::std::tr1::tuple& t,
-             ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-
-template 
-void PrintTo(
-    const ::std::tr1::tuple& t,
-    ::std::ostream* os) {
-  PrintTupleTo(t, os);
-}
-#endif  // GTEST_HAS_TR1_TUPLE
-
-// Overload for std::pair.
-template 
-void PrintTo(const ::std::pair& value, ::std::ostream* os) {
-  *os << '(';
-  // We cannot use UniversalPrint(value.first, os) here, as T1 may be
-  // a reference type.  The same for printing value.second.
-  UniversalPrinter::Print(value.first, os);
-  *os << ", ";
-  UniversalPrinter::Print(value.second, os);
-  *os << ')';
-}
-
-// Implements printing a non-reference type T by letting the compiler
-// pick the right overload of PrintTo() for T.
-template 
-class UniversalPrinter {
- public:
-  // MSVC warns about adding const to a function type, so we want to
-  // disable the warning.
-#ifdef _MSC_VER
-# pragma warning(push)          // Saves the current warning state.
-# pragma warning(disable:4180)  // Temporarily disables warning 4180.
-#endif  // _MSC_VER
-
-  // Note: we deliberately don't call this PrintTo(), as that name
-  // conflicts with ::testing::internal::PrintTo in the body of the
-  // function.
-  static void Print(const T& value, ::std::ostream* os) {
-    // By default, ::testing::internal::PrintTo() is used for printing
-    // the value.
-    //
-    // Thanks to Koenig look-up, if T is a class and has its own
-    // PrintTo() function defined in its namespace, that function will
-    // be visible here.  Since it is more specific than the generic ones
-    // in ::testing::internal, it will be picked by the compiler in the
-    // following statement - exactly what we want.
-    PrintTo(value, os);
-  }
-
-#ifdef _MSC_VER
-# pragma warning(pop)           // Restores the warning state.
-#endif  // _MSC_VER
-};
-
-// UniversalPrintArray(begin, len, os) prints an array of 'len'
-// elements, starting at address 'begin'.
-template 
-void UniversalPrintArray(const T* begin, size_t len, ::std::ostream* os) {
-  if (len == 0) {
-    *os << "{}";
-  } else {
-    *os << "{ ";
-    const size_t kThreshold = 18;
-    const size_t kChunkSize = 8;
-    // If the array has more than kThreshold elements, we'll have to
-    // omit some details by printing only the first and the last
-    // kChunkSize elements.
-    // TODO(wan@google.com): let the user control the threshold using a flag.
-    if (len <= kThreshold) {
-      PrintRawArrayTo(begin, len, os);
-    } else {
-      PrintRawArrayTo(begin, kChunkSize, os);
-      *os << ", ..., ";
-      PrintRawArrayTo(begin + len - kChunkSize, kChunkSize, os);
-    }
-    *os << " }";
-  }
-}
-// This overload prints a (const) char array compactly.
-GTEST_API_ void UniversalPrintArray(
-    const char* begin, size_t len, ::std::ostream* os);
-
-// This overload prints a (const) wchar_t array compactly.
-GTEST_API_ void UniversalPrintArray(
-    const wchar_t* begin, size_t len, ::std::ostream* os);
-
-// Implements printing an array type T[N].
-template 
-class UniversalPrinter {
- public:
-  // Prints the given array, omitting some elements when there are too
-  // many.
-  static void Print(const T (&a)[N], ::std::ostream* os) {
-    UniversalPrintArray(a, N, os);
-  }
-};
-
-// Implements printing a reference type T&.
-template 
-class UniversalPrinter {
- public:
-  // MSVC warns about adding const to a function type, so we want to
-  // disable the warning.
-#ifdef _MSC_VER
-# pragma warning(push)          // Saves the current warning state.
-# pragma warning(disable:4180)  // Temporarily disables warning 4180.
-#endif  // _MSC_VER
-
-  static void Print(const T& value, ::std::ostream* os) {
-    // Prints the address of the value.  We use reinterpret_cast here
-    // as static_cast doesn't compile when T is a function type.
-    *os << "@" << reinterpret_cast(&value) << " ";
-
-    // Then prints the value itself.
-    UniversalPrint(value, os);
-  }
-
-#ifdef _MSC_VER
-# pragma warning(pop)           // Restores the warning state.
-#endif  // _MSC_VER
-};
-
-// Prints a value tersely: for a reference type, the referenced value
-// (but not the address) is printed; for a (const) char pointer, the
-// NUL-terminated string (but not the pointer) is printed.
-
-template 
-class UniversalTersePrinter {
- public:
-  static void Print(const T& value, ::std::ostream* os) {
-    UniversalPrint(value, os);
-  }
-};
-template 
-class UniversalTersePrinter {
- public:
-  static void Print(const T& value, ::std::ostream* os) {
-    UniversalPrint(value, os);
-  }
-};
-template 
-class UniversalTersePrinter {
- public:
-  static void Print(const T (&value)[N], ::std::ostream* os) {
-    UniversalPrinter::Print(value, os);
-  }
-};
-template <>
-class UniversalTersePrinter {
- public:
-  static void Print(const char* str, ::std::ostream* os) {
-    if (str == NULL) {
-      *os << "NULL";
-    } else {
-      UniversalPrint(string(str), os);
-    }
-  }
-};
-template <>
-class UniversalTersePrinter {
- public:
-  static void Print(char* str, ::std::ostream* os) {
-    UniversalTersePrinter::Print(str, os);
-  }
-};
-
-#if GTEST_HAS_STD_WSTRING
-template <>
-class UniversalTersePrinter {
- public:
-  static void Print(const wchar_t* str, ::std::ostream* os) {
-    if (str == NULL) {
-      *os << "NULL";
-    } else {
-      UniversalPrint(::std::wstring(str), os);
-    }
-  }
-};
-#endif
-
-template <>
-class UniversalTersePrinter {
- public:
-  static void Print(wchar_t* str, ::std::ostream* os) {
-    UniversalTersePrinter::Print(str, os);
-  }
-};
-
-template 
-void UniversalTersePrint(const T& value, ::std::ostream* os) {
-  UniversalTersePrinter::Print(value, os);
-}
-
-// Prints a value using the type inferred by the compiler.  The
-// difference between this and UniversalTersePrint() is that for a
-// (const) char pointer, this prints both the pointer and the
-// NUL-terminated string.
-template 
-void UniversalPrint(const T& value, ::std::ostream* os) {
-  // A workarond for the bug in VC++ 7.1 that prevents us from instantiating
-  // UniversalPrinter with T directly.
-  typedef T T1;
-  UniversalPrinter::Print(value, os);
-}
-
-#if GTEST_HAS_TR1_TUPLE
-typedef ::std::vector Strings;
-
-// This helper template allows PrintTo() for tuples and
-// UniversalTersePrintTupleFieldsToStrings() to be defined by
-// induction on the number of tuple fields.  The idea is that
-// TuplePrefixPrinter::PrintPrefixTo(t, os) prints the first N
-// fields in tuple t, and can be defined in terms of
-// TuplePrefixPrinter.
-
-// The inductive case.
-template 
-struct TuplePrefixPrinter {
-  // Prints the first N fields of a tuple.
-  template 
-  static void PrintPrefixTo(const Tuple& t, ::std::ostream* os) {
-    TuplePrefixPrinter::PrintPrefixTo(t, os);
-    *os << ", ";
-    UniversalPrinter::type>
-        ::Print(::std::tr1::get(t), os);
-  }
-
-  // Tersely prints the first N fields of a tuple to a string vector,
-  // one element for each field.
-  template 
-  static void TersePrintPrefixToStrings(const Tuple& t, Strings* strings) {
-    TuplePrefixPrinter::TersePrintPrefixToStrings(t, strings);
-    ::std::stringstream ss;
-    UniversalTersePrint(::std::tr1::get(t), &ss);
-    strings->push_back(ss.str());
-  }
-};
-
-// Base cases.
-template <>
-struct TuplePrefixPrinter<0> {
-  template 
-  static void PrintPrefixTo(const Tuple&, ::std::ostream*) {}
-
-  template 
-  static void TersePrintPrefixToStrings(const Tuple&, Strings*) {}
-};
-// We have to specialize the entire TuplePrefixPrinter<> class
-// template here, even though the definition of
-// TersePrintPrefixToStrings() is the same as the generic version, as
-// Embarcadero (formerly CodeGear, formerly Borland) C++ doesn't
-// support specializing a method template of a class template.
-template <>
-struct TuplePrefixPrinter<1> {
-  template 
-  static void PrintPrefixTo(const Tuple& t, ::std::ostream* os) {
-    UniversalPrinter::type>::
-        Print(::std::tr1::get<0>(t), os);
-  }
-
-  template 
-  static void TersePrintPrefixToStrings(const Tuple& t, Strings* strings) {
-    ::std::stringstream ss;
-    UniversalTersePrint(::std::tr1::get<0>(t), &ss);
-    strings->push_back(ss.str());
-  }
-};
-
-// Helper function for printing a tuple.  T must be instantiated with
-// a tuple type.
-template 
-void PrintTupleTo(const T& t, ::std::ostream* os) {
-  *os << "(";
-  TuplePrefixPrinter< ::std::tr1::tuple_size::value>::
-      PrintPrefixTo(t, os);
-  *os << ")";
-}
-
-// Prints the fields of a tuple tersely to a string vector, one
-// element for each field.  See the comment before
-// UniversalTersePrint() for how we define "tersely".
-template 
-Strings UniversalTersePrintTupleFieldsToStrings(const Tuple& value) {
-  Strings result;
-  TuplePrefixPrinter< ::std::tr1::tuple_size::value>::
-      TersePrintPrefixToStrings(value, &result);
-  return result;
-}
-#endif  // GTEST_HAS_TR1_TUPLE
-
-}  // namespace internal
-
-template 
-::std::string PrintToString(const T& value) {
-  ::std::stringstream ss;
-  internal::UniversalTersePrinter::Print(value, &ss);
-  return ss.str();
-}
-
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_PRINTERS_H_
-
-#if GTEST_HAS_PARAM_TEST
-
-namespace testing {
-namespace internal {
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Outputs a message explaining invalid registration of different
-// fixture class for the same test case. This may happen when
-// TEST_P macro is used to define two tests with the same name
-// but in different namespaces.
-GTEST_API_ void ReportInvalidTestCaseType(const char* test_case_name,
-                                          const char* file, int line);
-
-template  class ParamGeneratorInterface;
-template  class ParamGenerator;
-
-// Interface for iterating over elements provided by an implementation
-// of ParamGeneratorInterface.
-template 
-class ParamIteratorInterface {
- public:
-  virtual ~ParamIteratorInterface() {}
-  // A pointer to the base generator instance.
-  // Used only for the purposes of iterator comparison
-  // to make sure that two iterators belong to the same generator.
-  virtual const ParamGeneratorInterface* BaseGenerator() const = 0;
-  // Advances iterator to point to the next element
-  // provided by the generator. The caller is responsible
-  // for not calling Advance() on an iterator equal to
-  // BaseGenerator()->End().
-  virtual void Advance() = 0;
-  // Clones the iterator object. Used for implementing copy semantics
-  // of ParamIterator.
-  virtual ParamIteratorInterface* Clone() const = 0;
-  // Dereferences the current iterator and provides (read-only) access
-  // to the pointed value. It is the caller's responsibility not to call
-  // Current() on an iterator equal to BaseGenerator()->End().
-  // Used for implementing ParamGenerator::operator*().
-  virtual const T* Current() const = 0;
-  // Determines whether the given iterator and other point to the same
-  // element in the sequence generated by the generator.
-  // Used for implementing ParamGenerator::operator==().
-  virtual bool Equals(const ParamIteratorInterface& other) const = 0;
-};
-
-// Class iterating over elements provided by an implementation of
-// ParamGeneratorInterface. It wraps ParamIteratorInterface
-// and implements the const forward iterator concept.
-template 
-class ParamIterator {
- public:
-  typedef T value_type;
-  typedef const T& reference;
-  typedef ptrdiff_t difference_type;
-
-  // ParamIterator assumes ownership of the impl_ pointer.
-  ParamIterator(const ParamIterator& other) : impl_(other.impl_->Clone()) {}
-  ParamIterator& operator=(const ParamIterator& other) {
-    if (this != &other)
-      impl_.reset(other.impl_->Clone());
-    return *this;
-  }
-
-  const T& operator*() const { return *impl_->Current(); }
-  const T* operator->() const { return impl_->Current(); }
-  // Prefix version of operator++.
-  ParamIterator& operator++() {
-    impl_->Advance();
-    return *this;
-  }
-  // Postfix version of operator++.
-  ParamIterator operator++(int /*unused*/) {
-    ParamIteratorInterface* clone = impl_->Clone();
-    impl_->Advance();
-    return ParamIterator(clone);
-  }
-  bool operator==(const ParamIterator& other) const {
-    return impl_.get() == other.impl_.get() || impl_->Equals(*other.impl_);
-  }
-  bool operator!=(const ParamIterator& other) const {
-    return !(*this == other);
-  }
-
- private:
-  friend class ParamGenerator;
-  explicit ParamIterator(ParamIteratorInterface* impl) : impl_(impl) {}
-  scoped_ptr > impl_;
-};
-
-// ParamGeneratorInterface is the binary interface to access generators
-// defined in other translation units.
-template 
-class ParamGeneratorInterface {
- public:
-  typedef T ParamType;
-
-  virtual ~ParamGeneratorInterface() {}
-
-  // Generator interface definition
-  virtual ParamIteratorInterface* Begin() const = 0;
-  virtual ParamIteratorInterface* End() const = 0;
-};
-
-// Wraps ParamGeneratorInterface and provides general generator syntax
-// compatible with the STL Container concept.
-// This class implements copy initialization semantics and the contained
-// ParamGeneratorInterface instance is shared among all copies
-// of the original object. This is possible because that instance is immutable.
-template
-class ParamGenerator {
- public:
-  typedef ParamIterator iterator;
-
-  explicit ParamGenerator(ParamGeneratorInterface* impl) : impl_(impl) {}
-  ParamGenerator(const ParamGenerator& other) : impl_(other.impl_) {}
-
-  ParamGenerator& operator=(const ParamGenerator& other) {
-    impl_ = other.impl_;
-    return *this;
-  }
-
-  iterator begin() const { return iterator(impl_->Begin()); }
-  iterator end() const { return iterator(impl_->End()); }
-
- private:
-  linked_ptr > impl_;
-};
-
-// Generates values from a range of two comparable values. Can be used to
-// generate sequences of user-defined types that implement operator+() and
-// operator<().
-// This class is used in the Range() function.
-template 
-class RangeGenerator : public ParamGeneratorInterface {
- public:
-  RangeGenerator(T begin, T end, IncrementT step)
-      : begin_(begin), end_(end),
-        step_(step), end_index_(CalculateEndIndex(begin, end, step)) {}
-  virtual ~RangeGenerator() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, begin_, 0, step_);
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, end_, end_index_, step_);
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base, T value, int index,
-             IncrementT step)
-        : base_(base), value_(value), index_(index), step_(step) {}
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    virtual void Advance() {
-      value_ = value_ + step_;
-      index_++;
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const T* Current() const { return &value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const int other_index =
-          CheckedDowncastToActualType(&other)->index_;
-      return index_ == other_index;
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : ParamIteratorInterface(),
-          base_(other.base_), value_(other.value_), index_(other.index_),
-          step_(other.step_) {}
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    T value_;
-    int index_;
-    const IncrementT step_;
-  };  // class RangeGenerator::Iterator
-
-  static int CalculateEndIndex(const T& begin,
-                               const T& end,
-                               const IncrementT& step) {
-    int end_index = 0;
-    for (T i = begin; i < end; i = i + step)
-      end_index++;
-    return end_index;
-  }
-
-  // No implementation - assignment is unsupported.
-  void operator=(const RangeGenerator& other);
-
-  const T begin_;
-  const T end_;
-  const IncrementT step_;
-  // The index for the end() iterator. All the elements in the generated
-  // sequence are indexed (0-based) to aid iterator comparison.
-  const int end_index_;
-};  // class RangeGenerator
-
-
-// Generates values from a pair of STL-style iterators. Used in the
-// ValuesIn() function. The elements are copied from the source range
-// since the source can be located on the stack, and the generator
-// is likely to persist beyond that stack frame.
-template 
-class ValuesInIteratorRangeGenerator : public ParamGeneratorInterface {
- public:
-  template 
-  ValuesInIteratorRangeGenerator(ForwardIterator begin, ForwardIterator end)
-      : container_(begin, end) {}
-  virtual ~ValuesInIteratorRangeGenerator() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, container_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, container_.end());
-  }
-
- private:
-  typedef typename ::std::vector ContainerType;
-
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-             typename ContainerType::const_iterator iterator)
-        : base_(base), iterator_(iterator) {}
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    virtual void Advance() {
-      ++iterator_;
-      value_.reset();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    // We need to use cached value referenced by iterator_ because *iterator_
-    // can return a temporary object (and of type other then T), so just
-    // having "return &*iterator_;" doesn't work.
-    // value_ is updated here and not in Advance() because Advance()
-    // can advance iterator_ beyond the end of the range, and we cannot
-    // detect that fact. The client code, on the other hand, is
-    // responsible for not calling Current() on an out-of-range iterator.
-    virtual const T* Current() const {
-      if (value_.get() == NULL)
-        value_.reset(new T(*iterator_));
-      return value_.get();
-    }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      return iterator_ ==
-          CheckedDowncastToActualType(&other)->iterator_;
-    }
-
-   private:
-    Iterator(const Iterator& other)
-          // The explicit constructor call suppresses a false warning
-          // emitted by gcc when supplied with the -Wextra option.
-        : ParamIteratorInterface(),
-          base_(other.base_),
-          iterator_(other.iterator_) {}
-
-    const ParamGeneratorInterface* const base_;
-    typename ContainerType::const_iterator iterator_;
-    // A cached value of *iterator_. We keep it here to allow access by
-    // pointer in the wrapping iterator's operator->().
-    // value_ needs to be mutable to be accessed in Current().
-    // Use of scoped_ptr helps manage cached value's lifetime,
-    // which is bound by the lifespan of the iterator itself.
-    mutable scoped_ptr value_;
-  };  // class ValuesInIteratorRangeGenerator::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const ValuesInIteratorRangeGenerator& other);
-
-  const ContainerType container_;
-};  // class ValuesInIteratorRangeGenerator
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Stores a parameter value and later creates tests parameterized with that
-// value.
-template 
-class ParameterizedTestFactory : public TestFactoryBase {
- public:
-  typedef typename TestClass::ParamType ParamType;
-  explicit ParameterizedTestFactory(ParamType parameter) :
-      parameter_(parameter) {}
-  virtual Test* CreateTest() {
-    TestClass::SetParam(¶meter_);
-    return new TestClass();
-  }
-
- private:
-  const ParamType parameter_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestFactory);
-};
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// TestMetaFactoryBase is a base class for meta-factories that create
-// test factories for passing into MakeAndRegisterTestInfo function.
-template 
-class TestMetaFactoryBase {
- public:
-  virtual ~TestMetaFactoryBase() {}
-
-  virtual TestFactoryBase* CreateTestFactory(ParamType parameter) = 0;
-};
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// TestMetaFactory creates test factories for passing into
-// MakeAndRegisterTestInfo function. Since MakeAndRegisterTestInfo receives
-// ownership of test factory pointer, same factory object cannot be passed
-// into that method twice. But ParameterizedTestCaseInfo is going to call
-// it for each Test/Parameter value combination. Thus it needs meta factory
-// creator class.
-template 
-class TestMetaFactory
-    : public TestMetaFactoryBase {
- public:
-  typedef typename TestCase::ParamType ParamType;
-
-  TestMetaFactory() {}
-
-  virtual TestFactoryBase* CreateTestFactory(ParamType parameter) {
-    return new ParameterizedTestFactory(parameter);
-  }
-
- private:
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestMetaFactory);
-};
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// ParameterizedTestCaseInfoBase is a generic interface
-// to ParameterizedTestCaseInfo classes. ParameterizedTestCaseInfoBase
-// accumulates test information provided by TEST_P macro invocations
-// and generators provided by INSTANTIATE_TEST_CASE_P macro invocations
-// and uses that information to register all resulting test instances
-// in RegisterTests method. The ParameterizeTestCaseRegistry class holds
-// a collection of pointers to the ParameterizedTestCaseInfo objects
-// and calls RegisterTests() on each of them when asked.
-class ParameterizedTestCaseInfoBase {
- public:
-  virtual ~ParameterizedTestCaseInfoBase() {}
-
-  // Base part of test case name for display purposes.
-  virtual const string& GetTestCaseName() const = 0;
-  // Test case id to verify identity.
-  virtual TypeId GetTestCaseTypeId() const = 0;
-  // UnitTest class invokes this method to register tests in this
-  // test case right before running them in RUN_ALL_TESTS macro.
-  // This method should not be called more then once on any single
-  // instance of a ParameterizedTestCaseInfoBase derived class.
-  virtual void RegisterTests() = 0;
-
- protected:
-  ParameterizedTestCaseInfoBase() {}
-
- private:
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestCaseInfoBase);
-};
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// ParameterizedTestCaseInfo accumulates tests obtained from TEST_P
-// macro invocations for a particular test case and generators
-// obtained from INSTANTIATE_TEST_CASE_P macro invocations for that
-// test case. It registers tests with all values generated by all
-// generators when asked.
-template 
-class ParameterizedTestCaseInfo : public ParameterizedTestCaseInfoBase {
- public:
-  // ParamType and GeneratorCreationFunc are private types but are required
-  // for declarations of public methods AddTestPattern() and
-  // AddTestCaseInstantiation().
-  typedef typename TestCase::ParamType ParamType;
-  // A function that returns an instance of appropriate generator type.
-  typedef ParamGenerator(GeneratorCreationFunc)();
-
-  explicit ParameterizedTestCaseInfo(const char* name)
-      : test_case_name_(name) {}
-
-  // Test case base name for display purposes.
-  virtual const string& GetTestCaseName() const { return test_case_name_; }
-  // Test case id to verify identity.
-  virtual TypeId GetTestCaseTypeId() const { return GetTypeId(); }
-  // TEST_P macro uses AddTestPattern() to record information
-  // about a single test in a LocalTestInfo structure.
-  // test_case_name is the base name of the test case (without invocation
-  // prefix). test_base_name is the name of an individual test without
-  // parameter index. For the test SequenceA/FooTest.DoBar/1 FooTest is
-  // test case base name and DoBar is test base name.
-  void AddTestPattern(const char* test_case_name,
-                      const char* test_base_name,
-                      TestMetaFactoryBase* meta_factory) {
-    tests_.push_back(linked_ptr(new TestInfo(test_case_name,
-                                                       test_base_name,
-                                                       meta_factory)));
-  }
-  // INSTANTIATE_TEST_CASE_P macro uses AddGenerator() to record information
-  // about a generator.
-  int AddTestCaseInstantiation(const string& instantiation_name,
-                               GeneratorCreationFunc* func,
-                               const char* /* file */,
-                               int /* line */) {
-    instantiations_.push_back(::std::make_pair(instantiation_name, func));
-    return 0;  // Return value used only to run this method in namespace scope.
-  }
-  // UnitTest class invokes this method to register tests in this test case
-  // test cases right before running tests in RUN_ALL_TESTS macro.
-  // This method should not be called more then once on any single
-  // instance of a ParameterizedTestCaseInfoBase derived class.
-  // UnitTest has a guard to prevent from calling this method more then once.
-  virtual void RegisterTests() {
-    for (typename TestInfoContainer::iterator test_it = tests_.begin();
-         test_it != tests_.end(); ++test_it) {
-      linked_ptr test_info = *test_it;
-      for (typename InstantiationContainer::iterator gen_it =
-               instantiations_.begin(); gen_it != instantiations_.end();
-               ++gen_it) {
-        const string& instantiation_name = gen_it->first;
-        ParamGenerator generator((*gen_it->second)());
-
-        string test_case_name;
-        if ( !instantiation_name.empty() )
-          test_case_name = instantiation_name + "/";
-        test_case_name += test_info->test_case_base_name;
-
-        int i = 0;
-        for (typename ParamGenerator::iterator param_it =
-                 generator.begin();
-             param_it != generator.end(); ++param_it, ++i) {
-          Message test_name_stream;
-          test_name_stream << test_info->test_base_name << "/" << i;
-          MakeAndRegisterTestInfo(
-              test_case_name.c_str(),
-              test_name_stream.GetString().c_str(),
-              NULL,  // No type parameter.
-              PrintToString(*param_it).c_str(),
-              GetTestCaseTypeId(),
-              TestCase::SetUpTestCase,
-              TestCase::TearDownTestCase,
-              test_info->test_meta_factory->CreateTestFactory(*param_it));
-        }  // for param_it
-      }  // for gen_it
-    }  // for test_it
-  }  // RegisterTests
-
- private:
-  // LocalTestInfo structure keeps information about a single test registered
-  // with TEST_P macro.
-  struct TestInfo {
-    TestInfo(const char* a_test_case_base_name,
-             const char* a_test_base_name,
-             TestMetaFactoryBase* a_test_meta_factory) :
-        test_case_base_name(a_test_case_base_name),
-        test_base_name(a_test_base_name),
-        test_meta_factory(a_test_meta_factory) {}
-
-    const string test_case_base_name;
-    const string test_base_name;
-    const scoped_ptr > test_meta_factory;
-  };
-  typedef ::std::vector > TestInfoContainer;
-  // Keeps pairs of 
-  // received from INSTANTIATE_TEST_CASE_P macros.
-  typedef ::std::vector >
-      InstantiationContainer;
-
-  const string test_case_name_;
-  TestInfoContainer tests_;
-  InstantiationContainer instantiations_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestCaseInfo);
-};  // class ParameterizedTestCaseInfo
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// ParameterizedTestCaseRegistry contains a map of ParameterizedTestCaseInfoBase
-// classes accessed by test case names. TEST_P and INSTANTIATE_TEST_CASE_P
-// macros use it to locate their corresponding ParameterizedTestCaseInfo
-// descriptors.
-class ParameterizedTestCaseRegistry {
- public:
-  ParameterizedTestCaseRegistry() {}
-  ~ParameterizedTestCaseRegistry() {
-    for (TestCaseInfoContainer::iterator it = test_case_infos_.begin();
-         it != test_case_infos_.end(); ++it) {
-      delete *it;
-    }
-  }
-
-  // Looks up or creates and returns a structure containing information about
-  // tests and instantiations of a particular test case.
-  template 
-  ParameterizedTestCaseInfo* GetTestCasePatternHolder(
-      const char* test_case_name,
-      const char* file,
-      int line) {
-    ParameterizedTestCaseInfo* typed_test_info = NULL;
-    for (TestCaseInfoContainer::iterator it = test_case_infos_.begin();
-         it != test_case_infos_.end(); ++it) {
-      if ((*it)->GetTestCaseName() == test_case_name) {
-        if ((*it)->GetTestCaseTypeId() != GetTypeId()) {
-          // Complain about incorrect usage of Google Test facilities
-          // and terminate the program since we cannot guaranty correct
-          // test case setup and tear-down in this case.
-          ReportInvalidTestCaseType(test_case_name,  file, line);
-          posix::Abort();
-        } else {
-          // At this point we are sure that the object we found is of the same
-          // type we are looking for, so we downcast it to that type
-          // without further checks.
-          typed_test_info = CheckedDowncastToActualType<
-              ParameterizedTestCaseInfo >(*it);
-        }
-        break;
-      }
-    }
-    if (typed_test_info == NULL) {
-      typed_test_info = new ParameterizedTestCaseInfo(test_case_name);
-      test_case_infos_.push_back(typed_test_info);
-    }
-    return typed_test_info;
-  }
-  void RegisterTests() {
-    for (TestCaseInfoContainer::iterator it = test_case_infos_.begin();
-         it != test_case_infos_.end(); ++it) {
-      (*it)->RegisterTests();
-    }
-  }
-
- private:
-  typedef ::std::vector TestCaseInfoContainer;
-
-  TestCaseInfoContainer test_case_infos_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(ParameterizedTestCaseRegistry);
-};
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  //  GTEST_HAS_PARAM_TEST
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_H_
-// This file was GENERATED by command:
-//     pump.py gtest-param-util-generated.h.pump
-// DO NOT EDIT BY HAND!!!
-
-// Copyright 2008 Google Inc.
-// All Rights Reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: vladl@google.com (Vlad Losev)
-
-// Type and function utilities for implementing parameterized tests.
-// This file is generated by a SCRIPT.  DO NOT EDIT BY HAND!
-//
-// Currently Google Test supports at most 50 arguments in Values,
-// and at most 10 arguments in Combine. Please contact
-// googletestframework@googlegroups.com if you need more.
-// Please note that the number of arguments to Combine is limited
-// by the maximum arity of the implementation of tr1::tuple which is
-// currently set at 10.
-
-#ifndef GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_GENERATED_H_
-#define GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_GENERATED_H_
-
-// scripts/fuse_gtest.py depends on gtest's own header being #included
-// *unconditionally*.  Therefore these #includes cannot be moved
-// inside #if GTEST_HAS_PARAM_TEST.
-
-#if GTEST_HAS_PARAM_TEST
-
-namespace testing {
-
-// Forward declarations of ValuesIn(), which is implemented in
-// include/gtest/gtest-param-test.h.
-template 
-internal::ParamGenerator<
-  typename ::testing::internal::IteratorTraits::value_type>
-ValuesIn(ForwardIterator begin, ForwardIterator end);
-
-template 
-internal::ParamGenerator ValuesIn(const T (&array)[N]);
-
-template 
-internal::ParamGenerator ValuesIn(
-    const Container& container);
-
-namespace internal {
-
-// Used in the Values() function to provide polymorphic capabilities.
-template 
-class ValueArray1 {
- public:
-  explicit ValueArray1(T1 v1) : v1_(v1) {}
-
-  template 
-  operator ParamGenerator() const { return ValuesIn(&v1_, &v1_ + 1); }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray1& other);
-
-  const T1 v1_;
-};
-
-template 
-class ValueArray2 {
- public:
-  ValueArray2(T1 v1, T2 v2) : v1_(v1), v2_(v2) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray2& other);
-
-  const T1 v1_;
-  const T2 v2_;
-};
-
-template 
-class ValueArray3 {
- public:
-  ValueArray3(T1 v1, T2 v2, T3 v3) : v1_(v1), v2_(v2), v3_(v3) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray3& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-};
-
-template 
-class ValueArray4 {
- public:
-  ValueArray4(T1 v1, T2 v2, T3 v3, T4 v4) : v1_(v1), v2_(v2), v3_(v3),
-      v4_(v4) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray4& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-};
-
-template 
-class ValueArray5 {
- public:
-  ValueArray5(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5) : v1_(v1), v2_(v2), v3_(v3),
-      v4_(v4), v5_(v5) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray5& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-};
-
-template 
-class ValueArray6 {
- public:
-  ValueArray6(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6) : v1_(v1), v2_(v2),
-      v3_(v3), v4_(v4), v5_(v5), v6_(v6) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray6& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-};
-
-template 
-class ValueArray7 {
- public:
-  ValueArray7(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7) : v1_(v1),
-      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray7& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-};
-
-template 
-class ValueArray8 {
- public:
-  ValueArray8(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
-      T8 v8) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray8& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-};
-
-template 
-class ValueArray9 {
- public:
-  ValueArray9(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
-      T9 v9) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray9& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-};
-
-template 
-class ValueArray10 {
- public:
-  ValueArray10(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray10& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-};
-
-template 
-class ValueArray11 {
- public:
-  ValueArray11(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
-      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray11& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-};
-
-template 
-class ValueArray12 {
- public:
-  ValueArray12(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
-      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray12& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-};
-
-template 
-class ValueArray13 {
- public:
-  ValueArray13(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
-      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
-      v12_(v12), v13_(v13) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray13& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-};
-
-template 
-class ValueArray14 {
- public:
-  ValueArray14(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14) : v1_(v1), v2_(v2), v3_(v3),
-      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray14& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-};
-
-template 
-class ValueArray15 {
- public:
-  ValueArray15(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15) : v1_(v1), v2_(v2),
-      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray15& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-};
-
-template 
-class ValueArray16 {
- public:
-  ValueArray16(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16) : v1_(v1),
-      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
-      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
-      v16_(v16) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray16& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-};
-
-template 
-class ValueArray17 {
- public:
-  ValueArray17(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16,
-      T17 v17) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray17& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-};
-
-template 
-class ValueArray18 {
- public:
-  ValueArray18(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray18& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-};
-
-template 
-class ValueArray19 {
- public:
-  ValueArray19(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
-      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
-      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray19& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-};
-
-template 
-class ValueArray20 {
- public:
-  ValueArray20(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
-      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
-      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
-      v19_(v19), v20_(v20) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray20& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-};
-
-template 
-class ValueArray21 {
- public:
-  ValueArray21(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
-      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
-      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
-      v18_(v18), v19_(v19), v20_(v20), v21_(v21) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray21& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-};
-
-template 
-class ValueArray22 {
- public:
-  ValueArray22(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22) : v1_(v1), v2_(v2), v3_(v3),
-      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray22& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-};
-
-template 
-class ValueArray23 {
- public:
-  ValueArray23(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23) : v1_(v1), v2_(v2),
-      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
-      v23_(v23) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray23& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-};
-
-template 
-class ValueArray24 {
- public:
-  ValueArray24(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24) : v1_(v1),
-      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
-      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
-      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
-      v22_(v22), v23_(v23), v24_(v24) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray24& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-};
-
-template 
-class ValueArray25 {
- public:
-  ValueArray25(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24,
-      T25 v25) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray25& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-};
-
-template 
-class ValueArray26 {
- public:
-  ValueArray26(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray26& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-};
-
-template 
-class ValueArray27 {
- public:
-  ValueArray27(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
-      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
-      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19),
-      v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25),
-      v26_(v26), v27_(v27) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray27& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-};
-
-template 
-class ValueArray28 {
- public:
-  ValueArray28(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
-      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
-      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
-      v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24),
-      v25_(v25), v26_(v26), v27_(v27), v28_(v28) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray28& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-};
-
-template 
-class ValueArray29 {
- public:
-  ValueArray29(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
-      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
-      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
-      v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23),
-      v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray29& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-};
-
-template 
-class ValueArray30 {
- public:
-  ValueArray30(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30) : v1_(v1), v2_(v2), v3_(v3),
-      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
-      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
-      v29_(v29), v30_(v30) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray30& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-};
-
-template 
-class ValueArray31 {
- public:
-  ValueArray31(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31) : v1_(v1), v2_(v2),
-      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
-      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
-      v29_(v29), v30_(v30), v31_(v31) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray31& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-};
-
-template 
-class ValueArray32 {
- public:
-  ValueArray32(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32) : v1_(v1),
-      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
-      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
-      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
-      v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27),
-      v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray32& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-};
-
-template 
-class ValueArray33 {
- public:
-  ValueArray33(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32,
-      T33 v33) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
-      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
-      v33_(v33) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray33& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-};
-
-template 
-class ValueArray34 {
- public:
-  ValueArray34(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
-      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
-      v33_(v33), v34_(v34) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray34& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-};
-
-template 
-class ValueArray35 {
- public:
-  ValueArray35(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
-      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
-      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19),
-      v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25),
-      v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31),
-      v32_(v32), v33_(v33), v34_(v34), v35_(v35) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray35& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-};
-
-template 
-class ValueArray36 {
- public:
-  ValueArray36(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
-      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
-      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
-      v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24),
-      v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30),
-      v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35), v36_(v36) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray36& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-};
-
-template 
-class ValueArray37 {
- public:
-  ValueArray37(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
-      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
-      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
-      v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23),
-      v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29),
-      v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35),
-      v36_(v36), v37_(v37) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray37& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-};
-
-template 
-class ValueArray38 {
- public:
-  ValueArray38(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38) : v1_(v1), v2_(v2), v3_(v3),
-      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
-      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
-      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
-      v35_(v35), v36_(v36), v37_(v37), v38_(v38) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray38& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-};
-
-template 
-class ValueArray39 {
- public:
-  ValueArray39(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39) : v1_(v1), v2_(v2),
-      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
-      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
-      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
-      v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray39& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-};
-
-template 
-class ValueArray40 {
- public:
-  ValueArray40(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40) : v1_(v1),
-      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
-      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
-      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
-      v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27),
-      v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33),
-      v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39),
-      v40_(v40) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray40& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-};
-
-template 
-class ValueArray41 {
- public:
-  ValueArray41(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40,
-      T41 v41) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
-      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
-      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
-      v39_(v39), v40_(v40), v41_(v41) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray41& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-};
-
-template 
-class ValueArray42 {
- public:
-  ValueArray42(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
-      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
-      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
-      v39_(v39), v40_(v40), v41_(v41), v42_(v42) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray42& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-};
-
-template 
-class ValueArray43 {
- public:
-  ValueArray43(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6),
-      v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13),
-      v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19),
-      v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25),
-      v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31),
-      v32_(v32), v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37),
-      v38_(v38), v39_(v39), v40_(v40), v41_(v41), v42_(v42), v43_(v43) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray43& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-};
-
-template 
-class ValueArray44 {
- public:
-  ValueArray44(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43, T44 v44) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5),
-      v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12),
-      v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17), v18_(v18),
-      v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23), v24_(v24),
-      v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29), v30_(v30),
-      v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35), v36_(v36),
-      v37_(v37), v38_(v38), v39_(v39), v40_(v40), v41_(v41), v42_(v42),
-      v43_(v43), v44_(v44) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_), static_cast(v44_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray44& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-  const T44 v44_;
-};
-
-template 
-class ValueArray45 {
- public:
-  ValueArray45(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43, T44 v44, T45 v45) : v1_(v1), v2_(v2), v3_(v3), v4_(v4),
-      v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10), v11_(v11),
-      v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16), v17_(v17),
-      v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22), v23_(v23),
-      v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28), v29_(v29),
-      v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34), v35_(v35),
-      v36_(v36), v37_(v37), v38_(v38), v39_(v39), v40_(v40), v41_(v41),
-      v42_(v42), v43_(v43), v44_(v44), v45_(v45) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_), static_cast(v44_),
-        static_cast(v45_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray45& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-  const T44 v44_;
-  const T45 v45_;
-};
-
-template 
-class ValueArray46 {
- public:
-  ValueArray46(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46) : v1_(v1), v2_(v2), v3_(v3),
-      v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
-      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
-      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
-      v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39), v40_(v40),
-      v41_(v41), v42_(v42), v43_(v43), v44_(v44), v45_(v45), v46_(v46) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_), static_cast(v44_),
-        static_cast(v45_), static_cast(v46_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray46& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-  const T44 v44_;
-  const T45 v45_;
-  const T46 v46_;
-};
-
-template 
-class ValueArray47 {
- public:
-  ValueArray47(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47) : v1_(v1), v2_(v2),
-      v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9), v10_(v10),
-      v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15), v16_(v16),
-      v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21), v22_(v22),
-      v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27), v28_(v28),
-      v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33), v34_(v34),
-      v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39), v40_(v40),
-      v41_(v41), v42_(v42), v43_(v43), v44_(v44), v45_(v45), v46_(v46),
-      v47_(v47) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_), static_cast(v44_),
-        static_cast(v45_), static_cast(v46_), static_cast(v47_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray47& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-  const T44 v44_;
-  const T45 v45_;
-  const T46 v46_;
-  const T47 v47_;
-};
-
-template 
-class ValueArray48 {
- public:
-  ValueArray48(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47, T48 v48) : v1_(v1),
-      v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7), v8_(v8), v9_(v9),
-      v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14), v15_(v15),
-      v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20), v21_(v21),
-      v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26), v27_(v27),
-      v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32), v33_(v33),
-      v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38), v39_(v39),
-      v40_(v40), v41_(v41), v42_(v42), v43_(v43), v44_(v44), v45_(v45),
-      v46_(v46), v47_(v47), v48_(v48) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_), static_cast(v44_),
-        static_cast(v45_), static_cast(v46_), static_cast(v47_),
-        static_cast(v48_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray48& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-  const T44 v44_;
-  const T45 v45_;
-  const T46 v46_;
-  const T47 v47_;
-  const T48 v48_;
-};
-
-template 
-class ValueArray49 {
- public:
-  ValueArray49(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47, T48 v48,
-      T49 v49) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
-      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
-      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
-      v39_(v39), v40_(v40), v41_(v41), v42_(v42), v43_(v43), v44_(v44),
-      v45_(v45), v46_(v46), v47_(v47), v48_(v48), v49_(v49) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_), static_cast(v44_),
-        static_cast(v45_), static_cast(v46_), static_cast(v47_),
-        static_cast(v48_), static_cast(v49_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray49& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-  const T44 v44_;
-  const T45 v45_;
-  const T46 v46_;
-  const T47 v47_;
-  const T48 v48_;
-  const T49 v49_;
-};
-
-template 
-class ValueArray50 {
- public:
-  ValueArray50(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-      T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-      T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-      T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-      T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-      T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47, T48 v48, T49 v49,
-      T50 v50) : v1_(v1), v2_(v2), v3_(v3), v4_(v4), v5_(v5), v6_(v6), v7_(v7),
-      v8_(v8), v9_(v9), v10_(v10), v11_(v11), v12_(v12), v13_(v13), v14_(v14),
-      v15_(v15), v16_(v16), v17_(v17), v18_(v18), v19_(v19), v20_(v20),
-      v21_(v21), v22_(v22), v23_(v23), v24_(v24), v25_(v25), v26_(v26),
-      v27_(v27), v28_(v28), v29_(v29), v30_(v30), v31_(v31), v32_(v32),
-      v33_(v33), v34_(v34), v35_(v35), v36_(v36), v37_(v37), v38_(v38),
-      v39_(v39), v40_(v40), v41_(v41), v42_(v42), v43_(v43), v44_(v44),
-      v45_(v45), v46_(v46), v47_(v47), v48_(v48), v49_(v49), v50_(v50) {}
-
-  template 
-  operator ParamGenerator() const {
-    const T array[] = {static_cast(v1_), static_cast(v2_),
-        static_cast(v3_), static_cast(v4_), static_cast(v5_),
-        static_cast(v6_), static_cast(v7_), static_cast(v8_),
-        static_cast(v9_), static_cast(v10_), static_cast(v11_),
-        static_cast(v12_), static_cast(v13_), static_cast(v14_),
-        static_cast(v15_), static_cast(v16_), static_cast(v17_),
-        static_cast(v18_), static_cast(v19_), static_cast(v20_),
-        static_cast(v21_), static_cast(v22_), static_cast(v23_),
-        static_cast(v24_), static_cast(v25_), static_cast(v26_),
-        static_cast(v27_), static_cast(v28_), static_cast(v29_),
-        static_cast(v30_), static_cast(v31_), static_cast(v32_),
-        static_cast(v33_), static_cast(v34_), static_cast(v35_),
-        static_cast(v36_), static_cast(v37_), static_cast(v38_),
-        static_cast(v39_), static_cast(v40_), static_cast(v41_),
-        static_cast(v42_), static_cast(v43_), static_cast(v44_),
-        static_cast(v45_), static_cast(v46_), static_cast(v47_),
-        static_cast(v48_), static_cast(v49_), static_cast(v50_)};
-    return ValuesIn(array);
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const ValueArray50& other);
-
-  const T1 v1_;
-  const T2 v2_;
-  const T3 v3_;
-  const T4 v4_;
-  const T5 v5_;
-  const T6 v6_;
-  const T7 v7_;
-  const T8 v8_;
-  const T9 v9_;
-  const T10 v10_;
-  const T11 v11_;
-  const T12 v12_;
-  const T13 v13_;
-  const T14 v14_;
-  const T15 v15_;
-  const T16 v16_;
-  const T17 v17_;
-  const T18 v18_;
-  const T19 v19_;
-  const T20 v20_;
-  const T21 v21_;
-  const T22 v22_;
-  const T23 v23_;
-  const T24 v24_;
-  const T25 v25_;
-  const T26 v26_;
-  const T27 v27_;
-  const T28 v28_;
-  const T29 v29_;
-  const T30 v30_;
-  const T31 v31_;
-  const T32 v32_;
-  const T33 v33_;
-  const T34 v34_;
-  const T35 v35_;
-  const T36 v36_;
-  const T37 v37_;
-  const T38 v38_;
-  const T39 v39_;
-  const T40 v40_;
-  const T41 v41_;
-  const T42 v42_;
-  const T43 v43_;
-  const T44 v44_;
-  const T45 v45_;
-  const T46 v46_;
-  const T47 v47_;
-  const T48 v48_;
-  const T49 v49_;
-  const T50 v50_;
-};
-
-# if GTEST_HAS_COMBINE
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Generates values from the Cartesian product of values produced
-// by the argument generators.
-//
-template 
-class CartesianProductGenerator2
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator2(const ParamGenerator& g1,
-      const ParamGenerator& g2)
-      : g1_(g1), g2_(g2) {}
-  virtual ~CartesianProductGenerator2() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current2_;
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator2::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator2& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-};  // class CartesianProductGenerator2
-
-
-template 
-class CartesianProductGenerator3
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator3(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3)
-      : g1_(g1), g2_(g2), g3_(g3) {}
-  virtual ~CartesianProductGenerator3() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current3_;
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator3::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator3& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-};  // class CartesianProductGenerator3
-
-
-template 
-class CartesianProductGenerator4
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator4(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3,
-      const ParamGenerator& g4)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4) {}
-  virtual ~CartesianProductGenerator4() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin(), g4_, g4_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
-        g4_, g4_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3,
-      const ParamGenerator& g4,
-      const typename ParamGenerator::iterator& current4)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
-          begin4_(g4.begin()), end4_(g4.end()), current4_(current4)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current4_;
-      if (current4_ == end4_) {
-        current4_ = begin4_;
-        ++current3_;
-      }
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_ &&
-          current4_ == typed_other->current4_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_),
-        begin4_(other.begin4_),
-        end4_(other.end4_),
-        current4_(other.current4_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_,
-            *current4_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_ ||
-          current4_ == end4_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    const typename ParamGenerator::iterator begin4_;
-    const typename ParamGenerator::iterator end4_;
-    typename ParamGenerator::iterator current4_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator4::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator4& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-  const ParamGenerator g4_;
-};  // class CartesianProductGenerator4
-
-
-template 
-class CartesianProductGenerator5
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator5(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3,
-      const ParamGenerator& g4, const ParamGenerator& g5)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5) {}
-  virtual ~CartesianProductGenerator5() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
-        g4_, g4_.end(), g5_, g5_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3,
-      const ParamGenerator& g4,
-      const typename ParamGenerator::iterator& current4,
-      const ParamGenerator& g5,
-      const typename ParamGenerator::iterator& current5)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
-          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
-          begin5_(g5.begin()), end5_(g5.end()), current5_(current5)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current5_;
-      if (current5_ == end5_) {
-        current5_ = begin5_;
-        ++current4_;
-      }
-      if (current4_ == end4_) {
-        current4_ = begin4_;
-        ++current3_;
-      }
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_ &&
-          current4_ == typed_other->current4_ &&
-          current5_ == typed_other->current5_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_),
-        begin4_(other.begin4_),
-        end4_(other.end4_),
-        current4_(other.current4_),
-        begin5_(other.begin5_),
-        end5_(other.end5_),
-        current5_(other.current5_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_,
-            *current4_, *current5_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_ ||
-          current4_ == end4_ ||
-          current5_ == end5_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    const typename ParamGenerator::iterator begin4_;
-    const typename ParamGenerator::iterator end4_;
-    typename ParamGenerator::iterator current4_;
-    const typename ParamGenerator::iterator begin5_;
-    const typename ParamGenerator::iterator end5_;
-    typename ParamGenerator::iterator current5_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator5::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator5& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-  const ParamGenerator g4_;
-  const ParamGenerator g5_;
-};  // class CartesianProductGenerator5
-
-
-template 
-class CartesianProductGenerator6
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator6(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3,
-      const ParamGenerator& g4, const ParamGenerator& g5,
-      const ParamGenerator& g6)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6) {}
-  virtual ~CartesianProductGenerator6() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
-        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3,
-      const ParamGenerator& g4,
-      const typename ParamGenerator::iterator& current4,
-      const ParamGenerator& g5,
-      const typename ParamGenerator::iterator& current5,
-      const ParamGenerator& g6,
-      const typename ParamGenerator::iterator& current6)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
-          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
-          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
-          begin6_(g6.begin()), end6_(g6.end()), current6_(current6)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current6_;
-      if (current6_ == end6_) {
-        current6_ = begin6_;
-        ++current5_;
-      }
-      if (current5_ == end5_) {
-        current5_ = begin5_;
-        ++current4_;
-      }
-      if (current4_ == end4_) {
-        current4_ = begin4_;
-        ++current3_;
-      }
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_ &&
-          current4_ == typed_other->current4_ &&
-          current5_ == typed_other->current5_ &&
-          current6_ == typed_other->current6_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_),
-        begin4_(other.begin4_),
-        end4_(other.end4_),
-        current4_(other.current4_),
-        begin5_(other.begin5_),
-        end5_(other.end5_),
-        current5_(other.current5_),
-        begin6_(other.begin6_),
-        end6_(other.end6_),
-        current6_(other.current6_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_,
-            *current4_, *current5_, *current6_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_ ||
-          current4_ == end4_ ||
-          current5_ == end5_ ||
-          current6_ == end6_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    const typename ParamGenerator::iterator begin4_;
-    const typename ParamGenerator::iterator end4_;
-    typename ParamGenerator::iterator current4_;
-    const typename ParamGenerator::iterator begin5_;
-    const typename ParamGenerator::iterator end5_;
-    typename ParamGenerator::iterator current5_;
-    const typename ParamGenerator::iterator begin6_;
-    const typename ParamGenerator::iterator end6_;
-    typename ParamGenerator::iterator current6_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator6::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator6& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-  const ParamGenerator g4_;
-  const ParamGenerator g5_;
-  const ParamGenerator g6_;
-};  // class CartesianProductGenerator6
-
-
-template 
-class CartesianProductGenerator7
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator7(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3,
-      const ParamGenerator& g4, const ParamGenerator& g5,
-      const ParamGenerator& g6, const ParamGenerator& g7)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7) {}
-  virtual ~CartesianProductGenerator7() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
-        g7_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
-        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3,
-      const ParamGenerator& g4,
-      const typename ParamGenerator::iterator& current4,
-      const ParamGenerator& g5,
-      const typename ParamGenerator::iterator& current5,
-      const ParamGenerator& g6,
-      const typename ParamGenerator::iterator& current6,
-      const ParamGenerator& g7,
-      const typename ParamGenerator::iterator& current7)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
-          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
-          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
-          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
-          begin7_(g7.begin()), end7_(g7.end()), current7_(current7)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current7_;
-      if (current7_ == end7_) {
-        current7_ = begin7_;
-        ++current6_;
-      }
-      if (current6_ == end6_) {
-        current6_ = begin6_;
-        ++current5_;
-      }
-      if (current5_ == end5_) {
-        current5_ = begin5_;
-        ++current4_;
-      }
-      if (current4_ == end4_) {
-        current4_ = begin4_;
-        ++current3_;
-      }
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_ &&
-          current4_ == typed_other->current4_ &&
-          current5_ == typed_other->current5_ &&
-          current6_ == typed_other->current6_ &&
-          current7_ == typed_other->current7_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_),
-        begin4_(other.begin4_),
-        end4_(other.end4_),
-        current4_(other.current4_),
-        begin5_(other.begin5_),
-        end5_(other.end5_),
-        current5_(other.current5_),
-        begin6_(other.begin6_),
-        end6_(other.end6_),
-        current6_(other.current6_),
-        begin7_(other.begin7_),
-        end7_(other.end7_),
-        current7_(other.current7_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_,
-            *current4_, *current5_, *current6_, *current7_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_ ||
-          current4_ == end4_ ||
-          current5_ == end5_ ||
-          current6_ == end6_ ||
-          current7_ == end7_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    const typename ParamGenerator::iterator begin4_;
-    const typename ParamGenerator::iterator end4_;
-    typename ParamGenerator::iterator current4_;
-    const typename ParamGenerator::iterator begin5_;
-    const typename ParamGenerator::iterator end5_;
-    typename ParamGenerator::iterator current5_;
-    const typename ParamGenerator::iterator begin6_;
-    const typename ParamGenerator::iterator end6_;
-    typename ParamGenerator::iterator current6_;
-    const typename ParamGenerator::iterator begin7_;
-    const typename ParamGenerator::iterator end7_;
-    typename ParamGenerator::iterator current7_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator7::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator7& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-  const ParamGenerator g4_;
-  const ParamGenerator g5_;
-  const ParamGenerator g6_;
-  const ParamGenerator g7_;
-};  // class CartesianProductGenerator7
-
-
-template 
-class CartesianProductGenerator8
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator8(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3,
-      const ParamGenerator& g4, const ParamGenerator& g5,
-      const ParamGenerator& g6, const ParamGenerator& g7,
-      const ParamGenerator& g8)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7),
-          g8_(g8) {}
-  virtual ~CartesianProductGenerator8() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
-        g7_.begin(), g8_, g8_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
-        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end(), g8_,
-        g8_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3,
-      const ParamGenerator& g4,
-      const typename ParamGenerator::iterator& current4,
-      const ParamGenerator& g5,
-      const typename ParamGenerator::iterator& current5,
-      const ParamGenerator& g6,
-      const typename ParamGenerator::iterator& current6,
-      const ParamGenerator& g7,
-      const typename ParamGenerator::iterator& current7,
-      const ParamGenerator& g8,
-      const typename ParamGenerator::iterator& current8)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
-          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
-          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
-          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
-          begin7_(g7.begin()), end7_(g7.end()), current7_(current7),
-          begin8_(g8.begin()), end8_(g8.end()), current8_(current8)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current8_;
-      if (current8_ == end8_) {
-        current8_ = begin8_;
-        ++current7_;
-      }
-      if (current7_ == end7_) {
-        current7_ = begin7_;
-        ++current6_;
-      }
-      if (current6_ == end6_) {
-        current6_ = begin6_;
-        ++current5_;
-      }
-      if (current5_ == end5_) {
-        current5_ = begin5_;
-        ++current4_;
-      }
-      if (current4_ == end4_) {
-        current4_ = begin4_;
-        ++current3_;
-      }
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_ &&
-          current4_ == typed_other->current4_ &&
-          current5_ == typed_other->current5_ &&
-          current6_ == typed_other->current6_ &&
-          current7_ == typed_other->current7_ &&
-          current8_ == typed_other->current8_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_),
-        begin4_(other.begin4_),
-        end4_(other.end4_),
-        current4_(other.current4_),
-        begin5_(other.begin5_),
-        end5_(other.end5_),
-        current5_(other.current5_),
-        begin6_(other.begin6_),
-        end6_(other.end6_),
-        current6_(other.current6_),
-        begin7_(other.begin7_),
-        end7_(other.end7_),
-        current7_(other.current7_),
-        begin8_(other.begin8_),
-        end8_(other.end8_),
-        current8_(other.current8_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_,
-            *current4_, *current5_, *current6_, *current7_, *current8_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_ ||
-          current4_ == end4_ ||
-          current5_ == end5_ ||
-          current6_ == end6_ ||
-          current7_ == end7_ ||
-          current8_ == end8_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    const typename ParamGenerator::iterator begin4_;
-    const typename ParamGenerator::iterator end4_;
-    typename ParamGenerator::iterator current4_;
-    const typename ParamGenerator::iterator begin5_;
-    const typename ParamGenerator::iterator end5_;
-    typename ParamGenerator::iterator current5_;
-    const typename ParamGenerator::iterator begin6_;
-    const typename ParamGenerator::iterator end6_;
-    typename ParamGenerator::iterator current6_;
-    const typename ParamGenerator::iterator begin7_;
-    const typename ParamGenerator::iterator end7_;
-    typename ParamGenerator::iterator current7_;
-    const typename ParamGenerator::iterator begin8_;
-    const typename ParamGenerator::iterator end8_;
-    typename ParamGenerator::iterator current8_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator8::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator8& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-  const ParamGenerator g4_;
-  const ParamGenerator g5_;
-  const ParamGenerator g6_;
-  const ParamGenerator g7_;
-  const ParamGenerator g8_;
-};  // class CartesianProductGenerator8
-
-
-template 
-class CartesianProductGenerator9
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator9(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3,
-      const ParamGenerator& g4, const ParamGenerator& g5,
-      const ParamGenerator& g6, const ParamGenerator& g7,
-      const ParamGenerator& g8, const ParamGenerator& g9)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
-          g9_(g9) {}
-  virtual ~CartesianProductGenerator9() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
-        g7_.begin(), g8_, g8_.begin(), g9_, g9_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
-        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end(), g8_,
-        g8_.end(), g9_, g9_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3,
-      const ParamGenerator& g4,
-      const typename ParamGenerator::iterator& current4,
-      const ParamGenerator& g5,
-      const typename ParamGenerator::iterator& current5,
-      const ParamGenerator& g6,
-      const typename ParamGenerator::iterator& current6,
-      const ParamGenerator& g7,
-      const typename ParamGenerator::iterator& current7,
-      const ParamGenerator& g8,
-      const typename ParamGenerator::iterator& current8,
-      const ParamGenerator& g9,
-      const typename ParamGenerator::iterator& current9)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
-          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
-          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
-          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
-          begin7_(g7.begin()), end7_(g7.end()), current7_(current7),
-          begin8_(g8.begin()), end8_(g8.end()), current8_(current8),
-          begin9_(g9.begin()), end9_(g9.end()), current9_(current9)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current9_;
-      if (current9_ == end9_) {
-        current9_ = begin9_;
-        ++current8_;
-      }
-      if (current8_ == end8_) {
-        current8_ = begin8_;
-        ++current7_;
-      }
-      if (current7_ == end7_) {
-        current7_ = begin7_;
-        ++current6_;
-      }
-      if (current6_ == end6_) {
-        current6_ = begin6_;
-        ++current5_;
-      }
-      if (current5_ == end5_) {
-        current5_ = begin5_;
-        ++current4_;
-      }
-      if (current4_ == end4_) {
-        current4_ = begin4_;
-        ++current3_;
-      }
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_ &&
-          current4_ == typed_other->current4_ &&
-          current5_ == typed_other->current5_ &&
-          current6_ == typed_other->current6_ &&
-          current7_ == typed_other->current7_ &&
-          current8_ == typed_other->current8_ &&
-          current9_ == typed_other->current9_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_),
-        begin4_(other.begin4_),
-        end4_(other.end4_),
-        current4_(other.current4_),
-        begin5_(other.begin5_),
-        end5_(other.end5_),
-        current5_(other.current5_),
-        begin6_(other.begin6_),
-        end6_(other.end6_),
-        current6_(other.current6_),
-        begin7_(other.begin7_),
-        end7_(other.end7_),
-        current7_(other.current7_),
-        begin8_(other.begin8_),
-        end8_(other.end8_),
-        current8_(other.current8_),
-        begin9_(other.begin9_),
-        end9_(other.end9_),
-        current9_(other.current9_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_,
-            *current4_, *current5_, *current6_, *current7_, *current8_,
-            *current9_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_ ||
-          current4_ == end4_ ||
-          current5_ == end5_ ||
-          current6_ == end6_ ||
-          current7_ == end7_ ||
-          current8_ == end8_ ||
-          current9_ == end9_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    const typename ParamGenerator::iterator begin4_;
-    const typename ParamGenerator::iterator end4_;
-    typename ParamGenerator::iterator current4_;
-    const typename ParamGenerator::iterator begin5_;
-    const typename ParamGenerator::iterator end5_;
-    typename ParamGenerator::iterator current5_;
-    const typename ParamGenerator::iterator begin6_;
-    const typename ParamGenerator::iterator end6_;
-    typename ParamGenerator::iterator current6_;
-    const typename ParamGenerator::iterator begin7_;
-    const typename ParamGenerator::iterator end7_;
-    typename ParamGenerator::iterator current7_;
-    const typename ParamGenerator::iterator begin8_;
-    const typename ParamGenerator::iterator end8_;
-    typename ParamGenerator::iterator current8_;
-    const typename ParamGenerator::iterator begin9_;
-    const typename ParamGenerator::iterator end9_;
-    typename ParamGenerator::iterator current9_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator9::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator9& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-  const ParamGenerator g4_;
-  const ParamGenerator g5_;
-  const ParamGenerator g6_;
-  const ParamGenerator g7_;
-  const ParamGenerator g8_;
-  const ParamGenerator g9_;
-};  // class CartesianProductGenerator9
-
-
-template 
-class CartesianProductGenerator10
-    : public ParamGeneratorInterface< ::std::tr1::tuple > {
- public:
-  typedef ::std::tr1::tuple ParamType;
-
-  CartesianProductGenerator10(const ParamGenerator& g1,
-      const ParamGenerator& g2, const ParamGenerator& g3,
-      const ParamGenerator& g4, const ParamGenerator& g5,
-      const ParamGenerator& g6, const ParamGenerator& g7,
-      const ParamGenerator& g8, const ParamGenerator& g9,
-      const ParamGenerator& g10)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
-          g9_(g9), g10_(g10) {}
-  virtual ~CartesianProductGenerator10() {}
-
-  virtual ParamIteratorInterface* Begin() const {
-    return new Iterator(this, g1_, g1_.begin(), g2_, g2_.begin(), g3_,
-        g3_.begin(), g4_, g4_.begin(), g5_, g5_.begin(), g6_, g6_.begin(), g7_,
-        g7_.begin(), g8_, g8_.begin(), g9_, g9_.begin(), g10_, g10_.begin());
-  }
-  virtual ParamIteratorInterface* End() const {
-    return new Iterator(this, g1_, g1_.end(), g2_, g2_.end(), g3_, g3_.end(),
-        g4_, g4_.end(), g5_, g5_.end(), g6_, g6_.end(), g7_, g7_.end(), g8_,
-        g8_.end(), g9_, g9_.end(), g10_, g10_.end());
-  }
-
- private:
-  class Iterator : public ParamIteratorInterface {
-   public:
-    Iterator(const ParamGeneratorInterface* base,
-      const ParamGenerator& g1,
-      const typename ParamGenerator::iterator& current1,
-      const ParamGenerator& g2,
-      const typename ParamGenerator::iterator& current2,
-      const ParamGenerator& g3,
-      const typename ParamGenerator::iterator& current3,
-      const ParamGenerator& g4,
-      const typename ParamGenerator::iterator& current4,
-      const ParamGenerator& g5,
-      const typename ParamGenerator::iterator& current5,
-      const ParamGenerator& g6,
-      const typename ParamGenerator::iterator& current6,
-      const ParamGenerator& g7,
-      const typename ParamGenerator::iterator& current7,
-      const ParamGenerator& g8,
-      const typename ParamGenerator::iterator& current8,
-      const ParamGenerator& g9,
-      const typename ParamGenerator::iterator& current9,
-      const ParamGenerator& g10,
-      const typename ParamGenerator::iterator& current10)
-        : base_(base),
-          begin1_(g1.begin()), end1_(g1.end()), current1_(current1),
-          begin2_(g2.begin()), end2_(g2.end()), current2_(current2),
-          begin3_(g3.begin()), end3_(g3.end()), current3_(current3),
-          begin4_(g4.begin()), end4_(g4.end()), current4_(current4),
-          begin5_(g5.begin()), end5_(g5.end()), current5_(current5),
-          begin6_(g6.begin()), end6_(g6.end()), current6_(current6),
-          begin7_(g7.begin()), end7_(g7.end()), current7_(current7),
-          begin8_(g8.begin()), end8_(g8.end()), current8_(current8),
-          begin9_(g9.begin()), end9_(g9.end()), current9_(current9),
-          begin10_(g10.begin()), end10_(g10.end()), current10_(current10)    {
-      ComputeCurrentValue();
-    }
-    virtual ~Iterator() {}
-
-    virtual const ParamGeneratorInterface* BaseGenerator() const {
-      return base_;
-    }
-    // Advance should not be called on beyond-of-range iterators
-    // so no component iterators must be beyond end of range, either.
-    virtual void Advance() {
-      assert(!AtEnd());
-      ++current10_;
-      if (current10_ == end10_) {
-        current10_ = begin10_;
-        ++current9_;
-      }
-      if (current9_ == end9_) {
-        current9_ = begin9_;
-        ++current8_;
-      }
-      if (current8_ == end8_) {
-        current8_ = begin8_;
-        ++current7_;
-      }
-      if (current7_ == end7_) {
-        current7_ = begin7_;
-        ++current6_;
-      }
-      if (current6_ == end6_) {
-        current6_ = begin6_;
-        ++current5_;
-      }
-      if (current5_ == end5_) {
-        current5_ = begin5_;
-        ++current4_;
-      }
-      if (current4_ == end4_) {
-        current4_ = begin4_;
-        ++current3_;
-      }
-      if (current3_ == end3_) {
-        current3_ = begin3_;
-        ++current2_;
-      }
-      if (current2_ == end2_) {
-        current2_ = begin2_;
-        ++current1_;
-      }
-      ComputeCurrentValue();
-    }
-    virtual ParamIteratorInterface* Clone() const {
-      return new Iterator(*this);
-    }
-    virtual const ParamType* Current() const { return ¤t_value_; }
-    virtual bool Equals(const ParamIteratorInterface& other) const {
-      // Having the same base generator guarantees that the other
-      // iterator is of the same type and we can downcast.
-      GTEST_CHECK_(BaseGenerator() == other.BaseGenerator())
-          << "The program attempted to compare iterators "
-          << "from different generators." << std::endl;
-      const Iterator* typed_other =
-          CheckedDowncastToActualType(&other);
-      // We must report iterators equal if they both point beyond their
-      // respective ranges. That can happen in a variety of fashions,
-      // so we have to consult AtEnd().
-      return (AtEnd() && typed_other->AtEnd()) ||
-         (
-          current1_ == typed_other->current1_ &&
-          current2_ == typed_other->current2_ &&
-          current3_ == typed_other->current3_ &&
-          current4_ == typed_other->current4_ &&
-          current5_ == typed_other->current5_ &&
-          current6_ == typed_other->current6_ &&
-          current7_ == typed_other->current7_ &&
-          current8_ == typed_other->current8_ &&
-          current9_ == typed_other->current9_ &&
-          current10_ == typed_other->current10_);
-    }
-
-   private:
-    Iterator(const Iterator& other)
-        : base_(other.base_),
-        begin1_(other.begin1_),
-        end1_(other.end1_),
-        current1_(other.current1_),
-        begin2_(other.begin2_),
-        end2_(other.end2_),
-        current2_(other.current2_),
-        begin3_(other.begin3_),
-        end3_(other.end3_),
-        current3_(other.current3_),
-        begin4_(other.begin4_),
-        end4_(other.end4_),
-        current4_(other.current4_),
-        begin5_(other.begin5_),
-        end5_(other.end5_),
-        current5_(other.current5_),
-        begin6_(other.begin6_),
-        end6_(other.end6_),
-        current6_(other.current6_),
-        begin7_(other.begin7_),
-        end7_(other.end7_),
-        current7_(other.current7_),
-        begin8_(other.begin8_),
-        end8_(other.end8_),
-        current8_(other.current8_),
-        begin9_(other.begin9_),
-        end9_(other.end9_),
-        current9_(other.current9_),
-        begin10_(other.begin10_),
-        end10_(other.end10_),
-        current10_(other.current10_) {
-      ComputeCurrentValue();
-    }
-
-    void ComputeCurrentValue() {
-      if (!AtEnd())
-        current_value_ = ParamType(*current1_, *current2_, *current3_,
-            *current4_, *current5_, *current6_, *current7_, *current8_,
-            *current9_, *current10_);
-    }
-    bool AtEnd() const {
-      // We must report iterator past the end of the range when either of the
-      // component iterators has reached the end of its range.
-      return
-          current1_ == end1_ ||
-          current2_ == end2_ ||
-          current3_ == end3_ ||
-          current4_ == end4_ ||
-          current5_ == end5_ ||
-          current6_ == end6_ ||
-          current7_ == end7_ ||
-          current8_ == end8_ ||
-          current9_ == end9_ ||
-          current10_ == end10_;
-    }
-
-    // No implementation - assignment is unsupported.
-    void operator=(const Iterator& other);
-
-    const ParamGeneratorInterface* const base_;
-    // begin[i]_ and end[i]_ define the i-th range that Iterator traverses.
-    // current[i]_ is the actual traversing iterator.
-    const typename ParamGenerator::iterator begin1_;
-    const typename ParamGenerator::iterator end1_;
-    typename ParamGenerator::iterator current1_;
-    const typename ParamGenerator::iterator begin2_;
-    const typename ParamGenerator::iterator end2_;
-    typename ParamGenerator::iterator current2_;
-    const typename ParamGenerator::iterator begin3_;
-    const typename ParamGenerator::iterator end3_;
-    typename ParamGenerator::iterator current3_;
-    const typename ParamGenerator::iterator begin4_;
-    const typename ParamGenerator::iterator end4_;
-    typename ParamGenerator::iterator current4_;
-    const typename ParamGenerator::iterator begin5_;
-    const typename ParamGenerator::iterator end5_;
-    typename ParamGenerator::iterator current5_;
-    const typename ParamGenerator::iterator begin6_;
-    const typename ParamGenerator::iterator end6_;
-    typename ParamGenerator::iterator current6_;
-    const typename ParamGenerator::iterator begin7_;
-    const typename ParamGenerator::iterator end7_;
-    typename ParamGenerator::iterator current7_;
-    const typename ParamGenerator::iterator begin8_;
-    const typename ParamGenerator::iterator end8_;
-    typename ParamGenerator::iterator current8_;
-    const typename ParamGenerator::iterator begin9_;
-    const typename ParamGenerator::iterator end9_;
-    typename ParamGenerator::iterator current9_;
-    const typename ParamGenerator::iterator begin10_;
-    const typename ParamGenerator::iterator end10_;
-    typename ParamGenerator::iterator current10_;
-    ParamType current_value_;
-  };  // class CartesianProductGenerator10::Iterator
-
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductGenerator10& other);
-
-  const ParamGenerator g1_;
-  const ParamGenerator g2_;
-  const ParamGenerator g3_;
-  const ParamGenerator g4_;
-  const ParamGenerator g5_;
-  const ParamGenerator g6_;
-  const ParamGenerator g7_;
-  const ParamGenerator g8_;
-  const ParamGenerator g9_;
-  const ParamGenerator g10_;
-};  // class CartesianProductGenerator10
-
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Helper classes providing Combine() with polymorphic features. They allow
-// casting CartesianProductGeneratorN to ParamGenerator if T is
-// convertible to U.
-//
-template 
-class CartesianProductHolder2 {
- public:
-CartesianProductHolder2(const Generator1& g1, const Generator2& g2)
-      : g1_(g1), g2_(g2) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator2(
-        static_cast >(g1_),
-        static_cast >(g2_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder2& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-};  // class CartesianProductHolder2
-
-template 
-class CartesianProductHolder3 {
- public:
-CartesianProductHolder3(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3)
-      : g1_(g1), g2_(g2), g3_(g3) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator3(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder3& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-};  // class CartesianProductHolder3
-
-template 
-class CartesianProductHolder4 {
- public:
-CartesianProductHolder4(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3, const Generator4& g4)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator4(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_),
-        static_cast >(g4_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder4& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-  const Generator4 g4_;
-};  // class CartesianProductHolder4
-
-template 
-class CartesianProductHolder5 {
- public:
-CartesianProductHolder5(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3, const Generator4& g4, const Generator5& g5)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator5(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_),
-        static_cast >(g4_),
-        static_cast >(g5_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder5& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-  const Generator4 g4_;
-  const Generator5 g5_;
-};  // class CartesianProductHolder5
-
-template 
-class CartesianProductHolder6 {
- public:
-CartesianProductHolder6(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3, const Generator4& g4, const Generator5& g5,
-    const Generator6& g6)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator6(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_),
-        static_cast >(g4_),
-        static_cast >(g5_),
-        static_cast >(g6_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder6& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-  const Generator4 g4_;
-  const Generator5 g5_;
-  const Generator6 g6_;
-};  // class CartesianProductHolder6
-
-template 
-class CartesianProductHolder7 {
- public:
-CartesianProductHolder7(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3, const Generator4& g4, const Generator5& g5,
-    const Generator6& g6, const Generator7& g7)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator7(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_),
-        static_cast >(g4_),
-        static_cast >(g5_),
-        static_cast >(g6_),
-        static_cast >(g7_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder7& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-  const Generator4 g4_;
-  const Generator5 g5_;
-  const Generator6 g6_;
-  const Generator7 g7_;
-};  // class CartesianProductHolder7
-
-template 
-class CartesianProductHolder8 {
- public:
-CartesianProductHolder8(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3, const Generator4& g4, const Generator5& g5,
-    const Generator6& g6, const Generator7& g7, const Generator8& g8)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7),
-          g8_(g8) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator8(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_),
-        static_cast >(g4_),
-        static_cast >(g5_),
-        static_cast >(g6_),
-        static_cast >(g7_),
-        static_cast >(g8_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder8& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-  const Generator4 g4_;
-  const Generator5 g5_;
-  const Generator6 g6_;
-  const Generator7 g7_;
-  const Generator8 g8_;
-};  // class CartesianProductHolder8
-
-template 
-class CartesianProductHolder9 {
- public:
-CartesianProductHolder9(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3, const Generator4& g4, const Generator5& g5,
-    const Generator6& g6, const Generator7& g7, const Generator8& g8,
-    const Generator9& g9)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
-          g9_(g9) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator9(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_),
-        static_cast >(g4_),
-        static_cast >(g5_),
-        static_cast >(g6_),
-        static_cast >(g7_),
-        static_cast >(g8_),
-        static_cast >(g9_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder9& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-  const Generator4 g4_;
-  const Generator5 g5_;
-  const Generator6 g6_;
-  const Generator7 g7_;
-  const Generator8 g8_;
-  const Generator9 g9_;
-};  // class CartesianProductHolder9
-
-template 
-class CartesianProductHolder10 {
- public:
-CartesianProductHolder10(const Generator1& g1, const Generator2& g2,
-    const Generator3& g3, const Generator4& g4, const Generator5& g5,
-    const Generator6& g6, const Generator7& g7, const Generator8& g8,
-    const Generator9& g9, const Generator10& g10)
-      : g1_(g1), g2_(g2), g3_(g3), g4_(g4), g5_(g5), g6_(g6), g7_(g7), g8_(g8),
-          g9_(g9), g10_(g10) {}
-  template 
-  operator ParamGenerator< ::std::tr1::tuple >() const {
-    return ParamGenerator< ::std::tr1::tuple >(
-        new CartesianProductGenerator10(
-        static_cast >(g1_),
-        static_cast >(g2_),
-        static_cast >(g3_),
-        static_cast >(g4_),
-        static_cast >(g5_),
-        static_cast >(g6_),
-        static_cast >(g7_),
-        static_cast >(g8_),
-        static_cast >(g9_),
-        static_cast >(g10_)));
-  }
-
- private:
-  // No implementation - assignment is unsupported.
-  void operator=(const CartesianProductHolder10& other);
-
-  const Generator1 g1_;
-  const Generator2 g2_;
-  const Generator3 g3_;
-  const Generator4 g4_;
-  const Generator5 g5_;
-  const Generator6 g6_;
-  const Generator7 g7_;
-  const Generator8 g8_;
-  const Generator9 g9_;
-  const Generator10 g10_;
-};  // class CartesianProductHolder10
-
-# endif  // GTEST_HAS_COMBINE
-
-}  // namespace internal
-}  // namespace testing
-
-#endif  //  GTEST_HAS_PARAM_TEST
-
-#endif  // GTEST_INCLUDE_GTEST_INTERNAL_GTEST_PARAM_UTIL_GENERATED_H_
-
-#if GTEST_HAS_PARAM_TEST
-
-namespace testing {
-
-// Functions producing parameter generators.
-//
-// Google Test uses these generators to produce parameters for value-
-// parameterized tests. When a parameterized test case is instantiated
-// with a particular generator, Google Test creates and runs tests
-// for each element in the sequence produced by the generator.
-//
-// In the following sample, tests from test case FooTest are instantiated
-// each three times with parameter values 3, 5, and 8:
-//
-// class FooTest : public TestWithParam { ... };
-//
-// TEST_P(FooTest, TestThis) {
-// }
-// TEST_P(FooTest, TestThat) {
-// }
-// INSTANTIATE_TEST_CASE_P(TestSequence, FooTest, Values(3, 5, 8));
-//
-
-// Range() returns generators providing sequences of values in a range.
-//
-// Synopsis:
-// Range(start, end)
-//   - returns a generator producing a sequence of values {start, start+1,
-//     start+2, ..., }.
-// Range(start, end, step)
-//   - returns a generator producing a sequence of values {start, start+step,
-//     start+step+step, ..., }.
-// Notes:
-//   * The generated sequences never include end. For example, Range(1, 5)
-//     returns a generator producing a sequence {1, 2, 3, 4}. Range(1, 9, 2)
-//     returns a generator producing {1, 3, 5, 7}.
-//   * start and end must have the same type. That type may be any integral or
-//     floating-point type or a user defined type satisfying these conditions:
-//     * It must be assignable (have operator=() defined).
-//     * It must have operator+() (operator+(int-compatible type) for
-//       two-operand version).
-//     * It must have operator<() defined.
-//     Elements in the resulting sequences will also have that type.
-//   * Condition start < end must be satisfied in order for resulting sequences
-//     to contain any elements.
-//
-template 
-internal::ParamGenerator Range(T start, T end, IncrementT step) {
-  return internal::ParamGenerator(
-      new internal::RangeGenerator(start, end, step));
-}
-
-template 
-internal::ParamGenerator Range(T start, T end) {
-  return Range(start, end, 1);
-}
-
-// ValuesIn() function allows generation of tests with parameters coming from
-// a container.
-//
-// Synopsis:
-// ValuesIn(const T (&array)[N])
-//   - returns a generator producing sequences with elements from
-//     a C-style array.
-// ValuesIn(const Container& container)
-//   - returns a generator producing sequences with elements from
-//     an STL-style container.
-// ValuesIn(Iterator begin, Iterator end)
-//   - returns a generator producing sequences with elements from
-//     a range [begin, end) defined by a pair of STL-style iterators. These
-//     iterators can also be plain C pointers.
-//
-// Please note that ValuesIn copies the values from the containers
-// passed in and keeps them to generate tests in RUN_ALL_TESTS().
-//
-// Examples:
-//
-// This instantiates tests from test case StringTest
-// each with C-string values of "foo", "bar", and "baz":
-//
-// const char* strings[] = {"foo", "bar", "baz"};
-// INSTANTIATE_TEST_CASE_P(StringSequence, SrtingTest, ValuesIn(strings));
-//
-// This instantiates tests from test case StlStringTest
-// each with STL strings with values "a" and "b":
-//
-// ::std::vector< ::std::string> GetParameterStrings() {
-//   ::std::vector< ::std::string> v;
-//   v.push_back("a");
-//   v.push_back("b");
-//   return v;
-// }
-//
-// INSTANTIATE_TEST_CASE_P(CharSequence,
-//                         StlStringTest,
-//                         ValuesIn(GetParameterStrings()));
-//
-//
-// This will also instantiate tests from CharTest
-// each with parameter values 'a' and 'b':
-//
-// ::std::list GetParameterChars() {
-//   ::std::list list;
-//   list.push_back('a');
-//   list.push_back('b');
-//   return list;
-// }
-// ::std::list l = GetParameterChars();
-// INSTANTIATE_TEST_CASE_P(CharSequence2,
-//                         CharTest,
-//                         ValuesIn(l.begin(), l.end()));
-//
-template 
-internal::ParamGenerator<
-  typename ::testing::internal::IteratorTraits::value_type>
-ValuesIn(ForwardIterator begin, ForwardIterator end) {
-  typedef typename ::testing::internal::IteratorTraits
-      ::value_type ParamType;
-  return internal::ParamGenerator(
-      new internal::ValuesInIteratorRangeGenerator(begin, end));
-}
-
-template 
-internal::ParamGenerator ValuesIn(const T (&array)[N]) {
-  return ValuesIn(array, array + N);
-}
-
-template 
-internal::ParamGenerator ValuesIn(
-    const Container& container) {
-  return ValuesIn(container.begin(), container.end());
-}
-
-// Values() allows generating tests from explicitly specified list of
-// parameters.
-//
-// Synopsis:
-// Values(T v1, T v2, ..., T vN)
-//   - returns a generator producing sequences with elements v1, v2, ..., vN.
-//
-// For example, this instantiates tests from test case BarTest each
-// with values "one", "two", and "three":
-//
-// INSTANTIATE_TEST_CASE_P(NumSequence, BarTest, Values("one", "two", "three"));
-//
-// This instantiates tests from test case BazTest each with values 1, 2, 3.5.
-// The exact type of values will depend on the type of parameter in BazTest.
-//
-// INSTANTIATE_TEST_CASE_P(FloatingNumbers, BazTest, Values(1, 2, 3.5));
-//
-// Currently, Values() supports from 1 to 50 parameters.
-//
-template 
-internal::ValueArray1 Values(T1 v1) {
-  return internal::ValueArray1(v1);
-}
-
-template 
-internal::ValueArray2 Values(T1 v1, T2 v2) {
-  return internal::ValueArray2(v1, v2);
-}
-
-template 
-internal::ValueArray3 Values(T1 v1, T2 v2, T3 v3) {
-  return internal::ValueArray3(v1, v2, v3);
-}
-
-template 
-internal::ValueArray4 Values(T1 v1, T2 v2, T3 v3, T4 v4) {
-  return internal::ValueArray4(v1, v2, v3, v4);
-}
-
-template 
-internal::ValueArray5 Values(T1 v1, T2 v2, T3 v3, T4 v4,
-    T5 v5) {
-  return internal::ValueArray5(v1, v2, v3, v4, v5);
-}
-
-template 
-internal::ValueArray6 Values(T1 v1, T2 v2, T3 v3,
-    T4 v4, T5 v5, T6 v6) {
-  return internal::ValueArray6(v1, v2, v3, v4, v5, v6);
-}
-
-template 
-internal::ValueArray7 Values(T1 v1, T2 v2, T3 v3,
-    T4 v4, T5 v5, T6 v6, T7 v7) {
-  return internal::ValueArray7(v1, v2, v3, v4, v5,
-      v6, v7);
-}
-
-template 
-internal::ValueArray8 Values(T1 v1, T2 v2,
-    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8) {
-  return internal::ValueArray8(v1, v2, v3, v4,
-      v5, v6, v7, v8);
-}
-
-template 
-internal::ValueArray9 Values(T1 v1, T2 v2,
-    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9) {
-  return internal::ValueArray9(v1, v2, v3,
-      v4, v5, v6, v7, v8, v9);
-}
-
-template 
-internal::ValueArray10 Values(T1 v1,
-    T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10) {
-  return internal::ValueArray10(v1,
-      v2, v3, v4, v5, v6, v7, v8, v9, v10);
-}
-
-template 
-internal::ValueArray11 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11) {
-  return internal::ValueArray11(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11);
-}
-
-template 
-internal::ValueArray12 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12) {
-  return internal::ValueArray12(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12);
-}
-
-template 
-internal::ValueArray13 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13) {
-  return internal::ValueArray13(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13);
-}
-
-template 
-internal::ValueArray14 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14) {
-  return internal::ValueArray14(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13,
-      v14);
-}
-
-template 
-internal::ValueArray15 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
-    T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15) {
-  return internal::ValueArray15(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12,
-      v13, v14, v15);
-}
-
-template 
-internal::ValueArray16 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
-    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16) {
-  return internal::ValueArray16(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11,
-      v12, v13, v14, v15, v16);
-}
-
-template 
-internal::ValueArray17 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
-    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17) {
-  return internal::ValueArray17(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10,
-      v11, v12, v13, v14, v15, v16, v17);
-}
-
-template 
-internal::ValueArray18 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6,
-    T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17, T18 v18) {
-  return internal::ValueArray18(v1, v2, v3, v4, v5, v6, v7, v8, v9,
-      v10, v11, v12, v13, v14, v15, v16, v17, v18);
-}
-
-template 
-internal::ValueArray19 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5,
-    T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14,
-    T15 v15, T16 v16, T17 v17, T18 v18, T19 v19) {
-  return internal::ValueArray19(v1, v2, v3, v4, v5, v6, v7, v8,
-      v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19);
-}
-
-template 
-internal::ValueArray20 Values(T1 v1, T2 v2, T3 v3, T4 v4,
-    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
-    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20) {
-  return internal::ValueArray20(v1, v2, v3, v4, v5, v6, v7,
-      v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20);
-}
-
-template 
-internal::ValueArray21 Values(T1 v1, T2 v2, T3 v3, T4 v4,
-    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
-    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21) {
-  return internal::ValueArray21(v1, v2, v3, v4, v5, v6,
-      v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21);
-}
-
-template 
-internal::ValueArray22 Values(T1 v1, T2 v2, T3 v3,
-    T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
-    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
-    T21 v21, T22 v22) {
-  return internal::ValueArray22(v1, v2, v3, v4,
-      v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
-      v20, v21, v22);
-}
-
-template 
-internal::ValueArray23 Values(T1 v1, T2 v2,
-    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
-    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
-    T21 v21, T22 v22, T23 v23) {
-  return internal::ValueArray23(v1, v2, v3,
-      v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
-      v20, v21, v22, v23);
-}
-
-template 
-internal::ValueArray24 Values(T1 v1, T2 v2,
-    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
-    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
-    T21 v21, T22 v22, T23 v23, T24 v24) {
-  return internal::ValueArray24(v1, v2,
-      v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18,
-      v19, v20, v21, v22, v23, v24);
-}
-
-template 
-internal::ValueArray25 Values(T1 v1,
-    T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11,
-    T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19,
-    T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25) {
-  return internal::ValueArray25(v1,
-      v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17,
-      v18, v19, v20, v21, v22, v23, v24, v25);
-}
-
-template 
-internal::ValueArray26 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26) {
-  return internal::ValueArray26(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15,
-      v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26);
-}
-
-template 
-internal::ValueArray27 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26, T27 v27) {
-  return internal::ValueArray27(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14,
-      v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27);
-}
-
-template 
-internal::ValueArray28 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26, T27 v27, T28 v28) {
-  return internal::ValueArray28(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13,
-      v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27,
-      v28);
-}
-
-template 
-internal::ValueArray29 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26, T27 v27, T28 v28, T29 v29) {
-  return internal::ValueArray29(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12,
-      v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26,
-      v27, v28, v29);
-}
-
-template 
-internal::ValueArray30 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
-    T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16,
-    T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24,
-    T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30) {
-  return internal::ValueArray30(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11,
-      v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25,
-      v26, v27, v28, v29, v30);
-}
-
-template 
-internal::ValueArray31 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
-    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
-    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31) {
-  return internal::ValueArray31(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10,
-      v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24,
-      v25, v26, v27, v28, v29, v30, v31);
-}
-
-template 
-internal::ValueArray32 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
-    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
-    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
-    T32 v32) {
-  return internal::ValueArray32(v1, v2, v3, v4, v5, v6, v7, v8, v9,
-      v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
-      v24, v25, v26, v27, v28, v29, v30, v31, v32);
-}
-
-template 
-internal::ValueArray33 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6,
-    T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
-    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
-    T32 v32, T33 v33) {
-  return internal::ValueArray33(v1, v2, v3, v4, v5, v6, v7, v8,
-      v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
-      v24, v25, v26, v27, v28, v29, v30, v31, v32, v33);
-}
-
-template 
-internal::ValueArray34 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5,
-    T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14,
-    T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22,
-    T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30,
-    T31 v31, T32 v32, T33 v33, T34 v34) {
-  return internal::ValueArray34(v1, v2, v3, v4, v5, v6, v7,
-      v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22,
-      v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34);
-}
-
-template 
-internal::ValueArray35 Values(T1 v1, T2 v2, T3 v3, T4 v4,
-    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
-    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21,
-    T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29,
-    T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35) {
-  return internal::ValueArray35(v1, v2, v3, v4, v5, v6,
-      v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21,
-      v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35);
-}
-
-template 
-internal::ValueArray36 Values(T1 v1, T2 v2, T3 v3, T4 v4,
-    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
-    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21,
-    T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29,
-    T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36) {
-  return internal::ValueArray36(v1, v2, v3, v4,
-      v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
-      v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33,
-      v34, v35, v36);
-}
-
-template 
-internal::ValueArray37 Values(T1 v1, T2 v2, T3 v3,
-    T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
-    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
-    T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28,
-    T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36,
-    T37 v37) {
-  return internal::ValueArray37(v1, v2, v3,
-      v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
-      v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33,
-      v34, v35, v36, v37);
-}
-
-template 
-internal::ValueArray38 Values(T1 v1, T2 v2,
-    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
-    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
-    T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28,
-    T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36,
-    T37 v37, T38 v38) {
-  return internal::ValueArray38(v1, v2,
-      v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18,
-      v19, v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32,
-      v33, v34, v35, v36, v37, v38);
-}
-
-template 
-internal::ValueArray39 Values(T1 v1, T2 v2,
-    T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12,
-    T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20,
-    T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28,
-    T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36,
-    T37 v37, T38 v38, T39 v39) {
-  return internal::ValueArray39(v1,
-      v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17,
-      v18, v19, v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31,
-      v32, v33, v34, v35, v36, v37, v38, v39);
-}
-
-template 
-internal::ValueArray40 Values(T1 v1,
-    T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11,
-    T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19,
-    T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27,
-    T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35,
-    T36 v36, T37 v37, T38 v38, T39 v39, T40 v40) {
-  return internal::ValueArray40(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15,
-      v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27, v28, v29,
-      v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40);
-}
-
-template 
-internal::ValueArray41 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41) {
-  return internal::ValueArray41(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13, v14,
-      v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27, v28,
-      v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40, v41);
-}
-
-template 
-internal::ValueArray42 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-    T42 v42) {
-  return internal::ValueArray42(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12, v13,
-      v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26, v27,
-      v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40, v41,
-      v42);
-}
-
-template 
-internal::ValueArray43 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-    T42 v42, T43 v43) {
-  return internal::ValueArray43(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11, v12,
-      v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25, v26,
-      v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39, v40,
-      v41, v42, v43);
-}
-
-template 
-internal::ValueArray44 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8, T9 v9,
-    T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16, T17 v17,
-    T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24, T25 v25,
-    T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32, T33 v33,
-    T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40, T41 v41,
-    T42 v42, T43 v43, T44 v44) {
-  return internal::ValueArray44(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10, v11,
-      v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24, v25,
-      v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38, v39,
-      v40, v41, v42, v43, v44);
-}
-
-template 
-internal::ValueArray45 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7, T8 v8,
-    T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15, T16 v16,
-    T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23, T24 v24,
-    T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31, T32 v32,
-    T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39, T40 v40,
-    T41 v41, T42 v42, T43 v43, T44 v44, T45 v45) {
-  return internal::ValueArray45(v1, v2, v3, v4, v5, v6, v7, v8, v9, v10,
-      v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23, v24,
-      v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37, v38,
-      v39, v40, v41, v42, v43, v44, v45);
-}
-
-template 
-internal::ValueArray46 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
-    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
-    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
-    T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39,
-    T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46) {
-  return internal::ValueArray46(v1, v2, v3, v4, v5, v6, v7, v8, v9,
-      v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
-      v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37,
-      v38, v39, v40, v41, v42, v43, v44, v45, v46);
-}
-
-template 
-internal::ValueArray47 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6, T7 v7,
-    T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
-    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
-    T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39,
-    T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47) {
-  return internal::ValueArray47(v1, v2, v3, v4, v5, v6, v7, v8,
-      v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22, v23,
-      v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36, v37,
-      v38, v39, v40, v41, v42, v43, v44, v45, v46, v47);
-}
-
-template 
-internal::ValueArray48 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5, T6 v6,
-    T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14, T15 v15,
-    T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22, T23 v23,
-    T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30, T31 v31,
-    T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38, T39 v39,
-    T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46, T47 v47,
-    T48 v48) {
-  return internal::ValueArray48(v1, v2, v3, v4, v5, v6, v7,
-      v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21, v22,
-      v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35, v36,
-      v37, v38, v39, v40, v41, v42, v43, v44, v45, v46, v47, v48);
-}
-
-template 
-internal::ValueArray49 Values(T1 v1, T2 v2, T3 v3, T4 v4, T5 v5,
-    T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13, T14 v14,
-    T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21, T22 v22,
-    T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29, T30 v30,
-    T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37, T38 v38,
-    T39 v39, T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45, T46 v46,
-    T47 v47, T48 v48, T49 v49) {
-  return internal::ValueArray49(v1, v2, v3, v4, v5, v6,
-      v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19, v20, v21,
-      v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33, v34, v35,
-      v36, v37, v38, v39, v40, v41, v42, v43, v44, v45, v46, v47, v48, v49);
-}
-
-template 
-internal::ValueArray50 Values(T1 v1, T2 v2, T3 v3, T4 v4,
-    T5 v5, T6 v6, T7 v7, T8 v8, T9 v9, T10 v10, T11 v11, T12 v12, T13 v13,
-    T14 v14, T15 v15, T16 v16, T17 v17, T18 v18, T19 v19, T20 v20, T21 v21,
-    T22 v22, T23 v23, T24 v24, T25 v25, T26 v26, T27 v27, T28 v28, T29 v29,
-    T30 v30, T31 v31, T32 v32, T33 v33, T34 v34, T35 v35, T36 v36, T37 v37,
-    T38 v38, T39 v39, T40 v40, T41 v41, T42 v42, T43 v43, T44 v44, T45 v45,
-    T46 v46, T47 v47, T48 v48, T49 v49, T50 v50) {
-  return internal::ValueArray50(v1, v2, v3, v4,
-      v5, v6, v7, v8, v9, v10, v11, v12, v13, v14, v15, v16, v17, v18, v19,
-      v20, v21, v22, v23, v24, v25, v26, v27, v28, v29, v30, v31, v32, v33,
-      v34, v35, v36, v37, v38, v39, v40, v41, v42, v43, v44, v45, v46, v47,
-      v48, v49, v50);
-}
-
-// Bool() allows generating tests with parameters in a set of (false, true).
-//
-// Synopsis:
-// Bool()
-//   - returns a generator producing sequences with elements {false, true}.
-//
-// It is useful when testing code that depends on Boolean flags. Combinations
-// of multiple flags can be tested when several Bool()'s are combined using
-// Combine() function.
-//
-// In the following example all tests in the test case FlagDependentTest
-// will be instantiated twice with parameters false and true.
-//
-// class FlagDependentTest : public testing::TestWithParam {
-//   virtual void SetUp() {
-//     external_flag = GetParam();
-//   }
-// }
-// INSTANTIATE_TEST_CASE_P(BoolSequence, FlagDependentTest, Bool());
-//
-inline internal::ParamGenerator Bool() {
-  return Values(false, true);
-}
-
-# if GTEST_HAS_COMBINE
-// Combine() allows the user to combine two or more sequences to produce
-// values of a Cartesian product of those sequences' elements.
-//
-// Synopsis:
-// Combine(gen1, gen2, ..., genN)
-//   - returns a generator producing sequences with elements coming from
-//     the Cartesian product of elements from the sequences generated by
-//     gen1, gen2, ..., genN. The sequence elements will have a type of
-//     tuple where T1, T2, ..., TN are the types
-//     of elements from sequences produces by gen1, gen2, ..., genN.
-//
-// Combine can have up to 10 arguments. This number is currently limited
-// by the maximum number of elements in the tuple implementation used by Google
-// Test.
-//
-// Example:
-//
-// This will instantiate tests in test case AnimalTest each one with
-// the parameter values tuple("cat", BLACK), tuple("cat", WHITE),
-// tuple("dog", BLACK), and tuple("dog", WHITE):
-//
-// enum Color { BLACK, GRAY, WHITE };
-// class AnimalTest
-//     : public testing::TestWithParam > {...};
-//
-// TEST_P(AnimalTest, AnimalLooksNice) {...}
-//
-// INSTANTIATE_TEST_CASE_P(AnimalVariations, AnimalTest,
-//                         Combine(Values("cat", "dog"),
-//                                 Values(BLACK, WHITE)));
-//
-// This will instantiate tests in FlagDependentTest with all variations of two
-// Boolean flags:
-//
-// class FlagDependentTest
-//     : public testing::TestWithParam > {
-//   virtual void SetUp() {
-//     // Assigns external_flag_1 and external_flag_2 values from the tuple.
-//     tie(external_flag_1, external_flag_2) = GetParam();
-//   }
-// };
-//
-// TEST_P(FlagDependentTest, TestFeature1) {
-//   // Test your code using external_flag_1 and external_flag_2 here.
-// }
-// INSTANTIATE_TEST_CASE_P(TwoBoolSequence, FlagDependentTest,
-//                         Combine(Bool(), Bool()));
-//
-template 
-internal::CartesianProductHolder2 Combine(
-    const Generator1& g1, const Generator2& g2) {
-  return internal::CartesianProductHolder2(
-      g1, g2);
-}
-
-template 
-internal::CartesianProductHolder3 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3) {
-  return internal::CartesianProductHolder3(
-      g1, g2, g3);
-}
-
-template 
-internal::CartesianProductHolder4 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3,
-        const Generator4& g4) {
-  return internal::CartesianProductHolder4(
-      g1, g2, g3, g4);
-}
-
-template 
-internal::CartesianProductHolder5 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3,
-        const Generator4& g4, const Generator5& g5) {
-  return internal::CartesianProductHolder5(
-      g1, g2, g3, g4, g5);
-}
-
-template 
-internal::CartesianProductHolder6 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3,
-        const Generator4& g4, const Generator5& g5, const Generator6& g6) {
-  return internal::CartesianProductHolder6(
-      g1, g2, g3, g4, g5, g6);
-}
-
-template 
-internal::CartesianProductHolder7 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3,
-        const Generator4& g4, const Generator5& g5, const Generator6& g6,
-        const Generator7& g7) {
-  return internal::CartesianProductHolder7(
-      g1, g2, g3, g4, g5, g6, g7);
-}
-
-template 
-internal::CartesianProductHolder8 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3,
-        const Generator4& g4, const Generator5& g5, const Generator6& g6,
-        const Generator7& g7, const Generator8& g8) {
-  return internal::CartesianProductHolder8(
-      g1, g2, g3, g4, g5, g6, g7, g8);
-}
-
-template 
-internal::CartesianProductHolder9 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3,
-        const Generator4& g4, const Generator5& g5, const Generator6& g6,
-        const Generator7& g7, const Generator8& g8, const Generator9& g9) {
-  return internal::CartesianProductHolder9(
-      g1, g2, g3, g4, g5, g6, g7, g8, g9);
-}
-
-template 
-internal::CartesianProductHolder10 Combine(
-    const Generator1& g1, const Generator2& g2, const Generator3& g3,
-        const Generator4& g4, const Generator5& g5, const Generator6& g6,
-        const Generator7& g7, const Generator8& g8, const Generator9& g9,
-        const Generator10& g10) {
-  return internal::CartesianProductHolder10(
-      g1, g2, g3, g4, g5, g6, g7, g8, g9, g10);
-}
-# endif  // GTEST_HAS_COMBINE
-
-
-
-# define TEST_P(test_case_name, test_name) \
-  class GTEST_TEST_CLASS_NAME_(test_case_name, test_name) \
-      : public test_case_name { \
-   public: \
-    GTEST_TEST_CLASS_NAME_(test_case_name, test_name)() {} \
-    virtual void TestBody(); \
-   private: \
-    static int AddToRegistry() { \
-      ::testing::UnitTest::GetInstance()->parameterized_test_registry(). \
-          GetTestCasePatternHolder(\
-              #test_case_name, __FILE__, __LINE__)->AddTestPattern(\
-                  #test_case_name, \
-                  #test_name, \
-                  new ::testing::internal::TestMetaFactory< \
-                      GTEST_TEST_CLASS_NAME_(test_case_name, test_name)>()); \
-      return 0; \
-    } \
-    static int gtest_registering_dummy_; \
-    GTEST_DISALLOW_COPY_AND_ASSIGN_(\
-        GTEST_TEST_CLASS_NAME_(test_case_name, test_name)); \
-  }; \
-  int GTEST_TEST_CLASS_NAME_(test_case_name, \
-                             test_name)::gtest_registering_dummy_ = \
-      GTEST_TEST_CLASS_NAME_(test_case_name, test_name)::AddToRegistry(); \
-  void GTEST_TEST_CLASS_NAME_(test_case_name, test_name)::TestBody()
-
-# define INSTANTIATE_TEST_CASE_P(prefix, test_case_name, generator) \
-  ::testing::internal::ParamGenerator \
-      gtest_##prefix##test_case_name##_EvalGenerator_() { return generator; } \
-  int gtest_##prefix##test_case_name##_dummy_ = \
-      ::testing::UnitTest::GetInstance()->parameterized_test_registry(). \
-          GetTestCasePatternHolder(\
-              #test_case_name, __FILE__, __LINE__)->AddTestCaseInstantiation(\
-                  #prefix, \
-                  >est_##prefix##test_case_name##_EvalGenerator_, \
-                  __FILE__, __LINE__)
-
-}  // namespace testing
-
-#endif  // GTEST_HAS_PARAM_TEST
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_PARAM_TEST_H_
-// Copyright 2006, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-//
-// Google C++ Testing Framework definitions useful in production code.
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_PROD_H_
-#define GTEST_INCLUDE_GTEST_GTEST_PROD_H_
-
-// When you need to test the private or protected members of a class,
-// use the FRIEND_TEST macro to declare your tests as friends of the
-// class.  For example:
-//
-// class MyClass {
-//  private:
-//   void MyMethod();
-//   FRIEND_TEST(MyClassTest, MyMethod);
-// };
-//
-// class MyClassTest : public testing::Test {
-//   // ...
-// };
-//
-// TEST_F(MyClassTest, MyMethod) {
-//   // Can call MyClass::MyMethod() here.
-// }
-
-#define FRIEND_TEST(test_case_name, test_name)\
-friend class test_case_name##_##test_name##_Test
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_PROD_H_
-// Copyright 2008, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: mheule@google.com (Markus Heule)
-//
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_TEST_PART_H_
-#define GTEST_INCLUDE_GTEST_GTEST_TEST_PART_H_
-
-#include 
-#include 
-
-namespace testing {
-
-// A copyable object representing the result of a test part (i.e. an
-// assertion or an explicit FAIL(), ADD_FAILURE(), or SUCCESS()).
-//
-// Don't inherit from TestPartResult as its destructor is not virtual.
-class GTEST_API_ TestPartResult {
- public:
-  // The possible outcomes of a test part (i.e. an assertion or an
-  // explicit SUCCEED(), FAIL(), or ADD_FAILURE()).
-  enum Type {
-    kSuccess,          // Succeeded.
-    kNonFatalFailure,  // Failed but the test can continue.
-    kFatalFailure      // Failed and the test should be terminated.
-  };
-
-  // C'tor.  TestPartResult does NOT have a default constructor.
-  // Always use this constructor (with parameters) to create a
-  // TestPartResult object.
-  TestPartResult(Type a_type,
-                 const char* a_file_name,
-                 int a_line_number,
-                 const char* a_message)
-      : type_(a_type),
-        file_name_(a_file_name == NULL ? "" : a_file_name),
-        line_number_(a_line_number),
-        summary_(ExtractSummary(a_message)),
-        message_(a_message) {
-  }
-
-  // Gets the outcome of the test part.
-  Type type() const { return type_; }
-
-  // Gets the name of the source file where the test part took place, or
-  // NULL if it's unknown.
-  const char* file_name() const {
-    return file_name_.empty() ? NULL : file_name_.c_str();
-  }
-
-  // Gets the line in the source file where the test part took place,
-  // or -1 if it's unknown.
-  int line_number() const { return line_number_; }
-
-  // Gets the summary of the failure message.
-  const char* summary() const { return summary_.c_str(); }
-
-  // Gets the message associated with the test part.
-  const char* message() const { return message_.c_str(); }
-
-  // Returns true iff the test part passed.
-  bool passed() const { return type_ == kSuccess; }
-
-  // Returns true iff the test part failed.
-  bool failed() const { return type_ != kSuccess; }
-
-  // Returns true iff the test part non-fatally failed.
-  bool nonfatally_failed() const { return type_ == kNonFatalFailure; }
-
-  // Returns true iff the test part fatally failed.
-  bool fatally_failed() const { return type_ == kFatalFailure; }
-
- private:
-  Type type_;
-
-  // Gets the summary of the failure message by omitting the stack
-  // trace in it.
-  static std::string ExtractSummary(const char* message);
-
-  // The name of the source file where the test part took place, or
-  // "" if the source file is unknown.
-  std::string file_name_;
-  // The line in the source file where the test part took place, or -1
-  // if the line number is unknown.
-  int line_number_;
-  std::string summary_;  // The test failure summary.
-  std::string message_;  // The test failure message.
-};
-
-// Prints a TestPartResult object.
-std::ostream& operator<<(std::ostream& os, const TestPartResult& result);
-
-// An array of TestPartResult objects.
-//
-// Don't inherit from TestPartResultArray as its destructor is not
-// virtual.
-class GTEST_API_ TestPartResultArray {
- public:
-  TestPartResultArray() {}
-
-  // Appends the given TestPartResult to the array.
-  void Append(const TestPartResult& result);
-
-  // Returns the TestPartResult at the given index (0-based).
-  const TestPartResult& GetTestPartResult(int index) const;
-
-  // Returns the number of TestPartResult objects in the array.
-  int size() const;
-
- private:
-  std::vector array_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestPartResultArray);
-};
-
-// This interface knows how to report a test part result.
-class TestPartResultReporterInterface {
- public:
-  virtual ~TestPartResultReporterInterface() {}
-
-  virtual void ReportTestPartResult(const TestPartResult& result) = 0;
-};
-
-namespace internal {
-
-// This helper class is used by {ASSERT|EXPECT}_NO_FATAL_FAILURE to check if a
-// statement generates new fatal failures. To do so it registers itself as the
-// current test part result reporter. Besides checking if fatal failures were
-// reported, it only delegates the reporting to the former result reporter.
-// The original result reporter is restored in the destructor.
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-class GTEST_API_ HasNewFatalFailureHelper
-    : public TestPartResultReporterInterface {
- public:
-  HasNewFatalFailureHelper();
-  virtual ~HasNewFatalFailureHelper();
-  virtual void ReportTestPartResult(const TestPartResult& result);
-  bool has_new_fatal_failure() const { return has_new_fatal_failure_; }
- private:
-  bool has_new_fatal_failure_;
-  TestPartResultReporterInterface* original_reporter_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(HasNewFatalFailureHelper);
-};
-
-}  // namespace internal
-
-}  // namespace testing
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_TEST_PART_H_
-// Copyright 2008 Google Inc.
-// All Rights Reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-//
-// Author: wan@google.com (Zhanyong Wan)
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_TYPED_TEST_H_
-#define GTEST_INCLUDE_GTEST_GTEST_TYPED_TEST_H_
-
-// This header implements typed tests and type-parameterized tests.
-
-// Typed (aka type-driven) tests repeat the same test for types in a
-// list.  You must know which types you want to test with when writing
-// typed tests. Here's how you do it:
-
-#if 0
-
-// First, define a fixture class template.  It should be parameterized
-// by a type.  Remember to derive it from testing::Test.
-template 
-class FooTest : public testing::Test {
- public:
-  ...
-  typedef std::list List;
-  static T shared_;
-  T value_;
-};
-
-// Next, associate a list of types with the test case, which will be
-// repeated for each type in the list.  The typedef is necessary for
-// the macro to parse correctly.
-typedef testing::Types MyTypes;
-TYPED_TEST_CASE(FooTest, MyTypes);
-
-// If the type list contains only one type, you can write that type
-// directly without Types<...>:
-//   TYPED_TEST_CASE(FooTest, int);
-
-// Then, use TYPED_TEST() instead of TEST_F() to define as many typed
-// tests for this test case as you want.
-TYPED_TEST(FooTest, DoesBlah) {
-  // Inside a test, refer to TypeParam to get the type parameter.
-  // Since we are inside a derived class template, C++ requires use to
-  // visit the members of FooTest via 'this'.
-  TypeParam n = this->value_;
-
-  // To visit static members of the fixture, add the TestFixture::
-  // prefix.
-  n += TestFixture::shared_;
-
-  // To refer to typedefs in the fixture, add the "typename
-  // TestFixture::" prefix.
-  typename TestFixture::List values;
-  values.push_back(n);
-  ...
-}
-
-TYPED_TEST(FooTest, HasPropertyA) { ... }
-
-#endif  // 0
-
-// Type-parameterized tests are abstract test patterns parameterized
-// by a type.  Compared with typed tests, type-parameterized tests
-// allow you to define the test pattern without knowing what the type
-// parameters are.  The defined pattern can be instantiated with
-// different types any number of times, in any number of translation
-// units.
-//
-// If you are designing an interface or concept, you can define a
-// suite of type-parameterized tests to verify properties that any
-// valid implementation of the interface/concept should have.  Then,
-// each implementation can easily instantiate the test suite to verify
-// that it conforms to the requirements, without having to write
-// similar tests repeatedly.  Here's an example:
-
-#if 0
-
-// First, define a fixture class template.  It should be parameterized
-// by a type.  Remember to derive it from testing::Test.
-template 
-class FooTest : public testing::Test {
-  ...
-};
-
-// Next, declare that you will define a type-parameterized test case
-// (the _P suffix is for "parameterized" or "pattern", whichever you
-// prefer):
-TYPED_TEST_CASE_P(FooTest);
-
-// Then, use TYPED_TEST_P() to define as many type-parameterized tests
-// for this type-parameterized test case as you want.
-TYPED_TEST_P(FooTest, DoesBlah) {
-  // Inside a test, refer to TypeParam to get the type parameter.
-  TypeParam n = 0;
-  ...
-}
-
-TYPED_TEST_P(FooTest, HasPropertyA) { ... }
-
-// Now the tricky part: you need to register all test patterns before
-// you can instantiate them.  The first argument of the macro is the
-// test case name; the rest are the names of the tests in this test
-// case.
-REGISTER_TYPED_TEST_CASE_P(FooTest,
-                           DoesBlah, HasPropertyA);
-
-// Finally, you are free to instantiate the pattern with the types you
-// want.  If you put the above code in a header file, you can #include
-// it in multiple C++ source files and instantiate it multiple times.
-//
-// To distinguish different instances of the pattern, the first
-// argument to the INSTANTIATE_* macro is a prefix that will be added
-// to the actual test case name.  Remember to pick unique prefixes for
-// different instances.
-typedef testing::Types MyTypes;
-INSTANTIATE_TYPED_TEST_CASE_P(My, FooTest, MyTypes);
-
-// If the type list contains only one type, you can write that type
-// directly without Types<...>:
-//   INSTANTIATE_TYPED_TEST_CASE_P(My, FooTest, int);
-
-#endif  // 0
-
-
-// Implements typed tests.
-
-#if GTEST_HAS_TYPED_TEST
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Expands to the name of the typedef for the type parameters of the
-// given test case.
-# define GTEST_TYPE_PARAMS_(TestCaseName) gtest_type_params_##TestCaseName##_
-
-// The 'Types' template argument below must have spaces around it
-// since some compilers may choke on '>>' when passing a template
-// instance (e.g. Types)
-# define TYPED_TEST_CASE(CaseName, Types) \
-  typedef ::testing::internal::TypeList< Types >::type \
-      GTEST_TYPE_PARAMS_(CaseName)
-
-# define TYPED_TEST(CaseName, TestName) \
-  template  \
-  class GTEST_TEST_CLASS_NAME_(CaseName, TestName) \
-      : public CaseName { \
-   private: \
-    typedef CaseName TestFixture; \
-    typedef gtest_TypeParam_ TypeParam; \
-    virtual void TestBody(); \
-  }; \
-  bool gtest_##CaseName##_##TestName##_registered_ GTEST_ATTRIBUTE_UNUSED_ = \
-      ::testing::internal::TypeParameterizedTest< \
-          CaseName, \
-          ::testing::internal::TemplateSel< \
-              GTEST_TEST_CLASS_NAME_(CaseName, TestName)>, \
-          GTEST_TYPE_PARAMS_(CaseName)>::Register(\
-              "", #CaseName, #TestName, 0); \
-  template  \
-  void GTEST_TEST_CLASS_NAME_(CaseName, TestName)::TestBody()
-
-#endif  // GTEST_HAS_TYPED_TEST
-
-// Implements type-parameterized tests.
-
-#if GTEST_HAS_TYPED_TEST_P
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Expands to the namespace name that the type-parameterized tests for
-// the given type-parameterized test case are defined in.  The exact
-// name of the namespace is subject to change without notice.
-# define GTEST_CASE_NAMESPACE_(TestCaseName) \
-  gtest_case_##TestCaseName##_
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-//
-// Expands to the name of the variable used to remember the names of
-// the defined tests in the given test case.
-# define GTEST_TYPED_TEST_CASE_P_STATE_(TestCaseName) \
-  gtest_typed_test_case_p_state_##TestCaseName##_
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE DIRECTLY.
-//
-// Expands to the name of the variable used to remember the names of
-// the registered tests in the given test case.
-# define GTEST_REGISTERED_TEST_NAMES_(TestCaseName) \
-  gtest_registered_test_names_##TestCaseName##_
-
-// The variables defined in the type-parameterized test macros are
-// static as typically these macros are used in a .h file that can be
-// #included in multiple translation units linked together.
-# define TYPED_TEST_CASE_P(CaseName) \
-  static ::testing::internal::TypedTestCasePState \
-      GTEST_TYPED_TEST_CASE_P_STATE_(CaseName)
-
-# define TYPED_TEST_P(CaseName, TestName) \
-  namespace GTEST_CASE_NAMESPACE_(CaseName) { \
-  template  \
-  class TestName : public CaseName { \
-   private: \
-    typedef CaseName TestFixture; \
-    typedef gtest_TypeParam_ TypeParam; \
-    virtual void TestBody(); \
-  }; \
-  static bool gtest_##TestName##_defined_ GTEST_ATTRIBUTE_UNUSED_ = \
-      GTEST_TYPED_TEST_CASE_P_STATE_(CaseName).AddTestName(\
-          __FILE__, __LINE__, #CaseName, #TestName); \
-  } \
-  template  \
-  void GTEST_CASE_NAMESPACE_(CaseName)::TestName::TestBody()
-
-# define REGISTER_TYPED_TEST_CASE_P(CaseName, ...) \
-  namespace GTEST_CASE_NAMESPACE_(CaseName) { \
-  typedef ::testing::internal::Templates<__VA_ARGS__>::type gtest_AllTests_; \
-  } \
-  static const char* const GTEST_REGISTERED_TEST_NAMES_(CaseName) = \
-      GTEST_TYPED_TEST_CASE_P_STATE_(CaseName).VerifyRegisteredTestNames(\
-          __FILE__, __LINE__, #__VA_ARGS__)
-
-// The 'Types' template argument below must have spaces around it
-// since some compilers may choke on '>>' when passing a template
-// instance (e.g. Types)
-# define INSTANTIATE_TYPED_TEST_CASE_P(Prefix, CaseName, Types) \
-  bool gtest_##Prefix##_##CaseName GTEST_ATTRIBUTE_UNUSED_ = \
-      ::testing::internal::TypeParameterizedTestCase::type>::Register(\
-              #Prefix, #CaseName, GTEST_REGISTERED_TEST_NAMES_(CaseName))
-
-#endif  // GTEST_HAS_TYPED_TEST_P
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_TYPED_TEST_H_
-
-// Depending on the platform, different string classes are available.
-// On Linux, in addition to ::std::string, Google also makes use of
-// class ::string, which has the same interface as ::std::string, but
-// has a different implementation.
-//
-// The user can define GTEST_HAS_GLOBAL_STRING to 1 to indicate that
-// ::string is available AND is a distinct type to ::std::string, or
-// define it to 0 to indicate otherwise.
-//
-// If the user's ::std::string and ::string are the same class due to
-// aliasing, he should define GTEST_HAS_GLOBAL_STRING to 0.
-//
-// If the user doesn't define GTEST_HAS_GLOBAL_STRING, it is defined
-// heuristically.
-
-namespace testing {
-
-// Declares the flags.
-
-// This flag temporary enables the disabled tests.
-GTEST_DECLARE_bool_(also_run_disabled_tests);
-
-// This flag brings the debugger on an assertion failure.
-GTEST_DECLARE_bool_(break_on_failure);
-
-// This flag controls whether Google Test catches all test-thrown exceptions
-// and logs them as failures.
-GTEST_DECLARE_bool_(catch_exceptions);
-
-// This flag enables using colors in terminal output. Available values are
-// "yes" to enable colors, "no" (disable colors), or "auto" (the default)
-// to let Google Test decide.
-GTEST_DECLARE_string_(color);
-
-// This flag sets up the filter to select by name using a glob pattern
-// the tests to run. If the filter is not given all tests are executed.
-GTEST_DECLARE_string_(filter);
-
-// This flag causes the Google Test to list tests. None of the tests listed
-// are actually run if the flag is provided.
-GTEST_DECLARE_bool_(list_tests);
-
-// This flag controls whether Google Test emits a detailed XML report to a file
-// in addition to its normal textual output.
-GTEST_DECLARE_string_(output);
-
-// This flags control whether Google Test prints the elapsed time for each
-// test.
-GTEST_DECLARE_bool_(print_time);
-
-// This flag specifies the random number seed.
-GTEST_DECLARE_int32_(random_seed);
-
-// This flag sets how many times the tests are repeated. The default value
-// is 1. If the value is -1 the tests are repeating forever.
-GTEST_DECLARE_int32_(repeat);
-
-// This flag controls whether Google Test includes Google Test internal
-// stack frames in failure stack traces.
-GTEST_DECLARE_bool_(show_internal_stack_frames);
-
-// When this flag is specified, tests' order is randomized on every iteration.
-GTEST_DECLARE_bool_(shuffle);
-
-// This flag specifies the maximum number of stack frames to be
-// printed in a failure message.
-GTEST_DECLARE_int32_(stack_trace_depth);
-
-// When this flag is specified, a failed assertion will throw an
-// exception if exceptions are enabled, or exit the program with a
-// non-zero code otherwise.
-GTEST_DECLARE_bool_(throw_on_failure);
-
-// When this flag is set with a "host:port" string, on supported
-// platforms test results are streamed to the specified port on
-// the specified host machine.
-GTEST_DECLARE_string_(stream_result_to);
-
-// The upper limit for valid stack trace depths.
-const int kMaxStackTraceDepth = 100;
-
-namespace internal {
-
-class AssertHelper;
-class DefaultGlobalTestPartResultReporter;
-class ExecDeathTest;
-class NoExecDeathTest;
-class FinalSuccessChecker;
-class GTestFlagSaver;
-class StreamingListenerTest;
-class TestResultAccessor;
-class TestEventListenersAccessor;
-class TestEventRepeater;
-class UnitTestRecordPropertyTestHelper;
-class WindowsDeathTest;
-class UnitTestImpl* GetUnitTestImpl();
-void ReportFailureInUnknownLocation(TestPartResult::Type result_type,
-                                    const std::string& message);
-
-}  // namespace internal
-
-// The friend relationship of some of these classes is cyclic.
-// If we don't forward declare them the compiler might confuse the classes
-// in friendship clauses with same named classes on the scope.
-class Test;
-class TestCase;
-class TestInfo;
-class UnitTest;
-
-// A class for indicating whether an assertion was successful.  When
-// the assertion wasn't successful, the AssertionResult object
-// remembers a non-empty message that describes how it failed.
-//
-// To create an instance of this class, use one of the factory functions
-// (AssertionSuccess() and AssertionFailure()).
-//
-// This class is useful for two purposes:
-//   1. Defining predicate functions to be used with Boolean test assertions
-//      EXPECT_TRUE/EXPECT_FALSE and their ASSERT_ counterparts
-//   2. Defining predicate-format functions to be
-//      used with predicate assertions (ASSERT_PRED_FORMAT*, etc).
-//
-// For example, if you define IsEven predicate:
-//
-//   testing::AssertionResult IsEven(int n) {
-//     if ((n % 2) == 0)
-//       return testing::AssertionSuccess();
-//     else
-//       return testing::AssertionFailure() << n << " is odd";
-//   }
-//
-// Then the failed expectation EXPECT_TRUE(IsEven(Fib(5)))
-// will print the message
-//
-//   Value of: IsEven(Fib(5))
-//     Actual: false (5 is odd)
-//   Expected: true
-//
-// instead of a more opaque
-//
-//   Value of: IsEven(Fib(5))
-//     Actual: false
-//   Expected: true
-//
-// in case IsEven is a simple Boolean predicate.
-//
-// If you expect your predicate to be reused and want to support informative
-// messages in EXPECT_FALSE and ASSERT_FALSE (negative assertions show up
-// about half as often as positive ones in our tests), supply messages for
-// both success and failure cases:
-//
-//   testing::AssertionResult IsEven(int n) {
-//     if ((n % 2) == 0)
-//       return testing::AssertionSuccess() << n << " is even";
-//     else
-//       return testing::AssertionFailure() << n << " is odd";
-//   }
-//
-// Then a statement EXPECT_FALSE(IsEven(Fib(6))) will print
-//
-//   Value of: IsEven(Fib(6))
-//     Actual: true (8 is even)
-//   Expected: false
-//
-// NB: Predicates that support negative Boolean assertions have reduced
-// performance in positive ones so be careful not to use them in tests
-// that have lots (tens of thousands) of positive Boolean assertions.
-//
-// To use this class with EXPECT_PRED_FORMAT assertions such as:
-//
-//   // Verifies that Foo() returns an even number.
-//   EXPECT_PRED_FORMAT1(IsEven, Foo());
-//
-// you need to define:
-//
-//   testing::AssertionResult IsEven(const char* expr, int n) {
-//     if ((n % 2) == 0)
-//       return testing::AssertionSuccess();
-//     else
-//       return testing::AssertionFailure()
-//         << "Expected: " << expr << " is even\n  Actual: it's " << n;
-//   }
-//
-// If Foo() returns 5, you will see the following message:
-//
-//   Expected: Foo() is even
-//     Actual: it's 5
-//
-class GTEST_API_ AssertionResult {
- public:
-  // Copy constructor.
-  // Used in EXPECT_TRUE/FALSE(assertion_result).
-  AssertionResult(const AssertionResult& other);
-  // Used in the EXPECT_TRUE/FALSE(bool_expression).
-  explicit AssertionResult(bool success) : success_(success) {}
-
-  // Returns true iff the assertion succeeded.
-  operator bool() const { return success_; }  // NOLINT
-
-  // Returns the assertion's negation. Used with EXPECT/ASSERT_FALSE.
-  AssertionResult operator!() const;
-
-  // Returns the text streamed into this AssertionResult. Test assertions
-  // use it when they fail (i.e., the predicate's outcome doesn't match the
-  // assertion's expectation). When nothing has been streamed into the
-  // object, returns an empty string.
-  const char* message() const {
-    return message_.get() != NULL ?  message_->c_str() : "";
-  }
-  // TODO(vladl@google.com): Remove this after making sure no clients use it.
-  // Deprecated; please use message() instead.
-  const char* failure_message() const { return message(); }
-
-  // Streams a custom failure message into this object.
-  template  AssertionResult& operator<<(const T& value) {
-    AppendMessage(Message() << value);
-    return *this;
-  }
-
-  // Allows streaming basic output manipulators such as endl or flush into
-  // this object.
-  AssertionResult& operator<<(
-      ::std::ostream& (*basic_manipulator)(::std::ostream& stream)) {
-    AppendMessage(Message() << basic_manipulator);
-    return *this;
-  }
-
- private:
-  // Appends the contents of message to message_.
-  void AppendMessage(const Message& a_message) {
-    if (message_.get() == NULL)
-      message_.reset(new ::std::string);
-    message_->append(a_message.GetString().c_str());
-  }
-
-  // Stores result of the assertion predicate.
-  bool success_;
-  // Stores the message describing the condition in case the expectation
-  // construct is not satisfied with the predicate's outcome.
-  // Referenced via a pointer to avoid taking too much stack frame space
-  // with test assertions.
-  internal::scoped_ptr< ::std::string> message_;
-
-  GTEST_DISALLOW_ASSIGN_(AssertionResult);
-};
-
-// Makes a successful assertion result.
-GTEST_API_ AssertionResult AssertionSuccess();
-
-// Makes a failed assertion result.
-GTEST_API_ AssertionResult AssertionFailure();
-
-// Makes a failed assertion result with the given failure message.
-// Deprecated; use AssertionFailure() << msg.
-GTEST_API_ AssertionResult AssertionFailure(const Message& msg);
-
-// The abstract class that all tests inherit from.
-//
-// In Google Test, a unit test program contains one or many TestCases, and
-// each TestCase contains one or many Tests.
-//
-// When you define a test using the TEST macro, you don't need to
-// explicitly derive from Test - the TEST macro automatically does
-// this for you.
-//
-// The only time you derive from Test is when defining a test fixture
-// to be used a TEST_F.  For example:
-//
-//   class FooTest : public testing::Test {
-//    protected:
-//     virtual void SetUp() { ... }
-//     virtual void TearDown() { ... }
-//     ...
-//   };
-//
-//   TEST_F(FooTest, Bar) { ... }
-//   TEST_F(FooTest, Baz) { ... }
-//
-// Test is not copyable.
-class GTEST_API_ Test {
- public:
-  friend class TestInfo;
-
-  // Defines types for pointers to functions that set up and tear down
-  // a test case.
-  typedef internal::SetUpTestCaseFunc SetUpTestCaseFunc;
-  typedef internal::TearDownTestCaseFunc TearDownTestCaseFunc;
-
-  // The d'tor is virtual as we intend to inherit from Test.
-  virtual ~Test();
-
-  // Sets up the stuff shared by all tests in this test case.
-  //
-  // Google Test will call Foo::SetUpTestCase() before running the first
-  // test in test case Foo.  Hence a sub-class can define its own
-  // SetUpTestCase() method to shadow the one defined in the super
-  // class.
-  static void SetUpTestCase() {}
-
-  // Tears down the stuff shared by all tests in this test case.
-  //
-  // Google Test will call Foo::TearDownTestCase() after running the last
-  // test in test case Foo.  Hence a sub-class can define its own
-  // TearDownTestCase() method to shadow the one defined in the super
-  // class.
-  static void TearDownTestCase() {}
-
-  // Returns true iff the current test has a fatal failure.
-  static bool HasFatalFailure();
-
-  // Returns true iff the current test has a non-fatal failure.
-  static bool HasNonfatalFailure();
-
-  // Returns true iff the current test has a (either fatal or
-  // non-fatal) failure.
-  static bool HasFailure() { return HasFatalFailure() || HasNonfatalFailure(); }
-
-  // Logs a property for the current test, test case, or for the entire
-  // invocation of the test program when used outside of the context of a
-  // test case.  Only the last value for a given key is remembered.  These
-  // are public static so they can be called from utility functions that are
-  // not members of the test fixture.  Calls to RecordProperty made during
-  // lifespan of the test (from the moment its constructor starts to the
-  // moment its destructor finishes) will be output in XML as attributes of
-  // the  element.  Properties recorded from fixture's
-  // SetUpTestCase or TearDownTestCase are logged as attributes of the
-  // corresponding  element.  Calls to RecordProperty made in the
-  // global context (before or after invocation of RUN_ALL_TESTS and from
-  // SetUp/TearDown method of Environment objects registered with Google
-  // Test) will be output as attributes of the  element.
-  static void RecordProperty(const std::string& key, const std::string& value);
-  static void RecordProperty(const std::string& key, int value);
-
- protected:
-  // Creates a Test object.
-  Test();
-
-  // Sets up the test fixture.
-  virtual void SetUp();
-
-  // Tears down the test fixture.
-  virtual void TearDown();
-
- private:
-  // Returns true iff the current test has the same fixture class as
-  // the first test in the current test case.
-  static bool HasSameFixtureClass();
-
-  // Runs the test after the test fixture has been set up.
-  //
-  // A sub-class must implement this to define the test logic.
-  //
-  // DO NOT OVERRIDE THIS FUNCTION DIRECTLY IN A USER PROGRAM.
-  // Instead, use the TEST or TEST_F macro.
-  virtual void TestBody() = 0;
-
-  // Sets up, executes, and tears down the test.
-  void Run();
-
-  // Deletes self.  We deliberately pick an unusual name for this
-  // internal method to avoid clashing with names used in user TESTs.
-  void DeleteSelf_() { delete this; }
-
-  // Uses a GTestFlagSaver to save and restore all Google Test flags.
-  const internal::GTestFlagSaver* const gtest_flag_saver_;
-
-  // Often a user mis-spells SetUp() as Setup() and spends a long time
-  // wondering why it is never called by Google Test.  The declaration of
-  // the following method is solely for catching such an error at
-  // compile time:
-  //
-  //   - The return type is deliberately chosen to be not void, so it
-  //   will be a conflict if a user declares void Setup() in his test
-  //   fixture.
-  //
-  //   - This method is private, so it will be another compiler error
-  //   if a user calls it from his test fixture.
-  //
-  // DO NOT OVERRIDE THIS FUNCTION.
-  //
-  // If you see an error about overriding the following function or
-  // about it being private, you have mis-spelled SetUp() as Setup().
-  struct Setup_should_be_spelled_SetUp {};
-  virtual Setup_should_be_spelled_SetUp* Setup() { return NULL; }
-
-  // We disallow copying Tests.
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(Test);
-};
-
-typedef internal::TimeInMillis TimeInMillis;
-
-// A copyable object representing a user specified test property which can be
-// output as a key/value string pair.
-//
-// Don't inherit from TestProperty as its destructor is not virtual.
-class TestProperty {
- public:
-  // C'tor.  TestProperty does NOT have a default constructor.
-  // Always use this constructor (with parameters) to create a
-  // TestProperty object.
-  TestProperty(const std::string& a_key, const std::string& a_value) :
-    key_(a_key), value_(a_value) {
-  }
-
-  // Gets the user supplied key.
-  const char* key() const {
-    return key_.c_str();
-  }
-
-  // Gets the user supplied value.
-  const char* value() const {
-    return value_.c_str();
-  }
-
-  // Sets a new value, overriding the one supplied in the constructor.
-  void SetValue(const std::string& new_value) {
-    value_ = new_value;
-  }
-
- private:
-  // The key supplied by the user.
-  std::string key_;
-  // The value supplied by the user.
-  std::string value_;
-};
-
-// The result of a single Test.  This includes a list of
-// TestPartResults, a list of TestProperties, a count of how many
-// death tests there are in the Test, and how much time it took to run
-// the Test.
-//
-// TestResult is not copyable.
-class GTEST_API_ TestResult {
- public:
-  // Creates an empty TestResult.
-  TestResult();
-
-  // D'tor.  Do not inherit from TestResult.
-  ~TestResult();
-
-  // Gets the number of all test parts.  This is the sum of the number
-  // of successful test parts and the number of failed test parts.
-  int total_part_count() const;
-
-  // Returns the number of the test properties.
-  int test_property_count() const;
-
-  // Returns true iff the test passed (i.e. no test part failed).
-  bool Passed() const { return !Failed(); }
-
-  // Returns true iff the test failed.
-  bool Failed() const;
-
-  // Returns true iff the test fatally failed.
-  bool HasFatalFailure() const;
-
-  // Returns true iff the test has a non-fatal failure.
-  bool HasNonfatalFailure() const;
-
-  // Returns the elapsed time, in milliseconds.
-  TimeInMillis elapsed_time() const { return elapsed_time_; }
-
-  // Returns the i-th test part result among all the results. i can range
-  // from 0 to test_property_count() - 1. If i is not in that range, aborts
-  // the program.
-  const TestPartResult& GetTestPartResult(int i) const;
-
-  // Returns the i-th test property. i can range from 0 to
-  // test_property_count() - 1. If i is not in that range, aborts the
-  // program.
-  const TestProperty& GetTestProperty(int i) const;
-
- private:
-  friend class TestInfo;
-  friend class TestCase;
-  friend class UnitTest;
-  friend class internal::DefaultGlobalTestPartResultReporter;
-  friend class internal::ExecDeathTest;
-  friend class internal::TestResultAccessor;
-  friend class internal::UnitTestImpl;
-  friend class internal::WindowsDeathTest;
-
-  // Gets the vector of TestPartResults.
-  const std::vector& test_part_results() const {
-    return test_part_results_;
-  }
-
-  // Gets the vector of TestProperties.
-  const std::vector& test_properties() const {
-    return test_properties_;
-  }
-
-  // Sets the elapsed time.
-  void set_elapsed_time(TimeInMillis elapsed) { elapsed_time_ = elapsed; }
-
-  // Adds a test property to the list. The property is validated and may add
-  // a non-fatal failure if invalid (e.g., if it conflicts with reserved
-  // key names). If a property is already recorded for the same key, the
-  // value will be updated, rather than storing multiple values for the same
-  // key.  xml_element specifies the element for which the property is being
-  // recorded and is used for validation.
-  void RecordProperty(const std::string& xml_element,
-                      const TestProperty& test_property);
-
-  // Adds a failure if the key is a reserved attribute of Google Test
-  // testcase tags.  Returns true if the property is valid.
-  // TODO(russr): Validate attribute names are legal and human readable.
-  static bool ValidateTestProperty(const std::string& xml_element,
-                                   const TestProperty& test_property);
-
-  // Adds a test part result to the list.
-  void AddTestPartResult(const TestPartResult& test_part_result);
-
-  // Returns the death test count.
-  int death_test_count() const { return death_test_count_; }
-
-  // Increments the death test count, returning the new count.
-  int increment_death_test_count() { return ++death_test_count_; }
-
-  // Clears the test part results.
-  void ClearTestPartResults();
-
-  // Clears the object.
-  void Clear();
-
-  // Protects mutable state of the property vector and of owned
-  // properties, whose values may be updated.
-  internal::Mutex test_properites_mutex_;
-
-  // The vector of TestPartResults
-  std::vector test_part_results_;
-  // The vector of TestProperties
-  std::vector test_properties_;
-  // Running count of death tests.
-  int death_test_count_;
-  // The elapsed time, in milliseconds.
-  TimeInMillis elapsed_time_;
-
-  // We disallow copying TestResult.
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestResult);
-};  // class TestResult
-
-// A TestInfo object stores the following information about a test:
-//
-//   Test case name
-//   Test name
-//   Whether the test should be run
-//   A function pointer that creates the test object when invoked
-//   Test result
-//
-// The constructor of TestInfo registers itself with the UnitTest
-// singleton such that the RUN_ALL_TESTS() macro knows which tests to
-// run.
-class GTEST_API_ TestInfo {
- public:
-  // Destructs a TestInfo object.  This function is not virtual, so
-  // don't inherit from TestInfo.
-  ~TestInfo();
-
-  // Returns the test case name.
-  const char* test_case_name() const { return test_case_name_.c_str(); }
-
-  // Returns the test name.
-  const char* name() const { return name_.c_str(); }
-
-  // Returns the name of the parameter type, or NULL if this is not a typed
-  // or a type-parameterized test.
-  const char* type_param() const {
-    if (type_param_.get() != NULL)
-      return type_param_->c_str();
-    return NULL;
-  }
-
-  // Returns the text representation of the value parameter, or NULL if this
-  // is not a value-parameterized test.
-  const char* value_param() const {
-    if (value_param_.get() != NULL)
-      return value_param_->c_str();
-    return NULL;
-  }
-
-  // Returns true if this test should run, that is if the test is not
-  // disabled (or it is disabled but the also_run_disabled_tests flag has
-  // been specified) and its full name matches the user-specified filter.
-  //
-  // Google Test allows the user to filter the tests by their full names.
-  // The full name of a test Bar in test case Foo is defined as
-  // "Foo.Bar".  Only the tests that match the filter will run.
-  //
-  // A filter is a colon-separated list of glob (not regex) patterns,
-  // optionally followed by a '-' and a colon-separated list of
-  // negative patterns (tests to exclude).  A test is run if it
-  // matches one of the positive patterns and does not match any of
-  // the negative patterns.
-  //
-  // For example, *A*:Foo.* is a filter that matches any string that
-  // contains the character 'A' or starts with "Foo.".
-  bool should_run() const { return should_run_; }
-
-  // Returns true iff this test will appear in the XML report.
-  bool is_reportable() const {
-    // For now, the XML report includes all tests matching the filter.
-    // In the future, we may trim tests that are excluded because of
-    // sharding.
-    return matches_filter_;
-  }
-
-  // Returns the result of the test.
-  const TestResult* result() const { return &result_; }
-
- private:
-#if GTEST_HAS_DEATH_TEST
-  friend class internal::DefaultDeathTestFactory;
-#endif  // GTEST_HAS_DEATH_TEST
-  friend class Test;
-  friend class TestCase;
-  friend class internal::UnitTestImpl;
-  friend class internal::StreamingListenerTest;
-  friend TestInfo* internal::MakeAndRegisterTestInfo(
-      const char* test_case_name,
-      const char* name,
-      const char* type_param,
-      const char* value_param,
-      internal::TypeId fixture_class_id,
-      Test::SetUpTestCaseFunc set_up_tc,
-      Test::TearDownTestCaseFunc tear_down_tc,
-      internal::TestFactoryBase* factory);
-
-  // Constructs a TestInfo object. The newly constructed instance assumes
-  // ownership of the factory object.
-  TestInfo(const std::string& test_case_name,
-           const std::string& name,
-           const char* a_type_param,   // NULL if not a type-parameterized test
-           const char* a_value_param,  // NULL if not a value-parameterized test
-           internal::TypeId fixture_class_id,
-           internal::TestFactoryBase* factory);
-
-  // Increments the number of death tests encountered in this test so
-  // far.
-  int increment_death_test_count() {
-    return result_.increment_death_test_count();
-  }
-
-  // Creates the test object, runs it, records its result, and then
-  // deletes it.
-  void Run();
-
-  static void ClearTestResult(TestInfo* test_info) {
-    test_info->result_.Clear();
-  }
-
-  // These fields are immutable properties of the test.
-  const std::string test_case_name_;     // Test case name
-  const std::string name_;               // Test name
-  // Name of the parameter type, or NULL if this is not a typed or a
-  // type-parameterized test.
-  const internal::scoped_ptr type_param_;
-  // Text representation of the value parameter, or NULL if this is not a
-  // value-parameterized test.
-  const internal::scoped_ptr value_param_;
-  const internal::TypeId fixture_class_id_;   // ID of the test fixture class
-  bool should_run_;                 // True iff this test should run
-  bool is_disabled_;                // True iff this test is disabled
-  bool matches_filter_;             // True if this test matches the
-                                    // user-specified filter.
-  internal::TestFactoryBase* const factory_;  // The factory that creates
-                                              // the test object
-
-  // This field is mutable and needs to be reset before running the
-  // test for the second time.
-  TestResult result_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestInfo);
-};
-
-// A test case, which consists of a vector of TestInfos.
-//
-// TestCase is not copyable.
-class GTEST_API_ TestCase {
- public:
-  // Creates a TestCase with the given name.
-  //
-  // TestCase does NOT have a default constructor.  Always use this
-  // constructor to create a TestCase object.
-  //
-  // Arguments:
-  //
-  //   name:         name of the test case
-  //   a_type_param: the name of the test's type parameter, or NULL if
-  //                 this is not a type-parameterized test.
-  //   set_up_tc:    pointer to the function that sets up the test case
-  //   tear_down_tc: pointer to the function that tears down the test case
-  TestCase(const char* name, const char* a_type_param,
-           Test::SetUpTestCaseFunc set_up_tc,
-           Test::TearDownTestCaseFunc tear_down_tc);
-
-  // Destructor of TestCase.
-  virtual ~TestCase();
-
-  // Gets the name of the TestCase.
-  const char* name() const { return name_.c_str(); }
-
-  // Returns the name of the parameter type, or NULL if this is not a
-  // type-parameterized test case.
-  const char* type_param() const {
-    if (type_param_.get() != NULL)
-      return type_param_->c_str();
-    return NULL;
-  }
-
-  // Returns true if any test in this test case should run.
-  bool should_run() const { return should_run_; }
-
-  // Gets the number of successful tests in this test case.
-  int successful_test_count() const;
-
-  // Gets the number of failed tests in this test case.
-  int failed_test_count() const;
-
-  // Gets the number of disabled tests that will be reported in the XML report.
-  int reportable_disabled_test_count() const;
-
-  // Gets the number of disabled tests in this test case.
-  int disabled_test_count() const;
-
-  // Gets the number of tests to be printed in the XML report.
-  int reportable_test_count() const;
-
-  // Get the number of tests in this test case that should run.
-  int test_to_run_count() const;
-
-  // Gets the number of all tests in this test case.
-  int total_test_count() const;
-
-  // Returns true iff the test case passed.
-  bool Passed() const { return !Failed(); }
-
-  // Returns true iff the test case failed.
-  bool Failed() const { return failed_test_count() > 0; }
-
-  // Returns the elapsed time, in milliseconds.
-  TimeInMillis elapsed_time() const { return elapsed_time_; }
-
-  // Returns the i-th test among all the tests. i can range from 0 to
-  // total_test_count() - 1. If i is not in that range, returns NULL.
-  const TestInfo* GetTestInfo(int i) const;
-
-  // Returns the TestResult that holds test properties recorded during
-  // execution of SetUpTestCase and TearDownTestCase.
-  const TestResult& ad_hoc_test_result() const { return ad_hoc_test_result_; }
-
- private:
-  friend class Test;
-  friend class internal::UnitTestImpl;
-
-  // Gets the (mutable) vector of TestInfos in this TestCase.
-  std::vector& test_info_list() { return test_info_list_; }
-
-  // Gets the (immutable) vector of TestInfos in this TestCase.
-  const std::vector& test_info_list() const {
-    return test_info_list_;
-  }
-
-  // Returns the i-th test among all the tests. i can range from 0 to
-  // total_test_count() - 1. If i is not in that range, returns NULL.
-  TestInfo* GetMutableTestInfo(int i);
-
-  // Sets the should_run member.
-  void set_should_run(bool should) { should_run_ = should; }
-
-  // Adds a TestInfo to this test case.  Will delete the TestInfo upon
-  // destruction of the TestCase object.
-  void AddTestInfo(TestInfo * test_info);
-
-  // Clears the results of all tests in this test case.
-  void ClearResult();
-
-  // Clears the results of all tests in the given test case.
-  static void ClearTestCaseResult(TestCase* test_case) {
-    test_case->ClearResult();
-  }
-
-  // Runs every test in this TestCase.
-  void Run();
-
-  // Runs SetUpTestCase() for this TestCase.  This wrapper is needed
-  // for catching exceptions thrown from SetUpTestCase().
-  void RunSetUpTestCase() { (*set_up_tc_)(); }
-
-  // Runs TearDownTestCase() for this TestCase.  This wrapper is
-  // needed for catching exceptions thrown from TearDownTestCase().
-  void RunTearDownTestCase() { (*tear_down_tc_)(); }
-
-  // Returns true iff test passed.
-  static bool TestPassed(const TestInfo* test_info) {
-    return test_info->should_run() && test_info->result()->Passed();
-  }
-
-  // Returns true iff test failed.
-  static bool TestFailed(const TestInfo* test_info) {
-    return test_info->should_run() && test_info->result()->Failed();
-  }
-
-  // Returns true iff the test is disabled and will be reported in the XML
-  // report.
-  static bool TestReportableDisabled(const TestInfo* test_info) {
-    return test_info->is_reportable() && test_info->is_disabled_;
-  }
-
-  // Returns true iff test is disabled.
-  static bool TestDisabled(const TestInfo* test_info) {
-    return test_info->is_disabled_;
-  }
-
-  // Returns true iff this test will appear in the XML report.
-  static bool TestReportable(const TestInfo* test_info) {
-    return test_info->is_reportable();
-  }
-
-  // Returns true if the given test should run.
-  static bool ShouldRunTest(const TestInfo* test_info) {
-    return test_info->should_run();
-  }
-
-  // Shuffles the tests in this test case.
-  void ShuffleTests(internal::Random* random);
-
-  // Restores the test order to before the first shuffle.
-  void UnshuffleTests();
-
-  // Name of the test case.
-  std::string name_;
-  // Name of the parameter type, or NULL if this is not a typed or a
-  // type-parameterized test.
-  const internal::scoped_ptr type_param_;
-  // The vector of TestInfos in their original order.  It owns the
-  // elements in the vector.
-  std::vector test_info_list_;
-  // Provides a level of indirection for the test list to allow easy
-  // shuffling and restoring the test order.  The i-th element in this
-  // vector is the index of the i-th test in the shuffled test list.
-  std::vector test_indices_;
-  // Pointer to the function that sets up the test case.
-  Test::SetUpTestCaseFunc set_up_tc_;
-  // Pointer to the function that tears down the test case.
-  Test::TearDownTestCaseFunc tear_down_tc_;
-  // True iff any test in this test case should run.
-  bool should_run_;
-  // Elapsed time, in milliseconds.
-  TimeInMillis elapsed_time_;
-  // Holds test properties recorded during execution of SetUpTestCase and
-  // TearDownTestCase.
-  TestResult ad_hoc_test_result_;
-
-  // We disallow copying TestCases.
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestCase);
-};
-
-// An Environment object is capable of setting up and tearing down an
-// environment.  The user should subclass this to define his own
-// environment(s).
-//
-// An Environment object does the set-up and tear-down in virtual
-// methods SetUp() and TearDown() instead of the constructor and the
-// destructor, as:
-//
-//   1. You cannot safely throw from a destructor.  This is a problem
-//      as in some cases Google Test is used where exceptions are enabled, and
-//      we may want to implement ASSERT_* using exceptions where they are
-//      available.
-//   2. You cannot use ASSERT_* directly in a constructor or
-//      destructor.
-class Environment {
- public:
-  // The d'tor is virtual as we need to subclass Environment.
-  virtual ~Environment() {}
-
-  // Override this to define how to set up the environment.
-  virtual void SetUp() {}
-
-  // Override this to define how to tear down the environment.
-  virtual void TearDown() {}
- private:
-  // If you see an error about overriding the following function or
-  // about it being private, you have mis-spelled SetUp() as Setup().
-  struct Setup_should_be_spelled_SetUp {};
-  virtual Setup_should_be_spelled_SetUp* Setup() { return NULL; }
-};
-
-// The interface for tracing execution of tests. The methods are organized in
-// the order the corresponding events are fired.
-class TestEventListener {
- public:
-  virtual ~TestEventListener() {}
-
-  // Fired before any test activity starts.
-  virtual void OnTestProgramStart(const UnitTest& unit_test) = 0;
-
-  // Fired before each iteration of tests starts.  There may be more than
-  // one iteration if GTEST_FLAG(repeat) is set. iteration is the iteration
-  // index, starting from 0.
-  virtual void OnTestIterationStart(const UnitTest& unit_test,
-                                    int iteration) = 0;
-
-  // Fired before environment set-up for each iteration of tests starts.
-  virtual void OnEnvironmentsSetUpStart(const UnitTest& unit_test) = 0;
-
-  // Fired after environment set-up for each iteration of tests ends.
-  virtual void OnEnvironmentsSetUpEnd(const UnitTest& unit_test) = 0;
-
-  // Fired before the test case starts.
-  virtual void OnTestCaseStart(const TestCase& test_case) = 0;
-
-  // Fired before the test starts.
-  virtual void OnTestStart(const TestInfo& test_info) = 0;
-
-  // Fired after a failed assertion or a SUCCEED() invocation.
-  virtual void OnTestPartResult(const TestPartResult& test_part_result) = 0;
-
-  // Fired after the test ends.
-  virtual void OnTestEnd(const TestInfo& test_info) = 0;
-
-  // Fired after the test case ends.
-  virtual void OnTestCaseEnd(const TestCase& test_case) = 0;
-
-  // Fired before environment tear-down for each iteration of tests starts.
-  virtual void OnEnvironmentsTearDownStart(const UnitTest& unit_test) = 0;
-
-  // Fired after environment tear-down for each iteration of tests ends.
-  virtual void OnEnvironmentsTearDownEnd(const UnitTest& unit_test) = 0;
-
-  // Fired after each iteration of tests finishes.
-  virtual void OnTestIterationEnd(const UnitTest& unit_test,
-                                  int iteration) = 0;
-
-  // Fired after all test activities have ended.
-  virtual void OnTestProgramEnd(const UnitTest& unit_test) = 0;
-};
-
-// The convenience class for users who need to override just one or two
-// methods and are not concerned that a possible change to a signature of
-// the methods they override will not be caught during the build.  For
-// comments about each method please see the definition of TestEventListener
-// above.
-class EmptyTestEventListener : public TestEventListener {
- public:
-  virtual void OnTestProgramStart(const UnitTest& /*unit_test*/) {}
-  virtual void OnTestIterationStart(const UnitTest& /*unit_test*/,
-                                    int /*iteration*/) {}
-  virtual void OnEnvironmentsSetUpStart(const UnitTest& /*unit_test*/) {}
-  virtual void OnEnvironmentsSetUpEnd(const UnitTest& /*unit_test*/) {}
-  virtual void OnTestCaseStart(const TestCase& /*test_case*/) {}
-  virtual void OnTestStart(const TestInfo& /*test_info*/) {}
-  virtual void OnTestPartResult(const TestPartResult& /*test_part_result*/) {}
-  virtual void OnTestEnd(const TestInfo& /*test_info*/) {}
-  virtual void OnTestCaseEnd(const TestCase& /*test_case*/) {}
-  virtual void OnEnvironmentsTearDownStart(const UnitTest& /*unit_test*/) {}
-  virtual void OnEnvironmentsTearDownEnd(const UnitTest& /*unit_test*/) {}
-  virtual void OnTestIterationEnd(const UnitTest& /*unit_test*/,
-                                  int /*iteration*/) {}
-  virtual void OnTestProgramEnd(const UnitTest& /*unit_test*/) {}
-};
-
-// TestEventListeners lets users add listeners to track events in Google Test.
-class GTEST_API_ TestEventListeners {
- public:
-  TestEventListeners();
-  ~TestEventListeners();
-
-  // Appends an event listener to the end of the list. Google Test assumes
-  // the ownership of the listener (i.e. it will delete the listener when
-  // the test program finishes).
-  void Append(TestEventListener* listener);
-
-  // Removes the given event listener from the list and returns it.  It then
-  // becomes the caller's responsibility to delete the listener. Returns
-  // NULL if the listener is not found in the list.
-  TestEventListener* Release(TestEventListener* listener);
-
-  // Returns the standard listener responsible for the default console
-  // output.  Can be removed from the listeners list to shut down default
-  // console output.  Note that removing this object from the listener list
-  // with Release transfers its ownership to the caller and makes this
-  // function return NULL the next time.
-  TestEventListener* default_result_printer() const {
-    return default_result_printer_;
-  }
-
-  // Returns the standard listener responsible for the default XML output
-  // controlled by the --gtest_output=xml flag.  Can be removed from the
-  // listeners list by users who want to shut down the default XML output
-  // controlled by this flag and substitute it with custom one.  Note that
-  // removing this object from the listener list with Release transfers its
-  // ownership to the caller and makes this function return NULL the next
-  // time.
-  TestEventListener* default_xml_generator() const {
-    return default_xml_generator_;
-  }
-
- private:
-  friend class TestCase;
-  friend class TestInfo;
-  friend class internal::DefaultGlobalTestPartResultReporter;
-  friend class internal::NoExecDeathTest;
-  friend class internal::TestEventListenersAccessor;
-  friend class internal::UnitTestImpl;
-
-  // Returns repeater that broadcasts the TestEventListener events to all
-  // subscribers.
-  TestEventListener* repeater();
-
-  // Sets the default_result_printer attribute to the provided listener.
-  // The listener is also added to the listener list and previous
-  // default_result_printer is removed from it and deleted. The listener can
-  // also be NULL in which case it will not be added to the list. Does
-  // nothing if the previous and the current listener objects are the same.
-  void SetDefaultResultPrinter(TestEventListener* listener);
-
-  // Sets the default_xml_generator attribute to the provided listener.  The
-  // listener is also added to the listener list and previous
-  // default_xml_generator is removed from it and deleted. The listener can
-  // also be NULL in which case it will not be added to the list. Does
-  // nothing if the previous and the current listener objects are the same.
-  void SetDefaultXmlGenerator(TestEventListener* listener);
-
-  // Controls whether events will be forwarded by the repeater to the
-  // listeners in the list.
-  bool EventForwardingEnabled() const;
-  void SuppressEventForwarding();
-
-  // The actual list of listeners.
-  internal::TestEventRepeater* repeater_;
-  // Listener responsible for the standard result output.
-  TestEventListener* default_result_printer_;
-  // Listener responsible for the creation of the XML output file.
-  TestEventListener* default_xml_generator_;
-
-  // We disallow copying TestEventListeners.
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(TestEventListeners);
-};
-
-// A UnitTest consists of a vector of TestCases.
-//
-// This is a singleton class.  The only instance of UnitTest is
-// created when UnitTest::GetInstance() is first called.  This
-// instance is never deleted.
-//
-// UnitTest is not copyable.
-//
-// This class is thread-safe as long as the methods are called
-// according to their specification.
-class GTEST_API_ UnitTest {
- public:
-  // Gets the singleton UnitTest object.  The first time this method
-  // is called, a UnitTest object is constructed and returned.
-  // Consecutive calls will return the same object.
-  static UnitTest* GetInstance();
-
-  // Runs all tests in this UnitTest object and prints the result.
-  // Returns 0 if successful, or 1 otherwise.
-  //
-  // This method can only be called from the main thread.
-  //
-  // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-  int Run() GTEST_MUST_USE_RESULT_;
-
-  // Returns the working directory when the first TEST() or TEST_F()
-  // was executed.  The UnitTest object owns the string.
-  const char* original_working_dir() const;
-
-  // Returns the TestCase object for the test that's currently running,
-  // or NULL if no test is running.
-  const TestCase* current_test_case() const
-      GTEST_LOCK_EXCLUDED_(mutex_);
-
-  // Returns the TestInfo object for the test that's currently running,
-  // or NULL if no test is running.
-  const TestInfo* current_test_info() const
-      GTEST_LOCK_EXCLUDED_(mutex_);
-
-  // Returns the random seed used at the start of the current test run.
-  int random_seed() const;
-
-#if GTEST_HAS_PARAM_TEST
-  // Returns the ParameterizedTestCaseRegistry object used to keep track of
-  // value-parameterized tests and instantiate and register them.
-  //
-  // INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-  internal::ParameterizedTestCaseRegistry& parameterized_test_registry()
-      GTEST_LOCK_EXCLUDED_(mutex_);
-#endif  // GTEST_HAS_PARAM_TEST
-
-  // Gets the number of successful test cases.
-  int successful_test_case_count() const;
-
-  // Gets the number of failed test cases.
-  int failed_test_case_count() const;
-
-  // Gets the number of all test cases.
-  int total_test_case_count() const;
-
-  // Gets the number of all test cases that contain at least one test
-  // that should run.
-  int test_case_to_run_count() const;
-
-  // Gets the number of successful tests.
-  int successful_test_count() const;
-
-  // Gets the number of failed tests.
-  int failed_test_count() const;
-
-  // Gets the number of disabled tests that will be reported in the XML report.
-  int reportable_disabled_test_count() const;
-
-  // Gets the number of disabled tests.
-  int disabled_test_count() const;
-
-  // Gets the number of tests to be printed in the XML report.
-  int reportable_test_count() const;
-
-  // Gets the number of all tests.
-  int total_test_count() const;
-
-  // Gets the number of tests that should run.
-  int test_to_run_count() const;
-
-  // Gets the time of the test program start, in ms from the start of the
-  // UNIX epoch.
-  TimeInMillis start_timestamp() const;
-
-  // Gets the elapsed time, in milliseconds.
-  TimeInMillis elapsed_time() const;
-
-  // Returns true iff the unit test passed (i.e. all test cases passed).
-  bool Passed() const;
-
-  // Returns true iff the unit test failed (i.e. some test case failed
-  // or something outside of all tests failed).
-  bool Failed() const;
-
-  // Gets the i-th test case among all the test cases. i can range from 0 to
-  // total_test_case_count() - 1. If i is not in that range, returns NULL.
-  const TestCase* GetTestCase(int i) const;
-
-  // Returns the TestResult containing information on test failures and
-  // properties logged outside of individual test cases.
-  const TestResult& ad_hoc_test_result() const;
-
-  // Returns the list of event listeners that can be used to track events
-  // inside Google Test.
-  TestEventListeners& listeners();
-
- private:
-  // Registers and returns a global test environment.  When a test
-  // program is run, all global test environments will be set-up in
-  // the order they were registered.  After all tests in the program
-  // have finished, all global test environments will be torn-down in
-  // the *reverse* order they were registered.
-  //
-  // The UnitTest object takes ownership of the given environment.
-  //
-  // This method can only be called from the main thread.
-  Environment* AddEnvironment(Environment* env);
-
-  // Adds a TestPartResult to the current TestResult object.  All
-  // Google Test assertion macros (e.g. ASSERT_TRUE, EXPECT_EQ, etc)
-  // eventually call this to report their results.  The user code
-  // should use the assertion macros instead of calling this directly.
-  void AddTestPartResult(TestPartResult::Type result_type,
-                         const char* file_name,
-                         int line_number,
-                         const std::string& message,
-                         const std::string& os_stack_trace)
-      GTEST_LOCK_EXCLUDED_(mutex_);
-
-  // Adds a TestProperty to the current TestResult object when invoked from
-  // inside a test, to current TestCase's ad_hoc_test_result_ when invoked
-  // from SetUpTestCase or TearDownTestCase, or to the global property set
-  // when invoked elsewhere.  If the result already contains a property with
-  // the same key, the value will be updated.
-  void RecordProperty(const std::string& key, const std::string& value);
-
-  // Gets the i-th test case among all the test cases. i can range from 0 to
-  // total_test_case_count() - 1. If i is not in that range, returns NULL.
-  TestCase* GetMutableTestCase(int i);
-
-  // Accessors for the implementation object.
-  internal::UnitTestImpl* impl() { return impl_; }
-  const internal::UnitTestImpl* impl() const { return impl_; }
-
-  // These classes and funcions are friends as they need to access private
-  // members of UnitTest.
-  friend class Test;
-  friend class internal::AssertHelper;
-  friend class internal::ScopedTrace;
-  friend class internal::StreamingListenerTest;
-  friend class internal::UnitTestRecordPropertyTestHelper;
-  friend Environment* AddGlobalTestEnvironment(Environment* env);
-  friend internal::UnitTestImpl* internal::GetUnitTestImpl();
-  friend void internal::ReportFailureInUnknownLocation(
-      TestPartResult::Type result_type,
-      const std::string& message);
-
-  // Creates an empty UnitTest.
-  UnitTest();
-
-  // D'tor
-  virtual ~UnitTest();
-
-  // Pushes a trace defined by SCOPED_TRACE() on to the per-thread
-  // Google Test trace stack.
-  void PushGTestTrace(const internal::TraceInfo& trace)
-      GTEST_LOCK_EXCLUDED_(mutex_);
-
-  // Pops a trace from the per-thread Google Test trace stack.
-  void PopGTestTrace()
-      GTEST_LOCK_EXCLUDED_(mutex_);
-
-  // Protects mutable state in *impl_.  This is mutable as some const
-  // methods need to lock it too.
-  mutable internal::Mutex mutex_;
-
-  // Opaque implementation object.  This field is never changed once
-  // the object is constructed.  We don't mark it as const here, as
-  // doing so will cause a warning in the constructor of UnitTest.
-  // Mutable state in *impl_ is protected by mutex_.
-  internal::UnitTestImpl* impl_;
-
-  // We disallow copying UnitTest.
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(UnitTest);
-};
-
-// A convenient wrapper for adding an environment for the test
-// program.
-//
-// You should call this before RUN_ALL_TESTS() is called, probably in
-// main().  If you use gtest_main, you need to call this before main()
-// starts for it to take effect.  For example, you can define a global
-// variable like this:
-//
-//   testing::Environment* const foo_env =
-//       testing::AddGlobalTestEnvironment(new FooEnvironment);
-//
-// However, we strongly recommend you to write your own main() and
-// call AddGlobalTestEnvironment() there, as relying on initialization
-// of global variables makes the code harder to read and may cause
-// problems when you register multiple environments from different
-// translation units and the environments have dependencies among them
-// (remember that the compiler doesn't guarantee the order in which
-// global variables from different translation units are initialized).
-inline Environment* AddGlobalTestEnvironment(Environment* env) {
-  return UnitTest::GetInstance()->AddEnvironment(env);
-}
-
-// Initializes Google Test.  This must be called before calling
-// RUN_ALL_TESTS().  In particular, it parses a command line for the
-// flags that Google Test recognizes.  Whenever a Google Test flag is
-// seen, it is removed from argv, and *argc is decremented.
-//
-// No value is returned.  Instead, the Google Test flag variables are
-// updated.
-//
-// Calling the function for the second time has no user-visible effect.
-GTEST_API_ void InitGoogleTest(int* argc, char** argv);
-
-// This overloaded version can be used in Windows programs compiled in
-// UNICODE mode.
-GTEST_API_ void InitGoogleTest(int* argc, wchar_t** argv);
-
-namespace internal {
-
-// FormatForComparison::Format(value) formats a
-// value of type ToPrint that is an operand of a comparison assertion
-// (e.g. ASSERT_EQ).  OtherOperand is the type of the other operand in
-// the comparison, and is used to help determine the best way to
-// format the value.  In particular, when the value is a C string
-// (char pointer) and the other operand is an STL string object, we
-// want to format the C string as a string, since we know it is
-// compared by value with the string object.  If the value is a char
-// pointer but the other operand is not an STL string object, we don't
-// know whether the pointer is supposed to point to a NUL-terminated
-// string, and thus want to print it as a pointer to be safe.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-
-// The default case.
-template 
-class FormatForComparison {
- public:
-  static ::std::string Format(const ToPrint& value) {
-    return ::testing::PrintToString(value);
-  }
-};
-
-// Array.
-template 
-class FormatForComparison {
- public:
-  static ::std::string Format(const ToPrint* value) {
-    return FormatForComparison::Format(value);
-  }
-};
-
-// By default, print C string as pointers to be safe, as we don't know
-// whether they actually point to a NUL-terminated string.
-
-#define GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(CharType)                \
-  template                                       \
-  class FormatForComparison {                  \
-   public:                                                              \
-    static ::std::string Format(CharType* value) {                      \
-      return ::testing::PrintToString(static_cast(value)); \
-    }                                                                   \
-  }
-
-GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(char);
-GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(const char);
-GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(wchar_t);
-GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_(const wchar_t);
-
-#undef GTEST_IMPL_FORMAT_C_STRING_AS_POINTER_
-
-// If a C string is compared with an STL string object, we know it's meant
-// to point to a NUL-terminated string, and thus can print it as a string.
-
-#define GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(CharType, OtherStringType) \
-  template <>                                                           \
-  class FormatForComparison {               \
-   public:                                                              \
-    static ::std::string Format(CharType* value) {                      \
-      return ::testing::PrintToString(value);                           \
-    }                                                                   \
-  }
-
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(char, ::std::string);
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const char, ::std::string);
-
-#if GTEST_HAS_GLOBAL_STRING
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(char, ::string);
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const char, ::string);
-#endif
-
-#if GTEST_HAS_GLOBAL_WSTRING
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(wchar_t, ::wstring);
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const wchar_t, ::wstring);
-#endif
-
-#if GTEST_HAS_STD_WSTRING
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(wchar_t, ::std::wstring);
-GTEST_IMPL_FORMAT_C_STRING_AS_STRING_(const wchar_t, ::std::wstring);
-#endif
-
-#undef GTEST_IMPL_FORMAT_C_STRING_AS_STRING_
-
-// Formats a comparison assertion (e.g. ASSERT_EQ, EXPECT_LT, and etc)
-// operand to be used in a failure message.  The type (but not value)
-// of the other operand may affect the format.  This allows us to
-// print a char* as a raw pointer when it is compared against another
-// char* or void*, and print it as a C string when it is compared
-// against an std::string object, for example.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-template 
-std::string FormatForComparisonFailureMessage(
-    const T1& value, const T2& /* other_operand */) {
-  return FormatForComparison::Format(value);
-}
-
-// The helper function for {ASSERT|EXPECT}_EQ.
-template 
-AssertionResult CmpHelperEQ(const char* expected_expression,
-                            const char* actual_expression,
-                            const T1& expected,
-                            const T2& actual) {
-#ifdef _MSC_VER
-# pragma warning(push)          // Saves the current warning state.
-# pragma warning(disable:4389)  // Temporarily disables warning on
-                                // signed/unsigned mismatch.
-#endif
-
-  if (expected == actual) {
-    return AssertionSuccess();
-  }
-
-#ifdef _MSC_VER
-# pragma warning(pop)          // Restores the warning state.
-#endif
-
-  return EqFailure(expected_expression,
-                   actual_expression,
-                   FormatForComparisonFailureMessage(expected, actual),
-                   FormatForComparisonFailureMessage(actual, expected),
-                   false);
-}
-
-// With this overloaded version, we allow anonymous enums to be used
-// in {ASSERT|EXPECT}_EQ when compiled with gcc 4, as anonymous enums
-// can be implicitly cast to BiggestInt.
-GTEST_API_ AssertionResult CmpHelperEQ(const char* expected_expression,
-                                       const char* actual_expression,
-                                       BiggestInt expected,
-                                       BiggestInt actual);
-
-// The helper class for {ASSERT|EXPECT}_EQ.  The template argument
-// lhs_is_null_literal is true iff the first argument to ASSERT_EQ()
-// is a null pointer literal.  The following default implementation is
-// for lhs_is_null_literal being false.
-template 
-class EqHelper {
- public:
-  // This templatized version is for the general case.
-  template 
-  static AssertionResult Compare(const char* expected_expression,
-                                 const char* actual_expression,
-                                 const T1& expected,
-                                 const T2& actual) {
-    return CmpHelperEQ(expected_expression, actual_expression, expected,
-                       actual);
-  }
-
-  // With this overloaded version, we allow anonymous enums to be used
-  // in {ASSERT|EXPECT}_EQ when compiled with gcc 4, as anonymous
-  // enums can be implicitly cast to BiggestInt.
-  //
-  // Even though its body looks the same as the above version, we
-  // cannot merge the two, as it will make anonymous enums unhappy.
-  static AssertionResult Compare(const char* expected_expression,
-                                 const char* actual_expression,
-                                 BiggestInt expected,
-                                 BiggestInt actual) {
-    return CmpHelperEQ(expected_expression, actual_expression, expected,
-                       actual);
-  }
-};
-
-// This specialization is used when the first argument to ASSERT_EQ()
-// is a null pointer literal, like NULL, false, or 0.
-template <>
-class EqHelper {
- public:
-  // We define two overloaded versions of Compare().  The first
-  // version will be picked when the second argument to ASSERT_EQ() is
-  // NOT a pointer, e.g. ASSERT_EQ(0, AnIntFunction()) or
-  // EXPECT_EQ(false, a_bool).
-  template 
-  static AssertionResult Compare(
-      const char* expected_expression,
-      const char* actual_expression,
-      const T1& expected,
-      const T2& actual,
-      // The following line prevents this overload from being considered if T2
-      // is not a pointer type.  We need this because ASSERT_EQ(NULL, my_ptr)
-      // expands to Compare("", "", NULL, my_ptr), which requires a conversion
-      // to match the Secret* in the other overload, which would otherwise make
-      // this template match better.
-      typename EnableIf::value>::type* = 0) {
-    return CmpHelperEQ(expected_expression, actual_expression, expected,
-                       actual);
-  }
-
-  // This version will be picked when the second argument to ASSERT_EQ() is a
-  // pointer, e.g. ASSERT_EQ(NULL, a_pointer).
-  template 
-  static AssertionResult Compare(
-      const char* expected_expression,
-      const char* actual_expression,
-      // We used to have a second template parameter instead of Secret*.  That
-      // template parameter would deduce to 'long', making this a better match
-      // than the first overload even without the first overload's EnableIf.
-      // Unfortunately, gcc with -Wconversion-null warns when "passing NULL to
-      // non-pointer argument" (even a deduced integral argument), so the old
-      // implementation caused warnings in user code.
-      Secret* /* expected (NULL) */,
-      T* actual) {
-    // We already know that 'expected' is a null pointer.
-    return CmpHelperEQ(expected_expression, actual_expression,
-                       static_cast(NULL), actual);
-  }
-};
-
-// A macro for implementing the helper functions needed to implement
-// ASSERT_?? and EXPECT_??.  It is here just to avoid copy-and-paste
-// of similar code.
-//
-// For each templatized helper function, we also define an overloaded
-// version for BiggestInt in order to reduce code bloat and allow
-// anonymous enums to be used with {ASSERT|EXPECT}_?? when compiled
-// with gcc 4.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-#define GTEST_IMPL_CMP_HELPER_(op_name, op)\
-template \
-AssertionResult CmpHelper##op_name(const char* expr1, const char* expr2, \
-                                   const T1& val1, const T2& val2) {\
-  if (val1 op val2) {\
-    return AssertionSuccess();\
-  } else {\
-    return AssertionFailure() \
-        << "Expected: (" << expr1 << ") " #op " (" << expr2\
-        << "), actual: " << FormatForComparisonFailureMessage(val1, val2)\
-        << " vs " << FormatForComparisonFailureMessage(val2, val1);\
-  }\
-}\
-GTEST_API_ AssertionResult CmpHelper##op_name(\
-    const char* expr1, const char* expr2, BiggestInt val1, BiggestInt val2)
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-
-// Implements the helper function for {ASSERT|EXPECT}_NE
-GTEST_IMPL_CMP_HELPER_(NE, !=);
-// Implements the helper function for {ASSERT|EXPECT}_LE
-GTEST_IMPL_CMP_HELPER_(LE, <=);
-// Implements the helper function for {ASSERT|EXPECT}_LT
-GTEST_IMPL_CMP_HELPER_(LT, <);
-// Implements the helper function for {ASSERT|EXPECT}_GE
-GTEST_IMPL_CMP_HELPER_(GE, >=);
-// Implements the helper function for {ASSERT|EXPECT}_GT
-GTEST_IMPL_CMP_HELPER_(GT, >);
-
-#undef GTEST_IMPL_CMP_HELPER_
-
-// The helper function for {ASSERT|EXPECT}_STREQ.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-GTEST_API_ AssertionResult CmpHelperSTREQ(const char* expected_expression,
-                                          const char* actual_expression,
-                                          const char* expected,
-                                          const char* actual);
-
-// The helper function for {ASSERT|EXPECT}_STRCASEEQ.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-GTEST_API_ AssertionResult CmpHelperSTRCASEEQ(const char* expected_expression,
-                                              const char* actual_expression,
-                                              const char* expected,
-                                              const char* actual);
-
-// The helper function for {ASSERT|EXPECT}_STRNE.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-GTEST_API_ AssertionResult CmpHelperSTRNE(const char* s1_expression,
-                                          const char* s2_expression,
-                                          const char* s1,
-                                          const char* s2);
-
-// The helper function for {ASSERT|EXPECT}_STRCASENE.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-GTEST_API_ AssertionResult CmpHelperSTRCASENE(const char* s1_expression,
-                                              const char* s2_expression,
-                                              const char* s1,
-                                              const char* s2);
-
-
-// Helper function for *_STREQ on wide strings.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-GTEST_API_ AssertionResult CmpHelperSTREQ(const char* expected_expression,
-                                          const char* actual_expression,
-                                          const wchar_t* expected,
-                                          const wchar_t* actual);
-
-// Helper function for *_STRNE on wide strings.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-GTEST_API_ AssertionResult CmpHelperSTRNE(const char* s1_expression,
-                                          const char* s2_expression,
-                                          const wchar_t* s1,
-                                          const wchar_t* s2);
-
-}  // namespace internal
-
-// IsSubstring() and IsNotSubstring() are intended to be used as the
-// first argument to {EXPECT,ASSERT}_PRED_FORMAT2(), not by
-// themselves.  They check whether needle is a substring of haystack
-// (NULL is considered a substring of itself only), and return an
-// appropriate error message when they fail.
-//
-// The {needle,haystack}_expr arguments are the stringified
-// expressions that generated the two real arguments.
-GTEST_API_ AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const char* needle, const char* haystack);
-GTEST_API_ AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const wchar_t* needle, const wchar_t* haystack);
-GTEST_API_ AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const char* needle, const char* haystack);
-GTEST_API_ AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const wchar_t* needle, const wchar_t* haystack);
-GTEST_API_ AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::string& needle, const ::std::string& haystack);
-GTEST_API_ AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::string& needle, const ::std::string& haystack);
-
-#if GTEST_HAS_STD_WSTRING
-GTEST_API_ AssertionResult IsSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::wstring& needle, const ::std::wstring& haystack);
-GTEST_API_ AssertionResult IsNotSubstring(
-    const char* needle_expr, const char* haystack_expr,
-    const ::std::wstring& needle, const ::std::wstring& haystack);
-#endif  // GTEST_HAS_STD_WSTRING
-
-namespace internal {
-
-// Helper template function for comparing floating-points.
-//
-// Template parameter:
-//
-//   RawType: the raw floating-point type (either float or double)
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-template 
-AssertionResult CmpHelperFloatingPointEQ(const char* expected_expression,
-                                         const char* actual_expression,
-                                         RawType expected,
-                                         RawType actual) {
-  const FloatingPoint lhs(expected), rhs(actual);
-
-  if (lhs.AlmostEquals(rhs)) {
-    return AssertionSuccess();
-  }
-
-  ::std::stringstream expected_ss;
-  expected_ss << std::setprecision(std::numeric_limits::digits10 + 2)
-              << expected;
-
-  ::std::stringstream actual_ss;
-  actual_ss << std::setprecision(std::numeric_limits::digits10 + 2)
-            << actual;
-
-  return EqFailure(expected_expression,
-                   actual_expression,
-                   StringStreamToString(&expected_ss),
-                   StringStreamToString(&actual_ss),
-                   false);
-}
-
-// Helper function for implementing ASSERT_NEAR.
-//
-// INTERNAL IMPLEMENTATION - DO NOT USE IN A USER PROGRAM.
-GTEST_API_ AssertionResult DoubleNearPredFormat(const char* expr1,
-                                                const char* expr2,
-                                                const char* abs_error_expr,
-                                                double val1,
-                                                double val2,
-                                                double abs_error);
-
-// INTERNAL IMPLEMENTATION - DO NOT USE IN USER CODE.
-// A class that enables one to stream messages to assertion macros
-class GTEST_API_ AssertHelper {
- public:
-  // Constructor.
-  AssertHelper(TestPartResult::Type type,
-               const char* file,
-               int line,
-               const char* message);
-  ~AssertHelper();
-
-  // Message assignment is a semantic trick to enable assertion
-  // streaming; see the GTEST_MESSAGE_ macro below.
-  void operator=(const Message& message) const;
-
- private:
-  // We put our data in a struct so that the size of the AssertHelper class can
-  // be as small as possible.  This is important because gcc is incapable of
-  // re-using stack space even for temporary variables, so every EXPECT_EQ
-  // reserves stack space for another AssertHelper.
-  struct AssertHelperData {
-    AssertHelperData(TestPartResult::Type t,
-                     const char* srcfile,
-                     int line_num,
-                     const char* msg)
-        : type(t), file(srcfile), line(line_num), message(msg) { }
-
-    TestPartResult::Type const type;
-    const char* const file;
-    int const line;
-    std::string const message;
-
-   private:
-    GTEST_DISALLOW_COPY_AND_ASSIGN_(AssertHelperData);
-  };
-
-  AssertHelperData* const data_;
-
-  GTEST_DISALLOW_COPY_AND_ASSIGN_(AssertHelper);
-};
-
-}  // namespace internal
-
-#if GTEST_HAS_PARAM_TEST
-// The pure interface class that all value-parameterized tests inherit from.
-// A value-parameterized class must inherit from both ::testing::Test and
-// ::testing::WithParamInterface. In most cases that just means inheriting
-// from ::testing::TestWithParam, but more complicated test hierarchies
-// may need to inherit from Test and WithParamInterface at different levels.
-//
-// This interface has support for accessing the test parameter value via
-// the GetParam() method.
-//
-// Use it with one of the parameter generator defining functions, like Range(),
-// Values(), ValuesIn(), Bool(), and Combine().
-//
-// class FooTest : public ::testing::TestWithParam {
-//  protected:
-//   FooTest() {
-//     // Can use GetParam() here.
-//   }
-//   virtual ~FooTest() {
-//     // Can use GetParam() here.
-//   }
-//   virtual void SetUp() {
-//     // Can use GetParam() here.
-//   }
-//   virtual void TearDown {
-//     // Can use GetParam() here.
-//   }
-// };
-// TEST_P(FooTest, DoesBar) {
-//   // Can use GetParam() method here.
-//   Foo foo;
-//   ASSERT_TRUE(foo.DoesBar(GetParam()));
-// }
-// INSTANTIATE_TEST_CASE_P(OneToTenRange, FooTest, ::testing::Range(1, 10));
-
-template 
-class WithParamInterface {
- public:
-  typedef T ParamType;
-  virtual ~WithParamInterface() {}
-
-  // The current parameter value. Is also available in the test fixture's
-  // constructor. This member function is non-static, even though it only
-  // references static data, to reduce the opportunity for incorrect uses
-  // like writing 'WithParamInterface::GetParam()' for a test that
-  // uses a fixture whose parameter type is int.
-  const ParamType& GetParam() const {
-    GTEST_CHECK_(parameter_ != NULL)
-        << "GetParam() can only be called inside a value-parameterized test "
-        << "-- did you intend to write TEST_P instead of TEST_F?";
-    return *parameter_;
-  }
-
- private:
-  // Sets parameter value. The caller is responsible for making sure the value
-  // remains alive and unchanged throughout the current test.
-  static void SetParam(const ParamType* parameter) {
-    parameter_ = parameter;
-  }
-
-  // Static value used for accessing parameter during a test lifetime.
-  static const ParamType* parameter_;
-
-  // TestClass must be a subclass of WithParamInterface and Test.
-  template  friend class internal::ParameterizedTestFactory;
-};
-
-template 
-const T* WithParamInterface::parameter_ = NULL;
-
-// Most value-parameterized classes can ignore the existence of
-// WithParamInterface, and can just inherit from ::testing::TestWithParam.
-
-template 
-class TestWithParam : public Test, public WithParamInterface {
-};
-
-#endif  // GTEST_HAS_PARAM_TEST
-
-// Macros for indicating success/failure in test code.
-
-// ADD_FAILURE unconditionally adds a failure to the current test.
-// SUCCEED generates a success - it doesn't automatically make the
-// current test successful, as a test is only successful when it has
-// no failure.
-//
-// EXPECT_* verifies that a certain condition is satisfied.  If not,
-// it behaves like ADD_FAILURE.  In particular:
-//
-//   EXPECT_TRUE  verifies that a Boolean condition is true.
-//   EXPECT_FALSE verifies that a Boolean condition is false.
-//
-// FAIL and ASSERT_* are similar to ADD_FAILURE and EXPECT_*, except
-// that they will also abort the current function on failure.  People
-// usually want the fail-fast behavior of FAIL and ASSERT_*, but those
-// writing data-driven tests often find themselves using ADD_FAILURE
-// and EXPECT_* more.
-
-// Generates a nonfatal failure with a generic message.
-#define ADD_FAILURE() GTEST_NONFATAL_FAILURE_("Failed")
-
-// Generates a nonfatal failure at the given source file location with
-// a generic message.
-#define ADD_FAILURE_AT(file, line) \
-  GTEST_MESSAGE_AT_(file, line, "Failed", \
-                    ::testing::TestPartResult::kNonFatalFailure)
-
-// Generates a fatal failure with a generic message.
-#define GTEST_FAIL() GTEST_FATAL_FAILURE_("Failed")
-
-// Define this macro to 1 to omit the definition of FAIL(), which is a
-// generic name and clashes with some other libraries.
-#if !GTEST_DONT_DEFINE_FAIL
-# define FAIL() GTEST_FAIL()
-#endif
-
-// Generates a success with a generic message.
-#define GTEST_SUCCEED() GTEST_SUCCESS_("Succeeded")
-
-// Define this macro to 1 to omit the definition of SUCCEED(), which
-// is a generic name and clashes with some other libraries.
-#if !GTEST_DONT_DEFINE_SUCCEED
-# define SUCCEED() GTEST_SUCCEED()
-#endif
-
-// Macros for testing exceptions.
-//
-//    * {ASSERT|EXPECT}_THROW(statement, expected_exception):
-//         Tests that the statement throws the expected exception.
-//    * {ASSERT|EXPECT}_NO_THROW(statement):
-//         Tests that the statement doesn't throw any exception.
-//    * {ASSERT|EXPECT}_ANY_THROW(statement):
-//         Tests that the statement throws an exception.
-
-#define EXPECT_THROW(statement, expected_exception) \
-  GTEST_TEST_THROW_(statement, expected_exception, GTEST_NONFATAL_FAILURE_)
-#define EXPECT_NO_THROW(statement) \
-  GTEST_TEST_NO_THROW_(statement, GTEST_NONFATAL_FAILURE_)
-#define EXPECT_ANY_THROW(statement) \
-  GTEST_TEST_ANY_THROW_(statement, GTEST_NONFATAL_FAILURE_)
-#define ASSERT_THROW(statement, expected_exception) \
-  GTEST_TEST_THROW_(statement, expected_exception, GTEST_FATAL_FAILURE_)
-#define ASSERT_NO_THROW(statement) \
-  GTEST_TEST_NO_THROW_(statement, GTEST_FATAL_FAILURE_)
-#define ASSERT_ANY_THROW(statement) \
-  GTEST_TEST_ANY_THROW_(statement, GTEST_FATAL_FAILURE_)
-
-// Boolean assertions. Condition can be either a Boolean expression or an
-// AssertionResult. For more information on how to use AssertionResult with
-// these macros see comments on that class.
-#define EXPECT_TRUE(condition) \
-  GTEST_TEST_BOOLEAN_(condition, #condition, false, true, \
-                      GTEST_NONFATAL_FAILURE_)
-#define EXPECT_FALSE(condition) \
-  GTEST_TEST_BOOLEAN_(!(condition), #condition, true, false, \
-                      GTEST_NONFATAL_FAILURE_)
-#define ASSERT_TRUE(condition) \
-  GTEST_TEST_BOOLEAN_(condition, #condition, false, true, \
-                      GTEST_FATAL_FAILURE_)
-#define ASSERT_FALSE(condition) \
-  GTEST_TEST_BOOLEAN_(!(condition), #condition, true, false, \
-                      GTEST_FATAL_FAILURE_)
-
-// Includes the auto-generated header that implements a family of
-// generic predicate assertion macros.
-// Copyright 2006, Google Inc.
-// All rights reserved.
-//
-// Redistribution and use in source and binary forms, with or without
-// modification, are permitted provided that the following conditions are
-// met:
-//
-//     * Redistributions of source code must retain the above copyright
-// notice, this list of conditions and the following disclaimer.
-//     * Redistributions in binary form must reproduce the above
-// copyright notice, this list of conditions and the following disclaimer
-// in the documentation and/or other materials provided with the
-// distribution.
-//     * Neither the name of Google Inc. nor the names of its
-// contributors may be used to endorse or promote products derived from
-// this software without specific prior written permission.
-//
-// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
-// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
-// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
-// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
-// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
-// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
-// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
-// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
-// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
-// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
-
-// This file is AUTOMATICALLY GENERATED on 10/31/2011 by command
-// 'gen_gtest_pred_impl.py 5'.  DO NOT EDIT BY HAND!
-//
-// Implements a family of generic predicate assertion macros.
-
-#ifndef GTEST_INCLUDE_GTEST_GTEST_PRED_IMPL_H_
-#define GTEST_INCLUDE_GTEST_GTEST_PRED_IMPL_H_
-
-// Makes sure this header is not included before gtest.h.
-#ifndef GTEST_INCLUDE_GTEST_GTEST_H_
-# error Do not include gtest_pred_impl.h directly.  Include gtest.h instead.
-#endif  // GTEST_INCLUDE_GTEST_GTEST_H_
-
-// This header implements a family of generic predicate assertion
-// macros:
-//
-//   ASSERT_PRED_FORMAT1(pred_format, v1)
-//   ASSERT_PRED_FORMAT2(pred_format, v1, v2)
-//   ...
-//
-// where pred_format is a function or functor that takes n (in the
-// case of ASSERT_PRED_FORMATn) values and their source expression
-// text, and returns a testing::AssertionResult.  See the definition
-// of ASSERT_EQ in gtest.h for an example.
-//
-// If you don't care about formatting, you can use the more
-// restrictive version:
-//
-//   ASSERT_PRED1(pred, v1)
-//   ASSERT_PRED2(pred, v1, v2)
-//   ...
-//
-// where pred is an n-ary function or functor that returns bool,
-// and the values v1, v2, ..., must support the << operator for
-// streaming to std::ostream.
-//
-// We also define the EXPECT_* variations.
-//
-// For now we only support predicates whose arity is at most 5.
-// Please email googletestframework@googlegroups.com if you need
-// support for higher arities.
-
-// GTEST_ASSERT_ is the basic statement to which all of the assertions
-// in this file reduce.  Don't use this in your code.
-
-#define GTEST_ASSERT_(expression, on_failure) \
-  GTEST_AMBIGUOUS_ELSE_BLOCKER_ \
-  if (const ::testing::AssertionResult gtest_ar = (expression)) \
-    ; \
-  else \
-    on_failure(gtest_ar.failure_message())
-
-
-// Helper function for implementing {EXPECT|ASSERT}_PRED1.  Don't use
-// this in your code.
-template 
-AssertionResult AssertPred1Helper(const char* pred_text,
-                                  const char* e1,
-                                  Pred pred,
-                                  const T1& v1) {
-  if (pred(v1)) return AssertionSuccess();
-
-  return AssertionFailure() << pred_text << "("
-                            << e1 << ") evaluates to false, where"
-                            << "\n" << e1 << " evaluates to " << v1;
-}
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT1.
-// Don't use this in your code.
-#define GTEST_PRED_FORMAT1_(pred_format, v1, on_failure)\
-  GTEST_ASSERT_(pred_format(#v1, v1), \
-                on_failure)
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED1.  Don't use
-// this in your code.
-#define GTEST_PRED1_(pred, v1, on_failure)\
-  GTEST_ASSERT_(::testing::AssertPred1Helper(#pred, \
-                                             #v1, \
-                                             pred, \
-                                             v1), on_failure)
-
-// Unary predicate assertion macros.
-#define EXPECT_PRED_FORMAT1(pred_format, v1) \
-  GTEST_PRED_FORMAT1_(pred_format, v1, GTEST_NONFATAL_FAILURE_)
-#define EXPECT_PRED1(pred, v1) \
-  GTEST_PRED1_(pred, v1, GTEST_NONFATAL_FAILURE_)
-#define ASSERT_PRED_FORMAT1(pred_format, v1) \
-  GTEST_PRED_FORMAT1_(pred_format, v1, GTEST_FATAL_FAILURE_)
-#define ASSERT_PRED1(pred, v1) \
-  GTEST_PRED1_(pred, v1, GTEST_FATAL_FAILURE_)
-
-
-
-// Helper function for implementing {EXPECT|ASSERT}_PRED2.  Don't use
-// this in your code.
-template 
-AssertionResult AssertPred2Helper(const char* pred_text,
-                                  const char* e1,
-                                  const char* e2,
-                                  Pred pred,
-                                  const T1& v1,
-                                  const T2& v2) {
-  if (pred(v1, v2)) return AssertionSuccess();
-
-  return AssertionFailure() << pred_text << "("
-                            << e1 << ", "
-                            << e2 << ") evaluates to false, where"
-                            << "\n" << e1 << " evaluates to " << v1
-                            << "\n" << e2 << " evaluates to " << v2;
-}
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT2.
-// Don't use this in your code.
-#define GTEST_PRED_FORMAT2_(pred_format, v1, v2, on_failure)\
-  GTEST_ASSERT_(pred_format(#v1, #v2, v1, v2), \
-                on_failure)
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED2.  Don't use
-// this in your code.
-#define GTEST_PRED2_(pred, v1, v2, on_failure)\
-  GTEST_ASSERT_(::testing::AssertPred2Helper(#pred, \
-                                             #v1, \
-                                             #v2, \
-                                             pred, \
-                                             v1, \
-                                             v2), on_failure)
-
-// Binary predicate assertion macros.
-#define EXPECT_PRED_FORMAT2(pred_format, v1, v2) \
-  GTEST_PRED_FORMAT2_(pred_format, v1, v2, GTEST_NONFATAL_FAILURE_)
-#define EXPECT_PRED2(pred, v1, v2) \
-  GTEST_PRED2_(pred, v1, v2, GTEST_NONFATAL_FAILURE_)
-#define ASSERT_PRED_FORMAT2(pred_format, v1, v2) \
-  GTEST_PRED_FORMAT2_(pred_format, v1, v2, GTEST_FATAL_FAILURE_)
-#define ASSERT_PRED2(pred, v1, v2) \
-  GTEST_PRED2_(pred, v1, v2, GTEST_FATAL_FAILURE_)
-
-
-
-// Helper function for implementing {EXPECT|ASSERT}_PRED3.  Don't use
-// this in your code.
-template 
-AssertionResult AssertPred3Helper(const char* pred_text,
-                                  const char* e1,
-                                  const char* e2,
-                                  const char* e3,
-                                  Pred pred,
-                                  const T1& v1,
-                                  const T2& v2,
-                                  const T3& v3) {
-  if (pred(v1, v2, v3)) return AssertionSuccess();
-
-  return AssertionFailure() << pred_text << "("
-                            << e1 << ", "
-                            << e2 << ", "
-                            << e3 << ") evaluates to false, where"
-                            << "\n" << e1 << " evaluates to " << v1
-                            << "\n" << e2 << " evaluates to " << v2
-                            << "\n" << e3 << " evaluates to " << v3;
-}
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT3.
-// Don't use this in your code.
-#define GTEST_PRED_FORMAT3_(pred_format, v1, v2, v3, on_failure)\
-  GTEST_ASSERT_(pred_format(#v1, #v2, #v3, v1, v2, v3), \
-                on_failure)
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED3.  Don't use
-// this in your code.
-#define GTEST_PRED3_(pred, v1, v2, v3, on_failure)\
-  GTEST_ASSERT_(::testing::AssertPred3Helper(#pred, \
-                                             #v1, \
-                                             #v2, \
-                                             #v3, \
-                                             pred, \
-                                             v1, \
-                                             v2, \
-                                             v3), on_failure)
-
-// Ternary predicate assertion macros.
-#define EXPECT_PRED_FORMAT3(pred_format, v1, v2, v3) \
-  GTEST_PRED_FORMAT3_(pred_format, v1, v2, v3, GTEST_NONFATAL_FAILURE_)
-#define EXPECT_PRED3(pred, v1, v2, v3) \
-  GTEST_PRED3_(pred, v1, v2, v3, GTEST_NONFATAL_FAILURE_)
-#define ASSERT_PRED_FORMAT3(pred_format, v1, v2, v3) \
-  GTEST_PRED_FORMAT3_(pred_format, v1, v2, v3, GTEST_FATAL_FAILURE_)
-#define ASSERT_PRED3(pred, v1, v2, v3) \
-  GTEST_PRED3_(pred, v1, v2, v3, GTEST_FATAL_FAILURE_)
-
-
-
-// Helper function for implementing {EXPECT|ASSERT}_PRED4.  Don't use
-// this in your code.
-template 
-AssertionResult AssertPred4Helper(const char* pred_text,
-                                  const char* e1,
-                                  const char* e2,
-                                  const char* e3,
-                                  const char* e4,
-                                  Pred pred,
-                                  const T1& v1,
-                                  const T2& v2,
-                                  const T3& v3,
-                                  const T4& v4) {
-  if (pred(v1, v2, v3, v4)) return AssertionSuccess();
-
-  return AssertionFailure() << pred_text << "("
-                            << e1 << ", "
-                            << e2 << ", "
-                            << e3 << ", "
-                            << e4 << ") evaluates to false, where"
-                            << "\n" << e1 << " evaluates to " << v1
-                            << "\n" << e2 << " evaluates to " << v2
-                            << "\n" << e3 << " evaluates to " << v3
-                            << "\n" << e4 << " evaluates to " << v4;
-}
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT4.
-// Don't use this in your code.
-#define GTEST_PRED_FORMAT4_(pred_format, v1, v2, v3, v4, on_failure)\
-  GTEST_ASSERT_(pred_format(#v1, #v2, #v3, #v4, v1, v2, v3, v4), \
-                on_failure)
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED4.  Don't use
-// this in your code.
-#define GTEST_PRED4_(pred, v1, v2, v3, v4, on_failure)\
-  GTEST_ASSERT_(::testing::AssertPred4Helper(#pred, \
-                                             #v1, \
-                                             #v2, \
-                                             #v3, \
-                                             #v4, \
-                                             pred, \
-                                             v1, \
-                                             v2, \
-                                             v3, \
-                                             v4), on_failure)
-
-// 4-ary predicate assertion macros.
-#define EXPECT_PRED_FORMAT4(pred_format, v1, v2, v3, v4) \
-  GTEST_PRED_FORMAT4_(pred_format, v1, v2, v3, v4, GTEST_NONFATAL_FAILURE_)
-#define EXPECT_PRED4(pred, v1, v2, v3, v4) \
-  GTEST_PRED4_(pred, v1, v2, v3, v4, GTEST_NONFATAL_FAILURE_)
-#define ASSERT_PRED_FORMAT4(pred_format, v1, v2, v3, v4) \
-  GTEST_PRED_FORMAT4_(pred_format, v1, v2, v3, v4, GTEST_FATAL_FAILURE_)
-#define ASSERT_PRED4(pred, v1, v2, v3, v4) \
-  GTEST_PRED4_(pred, v1, v2, v3, v4, GTEST_FATAL_FAILURE_)
-
-
-
-// Helper function for implementing {EXPECT|ASSERT}_PRED5.  Don't use
-// this in your code.
-template 
-AssertionResult AssertPred5Helper(const char* pred_text,
-                                  const char* e1,
-                                  const char* e2,
-                                  const char* e3,
-                                  const char* e4,
-                                  const char* e5,
-                                  Pred pred,
-                                  const T1& v1,
-                                  const T2& v2,
-                                  const T3& v3,
-                                  const T4& v4,
-                                  const T5& v5) {
-  if (pred(v1, v2, v3, v4, v5)) return AssertionSuccess();
-
-  return AssertionFailure() << pred_text << "("
-                            << e1 << ", "
-                            << e2 << ", "
-                            << e3 << ", "
-                            << e4 << ", "
-                            << e5 << ") evaluates to false, where"
-                            << "\n" << e1 << " evaluates to " << v1
-                            << "\n" << e2 << " evaluates to " << v2
-                            << "\n" << e3 << " evaluates to " << v3
-                            << "\n" << e4 << " evaluates to " << v4
-                            << "\n" << e5 << " evaluates to " << v5;
-}
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED_FORMAT5.
-// Don't use this in your code.
-#define GTEST_PRED_FORMAT5_(pred_format, v1, v2, v3, v4, v5, on_failure)\
-  GTEST_ASSERT_(pred_format(#v1, #v2, #v3, #v4, #v5, v1, v2, v3, v4, v5), \
-                on_failure)
-
-// Internal macro for implementing {EXPECT|ASSERT}_PRED5.  Don't use
-// this in your code.
-#define GTEST_PRED5_(pred, v1, v2, v3, v4, v5, on_failure)\
-  GTEST_ASSERT_(::testing::AssertPred5Helper(#pred, \
-                                             #v1, \
-                                             #v2, \
-                                             #v3, \
-                                             #v4, \
-                                             #v5, \
-                                             pred, \
-                                             v1, \
-                                             v2, \
-                                             v3, \
-                                             v4, \
-                                             v5), on_failure)
-
-// 5-ary predicate assertion macros.
-#define EXPECT_PRED_FORMAT5(pred_format, v1, v2, v3, v4, v5) \
-  GTEST_PRED_FORMAT5_(pred_format, v1, v2, v3, v4, v5, GTEST_NONFATAL_FAILURE_)
-#define EXPECT_PRED5(pred, v1, v2, v3, v4, v5) \
-  GTEST_PRED5_(pred, v1, v2, v3, v4, v5, GTEST_NONFATAL_FAILURE_)
-#define ASSERT_PRED_FORMAT5(pred_format, v1, v2, v3, v4, v5) \
-  GTEST_PRED_FORMAT5_(pred_format, v1, v2, v3, v4, v5, GTEST_FATAL_FAILURE_)
-#define ASSERT_PRED5(pred, v1, v2, v3, v4, v5) \
-  GTEST_PRED5_(pred, v1, v2, v3, v4, v5, GTEST_FATAL_FAILURE_)
-
-
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_PRED_IMPL_H_
-
-// Macros for testing equalities and inequalities.
-//
-//    * {ASSERT|EXPECT}_EQ(expected, actual): Tests that expected == actual
-//    * {ASSERT|EXPECT}_NE(v1, v2):           Tests that v1 != v2
-//    * {ASSERT|EXPECT}_LT(v1, v2):           Tests that v1 < v2
-//    * {ASSERT|EXPECT}_LE(v1, v2):           Tests that v1 <= v2
-//    * {ASSERT|EXPECT}_GT(v1, v2):           Tests that v1 > v2
-//    * {ASSERT|EXPECT}_GE(v1, v2):           Tests that v1 >= v2
-//
-// When they are not, Google Test prints both the tested expressions and
-// their actual values.  The values must be compatible built-in types,
-// or you will get a compiler error.  By "compatible" we mean that the
-// values can be compared by the respective operator.
-//
-// Note:
-//
-//   1. It is possible to make a user-defined type work with
-//   {ASSERT|EXPECT}_??(), but that requires overloading the
-//   comparison operators and is thus discouraged by the Google C++
-//   Usage Guide.  Therefore, you are advised to use the
-//   {ASSERT|EXPECT}_TRUE() macro to assert that two objects are
-//   equal.
-//
-//   2. The {ASSERT|EXPECT}_??() macros do pointer comparisons on
-//   pointers (in particular, C strings).  Therefore, if you use it
-//   with two C strings, you are testing how their locations in memory
-//   are related, not how their content is related.  To compare two C
-//   strings by content, use {ASSERT|EXPECT}_STR*().
-//
-//   3. {ASSERT|EXPECT}_EQ(expected, actual) is preferred to
-//   {ASSERT|EXPECT}_TRUE(expected == actual), as the former tells you
-//   what the actual value is when it fails, and similarly for the
-//   other comparisons.
-//
-//   4. Do not depend on the order in which {ASSERT|EXPECT}_??()
-//   evaluate their arguments, which is undefined.
-//
-//   5. These macros evaluate their arguments exactly once.
-//
-// Examples:
-//
-//   EXPECT_NE(5, Foo());
-//   EXPECT_EQ(NULL, a_pointer);
-//   ASSERT_LT(i, array_size);
-//   ASSERT_GT(records.size(), 0) << "There is no record left.";
-
-#define EXPECT_EQ(expected, actual) \
-  EXPECT_PRED_FORMAT2(::testing::internal:: \
-                      EqHelper::Compare, \
-                      expected, actual)
-#define EXPECT_NE(expected, actual) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperNE, expected, actual)
-#define EXPECT_LE(val1, val2) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperLE, val1, val2)
-#define EXPECT_LT(val1, val2) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperLT, val1, val2)
-#define EXPECT_GE(val1, val2) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperGE, val1, val2)
-#define EXPECT_GT(val1, val2) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperGT, val1, val2)
-
-#define GTEST_ASSERT_EQ(expected, actual) \
-  ASSERT_PRED_FORMAT2(::testing::internal:: \
-                      EqHelper::Compare, \
-                      expected, actual)
-#define GTEST_ASSERT_NE(val1, val2) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperNE, val1, val2)
-#define GTEST_ASSERT_LE(val1, val2) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperLE, val1, val2)
-#define GTEST_ASSERT_LT(val1, val2) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperLT, val1, val2)
-#define GTEST_ASSERT_GE(val1, val2) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperGE, val1, val2)
-#define GTEST_ASSERT_GT(val1, val2) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperGT, val1, val2)
-
-// Define macro GTEST_DONT_DEFINE_ASSERT_XY to 1 to omit the definition of
-// ASSERT_XY(), which clashes with some users' own code.
-
-#if !GTEST_DONT_DEFINE_ASSERT_EQ
-# define ASSERT_EQ(val1, val2) GTEST_ASSERT_EQ(val1, val2)
-#endif
-
-#if !GTEST_DONT_DEFINE_ASSERT_NE
-# define ASSERT_NE(val1, val2) GTEST_ASSERT_NE(val1, val2)
-#endif
-
-#if !GTEST_DONT_DEFINE_ASSERT_LE
-# define ASSERT_LE(val1, val2) GTEST_ASSERT_LE(val1, val2)
-#endif
-
-#if !GTEST_DONT_DEFINE_ASSERT_LT
-# define ASSERT_LT(val1, val2) GTEST_ASSERT_LT(val1, val2)
-#endif
-
-#if !GTEST_DONT_DEFINE_ASSERT_GE
-# define ASSERT_GE(val1, val2) GTEST_ASSERT_GE(val1, val2)
-#endif
-
-#if !GTEST_DONT_DEFINE_ASSERT_GT
-# define ASSERT_GT(val1, val2) GTEST_ASSERT_GT(val1, val2)
-#endif
-
-// C-string Comparisons.  All tests treat NULL and any non-NULL string
-// as different.  Two NULLs are equal.
-//
-//    * {ASSERT|EXPECT}_STREQ(s1, s2):     Tests that s1 == s2
-//    * {ASSERT|EXPECT}_STRNE(s1, s2):     Tests that s1 != s2
-//    * {ASSERT|EXPECT}_STRCASEEQ(s1, s2): Tests that s1 == s2, ignoring case
-//    * {ASSERT|EXPECT}_STRCASENE(s1, s2): Tests that s1 != s2, ignoring case
-//
-// For wide or narrow string objects, you can use the
-// {ASSERT|EXPECT}_??() macros.
-//
-// Don't depend on the order in which the arguments are evaluated,
-// which is undefined.
-//
-// These macros evaluate their arguments exactly once.
-
-#define EXPECT_STREQ(expected, actual) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTREQ, expected, actual)
-#define EXPECT_STRNE(s1, s2) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTRNE, s1, s2)
-#define EXPECT_STRCASEEQ(expected, actual) \
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASEEQ, expected, actual)
-#define EXPECT_STRCASENE(s1, s2)\
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASENE, s1, s2)
-
-#define ASSERT_STREQ(expected, actual) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTREQ, expected, actual)
-#define ASSERT_STRNE(s1, s2) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTRNE, s1, s2)
-#define ASSERT_STRCASEEQ(expected, actual) \
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASEEQ, expected, actual)
-#define ASSERT_STRCASENE(s1, s2)\
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperSTRCASENE, s1, s2)
-
-// Macros for comparing floating-point numbers.
-//
-//    * {ASSERT|EXPECT}_FLOAT_EQ(expected, actual):
-//         Tests that two float values are almost equal.
-//    * {ASSERT|EXPECT}_DOUBLE_EQ(expected, actual):
-//         Tests that two double values are almost equal.
-//    * {ASSERT|EXPECT}_NEAR(v1, v2, abs_error):
-//         Tests that v1 and v2 are within the given distance to each other.
-//
-// Google Test uses ULP-based comparison to automatically pick a default
-// error bound that is appropriate for the operands.  See the
-// FloatingPoint template class in gtest-internal.h if you are
-// interested in the implementation details.
-
-#define EXPECT_FLOAT_EQ(expected, actual)\
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
-                      expected, actual)
-
-#define EXPECT_DOUBLE_EQ(expected, actual)\
-  EXPECT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
-                      expected, actual)
-
-#define ASSERT_FLOAT_EQ(expected, actual)\
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
-                      expected, actual)
-
-#define ASSERT_DOUBLE_EQ(expected, actual)\
-  ASSERT_PRED_FORMAT2(::testing::internal::CmpHelperFloatingPointEQ, \
-                      expected, actual)
-
-#define EXPECT_NEAR(val1, val2, abs_error)\
-  EXPECT_PRED_FORMAT3(::testing::internal::DoubleNearPredFormat, \
-                      val1, val2, abs_error)
-
-#define ASSERT_NEAR(val1, val2, abs_error)\
-  ASSERT_PRED_FORMAT3(::testing::internal::DoubleNearPredFormat, \
-                      val1, val2, abs_error)
-
-// These predicate format functions work on floating-point values, and
-// can be used in {ASSERT|EXPECT}_PRED_FORMAT2*(), e.g.
-//
-//   EXPECT_PRED_FORMAT2(testing::DoubleLE, Foo(), 5.0);
-
-// Asserts that val1 is less than, or almost equal to, val2.  Fails
-// otherwise.  In particular, it fails if either val1 or val2 is NaN.
-GTEST_API_ AssertionResult FloatLE(const char* expr1, const char* expr2,
-                                   float val1, float val2);
-GTEST_API_ AssertionResult DoubleLE(const char* expr1, const char* expr2,
-                                    double val1, double val2);
-
-
-#if GTEST_OS_WINDOWS
-
-// Macros that test for HRESULT failure and success, these are only useful
-// on Windows, and rely on Windows SDK macros and APIs to compile.
-//
-//    * {ASSERT|EXPECT}_HRESULT_{SUCCEEDED|FAILED}(expr)
-//
-// When expr unexpectedly fails or succeeds, Google Test prints the
-// expected result and the actual result with both a human-readable
-// string representation of the error, if available, as well as the
-// hex result code.
-# define EXPECT_HRESULT_SUCCEEDED(expr) \
-    EXPECT_PRED_FORMAT1(::testing::internal::IsHRESULTSuccess, (expr))
-
-# define ASSERT_HRESULT_SUCCEEDED(expr) \
-    ASSERT_PRED_FORMAT1(::testing::internal::IsHRESULTSuccess, (expr))
-
-# define EXPECT_HRESULT_FAILED(expr) \
-    EXPECT_PRED_FORMAT1(::testing::internal::IsHRESULTFailure, (expr))
-
-# define ASSERT_HRESULT_FAILED(expr) \
-    ASSERT_PRED_FORMAT1(::testing::internal::IsHRESULTFailure, (expr))
-
-#endif  // GTEST_OS_WINDOWS
-
-// Macros that execute statement and check that it doesn't generate new fatal
-// failures in the current thread.
-//
-//   * {ASSERT|EXPECT}_NO_FATAL_FAILURE(statement);
-//
-// Examples:
-//
-//   EXPECT_NO_FATAL_FAILURE(Process());
-//   ASSERT_NO_FATAL_FAILURE(Process()) << "Process() failed";
-//
-#define ASSERT_NO_FATAL_FAILURE(statement) \
-    GTEST_TEST_NO_FATAL_FAILURE_(statement, GTEST_FATAL_FAILURE_)
-#define EXPECT_NO_FATAL_FAILURE(statement) \
-    GTEST_TEST_NO_FATAL_FAILURE_(statement, GTEST_NONFATAL_FAILURE_)
-
-// Causes a trace (including the source file path, the current line
-// number, and the given message) to be included in every test failure
-// message generated by code in the current scope.  The effect is
-// undone when the control leaves the current scope.
-//
-// The message argument can be anything streamable to std::ostream.
-//
-// In the implementation, we include the current line number as part
-// of the dummy variable name, thus allowing multiple SCOPED_TRACE()s
-// to appear in the same block - as long as they are on different
-// lines.
-#define SCOPED_TRACE(message) \
-  ::testing::internal::ScopedTrace GTEST_CONCAT_TOKEN_(gtest_trace_, __LINE__)(\
-    __FILE__, __LINE__, ::testing::Message() << (message))
-
-// Compile-time assertion for type equality.
-// StaticAssertTypeEq() compiles iff type1 and type2 are
-// the same type.  The value it returns is not interesting.
-//
-// Instead of making StaticAssertTypeEq a class template, we make it a
-// function template that invokes a helper class template.  This
-// prevents a user from misusing StaticAssertTypeEq by
-// defining objects of that type.
-//
-// CAVEAT:
-//
-// When used inside a method of a class template,
-// StaticAssertTypeEq() is effective ONLY IF the method is
-// instantiated.  For example, given:
-//
-//   template  class Foo {
-//    public:
-//     void Bar() { testing::StaticAssertTypeEq(); }
-//   };
-//
-// the code:
-//
-//   void Test1() { Foo foo; }
-//
-// will NOT generate a compiler error, as Foo::Bar() is never
-// actually instantiated.  Instead, you need:
-//
-//   void Test2() { Foo foo; foo.Bar(); }
-//
-// to cause a compiler error.
-template 
-bool StaticAssertTypeEq() {
-  (void)internal::StaticAssertTypeEqHelper();
-  return true;
-}
-
-// Defines a test.
-//
-// The first parameter is the name of the test case, and the second
-// parameter is the name of the test within the test case.
-//
-// The convention is to end the test case name with "Test".  For
-// example, a test case for the Foo class can be named FooTest.
-//
-// The user should put his test code between braces after using this
-// macro.  Example:
-//
-//   TEST(FooTest, InitializesCorrectly) {
-//     Foo foo;
-//     EXPECT_TRUE(foo.StatusIsOK());
-//   }
-
-// Note that we call GetTestTypeId() instead of GetTypeId<
-// ::testing::Test>() here to get the type ID of testing::Test.  This
-// is to work around a suspected linker bug when using Google Test as
-// a framework on Mac OS X.  The bug causes GetTypeId<
-// ::testing::Test>() to return different values depending on whether
-// the call is from the Google Test framework itself or from user test
-// code.  GetTestTypeId() is guaranteed to always return the same
-// value, as it always calls GetTypeId<>() from the Google Test
-// framework.
-#define GTEST_TEST(test_case_name, test_name)\
-  GTEST_TEST_(test_case_name, test_name, \
-              ::testing::Test, ::testing::internal::GetTestTypeId())
-
-// Define this macro to 1 to omit the definition of TEST(), which
-// is a generic name and clashes with some other libraries.
-#if !GTEST_DONT_DEFINE_TEST
-# define TEST(test_case_name, test_name) GTEST_TEST(test_case_name, test_name)
-#endif
-
-// Defines a test that uses a test fixture.
-//
-// The first parameter is the name of the test fixture class, which
-// also doubles as the test case name.  The second parameter is the
-// name of the test within the test case.
-//
-// A test fixture class must be declared earlier.  The user should put
-// his test code between braces after using this macro.  Example:
-//
-//   class FooTest : public testing::Test {
-//    protected:
-//     virtual void SetUp() { b_.AddElement(3); }
-//
-//     Foo a_;
-//     Foo b_;
-//   };
-//
-//   TEST_F(FooTest, InitializesCorrectly) {
-//     EXPECT_TRUE(a_.StatusIsOK());
-//   }
-//
-//   TEST_F(FooTest, ReturnsElementCountCorrectly) {
-//     EXPECT_EQ(0, a_.size());
-//     EXPECT_EQ(1, b_.size());
-//   }
-
-#define TEST_F(test_fixture, test_name)\
-  GTEST_TEST_(test_fixture, test_name, test_fixture, \
-              ::testing::internal::GetTypeId())
-
-}  // namespace testing
-
-// Use this function in main() to run all tests.  It returns 0 if all
-// tests are successful, or 1 otherwise.
-//
-// RUN_ALL_TESTS() should be invoked after the command line has been
-// parsed by InitGoogleTest().
-//
-// This function was formerly a macro; thus, it is in the global
-// namespace and has an all-caps name.
-int RUN_ALL_TESTS() GTEST_MUST_USE_RESULT_;
-
-inline int RUN_ALL_TESTS() {
-  return ::testing::UnitTest::GetInstance()->Run();
-}
-
-#endif  // GTEST_INCLUDE_GTEST_GTEST_H_

From 408d9d99a9464c80e4af32834b0873a8a567ac7a Mon Sep 17 00:00:00 2001
From: Christoph Junghans 
Date: Mon, 31 Jul 2017 11:35:41 -0600
Subject: [PATCH 350/439] cmake: improve some error messages

---
 cmake/CMakeLists.txt | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index d691386c05..59a2cc1f7b 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -179,7 +179,7 @@ if(ENABLE_PYTHON)
   endif()
   install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR})
   if(NOT BUILD_SHARED_LIBS)
-    message(FATAL_ERROR "Python package need lammps to be build shared, -DBUILD_SHARED_LIBS=ON")
+    message(FATAL_ERROR "Python package need lammps to be build shared, use -DBUILD_SHARED_LIBS=ON")
   endif()
 endif()
 
@@ -451,7 +451,7 @@ if(ENABLE_GPU)
     find_package(CUDA REQUIRED)
     find_program(BIN2C bin2c)
     if(NOT BIN2C)
-      message(FATAL_ERROR "Couldn't find bin2c")
+      message(FATAL_ERROR "Couldn't find bin2c, use -DBIN2C helping cmake to find it.")
     endif()
     include_directories(${CUDA_INCLUDE_DIRS})
     list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
@@ -522,7 +522,7 @@ if(INSTALL_LIB)
   install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
   install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 elseif(BUILD_SHARED_LIBS)
-  message(FATAL_ERROR "Shared library has to be installed, use -DBUILD_SHARED_LIBS=ON to install lammps with a library")
+  message(FATAL_ERROR "Shared library has to be installed, use -DINSTALL_LIB=ON to install lammps with a library")
 endif()
 
 add_executable(lmp ${LMP_SOURCES})

From 72f50c91ee01cf7744ba14ae320d4c7ac09e991a Mon Sep 17 00:00:00 2001
From: Richard Berger 
Date: Mon, 31 Jul 2017 11:48:22 -0600
Subject: [PATCH 351/439] Add -DLAMMPS_EXCEPTIONS flag

---
 cmake/CMakeLists.txt | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index d691386c05..efc0eac5ca 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -69,6 +69,11 @@ add_definitions(-D${LAMMPS_SIZE_LIMIT})
 set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS")
 add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN})
 
+option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF)
+if(LAMMPS_EXCEPTIONS)
+  add_definitions(-DLAMMPS_EXCEPTIONS)
+endif()
+
 option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF)
 
 option(ENABLE_TESTING "Enable testing" OFF)

From 5cd1dc93dc5956a89a1ba42858c69abc84488958 Mon Sep 17 00:00:00 2001
From: Stan Moore 
Date: Mon, 31 Jul 2017 15:32:20 -0600
Subject: [PATCH 352/439] Revert 7edb294b447c62d3d2dbd4f9df984fb8d14f9a7c
 temporarily

---
 src/KOKKOS/comm_kokkos.cpp | 29 ++++++++++++++++++-----------
 1 file changed, 18 insertions(+), 11 deletions(-)

diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index adc8da501c..2b19908396 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -472,6 +472,8 @@ void CommKokkos::exchange_device()
     subhi = domain->subhi_lamda;
   }
 
+  atomKK->sync(ExecutionSpaceFromDevice::space,ALL_MASK);
+
   // loop over dimensions
   for (int dim = 0; dim < 3; dim++) {
 
@@ -600,6 +602,8 @@ void CommKokkos::exchange_device()
 
   }
 
+  atomKK->modified(ExecutionSpaceFromDevice::space,ALL_MASK);
+
   if (atom->firstgroupname) {
     /* this is not yet implemented with Kokkos */
     atomKK->sync(Host,ALL_MASK);
@@ -700,8 +704,8 @@ void CommKokkos::borders_device() {
   AtomVecKokkos *avec = (AtomVecKokkos *) atom->avec;
 
   ExecutionSpace exec_space = ExecutionSpaceFromDevice::space;
-  k_sendlist.sync();
-  atomKK->sync(exec_space,X_MASK);
+  k_sendlist.modify();
+  atomKK->sync(exec_space,ALL_MASK);
 
   // do swaps over all 3 dimensions
 
@@ -750,10 +754,12 @@ void CommKokkos::borders_device() {
       if (sendflag) {
         if (!bordergroup || ineed >= 2) {
           if (style == SINGLE) {
-            DAT::tdual_int_1d total_send("TS",1);
+            typename ArrayTypes::tdual_int_1d total_send("TS",1);
             total_send.h_view(0) = 0;
-            total_send.template modify();
-            total_send.template sync();
+            if(exec_space == Device) {
+              total_send.template modify();
+              total_send.template sync();
+            }
 
             BuildBorderListFunctor f(atomKK->k_x,k_sendlist,
                 total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]);
@@ -767,17 +773,16 @@ void CommKokkos::borders_device() {
             if(total_send.h_view(0) >= maxsendlist[iswap]) {
               grow_list(iswap,total_send.h_view(0));
               k_sendlist.modify();
-
               total_send.h_view(0) = 0;
-              total_send.template modify();
-              total_send.template sync();
-
+              if(exec_space == Device) {
+                total_send.template modify();
+                total_send.template sync();
+              }
               BuildBorderListFunctor f(atomKK->k_x,k_sendlist,
                   total_send,nfirst,nlast,dim,lo,hi,iswap,maxsendlist[iswap]);
               Kokkos::TeamPolicy config((nlast-nfirst+127)/128,128);
               Kokkos::parallel_for(config,f);
               DeviceType::fence();
-
               total_send.template modify();
               total_send.template sync();
             }
@@ -904,7 +909,9 @@ void CommKokkos::borders_device() {
 
   // reset global->local map
 
-  k_sendlist.template modify();
+  if (exec_space == Host) k_sendlist.sync();
+  atomKK->modified(exec_space,ALL_MASK);
+  DeviceType::fence();
   atomKK->sync(Host,TAG_MASK);
   if (map_style) atom->map_set();
 }

From 8a7a831bd6c08bfa3016c05bf23de354b8d120de Mon Sep 17 00:00:00 2001
From: Stan Moore 
Date: Tue, 8 Aug 2017 12:57:22 -0600
Subject: [PATCH 353/439] Remove redundant check in Makefile.kokkos

---
 lib/kokkos/Makefile.kokkos | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index acb6c36134..d2967cf9a3 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -87,12 +87,6 @@ ifneq ($(MPICH_CXX),)
 endif
 KOKKOS_INTERNAL_COMPILER_CLANG       := $(strip $(shell $(CXX) --version       2>&1 | grep clang               | wc -l))
 KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version       2>&1 | grep "apple-darwin"      | wc -l))
-ifneq ($(OMPI_CXX),)
-  KOKKOS_INTERNAL_COMPILER_NVCC  := $(strip $(shell $(OMPI_CXX) --version   2>&1 | grep "nvcc" | wc -l))
-endif
-ifneq ($(MPICH_CXX),)
-  KOKKOS_INTERNAL_COMPILER_NVCC  := $(strip $(shell $(MPICH_CXX) --version  2>&1 | grep "nvcc" | wc -l))
-endif
 
 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 2)
   KOKKOS_INTERNAL_COMPILER_CLANG = 1

From 3e9b41c6b74d7f72bb8326e5933420ec9d6dd736 Mon Sep 17 00:00:00 2001
From: Trung Nguyen 
Date: Wed, 9 Aug 2017 10:05:14 -0500
Subject: [PATCH 354/439] Added references to GPU package citations

---
 src/GPU/fix_gpu.cpp | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 22ec8dde3b..87db73bd12 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -71,6 +71,22 @@ static const char cite_gpu_package[] =
   " year =    2013,\n"
   " volume =  184,\n"
   " pages =   {2785--2793}\n"
+  "}\n\n"
+  "@Article{Trung15,\n"
+  " author = {T. D. Nguyen, S. J. Plimpton},\n"
+  " title = {Accelerating dissipative particle dynamics simulations for soft matter systems},\n"
+  " journal = {Comput.~Mater.~Sci.},\n"
+  " year =    2015,\n"
+  " volume =  100,\n"
+  " pages =   {173--180}\n"
+  "}\n\n"
+  "@Article{Trung17,\n"
+  " author = {T. D. Nguyen},\n"
+  " title = {GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations},\n"
+  " journal = {Comp.~Phys.~Comm.},\n"
+  " year =    2017,\n"
+  " volume =  212,\n"
+  " pages =   {113--122}\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */

From da01be7c1857c0eff27a61036c7dffeef747079b Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin 
Date: Thu, 10 Aug 2017 09:22:53 -0400
Subject: [PATCH 355/439] More robust change from initial to target restraint
 centers in Colvars

---
 doc/src/PDF/colvars-refman-lammps.pdf         | Bin 570332 -> 570258 bytes
 lib/colvars/README                            |   6 +-
 lib/colvars/colvar.h                          |   7 +-
 lib/colvars/colvaratoms.h                     |   7 +-
 lib/colvars/colvarbias.cpp                    |   1 +
 lib/colvars/colvarbias.h                      |   6 +-
 lib/colvars/colvarbias_restraint.cpp          | 157 ++++++++++--------
 lib/colvars/colvarbias_restraint.h            |  11 +-
 lib/colvars/colvarcomp.h                      |   8 +-
 lib/colvars/colvardeps.cpp                    |  12 +-
 lib/colvars/colvardeps.h                      |   3 +-
 lib/colvars/colvars_version.h                 |   4 +-
 lib/colvars/colvarscript.cpp                  |   2 +-
 lib/colvars/colvartypes.cpp                   |  32 +++-
 lib/colvars/colvartypes.h                     |  10 --
 lib/colvars/colvarvalue.cpp                   |  44 +++++
 lib/colvars/colvarvalue.h                     |  18 +-
 src/USER-COLVARS/colvarproxy_lammps_version.h |   2 +-
 18 files changed, 217 insertions(+), 113 deletions(-)

diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf
index a14d93cd69e7a2aced22919a7755d66714405d47..ad15752107cc006471cc4b3e7a400aa1658f26e2 100644
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diff --git a/lib/colvars/README b/lib/colvars/README
index ce1d319974..5df9612dfa 100644
--- a/lib/colvars/README
+++ b/lib/colvars/README
@@ -32,7 +32,7 @@ where Makefile.g++ uses the GNU C++ compiler and is a good template to start.
 
 **Optional**: if you use the Install.py script provided in this folder, you
 can give the machine name as the '-m' argument.  This can be the suffix of one
-of the files from either this folder, or from src/MAKE.
+of the files from either this folder, or from src/MAKE/MACHINES.
 *This is only supported by the Install.py within the lib/colvars folder*.
 
 When you are done building this library, two files should
@@ -53,10 +53,10 @@ settings in Makefile.common should work.
 For the reference manual see:
   http://colvars.github.io/colvars-refman-lammps
 
-A copy of reference manual is also in:
+A copy of the reference manual is also in:
   doc/PDF/colvars-refman-lammps.pdf
 
-Also included is a Doxygen-based developer documentation:
+Also available is a Doxygen-based developer documentation:
   http://colvars.github.io/doxygen/html/
 
 The reference article is:
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index 6113e1678b..dfa9e093a5 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -88,7 +88,12 @@ public:
   static std::vector cv_features;
 
   /// \brief Implementation of the feature list accessor for colvar
-  std::vector &features() {
+  virtual const std::vector &features()
+  {
+    return cv_features;
+  }
+  virtual std::vector &modify_features()
+  {
     return cv_features;
   }
 
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index dba2890abc..6113fb38a9 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -206,7 +206,12 @@ public:
   static std::vector ag_features;
 
   /// \brief Implementation of the feature list accessor for atom group
-  virtual std::vector &features() {
+  virtual const std::vector &features()
+  {
+    return ag_features;
+  }
+  virtual std::vector &modify_features()
+  {
     return ag_features;
   }
 
diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp
index e437466be9..636727ca39 100644
--- a/lib/colvars/colvarbias.cpp
+++ b/lib/colvars/colvarbias.cpp
@@ -384,6 +384,7 @@ std::ostream & colvarbias::write_traj(std::ostream &os)
   os << " ";
   if (b_output_energy)
     os << " "
+       << std::setprecision(cvm::en_prec) << std::setw(cvm::en_width)
        << bias_energy;
   return os;
 }
diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h
index 205e761cfc..a147cd3210 100644
--- a/lib/colvars/colvarbias.h
+++ b/lib/colvars/colvarbias.h
@@ -175,7 +175,11 @@ public:
   static std::vector cvb_features;
 
   /// \brief Implementation of the feature list accessor for colvarbias
-  virtual std::vector &features()
+  virtual const std::vector &features()
+  {
+    return cvb_features;
+  }
+  virtual std::vector &modify_features()
   {
     return cvb_features;
   }
diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp
index bb6d6164e5..6879190968 100644
--- a/lib/colvars/colvarbias_restraint.cpp
+++ b/lib/colvars/colvarbias_restraint.cpp
@@ -99,12 +99,9 @@ int colvarbias_restraint_centers::init(std::string const &conf)
   if (null_centers) {
     // try to initialize the restraint centers for the first time
     colvar_centers.resize(num_variables());
-    colvar_centers_raw.resize(num_variables());
     for (i = 0; i < num_variables(); i++) {
       colvar_centers[i].type(variables(i)->value());
       colvar_centers[i].reset();
-      colvar_centers_raw[i].type(variables(i)->value());
-      colvar_centers_raw[i].reset();
     }
   }
 
@@ -113,7 +110,6 @@ int colvarbias_restraint_centers::init(std::string const &conf)
       if (cvm::debug()) {
         cvm::log("colvarbias_restraint: parsing initial centers, i = "+cvm::to_str(i)+".\n");
       }
-      colvar_centers_raw[i] = colvar_centers[i];
       colvar_centers[i].apply_constraints();
     }
     null_centers = false;
@@ -141,8 +137,6 @@ int colvarbias_restraint_centers::change_configuration(std::string const &conf)
     for (size_t i = 0; i < num_variables(); i++) {
       colvar_centers[i].type(variables(i)->value());
       colvar_centers[i].apply_constraints();
-      colvar_centers_raw[i].type(variables(i)->value());
-      colvar_centers_raw[i] = colvar_centers[i];
     }
   }
   return COLVARS_OK;
@@ -232,7 +226,6 @@ int colvarbias_restraint_moving::set_state_params(std::string const &conf)
 {
   if (b_chg_centers || b_chg_force_k) {
     if (target_nstages) {
-      //    cvm::log ("Reading current stage from the restart.\n");
       if (!get_keyval(conf, "stage", stage))
         cvm::error("Error: current stage is missing from the restart.\n");
     }
@@ -265,100 +258,127 @@ int colvarbias_restraint_centers_moving::init(std::string const &conf)
 
   size_t i;
   if (get_keyval(conf, "targetCenters", target_centers, colvar_centers)) {
-    if (colvar_centers.size() != num_variables()) {
+    if (target_centers.size() != num_variables()) {
       cvm::error("Error: number of target centers does not match "
-                 "that of collective variables.\n");
+                 "that of collective variables.\n", INPUT_ERROR);
     }
     b_chg_centers = true;
     for (i = 0; i < target_centers.size(); i++) {
       target_centers[i].apply_constraints();
+      centers_incr.push_back(colvar_centers[i]);
+      centers_incr[i].reset();
     }
   }
 
   if (b_chg_centers) {
-    // parse moving restraint options
+    // parse moving schedule options
     colvarbias_restraint_moving::init(conf);
+    if (initial_centers.size() == 0) {
+      // One-time init
+      initial_centers = colvar_centers;
+    }
+    // Call to check that the definition is correct
+    for (i = 0; i < num_variables(); i++) {
+      colvarvalue const midpoint =
+        colvarvalue::interpolate(initial_centers[i],
+                                 target_centers[i],
+                                 0.5);
+    }
   } else {
     target_centers.clear();
     return COLVARS_OK;
   }
 
   get_keyval(conf, "outputCenters", b_output_centers, b_output_centers);
-  get_keyval(conf, "outputAccumulatedWork", b_output_acc_work, b_output_acc_work);
+  get_keyval(conf, "outputAccumulatedWork", b_output_acc_work,
+             b_output_acc_work); // TODO this conflicts with stages
 
   return COLVARS_OK;
 }
 
 
+int colvarbias_restraint_centers_moving::update_centers(cvm::real lambda)
+{
+  if (cvm::debug()) {
+    cvm::log("Updating centers for the restraint bias \""+
+             this->name+"\": "+cvm::to_str(colvar_centers)+".\n");
+  }
+  size_t i;
+  for (i = 0; i < num_variables(); i++) {
+    colvarvalue const c_new = colvarvalue::interpolate(initial_centers[i],
+                                                       target_centers[i],
+                                                       lambda);
+    centers_incr[i] = (c_new).dist2_grad(colvar_centers[i]);
+    colvar_centers[i] = c_new;
+    variables(i)->wrap(colvar_centers[i]);
+  }
+  if (cvm::debug()) {
+    cvm::log("New centers for the restraint bias \""+
+             this->name+"\": "+cvm::to_str(colvar_centers)+".\n");
+  }
+  return cvm::get_error();
+}
+
+
 int colvarbias_restraint_centers_moving::update()
 {
   if (b_chg_centers) {
 
-    if (cvm::debug()) {
-      cvm::log("Updating centers for the restraint bias \""+
-               this->name+"\": "+cvm::to_str(colvar_centers)+".\n");
-    }
-
-    if (!centers_incr.size()) {
-      // if this is the first calculation, calculate the advancement
-      // at each simulation step (or stage, if applicable)
-      // (take current stage into account: it can be non-zero
-      //  if we are restarting a staged calculation)
-      centers_incr.resize(num_variables());
-      for (size_t i = 0; i < num_variables(); i++) {
-        centers_incr[i].type(variables(i)->value());
-        centers_incr[i] = (target_centers[i] - colvar_centers_raw[i]) /
-          cvm::real( target_nstages ? (target_nstages - stage) :
-                     (target_nsteps - cvm::step_absolute()));
-      }
-      if (cvm::debug()) {
-        cvm::log("Center increment for the restraint bias \""+
-                 this->name+"\": "+cvm::to_str(centers_incr)+" at stage "+cvm::to_str(stage)+ ".\n");
-      }
-    }
-
     if (target_nstages) {
-      if ((cvm::step_relative() > 0)
-          && (cvm::step_absolute() % target_nsteps) == 0
-          && stage < target_nstages) {
-
-        for (size_t i = 0; i < num_variables(); i++) {
-          colvar_centers_raw[i] += centers_incr[i];
-          colvar_centers[i] = colvar_centers_raw[i];
-          variables(i)->wrap(colvar_centers[i]);
-          colvar_centers[i].apply_constraints();
+      // Staged update
+      if (stage <= target_nstages) {
+        if ((cvm::step_relative() > 0) &&
+            ((cvm::step_absolute() % target_nsteps) == 1)) {
+          cvm::real const lambda =
+            cvm::real(stage)/cvm::real(target_nstages);
+          update_centers(lambda);
+          stage++;
+          cvm::log("Moving restraint \"" + this->name +
+                   "\" stage " + cvm::to_str(stage) +
+                   " : setting centers to " + cvm::to_str(colvar_centers) +
+                   " at step " +  cvm::to_str(cvm::step_absolute()));
+        } else {
+          for (size_t i = 0; i < num_variables(); i++) {
+            centers_incr[i].reset();
+          }
         }
-        stage++;
-        cvm::log("Moving restraint \"" + this->name +
-                 "\" stage " + cvm::to_str(stage) +
-                 " : setting centers to " + cvm::to_str(colvar_centers) +
-                 " at step " +  cvm::to_str(cvm::step_absolute()));
       }
-    } else if ((cvm::step_relative() > 0) && (cvm::step_absolute() <= target_nsteps)) {
-      // move the restraint centers in the direction of the targets
-      // (slow growth)
+    } else {
+      // Continuous update
+      if (cvm::step_absolute() <= target_nsteps) {
+        cvm::real const lambda =
+          cvm::real(cvm::step_absolute())/cvm::real(target_nsteps);
+        update_centers(lambda);
+      } else {
+        for (size_t i = 0; i < num_variables(); i++) {
+          centers_incr[i].reset();
+        }
+      }
+    }
+
+    if (cvm::step_relative() == 0) {
       for (size_t i = 0; i < num_variables(); i++) {
-        colvar_centers_raw[i] += centers_incr[i];
-        colvar_centers[i] = colvar_centers_raw[i];
-        variables(i)->wrap(colvar_centers[i]);
-        colvar_centers[i].apply_constraints();
+        // finite differences are undefined when restarting
+        centers_incr[i].reset();
       }
     }
 
     if (cvm::debug()) {
-      cvm::log("New centers for the restraint bias \""+
-               this->name+"\": "+cvm::to_str(colvar_centers)+".\n");
+      cvm::log("Center increment for the restraint bias \""+
+               this->name+"\": "+cvm::to_str(centers_incr)+
+               " at stage "+cvm::to_str(stage)+ ".\n");
     }
   }
 
-  return COLVARS_OK;
+  return cvm::get_error();
 }
 
 
 int colvarbias_restraint_centers_moving::update_acc_work()
 {
   if (b_output_acc_work) {
-    if ((cvm::step_relative() > 0) || (cvm::step_absolute() == 0)) {
+    if ((cvm::step_relative() > 0) &&
+        (cvm::step_absolute() <= target_nsteps)) {
       for (size_t i = 0; i < num_variables(); i++) {
         // project forces on the calculated increments at this step
         acc_work += colvar_forces[i] * centers_incr[i];
@@ -383,13 +403,6 @@ std::string const colvarbias_restraint_centers_moving::get_state_params() const
          << colvar_centers[i];
     }
     os << "\n";
-    os << "centers_raw ";
-    for (i = 0; i < num_variables(); i++) {
-      os << " "
-         << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width)
-         << colvar_centers_raw[i];
-    }
-    os << "\n";
 
     if (b_output_acc_work) {
       os << "accumulatedWork "
@@ -398,7 +411,7 @@ std::string const colvarbias_restraint_centers_moving::get_state_params() const
     }
   }
 
-  return colvarbias_restraint_moving::get_state_params() + os.str();
+  return os.str();
 }
 
 
@@ -410,8 +423,6 @@ int colvarbias_restraint_centers_moving::set_state_params(std::string const &con
     //    cvm::log ("Reading the updated restraint centers from the restart.\n");
     if (!get_keyval(conf, "centers", colvar_centers))
       cvm::error("Error: restraint centers are missing from the restart.\n");
-    if (!get_keyval(conf, "centers_raw", colvar_centers_raw))
-      cvm::error("Error: \"raw\" restraint centers are missing from the restart.\n");
     if (b_output_acc_work) {
       if (!get_keyval(conf, "accumulatedWork", acc_work))
         cvm::error("Error: accumulatedWork is missing from the restart.\n");
@@ -609,7 +620,7 @@ std::string const colvarbias_restraint_k_moving::get_state_params() const
        << std::setprecision(cvm::en_prec)
        << std::setw(cvm::en_width) << force_k << "\n";
   }
-  return colvarbias_restraint_moving::get_state_params() + os.str();
+  return os.str();
 }
 
 
@@ -770,6 +781,7 @@ cvm::real colvarbias_restraint_harmonic::d_restraint_potential_dk(size_t i) cons
 std::string const colvarbias_restraint_harmonic::get_state_params() const
 {
   return colvarbias_restraint::get_state_params() +
+    colvarbias_restraint_moving::get_state_params() +
     colvarbias_restraint_centers_moving::get_state_params() +
     colvarbias_restraint_k_moving::get_state_params();
 }
@@ -779,6 +791,7 @@ int colvarbias_restraint_harmonic::set_state_params(std::string const &conf)
 {
   int error_code = COLVARS_OK;
   error_code |= colvarbias_restraint::set_state_params(conf);
+  error_code |= colvarbias_restraint_moving::set_state_params(conf);
   error_code |= colvarbias_restraint_centers_moving::set_state_params(conf);
   error_code |= colvarbias_restraint_k_moving::set_state_params(conf);
   return error_code;
@@ -1037,6 +1050,7 @@ cvm::real colvarbias_restraint_harmonic_walls::d_restraint_potential_dk(size_t i
 std::string const colvarbias_restraint_harmonic_walls::get_state_params() const
 {
   return colvarbias_restraint::get_state_params() +
+    colvarbias_restraint_moving::get_state_params() +
     colvarbias_restraint_k_moving::get_state_params();
 }
 
@@ -1045,6 +1059,7 @@ int colvarbias_restraint_harmonic_walls::set_state_params(std::string const &con
 {
   int error_code = COLVARS_OK;
   error_code |= colvarbias_restraint::set_state_params(conf);
+  error_code |= colvarbias_restraint_moving::set_state_params(conf);
   error_code |= colvarbias_restraint_k_moving::set_state_params(conf);
   return error_code;
 }
@@ -1164,6 +1179,7 @@ cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const
 std::string const colvarbias_restraint_linear::get_state_params() const
 {
   return colvarbias_restraint::get_state_params() +
+    colvarbias_restraint_moving::get_state_params() +
     colvarbias_restraint_centers_moving::get_state_params() +
     colvarbias_restraint_k_moving::get_state_params();
 }
@@ -1173,6 +1189,7 @@ int colvarbias_restraint_linear::set_state_params(std::string const &conf)
 {
   int error_code = COLVARS_OK;
   error_code |= colvarbias_restraint::set_state_params(conf);
+  error_code |= colvarbias_restraint_moving::set_state_params(conf);
   error_code |= colvarbias_restraint_centers_moving::set_state_params(conf);
   error_code |= colvarbias_restraint_k_moving::set_state_params(conf);
   return error_code;
diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h
index 98b967abdb..8c3a1537fc 100644
--- a/lib/colvars/colvarbias_restraint.h
+++ b/lib/colvars/colvarbias_restraint.h
@@ -74,9 +74,6 @@ protected:
 
   /// \brief Restraint centers
   std::vector colvar_centers;
-
-  /// \brief Restraint centers outside the domain of the colvars (no wrapping or constraints applied)
-  std::vector colvar_centers_raw;
 };
 
 
@@ -156,10 +153,16 @@ protected:
   /// \brief New restraint centers
   std::vector target_centers;
 
+  /// \brief Initial value of the restraint centers
+  std::vector initial_centers;
+
   /// \brief Amplitude of the restraint centers' increment at each step
-  /// (or stage) towards the new values (calculated from target_nsteps)
+  /// towards the new values (calculated from target_nsteps)
   std::vector centers_incr;
 
+  /// \brief Update the centers by interpolating between initial and target
+  virtual int update_centers(cvm::real lambda);
+
   /// Whether to write the current restraint centers to the trajectory file
   bool b_output_centers;
 
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index 2c865a166b..3c1ec2495c 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -132,9 +132,15 @@ public:
   static std::vector cvc_features;
 
   /// \brief Implementation of the feature list accessor for colvar
-  virtual std::vector &features() {
+  virtual const std::vector &features()
+  {
     return cvc_features;
   }
+  virtual std::vector &modify_features()
+  {
+    return cvc_features;
+  }
+
 
   /// \brief Obtain data needed for the calculation for the backend
   virtual void read_data();
diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp
index 5402836f53..8f241a6255 100644
--- a/lib/colvars/colvardeps.cpp
+++ b/lib/colvars/colvardeps.cpp
@@ -374,8 +374,8 @@ int colvardeps::decr_ref_count(int feature_id) {
 }
 
 void colvardeps::init_feature(int feature_id, const char *description, feature_type type) {
-  features()[feature_id]->description = description;
-  features()[feature_id]->type = type;
+  modify_features()[feature_id]->description = description;
+  modify_features()[feature_id]->type = type;
 }
 
 // Shorthand macros for describing dependencies
@@ -401,7 +401,7 @@ void colvardeps::init_cvb_requires() {
   int i;
   if (features().size() == 0) {
     for (i = 0; i < f_cvb_ntot; i++) {
-      features().push_back(new feature);
+      modify_features().push_back(new feature);
     }
 
     init_feature(f_cvb_active, "active", f_type_dynamic);
@@ -438,7 +438,7 @@ void colvardeps::init_cv_requires() {
   size_t i;
   if (features().size() == 0) {
     for (i = 0; i < f_cv_ntot; i++) {
-      features().push_back(new feature);
+      modify_features().push_back(new feature);
     }
 
     init_feature(f_cv_active, "active", f_type_dynamic);
@@ -554,7 +554,7 @@ void colvardeps::init_cvc_requires() {
   // Initialize static array once and for all
   if (features().size() == 0) {
     for (i = 0; i < colvardeps::f_cvc_ntot; i++) {
-      features().push_back(new feature);
+      modify_features().push_back(new feature);
     }
 
     init_feature(f_cvc_active, "active", f_type_dynamic);
@@ -633,7 +633,7 @@ void colvardeps::init_ag_requires() {
   // Initialize static array once and for all
   if (features().size() == 0) {
     for (i = 0; i < f_ag_ntot; i++) {
-      features().push_back(new feature);
+      modify_features().push_back(new feature);
     }
 
     init_feature(f_ag_active, "active", f_type_dynamic);
diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h
index b810a5fca1..dfb10d00e4 100644
--- a/lib/colvars/colvardeps.h
+++ b/lib/colvars/colvardeps.h
@@ -135,7 +135,8 @@ public:
   // with a non-static array
   // Intermediate classes (colvarbias and colvarcomp, which are also base classes)
   // implement this as virtual to allow overriding
-  virtual std::vector&features() = 0;
+  virtual const std::vector&features() = 0;
+  virtual std::vector&modify_features() = 0;
 
   void add_child(colvardeps *child);
 
diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h
index e544756428..312c0fd1a0 100644
--- a/lib/colvars/colvars_version.h
+++ b/lib/colvars/colvars_version.h
@@ -1,4 +1,5 @@
-#define COLVARS_VERSION "2017-07-15"
+#ifndef COLVARS_VERSION
+#define COLVARS_VERSION "2017-08-06"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars
@@ -6,3 +7,4 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
+#endif
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
index 5bb2faae24..89302a16a2 100644
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@@ -472,7 +472,7 @@ int colvarscript::proc_features(colvardeps *obj,
   }
 
   if ((subcmd == "get") || (subcmd == "set")) {
-    std::vector &features = obj->features();
+    std::vector const &features = obj->features();
     std::string const req_feature(obj_to_str(objv[3]));
     colvardeps::feature *f = NULL;
     int fid = 0;
diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp
index 5200d4d041..428fe1a4b1 100644
--- a/lib/colvars/colvartypes.cpp
+++ b/lib/colvars/colvartypes.cpp
@@ -19,6 +19,17 @@ bool      colvarmodule::rotation::monitor_crossings = false;
 cvm::real colvarmodule::rotation::crossing_threshold = 1.0E-02;
 
 
+/// Numerical recipes diagonalization
+static int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot);
+
+/// Eigenvector sort
+static int eigsrt(cvm::real *d, cvm::real **v);
+
+/// Transpose the matrix
+static int transpose(cvm::real **v);
+
+
+
 std::string cvm::rvector::to_simple_string() const
 {
   std::ostringstream os;
@@ -286,7 +297,12 @@ void colvarmodule::rotation::diagonalize_matrix(cvm::matrix2d &S,
 
   // diagonalize
   int jac_nrot = 0;
-  jacobi(S.c_array(), S_eigval.c_array(), S_eigvec.c_array(), &jac_nrot);
+  if (jacobi(S.c_array(), S_eigval.c_array(), S_eigvec.c_array(), &jac_nrot) !=
+      COLVARS_OK) {
+    cvm::error("Too many iterations in routine jacobi.\n"
+               "This is usually the result of an ill-defined set of atoms for "
+               "rotational alignment (RMSD, rotateReference, etc).\n");
+  }
   eigsrt(S_eigval.c_array(), S_eigvec.c_array());
   // jacobi saves eigenvectors by columns
   transpose(S_eigvec.c_array());
@@ -528,7 +544,7 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector co
 
 #define n 4
 
-void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot)
+int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot)
 {
   int j,iq,ip,i;
   cvm::real tresh,theta,tau,t,sm,s,h,g,c;
@@ -554,7 +570,7 @@ void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot)
         sm += std::fabs(a[ip][iq]);
     }
     if (sm == 0.0) {
-      return;
+      return COLVARS_OK;
     }
     if (i < 4)
       tresh=0.2*sm/(n*n);
@@ -606,10 +622,11 @@ void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot)
       z[ip]=0.0;
     }
   }
-  cvm::error("Too many iterations in routine jacobi.\n");
+  return COLVARS_ERROR;
 }
 
-void eigsrt(cvm::real *d, cvm::real **v)
+
+int eigsrt(cvm::real *d, cvm::real **v)
 {
   int k,j,i;
   cvm::real p;
@@ -628,9 +645,11 @@ void eigsrt(cvm::real *d, cvm::real **v)
       }
     }
   }
+  return COLVARS_OK;
 }
 
-void transpose(cvm::real **v)
+
+int transpose(cvm::real **v)
 {
   cvm::real p;
   int i,j;
@@ -641,6 +660,7 @@ void transpose(cvm::real **v)
       v[j][i]=p;
     }
   }
+  return COLVARS_OK;
 }
 
 #undef n
diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h
index 17c09a5095..fe3160eb4b 100644
--- a/lib/colvars/colvartypes.h
+++ b/lib/colvars/colvartypes.h
@@ -1020,16 +1020,6 @@ inline cvm::rvector operator * (cvm::rmatrix const &m,
 }
 
 
-/// Numerical recipes diagonalization
-void jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot);
-
-/// Eigenvector sort
-void eigsrt(cvm::real *d, cvm::real **v);
-
-/// Transpose the matrix
-void transpose(cvm::real **v);
-
-
 
 
 /// \brief 1-dimensional vector of real numbers with four components and
diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp
index 7b498be6d6..312d101603 100644
--- a/lib/colvars/colvarvalue.cpp
+++ b/lib/colvars/colvarvalue.cpp
@@ -570,6 +570,50 @@ colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const
 }
 
 
+/// Return the midpoint between x1 and x2, optionally weighted by lambda
+/// (which must be between 0.0 and 1.0)
+colvarvalue const colvarvalue::interpolate(colvarvalue const &x1,
+                                           colvarvalue const &x2,
+                                           cvm::real const lambda)
+{
+  colvarvalue::check_types(x1, x2);
+
+  if ((lambda < 0.0) || (lambda > 1.0)) {
+    cvm::error("Error: trying to interpolate between two colvarvalues with a "
+               "lamdba outside [0:1].\n", BUG_ERROR);
+  }
+
+  colvarvalue interp = ((1.0-lambda)*x1 + lambda*x2);
+  cvm::real const d2 = x1.dist2(x2);
+
+  switch (x1.type()) {
+  case colvarvalue::type_scalar:
+  case colvarvalue::type_3vector:
+  case colvarvalue::type_vector:
+  case colvarvalue::type_unit3vectorderiv:
+  case colvarvalue::type_quaternionderiv:
+    return interp;
+    break;
+  case colvarvalue::type_unit3vector:
+  case colvarvalue::type_quaternion:
+    if (interp.norm()/std::sqrt(d2) < 1.0e-6) {
+      cvm::error("Error: interpolation between "+cvm::to_str(x1)+" and "+
+                 cvm::to_str(x2)+" with lambda = "+cvm::to_str(lambda)+
+                 " is undefined: result = "+cvm::to_str(interp)+"\n",
+                 INPUT_ERROR);
+    }
+    interp.apply_constraints();
+    return interp;
+    break;
+  case colvarvalue::type_notset:
+  default:
+    x1.undef_op();
+    break;
+  }
+  return colvarvalue(colvarvalue::type_notset);
+}
+
+
 std::string colvarvalue::to_simple_string() const
 {
   switch (type()) {
diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h
index fce0e1a970..41759e92b0 100644
--- a/lib/colvars/colvarvalue.h
+++ b/lib/colvars/colvarvalue.h
@@ -193,6 +193,12 @@ public:
   /// Derivative with respect to this \link colvarvalue \endlink of the square distance
   colvarvalue dist2_grad(colvarvalue const &x2) const;
 
+  /// Return the midpoint between x1 and x2, optionally weighted by lambda
+  /// (which must be between 0.0 and 1.0)
+  static colvarvalue const interpolate(colvarvalue const &x1,
+                                       colvarvalue const &x2,
+                                       cvm::real const lambda = 0.5);
+
   /// Assignment operator (type of x is checked)
   colvarvalue & operator = (colvarvalue const &x);
 
@@ -285,10 +291,10 @@ public:
   cvm::real & operator [] (int const i);
 
   /// Ensure that the two types are the same within a binary operator
-  int static check_types(colvarvalue const &x1, colvarvalue const &x2);
+  static int check_types(colvarvalue const &x1, colvarvalue const &x2);
 
   /// Ensure that the two types are the same within an assignment, or that the left side is type_notset
-  int static check_types_assign(Type const &vt1, Type const &vt2);
+  static int check_types_assign(Type const &vt1, Type const &vt2);
 
   /// Undefined operation
   void undef_op() const;
@@ -317,14 +323,14 @@ public:
 
   /// \brief Optimized routine for the inner product of one collective
   /// variable with an array
-  void static inner_opt(colvarvalue const                        &x,
+  static void inner_opt(colvarvalue const                        &x,
                         std::vector::iterator       &xv,
                         std::vector::iterator const &xv_end,
                         std::vector::iterator         &result);
 
   /// \brief Optimized routine for the inner product of one collective
   /// variable with an array
-  void static inner_opt(colvarvalue const                        &x,
+  static void inner_opt(colvarvalue const                        &x,
                         std::list::iterator         &xv,
                         std::list::iterator const   &xv_end,
                         std::vector::iterator         &result);
@@ -332,14 +338,14 @@ public:
   /// \brief Optimized routine for the second order Legendre
   /// polynomial, (3cos^2(w)-1)/2, of one collective variable with an
   /// array
-  void static p2leg_opt(colvarvalue const                        &x,
+  static void p2leg_opt(colvarvalue const                        &x,
                         std::vector::iterator       &xv,
                         std::vector::iterator const &xv_end,
                         std::vector::iterator         &result);
 
   /// \brief Optimized routine for the second order Legendre
   /// polynomial of one collective variable with an array
-  void static p2leg_opt(colvarvalue const                        &x,
+  static void p2leg_opt(colvarvalue const                        &x,
                         std::list::iterator         &xv,
                         std::list::iterator const   &xv_end,
                         std::vector::iterator         &result);
diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h
index 834bd1748a..0eb6f2d95a 100644
--- a/src/USER-COLVARS/colvarproxy_lammps_version.h
+++ b/src/USER-COLVARS/colvarproxy_lammps_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2017-07-15"
+#define COLVARPROXY_VERSION "2017-07-19"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars

From 2a7d2dee3652a229ad7a2a02e77ef558d63ed0a5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Thu, 10 Aug 2017 14:49:51 -0400
Subject: [PATCH 356/439] add more strict checking of data when parsing
 molecule files to detect format errors

---
 src/molecule.cpp | 433 +++++++++++++++++++++++------------------------
 1 file changed, 213 insertions(+), 220 deletions(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index e0e9ec8aaf..b0fec4bcbc 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -427,47 +427,61 @@ void Molecule::read(int flag)
 
     // search line for header keywords and set corresponding variable
 
-    if (strstr(line,"atoms")) sscanf(line,"%d",&natoms);
-    else if (strstr(line,"bonds")) sscanf(line,"%d",&nbonds);
-    else if (strstr(line,"angles")) sscanf(line,"%d",&nangles);
-    else if (strstr(line,"dihedrals")) sscanf(line,"%d",&ndihedrals);
-    else if (strstr(line,"impropers")) sscanf(line,"%d",&nimpropers);
-
-    else if (strstr(line,"mass")) {
+    int nmatch = 0;
+    int nwant = 0;
+    if (strstr(line,"atoms")) {
+      nmatch = sscanf(line,"%d",&natoms);
+      nwant = 1;
+    } else if (strstr(line,"bonds")) {
+      nmatch = sscanf(line,"%d",&nbonds);
+      nwant = 1;
+    } else if (strstr(line,"angles")) {
+      nmatch = sscanf(line,"%d",&nangles);
+      nwant = 1;
+    } else if (strstr(line,"dihedrals")) {
+      nmatch = sscanf(line,"%d",&ndihedrals);
+      nwant = 1;
+    } else if (strstr(line,"impropers")) {
+      nmatch = sscanf(line,"%d",&nimpropers);
+      nwant = 1;
+    } else if (strstr(line,"mass")) {
       massflag = 1;
-      sscanf(line,"%lg",&masstotal);
+      nmatch = sscanf(line,"%lg",&masstotal);
+      nwant = 1;
       masstotal *= sizescale*sizescale*sizescale;
-    }
-    else if (strstr(line,"com")) {
+    } else if (strstr(line,"com")) {
       comflag = 1;
-      sscanf(line,"%lg %lg %lg",&com[0],&com[1],&com[2]);
+      nmatch = sscanf(line,"%lg %lg %lg",&com[0],&com[1],&com[2]);
+      nwant = 3;
       com[0] *= sizescale;
       com[1] *= sizescale;
       com[2] *= sizescale;
       if (domain->dimension == 2 && com[2] != 0.0)
         error->all(FLERR,"Molecule file z center-of-mass must be 0.0 for 2d");
-    }
-    else if (strstr(line,"inertia")) {
+    } else if (strstr(line,"inertia")) {
       inertiaflag = 1;
-      sscanf(line,"%lg %lg %lg %lg %lg %lg",
-             &itensor[0],&itensor[1],&itensor[2],
-             &itensor[3],&itensor[4],&itensor[5]);
-      itensor[0] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[1] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[2] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[3] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[4] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-      itensor[5] *= sizescale*sizescale*sizescale*sizescale*sizescale;
-    }
-    else if (strstr(line,"body")) {
+      nmatch = sscanf(line,"%lg %lg %lg %lg %lg %lg",
+                      &itensor[0],&itensor[1],&itensor[2],
+                      &itensor[3],&itensor[4],&itensor[5]);
+      nwant = 6;
+      const double scale5 = sizescale*sizescale*sizescale*sizescale*sizescale;
+      itensor[0] *= scale5;
+      itensor[1] *= scale5;
+      itensor[2] *= scale5;
+      itensor[3] *= scale5;
+      itensor[4] *= scale5;
+      itensor[5] *= scale5;
+    } else if (strstr(line,"body")) {
       bodyflag = 1;
       avec_body = (AtomVecBody *) atom->style_match("body");
       if (!avec_body) 
         error->all(FLERR,"Molecule file requires atom style body");
-      sscanf(line,"%d %d",&nibody,&ndbody);
-    }
+      nmatch = sscanf(line,"%d %d",&nibody,&ndbody);
+      nwant = 2;
+    } else break;
 
-    else break;
+    if (nmatch != nwant)
+      error->all(FLERR,"Invalid header in molecule file");
   }
 
   // error checks
@@ -493,7 +507,7 @@ void Molecule::read(int flag)
 
   // loop over sections of molecule file
 
-  while (strlen(keyword)) {
+  while (strlen(keyword) > 0) {
     if (strcmp(keyword,"Coords") == 0) {
       xflag = 1;
       if (flag) coords(line);
@@ -517,22 +531,22 @@ void Molecule::read(int flag)
 
     } else if (strcmp(keyword,"Bonds") == 0) {
       if (nbonds == 0)
-	error->all(FLERR,"Molecule file has bonds but no nbonds setting");
+        error->all(FLERR,"Molecule file has bonds but no nbonds setting");
       bondflag = tag_require = 1;
       bonds(flag,line);
     } else if (strcmp(keyword,"Angles") == 0) {
       if (nangles == 0)
-	error->all(FLERR,"Molecule file has angles but no nangles setting");
+        error->all(FLERR,"Molecule file has angles but no nangles setting");
       angleflag = tag_require = 1;
       angles(flag,line);
     } else if (strcmp(keyword,"Dihedrals") == 0) {
       if (ndihedrals == 0) error->all(FLERR,"Molecule file has dihedrals "
-				      "but no ndihedrals setting");
+                                      "but no ndihedrals setting");
       dihedralflag = tag_require = 1;
       dihedrals(flag,line);
     } else if (strcmp(keyword,"Impropers") == 0) {
       if (nimpropers == 0) error->all(FLERR,"Molecule file has impropers "
-				      "but no nimpropers setting");
+                                      "but no nimpropers setting");
       improperflag = tag_require = 1;
       impropers(flag,line);
 
@@ -552,26 +566,26 @@ void Molecule::read(int flag)
       shakeatomflag = tag_require = 1;
       if (shaketypeflag) shakeflag = 1;
       if (!shakeflagflag)
-	error->all(FLERR,"Molecule file shake flags not before shake atoms");
+        error->all(FLERR,"Molecule file shake flags not before shake atoms");
       if (flag) shakeatom_read(line);
       else skip_lines(natoms,line);
     } else if (strcmp(keyword,"Shake Bond Types") == 0) {
       shaketypeflag = 1;
       if (shakeatomflag) shakeflag = 1;
       if (!shakeflagflag)
-	error->all(FLERR,"Molecule file shake flags not before shake bonds");
+        error->all(FLERR,"Molecule file shake flags not before shake bonds");
       if (flag) shaketype_read(line);
       else skip_lines(natoms,line);
 
     } else if (strcmp(keyword,"Body Integers") == 0) {
       if (bodyflag == 0 || nibody == 0)
-	error->all(FLERR,"Molecule file has body params "
+        error->all(FLERR,"Molecule file has body params "
                    "but no setting for them");
       ibodyflag = 1;
       body(flag,0,line);
     } else if (strcmp(keyword,"Body Doubles") == 0) {
       if (bodyflag == 0 || ndbody == 0)
-	error->all(FLERR,"Molecule file has body params "
+        error->all(FLERR,"Molecule file has body params "
                    "but no setting for them");
       dbodyflag = 1;
       body(flag,1,line);
@@ -618,7 +632,7 @@ void Molecule::read(int flag)
 
   // body particle must have natom = 1
   // set radius by having body class compute its own radius
-  
+
   if (bodyflag) {
     radiusflag = 1;
     if (natoms != 1) 
@@ -641,12 +655,9 @@ void Molecule::coords(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 4)
-        error->all(FLERR,"Invalid Coords section in molecule file");
-    }
-    sscanf(line,"%d %lg %lg %lg",&tmp,&x[i][0],&x[i][1],&x[i][2]);
+    if (4 != sscanf(line,"%d %lg %lg %lg",&tmp,&x[i][0],&x[i][1],&x[i][2]))
+      error->all(FLERR,"Invalid Coords section in molecule file");
+
     x[i][0] *= sizescale;
     x[i][1] *= sizescale;
     x[i][2] *= sizescale;
@@ -669,12 +680,8 @@ void Molecule::types(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Types section in molecule file");
-    }
-    sscanf(line,"%d %d",&tmp,&type[i]);
+    if (2 != sscanf(line,"%d %d",&tmp,&type[i]))
+      error->all(FLERR,"Invalid Types section in molecule file");
     type[i] += toffset;
   }
 
@@ -695,12 +702,8 @@ void Molecule::charges(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Charges section in molecule file");
-    }
-    sscanf(line,"%d %lg",&tmp,&q[i]);
+    if (2 != sscanf(line,"%d %lg",&tmp,&q[i]))
+      error->all(FLERR,"Invalid Charges section in molecule file");
   }
 }
 
@@ -714,12 +717,8 @@ void Molecule::diameters(char *line)
   maxradius = 0.0;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Diameters section in molecule file");
-    }
-    sscanf(line,"%d %lg",&tmp,&radius[i]);
+    if (2 != sscanf(line,"%d %lg",&tmp,&radius[i]))
+      error->all(FLERR,"Invalid Diameters section in molecule file");
     radius[i] *= sizescale;
     radius[i] *= 0.5;
     maxradius = MAX(maxradius,radius[i]);
@@ -739,12 +738,8 @@ void Molecule::masses(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 2)
-        error->all(FLERR,"Invalid Masses section in molecule file");
-    }
-    sscanf(line,"%d %lg",&tmp,&rmass[i]);
+    if (2 != sscanf(line,"%d %lg",&tmp,&rmass[i]))
+      error->all(FLERR,"Invalid Masses section in molecule file");
     rmass[i] *= sizescale*sizescale*sizescale;
   }
 
@@ -773,17 +768,13 @@ void Molecule::bonds(int flag, char *line)
 
   for (int i = 0; i < nbonds; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 4)
-        error->all(FLERR,"Invalid Bonds section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2);
+    if (4 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2))
+      error->all(FLERR,"Invalid Bonds section in molecule file");
     itype += boffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
-	atom2 <= 0 || atom2 > natoms)
+        atom2 <= 0 || atom2 > natoms)
       error->one(FLERR,"Invalid atom ID in Bonds section of molecule file");
     if (itype <= 0)
       error->one(FLERR,"Invalid bond type in Bonds section of molecule file");
@@ -795,10 +786,10 @@ void Molecule::bonds(int flag, char *line)
       bond_atom[m][num_bond[m]] = atom2;
       num_bond[m]++;
       if (newton_bond == 0) {
-	m = atom2-1;
-	bond_type[m][num_bond[m]] = itype;
-	bond_atom[m][num_bond[m]] = atom1;
-	num_bond[m]++;
+        m = atom2-1;
+        bond_type[m][num_bond[m]] = itype;
+        bond_atom[m][num_bond[m]] = atom1;
+        num_bond[m]++;
       }
     } else {
       count[atom1-1]++;
@@ -835,13 +826,9 @@ void Molecule::angles(int flag, char *line)
 
   for (int i = 0; i < nangles; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 5)
-        error->all(FLERR,"Invalid Angles section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-           &tmp,&itype,&atom1,&atom2,&atom3);
+    if (5 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2,&atom3))
+      error->all(FLERR,"Invalid Angles section in molecule file");
     itype += aoffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
@@ -860,24 +847,24 @@ void Molecule::angles(int flag, char *line)
       angle_atom3[m][num_angle[m]] = atom3;
       num_angle[m]++;
       if (newton_bond == 0) {
-	m = atom1-1;
-	angle_type[m][num_angle[m]] = itype;
-	angle_atom1[m][num_angle[m]] = atom1;
-	angle_atom2[m][num_angle[m]] = atom2;
-	angle_atom3[m][num_angle[m]] = atom3;
-	num_angle[m]++;
-	m = atom3-1;
-	angle_type[m][num_angle[m]] = itype;
-	angle_atom1[m][num_angle[m]] = atom1;
-	angle_atom2[m][num_angle[m]] = atom2;
-	angle_atom3[m][num_angle[m]] = atom3;
-	num_angle[m]++;
+        m = atom1-1;
+        angle_type[m][num_angle[m]] = itype;
+        angle_atom1[m][num_angle[m]] = atom1;
+        angle_atom2[m][num_angle[m]] = atom2;
+        angle_atom3[m][num_angle[m]] = atom3;
+        num_angle[m]++;
+        m = atom3-1;
+        angle_type[m][num_angle[m]] = itype;
+        angle_atom1[m][num_angle[m]] = atom1;
+        angle_atom2[m][num_angle[m]] = atom2;
+        angle_atom3[m][num_angle[m]] = atom3;
+        num_angle[m]++;
       }
     } else {
       count[atom2-1]++;
       if (newton_bond == 0) {
-	count[atom1-1]++;
-	count[atom3-1]++;
+        count[atom1-1]++;
+        count[atom3-1]++;
       }
     }
   }
@@ -911,14 +898,10 @@ void Molecule::dihedrals(int flag, char *line)
 
   for (int i = 0; i < ndihedrals; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 6)
-        error->all(FLERR,"Invalid Dihedrals section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
+    if (6 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
            TAGINT_FORMAT " " TAGINT_FORMAT " ",
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4))
+      error->all(FLERR,"Invalid Dihedrals section in molecule file");
     itype += doffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
@@ -926,10 +909,10 @@ void Molecule::dihedrals(int flag, char *line)
         atom3 <= 0 || atom3 > natoms ||
         atom4 <= 0 || atom4 > natoms)
       error->one(FLERR,
-		 "Invalid atom ID in dihedrals section of molecule file");
+                 "Invalid atom ID in dihedrals section of molecule file");
     if (itype <= 0)
       error->one(FLERR,
-		 "Invalid dihedral type in dihedrals section of molecule file");
+                 "Invalid dihedral type in dihedrals section of molecule file");
 
     if (flag) {
       m = atom2-1;
@@ -941,34 +924,34 @@ void Molecule::dihedrals(int flag, char *line)
       dihedral_atom4[m][num_dihedral[m]] = atom4;
       num_dihedral[m]++;
       if (newton_bond == 0) {
-	m = atom1-1;
-	dihedral_type[m][num_dihedral[m]] = itype;
-	dihedral_atom1[m][num_dihedral[m]] = atom1;
-	dihedral_atom2[m][num_dihedral[m]] = atom2;
-	dihedral_atom3[m][num_dihedral[m]] = atom3;
-	dihedral_atom4[m][num_dihedral[m]] = atom4;
-	num_dihedral[m]++;
-	m = atom3-1;
-	dihedral_type[m][num_dihedral[m]] = itype;
-	dihedral_atom1[m][num_dihedral[m]] = atom1;
-	dihedral_atom2[m][num_dihedral[m]] = atom2;
-	dihedral_atom3[m][num_dihedral[m]] = atom3;
-	dihedral_atom4[m][num_dihedral[m]] = atom4;
-	num_dihedral[m]++;
-	m = atom4-1;
-	dihedral_type[m][num_dihedral[m]] = itype;
-	dihedral_atom1[m][num_dihedral[m]] = atom1;
-	dihedral_atom2[m][num_dihedral[m]] = atom2;
-	dihedral_atom3[m][num_dihedral[m]] = atom3;
-	dihedral_atom4[m][num_dihedral[m]] = atom4;
-	num_dihedral[m]++;
+        m = atom1-1;
+        dihedral_type[m][num_dihedral[m]] = itype;
+        dihedral_atom1[m][num_dihedral[m]] = atom1;
+        dihedral_atom2[m][num_dihedral[m]] = atom2;
+        dihedral_atom3[m][num_dihedral[m]] = atom3;
+        dihedral_atom4[m][num_dihedral[m]] = atom4;
+        num_dihedral[m]++;
+        m = atom3-1;
+        dihedral_type[m][num_dihedral[m]] = itype;
+        dihedral_atom1[m][num_dihedral[m]] = atom1;
+        dihedral_atom2[m][num_dihedral[m]] = atom2;
+        dihedral_atom3[m][num_dihedral[m]] = atom3;
+        dihedral_atom4[m][num_dihedral[m]] = atom4;
+        num_dihedral[m]++;
+        m = atom4-1;
+        dihedral_type[m][num_dihedral[m]] = itype;
+        dihedral_atom1[m][num_dihedral[m]] = atom1;
+        dihedral_atom2[m][num_dihedral[m]] = atom2;
+        dihedral_atom3[m][num_dihedral[m]] = atom3;
+        dihedral_atom4[m][num_dihedral[m]] = atom4;
+        num_dihedral[m]++;
       }
     } else {
       count[atom2-1]++;
       if (newton_bond == 0) {
-	count[atom1-1]++;
-	count[atom3-1]++;
-	count[atom4-1]++;
+        count[atom1-1]++;
+        count[atom3-1]++;
+        count[atom4-1]++;
       }
     }
   }
@@ -1002,14 +985,10 @@ void Molecule::impropers(int flag, char *line)
 
   for (int i = 0; i < nimpropers; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 6)
-        error->all(FLERR,"Invalid Impropers section in molecule file");
-    }
-    sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
+    if (6 != sscanf(line,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " "
            TAGINT_FORMAT " " TAGINT_FORMAT " ",
-           &tmp,&itype,&atom1,&atom2,&atom3,&atom4);
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4))
+      error->all(FLERR,"Invalid Impropers section in molecule file");
     itype += ioffset;
 
     if (atom1 <= 0 || atom1 > natoms ||
@@ -1017,10 +996,10 @@ void Molecule::impropers(int flag, char *line)
         atom3 <= 0 || atom3 > natoms ||
         atom4 <= 0 || atom4 > natoms)
       error->one(FLERR,
-		 "Invalid atom ID in impropers section of molecule file");
+                 "Invalid atom ID in impropers section of molecule file");
     if (itype <= 0)
       error->one(FLERR,
-		 "Invalid improper type in impropers section of molecule file");
+                 "Invalid improper type in impropers section of molecule file");
 
     if (flag) {
       m = atom2-1;
@@ -1032,34 +1011,34 @@ void Molecule::impropers(int flag, char *line)
       improper_atom4[m][num_improper[m]] = atom4;
       num_improper[m]++;
       if (newton_bond == 0) {
-	m = atom1-1;
-	improper_type[m][num_improper[m]] = itype;
-	improper_atom1[m][num_improper[m]] = atom1;
-	improper_atom2[m][num_improper[m]] = atom2;
-	improper_atom3[m][num_improper[m]] = atom3;
-	improper_atom4[m][num_improper[m]] = atom4;
-	num_improper[m]++;
-	m = atom3-1;
-	improper_type[m][num_improper[m]] = itype;
-	improper_atom1[m][num_improper[m]] = atom1;
-	improper_atom2[m][num_improper[m]] = atom2;
-	improper_atom3[m][num_improper[m]] = atom3;
-	improper_atom4[m][num_improper[m]] = atom4;
-	num_improper[m]++;
-	m = atom4-1;
-	improper_type[m][num_improper[m]] = itype;
-	improper_atom1[m][num_improper[m]] = atom1;
-	improper_atom2[m][num_improper[m]] = atom2;
-	improper_atom3[m][num_improper[m]] = atom3;
-	improper_atom4[m][num_improper[m]] = atom4;
-	num_improper[m]++;
+        m = atom1-1;
+        improper_type[m][num_improper[m]] = itype;
+        improper_atom1[m][num_improper[m]] = atom1;
+        improper_atom2[m][num_improper[m]] = atom2;
+        improper_atom3[m][num_improper[m]] = atom3;
+        improper_atom4[m][num_improper[m]] = atom4;
+        num_improper[m]++;
+        m = atom3-1;
+        improper_type[m][num_improper[m]] = itype;
+        improper_atom1[m][num_improper[m]] = atom1;
+        improper_atom2[m][num_improper[m]] = atom2;
+        improper_atom3[m][num_improper[m]] = atom3;
+        improper_atom4[m][num_improper[m]] = atom4;
+        num_improper[m]++;
+        m = atom4-1;
+        improper_type[m][num_improper[m]] = itype;
+        improper_atom1[m][num_improper[m]] = atom1;
+        improper_atom2[m][num_improper[m]] = atom2;
+        improper_atom3[m][num_improper[m]] = atom3;
+        improper_atom4[m][num_improper[m]] = atom4;
+        num_improper[m]++;
       }
     } else {
       count[atom2-1]++;
       if (newton_bond == 0) {
-	count[atom1-1]++;
-	count[atom3-1]++;
-	count[atom4-1]++;
+        count[atom1-1]++;
+        count[atom3-1]++;
+        count[atom4-1]++;
       }
     }
   }
@@ -1087,13 +1066,9 @@ void Molecule::nspecial_read(int flag, char *line)
 
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (i == 0) {
-      int nwords = atom->count_words(line);
-      if (nwords != 4)
-        error->all(FLERR,"Invalid Special Bond Counts section in "
-                   "molecule file");
-    }
-    sscanf(line,"%d %d %d %d",&tmp,&c1,&c2,&c3);
+    if (4 != sscanf(line,"%d %d %d %d",&tmp,&c1,&c2,&c3))
+      error->all(FLERR,"Invalid Special Bond Counts section in "
+                 "molecule file");
 
     if (flag) {
       nspecial[i][0] = c1;
@@ -1117,13 +1092,13 @@ void Molecule::special_read(char *line)
     nwords = parse(line,words,maxspecial+1);
     if (nwords != nspecial[i][2]+1)
       error->all(FLERR,"Molecule file special list "
-		 "does not match special count");
+                 "does not match special count");
 
     for (m = 1; m < nwords; m++) {
       special[i][m-1] = ATOTAGINT(words[m]);
       if (special[i][m-1] <= 0 || special[i][m-1] > natoms ||
-	  special[i][m-1] == i+1)
-	error->all(FLERR,"Invalid special atom index in molecule file");
+          special[i][m-1] == i+1)
+        error->all(FLERR,"Invalid special atom index in molecule file");
     }
   }
 
@@ -1229,7 +1204,8 @@ void Molecule::shakeflag_read(char *line)
   int tmp;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    sscanf(line,"%d %d",&tmp,&shake_flag[i]);
+    if (2 != sscanf(line,"%d %d",&tmp,&shake_flag[i]))
+      error->all(FLERR,"Invalid Shake Flags section in molecule file");
   }
 
   for (int i = 0; i < natoms; i++)
@@ -1243,23 +1219,32 @@ void Molecule::shakeflag_read(char *line)
 
 void Molecule::shakeatom_read(char *line)
 {
-  int tmp;
+  int tmp, nmatch, nwant;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (shake_flag[i] == 1)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]);
-    else if (shake_flag[i] == 2)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1]);
-    else if (shake_flag[i] == 3)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1],&shake_atom[i][2]);
-    else if (shake_flag[i] == 4)
-      sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
-             TAGINT_FORMAT " " TAGINT_FORMAT,
-             &tmp,&shake_atom[i][0],&shake_atom[i][1],
-             &shake_atom[i][2],&shake_atom[i][3]);
+    if (shake_flag[i] == 1) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT
+                      " " TAGINT_FORMAT,&tmp,&shake_atom[i][0],
+                      &shake_atom[i][1],&shake_atom[i][2]);
+      nwant = 4;
+    } else if (shake_flag[i] == 2) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT,
+                      &tmp,&shake_atom[i][0],&shake_atom[i][1]);
+      nwant = 3;
+    } else if (shake_flag[i] == 3) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT
+                      " " TAGINT_FORMAT,&tmp,&shake_atom[i][0],
+                      &shake_atom[i][1],&shake_atom[i][2]);
+      nwant = 4;
+    } else if (shake_flag[i] == 4) {
+      nmatch = sscanf(line,"%d " TAGINT_FORMAT " " TAGINT_FORMAT " "
+                      TAGINT_FORMAT " " TAGINT_FORMAT,
+                      &tmp,&shake_atom[i][0],&shake_atom[i][1],
+                      &shake_atom[i][2],&shake_atom[i][3]);
+      nwant = 5;
+    }
+    if (nmatch != nwant)
+      error->all(FLERR,"Invalid shake atom in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1277,19 +1262,27 @@ void Molecule::shakeatom_read(char *line)
 
 void Molecule::shaketype_read(char *line)
 {
-  int tmp;
+  int tmp,nmatch,nwant;
   for (int i = 0; i < natoms; i++) {
     readline(line);
-    if (shake_flag[i] == 1)
-      sscanf(line,"%d %d %d %d",&tmp,
-             &shake_type[i][0],&shake_type[i][1],&shake_type[i][2]);
-    else if (shake_flag[i] == 2)
-      sscanf(line,"%d %d",&tmp,&shake_type[i][0]);
-    else if (shake_flag[i] == 3)
-      sscanf(line,"%d %d %d",&tmp,&shake_type[i][0],&shake_type[i][1]);
-    else if (shake_flag[i] == 4)
-      sscanf(line,"%d %d %d %d",&tmp,
-             &shake_type[i][0],&shake_type[i][1],&shake_type[i][2]);
+    if (shake_flag[i] == 1) {
+      nmatch = sscanf(line,"%d %d %d %d",&tmp,&shake_type[i][0],
+                      &shake_type[i][1],&shake_type[i][2]);
+      nwant = 4;
+    } else if (shake_flag[i] == 2) {
+      nmatch = sscanf(line,"%d %d",&tmp,&shake_type[i][0]);
+      nwant = 2;
+    } else if (shake_flag[i] == 3) {
+      nmatch = sscanf(line,"%d %d %d",&tmp,&shake_type[i][0],
+                      &shake_type[i][1]);
+      nwant = 3;
+    } else if (shake_flag[i] == 4) {
+      nmatch = sscanf(line,"%d %d %d %d",&tmp,&shake_type[i][0],
+                      &shake_type[i][1],&shake_type[i][2]);
+      nwant = 4;
+    }
+    if (nmatch != nwant)
+      error->all(FLERR,"Invalid shake type data in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1501,46 +1494,46 @@ void Molecule::allocate()
 
   if (bondflag) {
     memory->create(bond_type,natoms,bond_per_atom,
-		   "molecule:bond_type");
+                   "molecule:bond_type");
     memory->create(bond_atom,natoms,bond_per_atom,
-		   "molecule:bond_atom");
+                   "molecule:bond_atom");
   }
 
   if (angleflag) {
     memory->create(angle_type,natoms,angle_per_atom,
-		   "molecule:angle_type");
+                   "molecule:angle_type");
     memory->create(angle_atom1,natoms,angle_per_atom,
-		   "molecule:angle_atom1");
+                   "molecule:angle_atom1");
     memory->create(angle_atom2,natoms,angle_per_atom,
-		   "molecule:angle_atom2");
+                   "molecule:angle_atom2");
     memory->create(angle_atom3,natoms,angle_per_atom,
-		   "molecule:angle_atom3");
+                   "molecule:angle_atom3");
   }
 
   if (dihedralflag) {
     memory->create(dihedral_type,natoms,dihedral_per_atom,
-		   "molecule:dihedral_type");
+                   "molecule:dihedral_type");
     memory->create(dihedral_atom1,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom1");
+                   "molecule:dihedral_atom1");
     memory->create(dihedral_atom2,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom2");
+                   "molecule:dihedral_atom2");
     memory->create(dihedral_atom3,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom3");
+                   "molecule:dihedral_atom3");
     memory->create(dihedral_atom4,natoms,dihedral_per_atom,
-		   "molecule:dihedral_atom4");
+                   "molecule:dihedral_atom4");
   }
 
   if (improperflag) {
     memory->create(improper_type,natoms,improper_per_atom,
-		   "molecule:improper_type");
+                   "molecule:improper_type");
     memory->create(improper_atom1,natoms,improper_per_atom,
-		   "molecule:improper_atom1");
+                   "molecule:improper_atom1");
     memory->create(improper_atom2,natoms,improper_per_atom,
-		   "molecule:improper_atom2");
+                   "molecule:improper_atom2");
     memory->create(improper_atom3,natoms,improper_per_atom,
-		   "molecule:improper_atom3");
+                   "molecule:improper_atom3");
     memory->create(improper_atom4,natoms,improper_per_atom,
-		   "molecule:improper_atom4");
+                   "molecule:improper_atom4");
   }
 
   if (shakeflag) {
@@ -1653,7 +1646,7 @@ void Molecule::parse_keyword(int flag, char *line, char *keyword)
     if (me == 0) {
       if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
-	if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
+        if (fgets(line,MAXLINE,fp) == NULL) eof = 1;
       }
       if (fgets(keyword,MAXLINE,fp) == NULL) eof = 1;
     }

From c8741f3a01a2067c5a79dcafa0a187e95ee6a138 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Thu, 10 Aug 2017 15:12:56 -0400
Subject: [PATCH 357/439] remove special_bonds extra keyword and refer to
 read_data and create_box instead

---
 doc/src/Section_errors.txt  |  8 +++----
 doc/src/fix_bond_create.txt |  5 ++---
 doc/src/special_bonds.txt   | 42 ++++++-------------------------------
 doc/src/tutorial_drude.txt  |  5 +++--
 src/force.cpp               |  6 ------
 src/input.cpp               |  4 +---
 6 files changed, 16 insertions(+), 54 deletions(-)

diff --git a/doc/src/Section_errors.txt b/doc/src/Section_errors.txt
index 408c01d52c..f5829f92fb 100644
--- a/doc/src/Section_errors.txt
+++ b/doc/src/Section_errors.txt
@@ -7886,8 +7886,8 @@ keyword to allow for additional bonds to be formed :dd
 
 {New bond exceeded special list size in fix bond/create} :dt
 
-See the "special_bonds extra" command
-(or the "read_data extra/special/per/atom" command)
+See the "read_data extra/special/per/atom" command
+(or the "create_box extra/special/per/atom" command)
 for info on how to leave space in the special bonds
 list to allow for additional bonds to be formed. :dd
 
@@ -9666,8 +9666,8 @@ you are running. :dd
 
 {Special list size exceeded in fix bond/create} :dt
 
-See the special_bonds extra command
-(or the read_data extra/special/per/atom command)
+See the "read_data extra/special/per/atom" command
+(or the "create_box extra/special/per/atom" command)
 for info on how to leave space in the special bonds
 list to allow for additional bonds to be formed. :dd
 
diff --git a/doc/src/fix_bond_create.txt b/doc/src/fix_bond_create.txt
index a44c3103dd..c0045ac0f0 100644
--- a/doc/src/fix_bond_create.txt
+++ b/doc/src/fix_bond_create.txt
@@ -150,10 +150,9 @@ atoms.  Note that adding a single bond always adds a new 1st neighbor
 but may also induce *many* new 2nd and 3rd neighbors, depending on the
 molecular topology of your system.  The "extra special per atom"
 parameter must typically be set to allow for the new maximum total
-size (1st + 2nd + 3rd neighbors) of this per-atom list.  There are 3
+size (1st + 2nd + 3rd neighbors) of this per-atom list.  There are 2
 ways to do this.  See the "read_data"_read_data.html or
-"create_box"_create_box.html or "special_bonds extra" commands for
-details.
+"create_box"_create_box.html commands for details.
 
 NOTE: Even if you do not use the {atype}, {dtype}, or {itype}
 keywords, the list of topological neighbors is updated for atoms
diff --git a/doc/src/special_bonds.txt b/doc/src/special_bonds.txt
index 6a661015bd..1021c4856b 100644
--- a/doc/src/special_bonds.txt
+++ b/doc/src/special_bonds.txt
@@ -25,9 +25,7 @@ keyword = {amber} or {charmm} or {dreiding} or {fene} or {lj/coul} or {lj} or {c
   {coul} values = w1,w2,w3
     w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions
   {angle} value = {yes} or {no}
-  {dihedral} value = {yes} or {no}
-  {extra} value = N
-    N = number of extra 1-2,1-3,1-4 interactions to save space for :pre
+  {dihedral} value = {yes} or {no} :pre
 :ule
 
 Examples:
@@ -36,8 +34,7 @@ special_bonds amber
 special_bonds charmm
 special_bonds fene dihedral no
 special_bonds lj/coul 0.0 0.0 0.5 angle yes dihedral yes
-special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.0 dihedral yes
-special_bonds lj/coul 0 1 1 extra 2 :pre
+special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.0 dihedral yes :pre
 
 [Description:]
 
@@ -178,14 +175,6 @@ interaction between atoms 2 and 5 will be unaffected (full weighting
 of 1.0).  If the {dihedral} keyword is specified as {no} which is the
 default, then the 2,5 interaction will also be weighted by 0.5.
 
-The {extra} keyword can be used when additional bonds will be created
-during a simulation run, e.g. by the "fix
-bond/create"_fix_bond_create.html command.  It can also be used if
-molecules will be added to the system, e.g. via the "fix
-deposit"_fix_deposit.html, or "fix pour"_fix_pour.html commands, which
-will have atoms with more special neighbors than any atom in the
-current system has.
-
 :line
 
 NOTE: LAMMPS stores and maintains a data structure with a list of the
@@ -194,8 +183,9 @@ the system).  If new bonds are created (or molecules added containing
 atoms with more special neighbors), the size of this list needs to
 grow.  Note that adding a single bond always adds a new 1st neighbor
 but may also induce *many* new 2nd and 3rd neighbors, depending on the
-molecular topology of your system.  Using the {extra} keyword leaves
-empty space in the list for this N additional 1st, 2nd, or 3rd
+molecular topology of your system.  Using the {extra/special/per/atom}
+keyword to either "read_data"_read_data.html or "create_box"_create_box.html
+reserves empty space in the list for this N additional 1st, 2nd, or 3rd
 neighbors to be added.  If you do not do this, you may get an error
 when bonds (or molecules) are added.
 
@@ -203,8 +193,7 @@ when bonds (or molecules) are added.
 
 NOTE: If you reuse this command in an input script, you should set all
 the options you need each time.  This command cannot be used a 2nd
-time incrementally, e.g. to add some extra storage locations via the
-{extra} keyword.  E.g. these two commands:
+time incrementally.  E.g. these two commands:
 
 special_bonds lj 0.0 1.0 1.0
 special_bonds coul 0.0 0.0 1.0
@@ -221,25 +210,6 @@ Coul: coul 0.0 0.0 1.0
 because the LJ settings are reset to their default values
 each time the command is issued.
 
-Likewise
-
-special_bonds amber
-special_bonds extra 2 :pre
-
-is not the same as this single command:
-
-special_bonds amber extra 2 :pre
-
-since in the former case, the 2nd command will reset all the LJ and
-Coulombic weights to 0.0 (the default).
-
-One exception to this rule is the {extra} option itself.  It is not
-reset to its default value of 0 each time the special_bonds command is
-invoked.  This is because it can also be set by the
-"read_data"_read_data.html and "create_box"_create_box.html commands,
-so this command will not override those settings unless you explicitly
-use {extra} as an option.
-
 [Restrictions:] none
 
 [Related commands:]
diff --git a/doc/src/tutorial_drude.txt b/doc/src/tutorial_drude.txt
index b9a167b804..f6e7eed40b 100644
--- a/doc/src/tutorial_drude.txt
+++ b/doc/src/tutorial_drude.txt
@@ -176,12 +176,13 @@ By recognizing the fix {drude}, LAMMPS will find and store matching
 DC-DP pairs and will treat DP as equivalent to their DC in the
 {special bonds} relations.  It may be necessary to extend the space
 for storing such special relations.  In this case extra space should
-be reserved by using the {extra} keyword of the {special_bonds}
+be reserved by using the {extra/special/per/atom} keyword of either
+the "read_data"_read_data.html or "create_box"_create_box.html
 command.  With our phenol, there is 1 more special neighbor for which
 space is required.  Otherwise LAMMPS crashes and gives the required
 value.
 
-special_bonds lj/coul 0.0 0.0 0.5 extra 1 :pre
+read_data data-p.lmp extra/special/per/atom 1 :pre
 
 Let us assume we want to run a simple NVT simulation at 300 K.  Note
 that Drude oscillators need to be thermalized at a low temperature in
diff --git a/src/force.cpp b/src/force.cpp
index 33e6630406..060cae10eb 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -833,10 +833,6 @@ void Force::set_special(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"yes") == 0) special_dihedral = 1;
       else error->all(FLERR,"Illegal special_bonds command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
-      special_extra = atoi(arg[iarg+1]);
-      iarg += 2;
     } else error->all(FLERR,"Illegal special_bonds command");
   }
 
@@ -844,8 +840,6 @@ void Force::set_special(int narg, char **arg)
     if (special_lj[i] < 0.0 || special_lj[i] > 1.0 ||
         special_coul[i] < 0.0 || special_coul[i] > 1.0)
       error->all(FLERR,"Illegal special_bonds command");
-
-  if (special_extra < 0) error->all(FLERR,"Illegal special_bonds command");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/input.cpp b/src/input.cpp
index 570560373a..7d11b8741b 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1867,7 +1867,6 @@ void Input::special_bonds()
   double coul3 = force->special_coul[3];
   int angle = force->special_angle;
   int dihedral = force->special_dihedral;
-  int extra = force->special_extra;
 
   force->set_special(narg,arg);
 
@@ -1877,8 +1876,7 @@ void Input::special_bonds()
     if (lj2 != force->special_lj[2] || lj3 != force->special_lj[3] ||
         coul2 != force->special_coul[2] || coul3 != force->special_coul[3] ||
         angle != force->special_angle ||
-        dihedral != force->special_dihedral ||
-        extra != force->special_extra) {
+        dihedral != force->special_dihedral) {
       Special special(lmp);
       special.build();
     }

From 8c16ea1bfca530875edc25ebd33aa061274c7e34 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Thu, 10 Aug 2017 15:58:51 -0400
Subject: [PATCH 358/439] add automatic triggering of review requests with a
 code owners file

---
 .github/CODEOWNERS | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)
 create mode 100644 .github/CODEOWNERS

diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS
new file mode 100644
index 0000000000..fdee6325d0
--- /dev/null
+++ b/.github/CODEOWNERS
@@ -0,0 +1,21 @@
+# This file contains file patterns that triggers automatic
+# code review requests from users that are owners of these files
+# Order matters, the last match has the highest precedence
+
+# library folders
+lib/colvars/*         @giacomofiorin
+lib/compress/*        @akohlmey
+lib/kokkos/*          @stanmoore1
+lib/molfile/*         @akohlmey
+lib/qmmm/*            @akohlmey
+lib/vtk/*             @rbberger
+
+# packages
+src/KOKKOS            @stanmoore1
+src/USER-CGSDK        @akohlmey
+src/USER-COLVARS      @giacomofiorin
+src/USER-OMP          @akohlmey
+src/USER-QMMM         @akohlmey
+
+# tools
+tools/msi2lmp/*       @akohlmey

From 81e7d4a94259b90dd141829be57f36b3dc4ccb8a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sat, 12 Aug 2017 00:35:50 -0400
Subject: [PATCH 359/439] fix incorrect preprocessor define for windows

---
 src/info.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/info.cpp b/src/info.cpp
index 9fcc24fde9..03eb1e10ed 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -45,7 +45,7 @@
 #include 
 
 #ifdef _WIN32
-#define PSAPI_VERSION=1
+#define PSAPI_VERSION 1
 #include 
 #include 
 #include 

From 60e14f14906c5b2914362c57558afc1c64a4cc25 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Mon, 14 Aug 2017 08:54:26 -0400
Subject: [PATCH 360/439] add comment to msi2lmp README about symmetry
 limitations

---
 tools/msi2lmp/README | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README
index db9b1aca5e..9ac7af5607 100644
--- a/tools/msi2lmp/README
+++ b/tools/msi2lmp/README
@@ -140,6 +140,8 @@ msi2lmp has the following known limitations:
 - there is no support for auto-equivalences to supplement fully
   parameterized interactions with heuristic ones
 - there is no support for bond increments
+- there is no support for coordinates defined by symmetry operations,
+  i.e. the .mdf file has to be set up for space group P1
 
 ------------------------------------------------------------------------
 

From cee87d7a54b59d65d21ed68a5b7407067ccc8e5a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Tue, 15 Aug 2017 16:19:09 -0400
Subject: [PATCH 361/439] update manual to point to packages.lammps.org instead
 of rpm.lammps.org

---
 doc/src/Manual.txt                   |  2 +-
 doc/src/Section_start.txt            | 54 +++++++++++++++++-----------
 doc/src/tutorial_bash_on_windows.txt |  0
 doc/src/tutorials.txt                |  0
 4 files changed, 34 insertions(+), 22 deletions(-)
 mode change 100755 => 100644 doc/src/tutorial_bash_on_windows.txt
 mode change 100755 => 100644 doc/src/tutorials.txt

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 07f0c8df41..d78df81a5b 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -79,7 +79,7 @@ bug reports and feature requests are mainly coordinated through the
 "LAMMPS project on GitHub."_https://github.com/lammps/lammps
 The lammps.org domain, currently hosting "public continuous integration
 testing"_https://ci.lammps.org/job/lammps/ and "precompiled Linux
-RPM and Windows installer packages"_http://rpm.lammps.org is located
+RPM and Windows installer packages"_http://packages.lammps.org is located
 at Temple University and managed by Richard Berger,
 richard.berger at temple.edu.
 
diff --git a/doc/src/Section_start.txt b/doc/src/Section_start.txt
index 6eef155be2..a25ec11cfe 100644
--- a/doc/src/Section_start.txt
+++ b/doc/src/Section_start.txt
@@ -662,27 +662,25 @@ your own build system. Due to differences between the Windows OS
 and Windows system libraries to Unix-like environments like Linux
 or MacOS, when compiling for Windows a few adjustments may be needed:
 
-Do not set the -DLAMMPS_MEMALIGN define (see LMP_INC makefile variable)
+Do [not] set the -DLAMMPS_MEMALIGN define (see LMP_INC makefile variable)
 Add -lwsock32 -lpsapi to the linker flags (see LIB makefile variable)
-Try adding -static-libgcc or -static or both to the linker flags when your
-LAMMPS executable complains about missing .dll files  :ul
+Try adding -static-libgcc or -static or both to the linker flags when your LAMMPS executable complains about missing .dll files  :ul
 
-Since none of the current LAMMPS core developers
-has significant experience building executables on Windows, we are
-happy to distribute contributed instructions and modifications, but
-we cannot provide support for those.
+Since none of the current LAMMPS core developers has significant
+experience building executables on Windows, we are happy to distribute
+contributed instructions and modifications to improve the situation,
+but we cannot provide support for those.
 
 With the so-called "Anniversary Update" to Windows 10, there is a
 Ubuntu Linux subsystem available for Windows, that can be installed
 and then used to compile/install LAMMPS as if you are running on a
 Ubuntu Linux system instead of Windows.
 
-As an alternative, you can download "daily builds" (and some older
-versions) of the installer packages from
-"rpm.lammps.org/windows.html"_http://rpm.lammps.org/windows.html.
-These executables are built with most optional packages and the
-download includes documentation, potential files, some tools and
-many examples, but no source code.
+As an alternative, you can download pre-compiled installer packages from
+"packages.lammps.org/windows.html"_http://packages.lammps.org/windows.html.
+These executables are built with most optional packages included and the
+download includes documentation, potential files, some tools and many
+examples, but no source code.
 
 :line
 
@@ -1095,7 +1093,7 @@ LAMMPS to be built with one or more of its optional packages.
 :line
 
 On a Windows box, you can skip making LAMMPS and simply download an
-installer package from "here"_http://rpm.lammps.org/windows.html
+installer package from "here"_http://packages.lammps.org/windows.html
 
 For running the non-MPI executable, follow these steps:
 
@@ -1107,18 +1105,27 @@ the [in.lj] input from the bench folder. (e.g. by typing: cd "Documents"). :l
 
 At the command prompt, type "lmp_serial -in in.lj", replacing [in.lj]
 with the name of your LAMMPS input script. :l
+
+The serial executable includes support for multi-threading
+parallelization from the styles in the USER-OMP packages.
+
+To run with, e.g. 4 threads, type "lmp_serial -in in.lj -pk omp 4 -sf omp"
 :ule
 
-For the MPI version, which allows you to run LAMMPS under Windows on
-multiple processors, follow these steps:
+For the MPI version, which allows you to run LAMMPS under Windows with
+the more general message passing parallel library (LAMMPS has been
+designed from ground up to use MPI efficiently), follow these steps:
 
-Download and install
-"MPICH2"_http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads
-for Windows. :ulb,l
+Download and install a compatible MPI library binary package:
+for 32-bit Windows
+"mpich2-1.4.1p1-win-ia32.msi"_download.lammps.org/thirdparty/mpich2-1.4.1p1-win-ia32.msi
+and for 64-bit Windows
+"mpich2-1.4.1p1-win-x86-64.msi"_download.lammps.org/thirdparty/mpich2-1.4.1p1-win-x86-64.msi
+:ulb,l
 
 The LAMMPS Windows installer packages will automatically adjust your
 path for the default location of this MPI package. After the installation
-of the MPICH software, it needs to be integrated into the system.
+of the MPICH2 software, it needs to be integrated into the system.
 For this you need to start a Command Prompt in {Administrator Mode}
 (right click on the icon and select it). Change into the MPICH2
 installation directory, then into the subdirectory [bin] and execute
@@ -1137,7 +1144,7 @@ or
 
 mpiexec -np 4 lmp_mpi -in in.lj :pre
 
-replacing in.lj with the name of your LAMMPS input script. For the latter
+replacing [in.lj] with the name of your LAMMPS input script. For the latter
 case, you may be prompted to enter your password. :l
 
 In this mode, output may not immediately show up on the screen, so if
@@ -1149,6 +1156,11 @@ something like:
 
 lmp_mpi -in in.lj :pre
 
+And the parallel executable also includes OpenMP multi-threading, which
+can be combined with MPI using something like:
+
+mpiexec -localonly 2 lmp_mpi -in in.lj -pk omp 2 -sf omp :pre
+
 :ule
 
 :line
diff --git a/doc/src/tutorial_bash_on_windows.txt b/doc/src/tutorial_bash_on_windows.txt
old mode 100755
new mode 100644
diff --git a/doc/src/tutorials.txt b/doc/src/tutorials.txt
old mode 100755
new mode 100644

From 1d4d2155a23bedcb3bda3c471940dc65fa09a523 Mon Sep 17 00:00:00 2001
From: Steve Plimpton 
Date: Tue, 15 Aug 2017 17:12:07 -0600
Subject: [PATCH 362/439] USER-INTEL add-ons from Mike

---
 doc/src/JPG/user_intel.png                    |  Bin 14487 -> 20491 bytes
 doc/src/accelerate_intel.txt                  |    6 +-
 doc/src/pair_airebo.txt                       |    3 +
 doc/src/pair_charmm.txt                       |    1 +
 doc/src/pair_eam.txt                          |    2 +
 src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi  |    2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_mpich     |    2 +-
 src/MAKE/OPTIONS/Makefile.intel_cpu_openmpi   |    2 +-
 src/USER-INTEL/Install.sh                     |    1 +
 src/USER-INTEL/README                         |    2 +-
 src/USER-INTEL/TEST/README                    |    2 +
 src/USER-INTEL/TEST/in.intel.airebo           |   47 +
 src/USER-INTEL/TEST/in.intel.eam              |    1 -
 src/USER-INTEL/TEST/in.intel.rhodo            |    1 -
 src/USER-INTEL/intel_buffers.cpp              |   47 +-
 src/USER-INTEL/intel_buffers.h                |   18 +-
 src/USER-INTEL/intel_intrinsics_airebo.h      | 2279 ++++++++
 src/USER-INTEL/nbin_intel.cpp                 |   12 +-
 src/USER-INTEL/npair_full_bin_ghost_intel.cpp |  593 ++
 src/USER-INTEL/npair_full_bin_ghost_intel.h   |   55 +
 src/USER-INTEL/npair_intel.cpp                |   25 +-
 src/USER-INTEL/pair_airebo_intel.cpp          | 4891 +++++++++++++++++
 src/USER-INTEL/pair_airebo_intel.h            |  110 +
 src/USER-INTEL/pair_airebo_morse_intel.cpp    |   37 +
 src/USER-INTEL/pair_airebo_morse_intel.h      |   40 +
 src/USER-INTEL/pair_eam_alloy_intel.cpp       |  326 ++
 src/USER-INTEL/pair_eam_alloy_intel.h         |   43 +
 src/USER-INTEL/pair_eam_fs_intel.cpp          |  335 ++
 src/USER-INTEL/pair_eam_fs_intel.h            |   43 +
 src/USER-INTEL/pair_gayberne_intel.cpp        |    2 +-
 .../pair_lj_charmm_coul_charmm_intel.cpp      |  595 ++
 .../pair_lj_charmm_coul_charmm_intel.h        |  100 +
 src/USER-INTEL/pair_rebo_intel.cpp            |   42 +
 src/USER-INTEL/pair_rebo_intel.h              |   40 +
 src/USER-INTEL/pair_sw_intel.cpp              |   19 +-
 35 files changed, 9675 insertions(+), 49 deletions(-)
 create mode 100644 src/USER-INTEL/TEST/in.intel.airebo
 create mode 100644 src/USER-INTEL/intel_intrinsics_airebo.h
 create mode 100644 src/USER-INTEL/npair_full_bin_ghost_intel.cpp
 create mode 100644 src/USER-INTEL/npair_full_bin_ghost_intel.h
 create mode 100644 src/USER-INTEL/pair_airebo_intel.cpp
 create mode 100644 src/USER-INTEL/pair_airebo_intel.h
 create mode 100644 src/USER-INTEL/pair_airebo_morse_intel.cpp
 create mode 100644 src/USER-INTEL/pair_airebo_morse_intel.h
 create mode 100644 src/USER-INTEL/pair_eam_alloy_intel.cpp
 create mode 100644 src/USER-INTEL/pair_eam_alloy_intel.h
 create mode 100644 src/USER-INTEL/pair_eam_fs_intel.cpp
 create mode 100644 src/USER-INTEL/pair_eam_fs_intel.h
 create mode 100644 src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
 create mode 100644 src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h
 create mode 100644 src/USER-INTEL/pair_rebo_intel.cpp
 create mode 100644 src/USER-INTEL/pair_rebo_intel.h

diff --git a/doc/src/JPG/user_intel.png b/doc/src/JPG/user_intel.png
index 302b50124a0429d0f64df1a9979a5265051f8112..7ec83b3207b06c4bbda7d56f2a7d9d94a15d115d 100755
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zwLb^SKN8V&E_%261E$W6jXLWdll1FT&ag4D^M~$)+Qq!dv+8fKXf{fpm`_@iy7FE(
zx87fbHTq9&=KX|RftxcU{c0IpS^KG74nNbZsf0N#A;y$DH~hBZ_N1u^RCyoKzxpDk
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C<%a
 0"	then "processors * * * grid numa"
+
+variable            root getenv LMP_ROOT
+
+units		    metal
+atom_style	    atomic
+
+read_data	    ${root}/examples/airebo/data.airebo
+
+replicate	    ${xx} ${yy} ${zz}
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    airebo 3.0 1 1
+pair_coeff	    * * ${root}/potentials/CH.airebo C H
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    50
+
+if "$p > 0"	then "run_style verlet/power"
+
+if "$w > 0"	then "run $w"
+run		${rr}
diff --git a/src/USER-INTEL/TEST/in.intel.eam b/src/USER-INTEL/TEST/in.intel.eam
index 5a3b3064af..6486b22ee9 100644
--- a/src/USER-INTEL/TEST/in.intel.eam
+++ b/src/USER-INTEL/TEST/in.intel.eam
@@ -5,7 +5,6 @@ variable	w index 10      # Warmup Timesteps
 variable	t index 3100    # Main Run Timesteps
 variable	m index 1       # Main Run Timestep Multiplier
 variable	n index 0       # Use NUMA Mapping for Multi-Node
-variable	b index 3       # Neighbor binsize
 variable	p index 0       # Use Power Measurement
 
 variable	x index 4
diff --git a/src/USER-INTEL/TEST/in.intel.rhodo b/src/USER-INTEL/TEST/in.intel.rhodo
index 05145d79c0..7ce7eb4452 100644
--- a/src/USER-INTEL/TEST/in.intel.rhodo
+++ b/src/USER-INTEL/TEST/in.intel.rhodo
@@ -5,7 +5,6 @@ variable	w index 10	# Warmup Timesteps
 variable	t index 520	# Main Run Timesteps
 variable	m index 1	# Main Run Timestep Multiplier
 variable	n index 0	# Use NUMA Mapping for Multi-Node
-variable        b index 3       # Neighbor binsize
 variable	p index 0	# Use Power Measurement
 variable	c index 0	# 1 to use collectives for PPPM
 variable        d index 1       # 1 to use 'diff ad' for PPPM
diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp
index 3664bc248b..b4b664cb94 100644
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@@ -30,6 +30,9 @@ IntelBuffers::IntelBuffers(class LAMMPS *lmp_in) :
   _off_map_listlocal = 0;
   _ccachex = 0;
   _ncache_alloc = 0;
+  _ncachetag = 0;
+  _cutneighsq = 0;
+  _cutneighghostsq = 0;
   #ifdef _LMP_INTEL_OFFLOAD
   _separate_buffers = 0;
   _off_f = 0;
@@ -447,12 +450,17 @@ void IntelBuffers::free_ncache()
     flt_t *ncachez = _ncachez;
     int *ncachej = _ncachej;
     int *ncachejtype = _ncachejtype;
+    int *ncachetag = _ncachetag;
 
     #ifdef _LMP_INTEL_OFFLOAD
     if (_off_ncache) {
       #pragma offload_transfer target(mic:_cop) \
         nocopy(ncachex,ncachey,ncachez,ncachej:alloc_if(0) free_if(1)) \
         nocopy(ncachejtype:alloc_if(0) free_if(1))
+      if (ncachetag) {
+        #pragma offload_transfer target(mic:_cop) \
+          nocopy(ncachetag:alloc_if(0) free_if(1))
+      }
     }
     _off_ncache = 0;
     #endif
@@ -462,8 +470,10 @@ void IntelBuffers::free_ncache()
     lmp->memory->destroy(ncachez);
     lmp->memory->destroy(ncachej);
     lmp->memory->destroy(ncachejtype);
-
+    if (ncachetag)
+      lmp->memory->destroy(ncachetag);
     _ncache_alloc = 0;
+    _ncachetag = 0;
   }
 }
 
@@ -480,7 +490,7 @@ void IntelBuffers::grow_ncache(const int off_flag,
   const int vsize = _ncache_stride * nt;
 
   if (_ncache_alloc) {
-    if (vsize > _ncache_alloc)
+    if (vsize > _ncache_alloc || (need_tag() && _ncachetag == 0))
       free_ncache();
     #ifdef _LMP_INTEL_OFFLOAD
     else if (off_flag && _off_ncache == 0)
@@ -495,6 +505,8 @@ void IntelBuffers::grow_ncache(const int off_flag,
   lmp->memory->create(_ncachez, vsize, "_ncachez");
   lmp->memory->create(_ncachej, vsize, "_ncachej");
   lmp->memory->create(_ncachejtype, vsize, "_ncachejtype");
+  if (need_tag())
+    lmp->memory->create(_ncachetag, vsize, "_ncachetag");
 
   _ncache_alloc = vsize;
 
@@ -513,6 +525,14 @@ void IntelBuffers::grow_ncache(const int off_flag,
         nocopy(ncachez,ncachej:length(vsize) alloc_if(1) free_if(0)) \
         nocopy(ncachejtype:length(vsize) alloc_if(1) free_if(0))
     }
+    int tsize = vsize;
+    if (!need_tag()) {
+      tsize = 16;
+      lmp->memory->create(_ncachetag, tsize, "_ncachetag");
+    }
+    int *ncachetag = _ncachetag;
+    #pragma offload_transfer target(mic:_cop)			\
+      nocopy(ncachetag:length(tsize) alloc_if(1) free_if(0))
     _off_ncache = 1;
   }
   #endif
@@ -548,7 +568,8 @@ void IntelBuffers::fdotr_reduce(const int nall,
 /* ---------------------------------------------------------------------- */
 
 template 
-void IntelBuffers::set_ntypes(const int ntypes)
+void IntelBuffers::set_ntypes(const int ntypes, 
+					    const int use_ghost_cut)
 {
   if (ntypes != _ntypes) {
     if (_ntypes > 0) {
@@ -558,16 +579,34 @@ void IntelBuffers::set_ntypes(const int ntypes)
         #pragma offload_transfer target(mic:_cop) \
           nocopy(cutneighsqo:alloc_if(0) free_if(1))
       }
+      flt_t * cutneighghostsqo;
+      if (_cutneighghostsq && _off_threads > 0 && cutneighghostsqo != 0) {
+	cutneighghostsqo = _cutneighghostsq[0];
+        #pragma offload_transfer target(mic:_cop) \
+          nocopy(cutneighghostsqo:alloc_if(0) free_if(1))
+      }
       #endif
       lmp->memory->destroy(_cutneighsq);
+      if (_cutneighghostsq != 0) lmp->memory->destroy(_cutneighghostsq);
     }
     if (ntypes > 0) {
       lmp->memory->create(_cutneighsq, ntypes, ntypes, "_cutneighsq");
+      if (use_ghost_cut)
+	lmp->memory->create(_cutneighghostsq, ntypes, ntypes, 
+			    "_cutneighghostsq");
       #ifdef _LMP_INTEL_OFFLOAD
       flt_t * cutneighsqo = _cutneighsq[0];
+      const int ntypes2 = ntypes * ntypes;
       if (_off_threads > 0 && cutneighsqo != NULL) {
         #pragma offload_transfer target(mic:_cop) \
-          nocopy(cutneighsqo:length(ntypes * ntypes) alloc_if(1) free_if(0))
+          nocopy(cutneighsqo:length(ntypes2) alloc_if(1) free_if(0))
+      }
+      if (use_ghost_cut) {
+        flt_t * cutneighghostsqo = _cutneighghostsq[0];
+        if (_off_threads > 0 && cutneighghostsqo != NULL) {
+          #pragma offload_transfer target(mic:_cop) \
+            nocopy(cutneighghostsqo:length(ntypes2) alloc_if(1) free_if(0))
+        }
       }
       #endif
     }
diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h
index 7a7640a203..8040715b2e 100644
--- a/src/USER-INTEL/intel_buffers.h
+++ b/src/USER-INTEL/intel_buffers.h
@@ -109,12 +109,14 @@ class IntelBuffers {
 
   void free_ncache();
   void grow_ncache(const int off_flag, const int nthreads);
+  void grow_ncachetag(const int off_flag, const int nthreads);
   inline int ncache_stride() { return _ncache_stride; }
   inline flt_t * get_ncachex() { return _ncachex; }
   inline flt_t * get_ncachey() { return _ncachey; }
   inline flt_t * get_ncachez() { return _ncachez; }
   inline int * get_ncachej() { return _ncachej; }
   inline int * get_ncachejtype() { return _ncachejtype; }
+  inline int * get_ncachetag() { return _ncachetag; }
 
   inline int get_max_nbors() {
     int mn = lmp->neighbor->oneatom * sizeof(int) /
@@ -131,7 +133,7 @@ class IntelBuffers {
       _grow_nbor_list(list, nlocal, nthreads, offload_end, pack_width);
   }
 
-  void set_ntypes(const int ntypes);
+  void set_ntypes(const int ntypes, const int use_ghost_cut = 0);
 
   inline int * firstneigh(const NeighList *list) { return _list_alloc; }
   inline int * cnumneigh(const NeighList *list) { return _cnumneigh; }
@@ -162,6 +164,7 @@ class IntelBuffers {
   inline void zero_ev()
     { for (int i = 0; i < 8; i++) _ev_global[i] = _ev_global_host[i] = 0.0; }
   inline flt_t ** get_cutneighsq() { return _cutneighsq; }
+  inline flt_t ** get_cutneighghostsq() { return _cutneighghostsq; }
   inline int get_off_threads() { return _off_threads; }
   #ifdef _LMP_INTEL_OFFLOAD
   inline void set_off_params(const int n, const int cop,
@@ -274,13 +277,10 @@ class IntelBuffers {
              used_ghost * sizeof(flt_t));
     }
   }
+  #endif
 
   inline int need_tag() { return _need_tag; }
   inline void need_tag(const int nt) { _need_tag = nt; }
-  #else
-  inline int need_tag() { return 0; }
-  inline void need_tag(const int nt) { }
-  #endif
 
   double memory_usage(const int nthreads);
 
@@ -298,7 +298,7 @@ class IntelBuffers {
   int _list_alloc_atoms;
   int *_list_alloc, *_cnumneigh, *_atombin, *_binpacked;
 
-  flt_t **_cutneighsq;
+  flt_t **_cutneighsq, **_cutneighghostsq;
   int _ntypes;
 
   int _ccache_stride;
@@ -307,7 +307,10 @@ class IntelBuffers {
 
   int _ncache_stride, _ncache_alloc;
   flt_t *_ncachex, *_ncachey, *_ncachez;
-  int *_ncachej, *_ncachejtype;
+  int *_ncachej, *_ncachejtype, *_ncachetag;
+
+  int _need_tag, _host_nmax;
+
   #ifdef LMP_USE_AVXCD
   int _ccache_stride3;
   acc_t * _ccachef;
@@ -324,7 +327,6 @@ class IntelBuffers {
   int *_off_map_special, *_off_map_nspecial, *_off_map_tag;
   int *_off_map_numneigh;
   bool _off_list_alloc;
-  int _need_tag, _host_nmax;
   #endif
 
   int _buf_size, _buf_local_size;
diff --git a/src/USER-INTEL/intel_intrinsics_airebo.h b/src/USER-INTEL/intel_intrinsics_airebo.h
new file mode 100644
index 0000000000..7b091a4ba1
--- /dev/null
+++ b/src/USER-INTEL/intel_intrinsics_airebo.h
@@ -0,0 +1,2279 @@
+#ifndef LMP_INTEL_AIREBO_SCALAR
+# ifdef __INTEL_COMPILER
+#  if defined(__MIC__) || defined(__AVX512F__)
+#   define LMP_INTEL_AIREBO_512
+#  elif defined(__AVX__)
+#   define LMP_INTEL_AIREBO_256
+#  else
+#   define LMP_INTEL_AIREBO_SCALAR
+#  endif
+# else
+#  define LMP_INTEL_AIREBO_SCALAR
+# endif
+#endif
+
+#ifdef LMP_INTEL_AIREBO_512
+
+#include 
+#include 
+
+#define VEC_INLINE __attribute__((always_inline))
+
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_LEN 8
+#  define FVEC_SUFFIX(a) a##pd
+#  define FVEC_SUFFIX_MASK(a) a##pd_mask
+#  define FVEC_MASK_T __mmask8
+#  define FVEC_VEC_T __m512d
+#  define FVEC_SCAL_T double
+#  define IVEC_NAME ivec8
+#  define FVEC_NAME fvec8pd
+#  define BVEC_NAME bvec8
+#  define AVEC_NAME avec8pd
+#else
+#  undef FVEC_LEN
+#  undef FVEC_SUFFIX
+#  undef FVEC_SUFFIX_MASK
+#  undef FVEC_MASK_T
+#  undef FVEC_VEC_T
+#  undef FVEC_SCAL_T
+#  undef IVEC_NAME
+#  undef FVEC_NAME
+#  undef BVEC_NAME
+#  undef AVEC_NAME
+
+#  define FVEC_LEN 16
+#  define FVEC_SUFFIX(a) a##ps
+#  define FVEC_SUFFIX_MASK(a) a##ps_mask
+#  define FVEC_MASK_T __mmask16
+#  define FVEC_VEC_T __m512
+#  define FVEC_SCAL_T float
+#  define IVEC_NAME ivec16
+#  define FVEC_NAME fvec16ps
+#  define BVEC_NAME bvec16
+#  define AVEC_NAME avec16ps
+#endif
+
+namespace mm512 {
+
+#ifndef __AVX512F__
+
+#ifndef FVEC_FIRST_PASS
+VEC_INLINE static inline __m512i _mm512_mask_expand_epi32(__m512i src, 
+							  __mmask16 k, 
+							  __m512i a) {
+  int buf[16] __attribute__((aligned(64)));
+  _mm512_store_epi32(buf, a);
+  return _mm512_mask_loadunpacklo_epi32(src, k, buf);
+}
+VEC_INLINE static inline __m512i _mm512_maskz_expand_epi32(__mmask16 k, 
+							   __m512i a) {
+  int buf[16] __attribute__((aligned(64)));
+  _mm512_store_epi32(buf, a);
+  return _mm512_mask_loadunpacklo_epi32(_mm512_setzero_epi32(), k, buf);
+}
+VEC_INLINE static inline __m512i _mm512_mask_compress_epi32(__m512i src, 
+							    __mmask16 k, 
+							    __m512i a) {
+  int buf[16] __attribute__((aligned(64)));
+  _mm512_store_epi32(buf, src);
+  _mm512_mask_packstorelo_epi32(buf, k, a);
+  return _mm512_load_epi32(buf);
+}
+VEC_INLINE static inline __m512i _mm512_maskz_compress_epi32(__mmask16 k, 
+							     __m512i a) {
+  int buf[16] __attribute__((aligned(64))) = {0};
+  _mm512_mask_packstorelo_epi32(buf, k, a);
+  return _mm512_load_epi32(buf);
+}
+
+VEC_INLINE static inline void _mm512_mask_compressstoreu_epi32(int * dest, 
+							       __mmask16 mask, 
+							       __m512i src) {
+  _mm512_mask_packstorelo_epi32(dest, mask, src);
+  _mm512_mask_packstorehi_epi32(dest + 16, mask, src);
+}
+
+VEC_INLINE static inline __m512i _mm512_mask_loadu_epi32(__m512i src, 
+							 __mmask16 k, 
+							 const int * mem_addr) {
+  assert((k & (k + 1)) == 0);
+  __m512i ret = _mm512_mask_loadunpacklo_epi32(src, k, mem_addr);
+  ret = _mm512_mask_loadunpackhi_epi32(ret, k, mem_addr + 16);
+  return ret;
+}
+VEC_INLINE static inline __m512i _mm512_maskz_loadu_epi32(__mmask16 k, 
+							const int * mem_addr) {
+  assert((k & (k + 1)) == 0);
+  __m512i ret = _mm512_mask_loadunpacklo_epi32(_mm512_setzero_epi32(), k, 
+					       mem_addr);
+  ret = _mm512_mask_loadunpackhi_epi32(ret, k, mem_addr + 16);
+  return ret;
+}
+VEC_INLINE static inline void _mm512_mask_storeu_epi32(int * dest, 
+						       __mmask16 mask, 
+						       __m512i src) {
+  assert((mask & (mask + 1)) == 0);
+  _mm512_mask_packstorelo_epi32(dest, mask, src);
+  _mm512_mask_packstorehi_epi32(dest + 16, mask, src);
+}
+#endif
+
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_mask_expand_)
+  (FVEC_VEC_T src, __mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64)));
+  FVEC_SUFFIX(_mm512_store_)(buf, a);
+  return FVEC_SUFFIX(_mm512_mask_loadunpacklo_)(src, k, buf);
+}
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_maskz_expand_)
+  (__mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64)));
+  FVEC_SUFFIX(_mm512_store_)(buf, a);
+  return FVEC_SUFFIX(_mm512_mask_loadunpacklo_)(FVEC_SUFFIX(_mm512_setzero_)(),
+						k, buf);
+}
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_mask_compress_)
+  (FVEC_VEC_T src, __mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64)));
+  FVEC_SUFFIX(_mm512_store_)(buf, src);
+  FVEC_SUFFIX(_mm512_mask_packstorelo_)(buf, k, a);
+  return FVEC_SUFFIX(_mm512_load_)(buf);
+}
+VEC_INLINE static inline FVEC_VEC_T FVEC_SUFFIX(_mm512_maskz_compress_)
+  (__mmask16 k, FVEC_VEC_T a) {
+  FVEC_SCAL_T buf[FVEC_LEN] __attribute__((aligned(64))) = {0};
+  FVEC_SUFFIX(_mm512_mask_packstorelo_)(buf, k, a);
+  return FVEC_SUFFIX(_mm512_load_)(buf);
+}
+VEC_INLINE static inline void FVEC_SUFFIX(_mm512_mask_storeu_)
+  (FVEC_SCAL_T * dest, FVEC_MASK_T mask, FVEC_VEC_T src) {
+  assert((mask & (mask + 1)) == 0);
+  FVEC_SUFFIX(_mm512_mask_packstorelo_)(dest, mask, src);
+  FVEC_SUFFIX(_mm512_mask_packstorehi_)(dest + FVEC_LEN, mask, src);
+}
+#endif
+
+
+class FVEC_NAME;
+class IVEC_NAME;
+class AVEC_NAME;
+class BVEC_NAME {
+  friend class FVEC_NAME;
+  friend class IVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==16
+  friend class avec16pd;
+# endif
+  FVEC_MASK_T val_;
+  VEC_INLINE BVEC_NAME(const FVEC_MASK_T &v) : val_(v) {}
+public:
+  VEC_INLINE BVEC_NAME() {}
+  VEC_INLINE static BVEC_NAME kand(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return _mm512_kand(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME kandn(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return _mm512_kandn(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME knot(const BVEC_NAME &a) {
+    return _mm512_knot(a.val_);
+  }
+  VEC_INLINE static int kortestz(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return _mm512_kortestz(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME masku_compress(const BVEC_NAME &mask, 
+					     const BVEC_NAME &a) {
+    const __m512i c_i1 = _mm512_set1_epi32(1);
+    __m512i a_int_vec = _mm512_mask_blend_epi32(a.val_, _mm512_setzero_epi32(),
+						c_i1);
+    __m512i compressed = _mm512_mask_compress_epi32(_mm512_undefined_epi32(),
+						    mask.val_, a_int_vec);
+    return _mm512_cmpeq_epi32_mask(compressed, c_i1);
+  }
+  VEC_INLINE static BVEC_NAME mask_expand(const BVEC_NAME &src, 
+					  const BVEC_NAME &mask,
+					  const BVEC_NAME &a) {
+    const __m512i c_i1 = _mm512_set1_epi32(1);
+    __m512i a_int_vec = _mm512_mask_blend_epi32(a.val_, _mm512_setzero_epi32(),
+						c_i1);
+    __m512i src_int_vec = _mm512_mask_blend_epi32(src.val_, 
+						  _mm512_setzero_epi32(), c_i1);
+    __m512i compressed = _mm512_mask_expand_epi32(src_int_vec, mask.val_,
+						  a_int_vec);
+    return _mm512_cmpeq_epi32_mask(compressed, c_i1);
+  }
+  VEC_INLINE static BVEC_NAME full() {
+    return static_cast(0xFFFF);
+  }
+  VEC_INLINE static BVEC_NAME empty() {
+    return 0;
+  }
+  VEC_INLINE static BVEC_NAME only(int n) {
+    return full().val_ >> (FVEC_LEN - n);
+  }
+  VEC_INLINE static BVEC_NAME after(int n) {
+    return full().val_ << n;
+  }
+  VEC_INLINE static BVEC_NAME onlyafter(int only, int after) {
+    return (full().val_ >> (FVEC_LEN - only)) << after;
+  }
+  VEC_INLINE static int popcnt(const BVEC_NAME &a) {
+    return _popcnt32(a.val_);
+  }
+  VEC_INLINE static bool test_all_unset(const BVEC_NAME &a) {
+    return _mm512_kortestz(a.val_, a.val_);
+  }
+  VEC_INLINE static bool test_any_set(const BVEC_NAME &a) {
+    return ! test_all_unset(a);
+  }
+  VEC_INLINE static bool test_at(const BVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    return a.val_ & (1 << i);
+  }
+  VEC_INLINE BVEC_NAME operator &(const BVEC_NAME &b) const {
+    return _mm512_kand(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator |(const BVEC_NAME &b) const {
+    return _mm512_kor(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator ~() const {
+    return _mm512_knot(val_);
+  }
+};
+
+class IVEC_NAME {
+  friend class FVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==16
+  friend class avec16pd;
+# endif
+  __m512i val_;
+  VEC_INLINE IVEC_NAME(const __m512i &v) : val_(v) {}
+public:
+  static const int VL = 16;
+  VEC_INLINE IVEC_NAME() {}
+
+  #define IVEC_MASK_BINFN_B(the_name)                                \
+    VEC_INLINE static BVEC_NAME the_name(const IVEC_NAME &a,	     \
+      const IVEC_NAME &b) {					     \
+      return _mm512_##the_name##_epi32_mask(a.val_, b.val_);         \
+    }								     \
+    VEC_INLINE static BVEC_NAME mask_##the_name(			\
+						const BVEC_NAME &mask,	\
+						  const IVEC_NAME &a,	\
+						  const IVEC_NAME &b    \
+						  ) {			\
+      return _mm512_mask_##the_name##_epi32_mask(			\
+      mask.val_, a.val_, b.val_);					\
+    }
+  IVEC_MASK_BINFN_B(cmpeq)
+  IVEC_MASK_BINFN_B(cmplt)
+  IVEC_MASK_BINFN_B(cmpneq)
+  IVEC_MASK_BINFN_B(cmpgt)
+
+  #define IVEC_MASK_BINFN_I(the_name)					\
+    VEC_INLINE static IVEC_NAME mask_##the_name(			\
+        const IVEC_NAME &src, const BVEC_NAME &mask,                    \
+        const IVEC_NAME &a, const IVEC_NAME &b                          \
+    ) {                                                                 \
+       return _mm512_mask_##the_name##_epi32(				\
+        src.val_, mask.val_, a.val_, b.val_);                           \
+    }
+  IVEC_MASK_BINFN_I(add)
+  VEC_INLINE static IVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const IVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return _mm512_mask_blend_epi32(mask.val_, a.val_, b.val_);
+  }
+
+  #define IVEC_BINFN_I(the_name)                                     \
+    VEC_INLINE static IVEC_NAME the_name(const IVEC_NAME &a,	     \
+					 const IVEC_NAME &b) {	     \
+      return _mm512_##the_name##_epi32(a.val_, b.val_);              \
+    }
+  IVEC_BINFN_I(mullo)
+  IVEC_BINFN_I(srlv)
+  VEC_INLINE static IVEC_NAME the_and(const IVEC_NAME &a, const IVEC_NAME &b) {
+    return _mm512_and_epi32(a.val_, b.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME mask_expand(
+      const IVEC_NAME &src, const BVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return _mm512_mask_expand_epi32(src.val_,
+      a.val_, b.val_);
+  }
+  VEC_INLINE static IVEC_NAME masku_compress(
+      const BVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return _mm512_mask_compress_epi32(_mm512_undefined_epi32(), a.val_, b.val_);
+  }
+
+  VEC_INLINE static int at(const IVEC_NAME &a, int b) {
+    int data[16] __attribute__((aligned(64)));
+    _mm512_store_epi32(data, a.val_);
+    return data[b];
+  }
+
+  VEC_INLINE static IVEC_NAME load(const int * src) {
+    return _mm512_load_epi32(src);
+  }
+  VEC_INLINE static IVEC_NAME mask_loadu(const BVEC_NAME &mask, 
+                                         const int * src) {
+    assert((mask.val_ & (mask.val_ + 1)) == 0);
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    return _mm512_mask_loadu_epi32(_mm512_undefined_epi32(), mask.val_, src);
+  }
+  VEC_INLINE static IVEC_NAME maskz_loadu(const BVEC_NAME &mask, 
+                                          const int * src) {
+    assert((mask.val_ & (mask.val_ + 1)) == 0);
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    return _mm512_maskz_loadu_epi32(mask.val_, src);
+  }
+  VEC_INLINE static void mask_storeu(const BVEC_NAME &mask, int * dest, 
+    const IVEC_NAME &src) {
+    assert((mask.val_ & (mask.val_ + 1)) == 0);
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    _mm512_mask_storeu_epi32(dest, mask.val_, src.val_);
+  }
+  VEC_INLINE static void store(int * dest, const IVEC_NAME &src) {
+    _mm512_store_epi32(dest, src.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME mask_gather(
+      const IVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx, 
+      const int * mem, const int scale
+  ) {
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    assert(scale == sizeof(int));
+    return _mm512_mask_i32gather_epi32(src.val_, mask.val_, idx.val_, mem, 
+      sizeof(int));
+  }
+  VEC_INLINE static void mask_i32scatter(
+      int * mem, const BVEC_NAME &mask, const IVEC_NAME &idx, 
+      const IVEC_NAME &a, const int scale
+  ) {
+    assert(mask.val_ <= BVEC_NAME::full().val_);
+    assert(scale == sizeof(int));
+    _mm512_mask_i32scatter_epi32(mem, mask.val_, idx.val_, a.val_, sizeof(int));
+  }
+
+  VEC_INLINE static void mask_compressstore(const BVEC_NAME &mask, int * dest,
+    const IVEC_NAME &src) {
+    _mm512_mask_compressstoreu_epi32(dest, mask.val_, src.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME set1(int i) {
+    return _mm512_set1_epi32(i);
+  }
+  VEC_INLINE static IVEC_NAME setzero() {
+    return _mm512_setzero_epi32();
+  }
+  VEC_INLINE static IVEC_NAME undefined() {
+    return _mm512_undefined_epi32();
+  }
+
+  VEC_INLINE IVEC_NAME operator +(const IVEC_NAME &b) const {
+    return _mm512_add_epi32(this->val_, b.val_);
+  }
+  VEC_INLINE static void print(const char * str, const IVEC_NAME &a) {
+    int data[8] __attribute__((aligned(32)));
+    store(data, a);
+    printf("%s:", str);
+    for (int i = 0; i < FVEC_LEN; i++) {
+      printf(" %d", data[i]);
+    }
+    printf("\n");
+  }
+};
+
+class FVEC_NAME {
+  friend class AVEC_NAME;
+#if FVEC_LEN==16
+  friend class avec16pd;
+#endif
+  FVEC_VEC_T val_;
+  VEC_INLINE FVEC_NAME(const FVEC_VEC_T &v) : val_(v) {}
+public:
+  static const int VL = FVEC_LEN;
+  VEC_INLINE FVEC_NAME() {}
+  VEC_INLINE static FVEC_SCAL_T at(const FVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    FVEC_SCAL_T data[FVEC_LEN] __attribute__((aligned(64)));
+    FVEC_SUFFIX(_mm512_store_)(data, a.val_);
+    return data[i];
+  }
+  VEC_INLINE static bool fast_compress() { return true; }
+
+  #define FVEC_MASK_BINFN_B(the_name)                                \
+    VEC_INLINE static BVEC_NAME the_name(const FVEC_NAME &a,         \
+                                         const FVEC_NAME &b) {	     \
+      return FVEC_SUFFIX_MASK(_mm512_##the_name##_)(a.val_, b.val_); \
+    }                                                                \
+    VEC_INLINE static BVEC_NAME mask_##the_name(                     \
+        const BVEC_NAME &mask,                                       \
+        const FVEC_NAME &a, const FVEC_NAME &b                       \
+    ) {                                                              \
+      return FVEC_SUFFIX_MASK(_mm512_mask_##the_name##_)(            \
+        mask.val_, a.val_, b.val_);                                  \
+    }
+  FVEC_MASK_BINFN_B(cmple)
+  FVEC_MASK_BINFN_B(cmplt)
+  FVEC_MASK_BINFN_B(cmpneq)
+  FVEC_MASK_BINFN_B(cmpnle)
+  FVEC_MASK_BINFN_B(cmpnlt)
+
+  #define FVEC_UNFN_F(the_name)                                      \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a) {       \
+      return FVEC_SUFFIX(_mm512_##the_name##_)(a.val_);              \
+    }
+  FVEC_UNFN_F(abs)
+  FVEC_UNFN_F(exp)
+  FVEC_UNFN_F(invsqrt)
+  FVEC_UNFN_F(recip)
+  FVEC_UNFN_F(sqrt)
+
+  #define FVEC_MASK_UNFN_F(the_name)                                 \
+    VEC_INLINE static FVEC_NAME mask_##the_name(                     \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a                                           \
+    ) {                                                              \
+      return FVEC_SUFFIX(_mm512_mask_##the_name##_)(                 \
+        src.val_, mask.val_, a.val_);                                \
+    }
+  FVEC_MASK_UNFN_F(cos)
+  FVEC_MASK_UNFN_F(recip)
+  FVEC_MASK_UNFN_F(sqrt)
+
+  #define FVEC_BINFN_F(the_name)                                     \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a,         \
+                                         const FVEC_NAME &b) {       \
+      return FVEC_SUFFIX(_mm512_##the_name##_)(a.val_, b.val_);      \
+    }
+  FVEC_BINFN_F(max)
+  FVEC_BINFN_F(min)
+
+  #define FVEC_MASK_BINFN_F(the_name)                                \
+    VEC_INLINE static FVEC_NAME mask_##the_name(                     \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a, const FVEC_NAME &b                       \
+    ) {                                                              \
+      return FVEC_SUFFIX(_mm512_mask_##the_name##_)(                 \
+        src.val_, mask.val_, a.val_, b.val_);                        \
+    }
+  FVEC_MASK_BINFN_F(add)
+  FVEC_MASK_BINFN_F(div)
+  FVEC_MASK_BINFN_F(mul)
+  FVEC_MASK_BINFN_F(sub)
+  VEC_INLINE static FVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const FVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_blend_)(mask.val_, a.val_, b.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME mask_expand(
+      const FVEC_NAME &src, const BVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_expand_)(src.val_,
+      a.val_, b.val_);
+  }
+  VEC_INLINE static FVEC_NAME masku_compress(
+      const BVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_compress_)(FVEC_SUFFIX(_mm512_undefined_)(),
+						a.val_, b.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME set1(const FVEC_SCAL_T &a) {
+    return FVEC_SUFFIX(_mm512_set1_)(a);
+  }
+  VEC_INLINE static FVEC_NAME setzero() {
+    return FVEC_SUFFIX(_mm512_setzero_)();
+  }
+  VEC_INLINE static FVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm512_undefined_)();
+  }
+
+  VEC_INLINE static FVEC_NAME load(const FVEC_SCAL_T *mem) {
+    return FVEC_SUFFIX(_mm512_load_)(mem);
+  }
+  VEC_INLINE static void mask_storeu(const BVEC_NAME &mask, FVEC_SCAL_T * dest,
+				       const FVEC_NAME &a) {
+    FVEC_SUFFIX(_mm512_mask_storeu_)(dest, mask.val_, a.val_);
+  }
+  VEC_INLINE static void store(FVEC_SCAL_T * dest, const FVEC_NAME &a) {
+    FVEC_SUFFIX(_mm512_store_)(dest, a.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME gather(const IVEC_NAME &idx, 
+				     const FVEC_SCAL_T * mem, 
+				     const int scale) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    return FVEC_SUFFIX(_mm512_i32logather_)(idx.val_, mem, sizeof(FVEC_SCAL_T));
+#   else
+    return FVEC_SUFFIX(_mm512_i32gather_)(idx.val_, mem, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+  VEC_INLINE static FVEC_NAME mask_gather(
+      const FVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    return FVEC_SUFFIX(_mm512_mask_i32logather_)(src.val_, mask.val_, idx.val_,
+                       mem, sizeof(FVEC_SCAL_T));
+#   else
+    return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_,
+                       mem, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+
+  VEC_INLINE static void gather_3_adjacent(const IVEC_NAME &idx, 
+					   const FVEC_SCAL_T * mem, 
+					   const int scale, 
+					   FVEC_NAME * out_0, 
+					   FVEC_NAME * out_1, 
+					   FVEC_NAME * out_2) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    *out_0 = FVEC_NAME::gather(idx, mem + 0, scale);
+    *out_1 = FVEC_NAME::gather(idx, mem + 1, scale);
+    *out_2 = FVEC_NAME::gather(idx, mem + 2, scale);
+  }
+  VEC_INLINE static void gather_4_adjacent(const IVEC_NAME &idx, 
+					   const FVEC_SCAL_T * mem, 
+					   const int scale, FVEC_NAME * out_0,
+					   FVEC_NAME * out_1, 
+					   FVEC_NAME * out_2, 
+					   FVEC_NAME * out_3) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    *out_0 = FVEC_NAME::gather(idx, mem + 0, scale);
+    *out_1 = FVEC_NAME::gather(idx, mem + 1, scale);
+    *out_2 = FVEC_NAME::gather(idx, mem + 2, scale);
+    *out_3 = FVEC_NAME::gather(idx, mem + 3, scale);
+  }
+
+  VEC_INLINE static FVEC_SCAL_T mask_reduce_add(const BVEC_NAME &mask, 
+						const FVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm512_mask_reduce_add_)(mask.val_, a.val_);
+  }
+  VEC_INLINE static FVEC_SCAL_T reduce_add(const FVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm512_reduce_add_)(a.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME unpackloepi32(const FVEC_NAME &a) {
+#   if FVEC_LEN==8
+    return _mm512_maskz_compress_epi32(0x5555, _mm512_castpd_si512(a.val_));
+#   else
+    return _mm512_castps_si512(a.val_);
+#   endif
+  }
+
+  VEC_INLINE static FVEC_NAME mask_sincos(
+      FVEC_NAME * cos, const FVEC_NAME &src_a, const FVEC_NAME &src_b,
+      const BVEC_NAME &mask, const FVEC_NAME &arg
+  ) {
+    return FVEC_SUFFIX(_mm512_mask_sincos_)(&cos->val_, src_a.val_, src_b.val_,
+      mask.val_, arg.val_);
+  }
+
+  #define FVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline FVEC_NAME operator the_sym(const FVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm512_##the_name##_)(this->val_, b.val_);            \
+  }
+  FVEC_BINOP(+, add)
+  FVEC_BINOP(-, sub)
+  FVEC_BINOP(*, mul)
+  FVEC_BINOP(/, div)
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    #ifdef __AVX512PF__
+    _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, 
+      sizeof(FVEC_SCAL_T), _MM_HINT_T0);
+    #endif
+  }
+};
+
+class AVEC_NAME {
+  FVEC_VEC_T val_;
+  VEC_INLINE AVEC_NAME(const FVEC_VEC_T &a) : val_(a) {}
+public:
+  VEC_INLINE AVEC_NAME(const FVEC_NAME &a) : val_(a.val_) {}
+  VEC_INLINE static AVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm512_undefined_)();
+  }
+  VEC_INLINE static AVEC_NAME mask_gather(
+      const AVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    return FVEC_SUFFIX(_mm512_mask_i32logather_)(src.val_, mask.val_, idx.val_,
+						 mem, sizeof(FVEC_SCAL_T));
+#   else
+    return FVEC_SUFFIX(_mm512_mask_i32gather_)(src.val_, mask.val_, idx.val_,
+                                               mem, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      FVEC_SCAL_T * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const AVEC_NAME &a, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==8
+    FVEC_SUFFIX(_mm512_mask_i32loscatter_)(mem, mask.val_, idx.val_, a.val_, 
+					   sizeof(FVEC_SCAL_T));
+#   else
+    FVEC_SUFFIX(_mm512_mask_i32scatter_)(mem, mask.val_, idx.val_, a.val_, 
+					 sizeof(FVEC_SCAL_T));
+#   endif
+  }
+
+  #define AVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline AVEC_NAME operator the_sym(const AVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm512_##the_name##_)(this->val_, b.val_);            \
+  }
+  AVEC_BINOP(-, sub)
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, 
+				      sizeof(FVEC_SCAL_T), _MM_HINT_T0);
+  }
+};
+
+#if FVEC_LEN==16
+class avec16pd {
+  __m512d lo_, hi_;
+  VEC_INLINE avec16pd(const __m512d &lo, const __m512d &hi) : lo_(lo), hi_(hi) 
+    {}
+  VEC_INLINE static __mmask8 get_bvec_hi(__mmask16 a) {
+    return a >> 8;
+  }
+  VEC_INLINE static __m512i get_ivec_hi(__m512i a) {
+    return _mm512_permute4f128_epi32(a, _MM_PERM_BADC);
+  }
+public:
+  VEC_INLINE avec16pd(const FVEC_NAME &a) {
+    lo_ = _mm512_cvtpslo_pd(a.val_);
+    hi_ = _mm512_cvtpslo_pd(_mm512_permute4f128_ps(a.val_, _MM_PERM_BADC));
+  }
+  VEC_INLINE static avec16pd undefined() {
+    return avec16pd(_mm512_undefined_pd(), _mm512_undefined_pd());
+  }
+  VEC_INLINE static avec16pd mask_gather(
+      const avec16pd &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const double * mem, const int scale
+  ) {
+    assert(scale == sizeof(double));
+    __m512d lo = _mm512_mask_i32logather_pd(src.lo_, mask.val_, idx.val_, mem, 
+					    sizeof(double));
+    __m512d hi = _mm512_mask_i32logather_pd(src.hi_, get_bvec_hi(mask.val_), 
+					    get_ivec_hi(idx.val_), mem, 
+					    sizeof(double));
+    return avec16pd(lo, hi);
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      double * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const avec16pd &a, const int scale
+  ) {
+    assert(scale == sizeof(double));
+    _mm512_mask_i32loscatter_pd(mem, mask.val_, idx.val_, a.lo_, 
+				sizeof(double));
+    _mm512_mask_i32loscatter_pd(mem, get_bvec_hi(mask.val_), 
+				get_ivec_hi(idx.val_), a.hi_, sizeof(double));
+  }
+
+  #define AVEC2_BINOP(the_sym, the_name)                                    \
+    VEC_INLINE inline avec16pd operator the_sym(const avec16pd &b) const {  \
+    __m512d lo = _mm512_##the_name##_pd(this->lo_, b.lo_);                  \
+    __m512d hi = _mm512_##the_name##_pd(this->hi_, b.hi_);                  \
+    return avec16pd(lo, hi);                                                \
+  }
+  AVEC2_BINOP(-, sub)
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    _mm512_mask_prefetch_i32gather_ps(a.val_, BVEC_NAME::full().val_, mem, 
+				      sizeof(double), _MM_HINT_T0);
+  }
+};
+#endif
+
+}
+
+
+#ifdef FVEC_FIRST_PASS
+
+template
+struct intr_types;
+
+template<>
+struct intr_types {
+  typedef mm512::fvec8pd fvec;
+  typedef mm512::ivec8 ivec;
+  typedef mm512::bvec8 bvec;
+  typedef mm512::avec8pd avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm512::fvec16ps fvec;
+  typedef mm512::ivec16 ivec;
+  typedef mm512::bvec16 bvec;
+  typedef mm512::avec16ps avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm512::fvec16ps fvec;
+  typedef mm512::ivec16 ivec;
+  typedef mm512::bvec16 bvec;
+  typedef mm512::avec16pd avec;
+};
+
+#endif
+
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_FIRST_PASS
+#  include "intel_intrinsics_airebo.h"
+#endif
+
+#endif
+
+#ifdef LMP_INTEL_AIREBO_256
+
+#include 
+#include 
+#include 
+
+#define VEC_INLINE __attribute__((always_inline))
+
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_LEN 4
+#  define FVEC_SUFFIX(a) a##pd
+#  define FVEC_MASK_T __m256d
+#  define FVEC_VEC_T __m256d
+#  define FVEC_SCAL_T double
+#  define IVEC_NAME ivec4
+#  define FVEC_NAME fvec4pd
+#  define BVEC_NAME bvec4
+#  define AVEC_NAME avec4pd
+#else
+#  undef FVEC_LEN
+#  undef FVEC_SUFFIX
+#  undef FVEC_SUFFIX_MASK
+#  undef FVEC_MASK_T
+#  undef FVEC_VEC_T
+#  undef FVEC_SCAL_T
+#  undef IVEC_NAME
+#  undef FVEC_NAME
+#  undef BVEC_NAME
+#  undef AVEC_NAME
+
+#  define FVEC_LEN 8
+#  define FVEC_SUFFIX(a) a##ps
+#  define FVEC_MASK_T __m256
+#  define FVEC_VEC_T __m256
+#  define FVEC_SCAL_T float
+#  define IVEC_NAME ivec8
+#  define FVEC_NAME fvec8ps
+#  define BVEC_NAME bvec8
+#  define AVEC_NAME avec8ps
+#endif
+
+
+
+namespace mm256 {
+
+//#define __AVX2__ __AVX2__
+
+#if !defined(__AVX2__) && !defined(FVEC_FIRST_PASS)
+
+#define IVEC_EM_BIN(op) \
+  __m128i a_lo = _mm256_castsi256_si128(a);  \
+  __m128i b_lo = _mm256_castsi256_si128(b);  \
+  __m128i a_hi = _mm256_extractf128_si256(a, 1);  \
+  __m128i b_hi = _mm256_extractf128_si256(b, 1);  \
+  __m128i c_lo = op(a_lo, b_lo); \
+  __m128i c_hi = op(a_hi, b_hi); \
+  __m256i ret = _mm256_setr_m128i(c_lo, c_hi); \
+  return ret;
+
+VEC_INLINE inline __m256i _cm256_add_epi32(const __m256i &a, const __m256i &b) {
+  IVEC_EM_BIN(_mm_add_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_and_si256(const __m256i &a, const __m256i &b) {
+  IVEC_EM_BIN(_mm_and_si128)
+}
+
+VEC_INLINE inline __m256i _cm256_andnot_si256(const __m256i &a, 
+					      const __m256i &b) {
+  IVEC_EM_BIN(_mm_andnot_si128)
+}
+
+VEC_INLINE inline __m256i _cm256_cmpeq_epi32(const __m256i &a, 
+					     const __m256i &b) {
+  IVEC_EM_BIN(_mm_cmpeq_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_cmpgt_epi32(const __m256i &a, 
+					     const __m256i &b) {
+  IVEC_EM_BIN(_mm_cmpgt_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_cvtepu8_epi32(const __m128i &a) {
+  __m128i a_hi = _mm_castps_si128(_mm_permute_ps(_mm_castsi128_ps(a), 1));
+  __m128i c_lo = _mm_cvtepu8_epi32(a);
+  __m128i c_hi = _mm_cvtepu8_epi32(a_hi);
+  __m256i ret = _mm256_setr_m128i(c_lo, c_hi);
+  return ret;
+
+}
+
+#define IVEC_EM_SCAL(op)                       \
+  int buf_a[8] __attribute__((aligned(32)));   \
+  int buf_b[8] __attribute__((aligned(32)));   \
+  int dest[8] __attribute__((aligned(32)));    \
+  _mm256_store_si256((__m256i*)buf_a, a);      \
+  _mm256_store_si256((__m256i*)buf_b, b);      \
+  for (int i = 0; i < 8; i++) {		       \
+    dest[i] = op;			       \
+  }					       \
+  return _mm256_load_si256((__m256i*) dest);
+
+VEC_INLINE inline __m256i _cm256_permutevar8x32_epi32(const __m256i &a, 
+						      const __m256i &b) {
+  IVEC_EM_SCAL(buf_a[buf_b[i]])
+}
+
+VEC_INLINE inline __m256i _cm256_mullo_epi32(__m256i a, __m256i b) {
+  IVEC_EM_BIN(_mm_mullo_epi32)
+}
+
+VEC_INLINE inline __m256i _cm256_srlv_epi32(__m256i a, __m256i b) {
+  IVEC_EM_SCAL(buf_a[i] >> buf_b[i])
+}
+
+
+VEC_INLINE inline __m256 _cm256_permutevar8x32_ps(const __m256 &a, 
+						  const __m256i &b) {
+  return _mm256_castsi256_ps(_cm256_permutevar8x32_epi32(_mm256_castps_si256(a),
+							 b));
+}
+
+VEC_INLINE inline __m128i _cm_maskload_epi32(int const * mem, __m128i mask) {
+  return _mm_castps_si128(_mm_maskload_ps((float const *) mem, mask));
+}
+
+VEC_INLINE inline __m256i _cm256_maskload_epi32(int const * mem, __m256i mask) {
+  __m128i a_lo = _mm256_castsi256_si128(mask);
+  __m128i a_hi = _mm256_extractf128_si256(mask, 1);
+  __m128i c_lo = _cm_maskload_epi32(mem, a_lo);
+  __m128i c_hi = _cm_maskload_epi32(mem + 4, a_hi);
+  __m256i ret = _mm256_setr_m128i(c_lo, c_hi);
+  return ret;
+}
+
+
+VEC_INLINE inline __m256i _cm256_mask_i32gather_epi32(__m256i src, 
+						      int const * base_addr, 
+						      __m256i index, 
+						      __m256i mask, 
+						      const int scale) {
+  assert(scale == sizeof(int));
+  int buf_index[8] __attribute__((aligned(32)));
+  int buf_mask[8] __attribute__((aligned(32)));
+  int dest[8] __attribute__((aligned(32)));
+  _mm256_store_si256((__m256i*)dest, src);
+  _mm256_store_si256((__m256i*)buf_index, index);
+  _mm256_store_si256((__m256i*)buf_mask, mask);
+  for (int i = 0; i < 8; i++) {
+    if (buf_mask[i]) dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_si256((__m256i*) dest);
+}
+
+VEC_INLINE inline __m256 _cm256_mask_i32gather_ps(__m256 src, 
+						  float const * base_addr, 
+						  __m256i index, __m256 mask, 
+						  const int scale) {
+  return _mm256_castsi256_ps(_cm256_mask_i32gather_epi32(
+    _mm256_castps_si256(src), (const int *) base_addr, index,
+    _mm256_castps_si256(mask), scale));
+}
+
+VEC_INLINE inline __m256d _cm256_mask_i32gather_pd(__m256d src, 
+						   double const * base_addr,
+						   __m128i index, __m256d mask,
+						   const int scale) {
+  assert(scale == sizeof(double));
+  int buf_index[4] __attribute__((aligned(32)));
+  int buf_mask[8] __attribute__((aligned(32)));
+  double dest[4] __attribute__((aligned(32)));
+  _mm256_store_pd(dest, src);
+  _mm_store_si128((__m128i*)buf_index, index);
+  _mm256_store_si256((__m256i*)buf_mask, _mm256_castpd_si256(mask));
+  for (int i = 0; i < 4; i++) {
+    if (buf_mask[2*i]) dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_pd(dest);
+}
+
+VEC_INLINE inline __m256i _cm256_i32gather_epi32(int const * base_addr,
+						 __m256i index, 
+						 const int scale) {
+  assert(scale == sizeof(int));
+  int buf_index[8] __attribute__((aligned(32)));
+  int dest[8] __attribute__((aligned(32)));
+  _mm256_store_si256((__m256i*)buf_index, index);
+  for (int i = 0; i < 8; i++) {
+    dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_si256((__m256i*) dest);
+}
+
+VEC_INLINE inline __m256 _cm256_i32gather_ps(float const * base_addr,
+					     __m256i index, const int scale) {
+  return _mm256_castsi256_ps(_cm256_i32gather_epi32((const int *) base_addr,
+						    index, scale));
+}
+
+VEC_INLINE inline __m256d _cm256_i32gather_pd(double const * base_addr,
+					      __m128i index, const int scale) {
+  assert(scale == sizeof(double));
+  int buf_index[4] __attribute__((aligned(32)));
+  double dest[4] __attribute__((aligned(32)));
+  _mm_store_si128((__m128i*)buf_index, index);
+  for (int i = 0; i < 4; i++) {
+    dest[i] = base_addr[buf_index[i]];
+  }
+  return _mm256_load_pd(dest);
+}
+
+VEC_INLINE inline uint64_t _cdep_u64(uint64_t tmp, uint64_t mask) {
+  uint64_t dst = 0;
+  uint64_t k = 0;
+  const uint64_t one = 1;
+  const uint64_t zero = 0;
+  for (uint64_t m = 0; m < 64; m++) {
+    if (mask & (one << m)) {
+      dst |= static_cast((tmp & (one << k)) != zero) << m;
+      k += 1;
+    }
+  }
+  return dst;
+}
+
+VEC_INLINE inline uint64_t _cext_u64(uint64_t tmp, uint64_t mask) {
+  uint64_t dst = 0;
+  uint64_t k = 0;
+  const uint64_t one = 1;
+  const uint64_t zero = 0;
+  for (uint64_t m = 0; m < 64; m++) {
+    if (mask & (one << m)) {
+      dst |= static_cast((tmp & (one << m)) != zero) << k;
+      k += 1;
+    }
+  }
+  return dst;
+}
+
+#define _mm256_add_epi32 _cm256_add_epi32
+#define _mm256_and_si256 _cm256_and_si256
+#define _mm256_andnot_si256 _cm256_andnot_si256
+#define _mm256_cmpeq_epi32 _cm256_cmpeq_epi32
+#define _mm256_cmpgt_epi32 _cm256_cmpgt_epi32
+#define _mm256_permutevar8x32_epi32 _cm256_permutevar8x32_epi32
+#define _mm256_permutevar8x32_ps _cm256_permutevar8x32_ps
+#define _mm_maskload_epi32 _cm_maskload_epi32
+#define _mm256_maskload_epi32 _cm256_maskload_epi32
+#define _mm256_mullo_epi32 _cm256_mullo_epi32
+#define _mm256_srlv_epi32 _cm256_srlv_epi32
+#define _mm256_mask_i32gather_epi32 _cm256_mask_i32gather_epi32
+#define _mm256_mask_i32gather_pd _cm256_mask_i32gather_pd
+#define _mm256_mask_i32gather_ps _cm256_mask_i32gather_ps
+#define _mm256_i32gather_epi32 _cm256_i32gather_epi32
+#define _mm256_i32gather_pd _cm256_i32gather_pd
+#define _mm256_i32gather_ps _cm256_i32gather_ps
+#define _pdep_u64 _cdep_u64
+#define _pext_u64 _cext_u64
+#define _mm256_cvtepu8_epi32 _cm256_cvtepu8_epi32
+
+#endif
+
+#ifndef FVEC_FIRST_PASS
+
+VEC_INLINE inline __m256 _mm256_compress_ps(__m256 mask, __m256 a) {
+# ifdef __AVX2__
+  uint64_t expanded_mask = _pdep_u64(_mm256_movemask_ps(mask), 
+				     0x0101010101010101);
+  // unpack each bit to a byte
+  expanded_mask *= 0xFF;   // mask |= mask<<1 | mask<<2 | ... | mask<<7;
+  // the identity shuffle for vpermps, packed to one index per byte
+  const uint64_t identity_indices = 0x0706050403020100;   
+  uint64_t wanted_indices = _pext_u64(identity_indices, expanded_mask);
+
+  __m128i bytevec = _mm_cvtsi64_si128(wanted_indices);
+  __m256i shufmask = _mm256_cvtepu8_epi32(bytevec);
+
+  return _mm256_permutevar8x32_ps(a, shufmask);
+# else
+  int mask_buf[8] __attribute__((aligned(32)));
+  float a_buf[8] __attribute__((aligned(32)));
+  float dst_buf[8] __attribute__((aligned(32)));
+  _mm256_store_si256((__m256i*) mask_buf, _mm256_castps_si256(mask));
+  _mm256_store_ps(a_buf, a);
+  int k = 0;
+  for (int i = 0; i < 8; i++) {
+    if (mask[i]) {
+      dst_buf[k++] = a_buf[i];
+    }
+  }
+  return _mm256_load_ps(dst_buf);
+# endif
+}
+VEC_INLINE inline __m256 _mm256_expand_ps(__m256 mask, __m256 a) {
+# ifdef __AVX2__
+  uint64_t expanded_mask = _pdep_u64(_mm256_movemask_ps(mask), 
+				     0x0101010101010101);
+  expanded_mask *= 0xFF;
+  const uint64_t identity_indices = 0x0706050403020100;
+  uint64_t wanted_indices = _pdep_u64(identity_indices, expanded_mask);
+  __m128i bytevec = _mm_cvtsi64_si128(wanted_indices);
+  __m256i shufmask = _mm256_cvtepu8_epi32(bytevec);
+  return _mm256_permutevar8x32_ps(a, shufmask);
+# else
+  int mask_buf[8] __attribute__((aligned(32)));
+  float a_buf[8] __attribute__((aligned(32)));
+  float dst_buf[8] __attribute__((aligned(32))) = {0};
+  _mm256_store_si256((__m256i*) mask_buf, _mm256_castps_si256(mask));
+  _mm256_store_ps(a_buf, a);
+  int k = 0;
+  for (int i = 0; i < 8; i++) {
+    if (mask[i]) {
+      dst_buf[i] = a_buf[k++];
+    }
+  }
+  return _mm256_load_ps(dst_buf);
+# endif
+}
+
+VEC_INLINE inline __m256d _mm256_compress_pd(__m256d mask, __m256d a) {
+  return _mm256_castps_pd(_mm256_compress_ps(_mm256_castpd_ps(mask), 
+					     _mm256_castpd_ps(a)));
+}
+VEC_INLINE inline __m256d _mm256_expand_pd(__m256d mask, __m256d a) {
+  return _mm256_castps_pd(_mm256_expand_ps(_mm256_castpd_ps(mask), 
+                                           _mm256_castpd_ps(a)));
+}
+#endif
+
+
+class FVEC_NAME;
+class IVEC_NAME;
+class AVEC_NAME;
+class BVEC_NAME {
+  friend class FVEC_NAME;
+  friend class IVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==8
+  friend class avec8pd;
+# endif
+  FVEC_MASK_T val_;
+  VEC_INLINE BVEC_NAME(const FVEC_MASK_T &v) : val_(v) {}
+  VEC_INLINE BVEC_NAME(const __m256i &v) : val_(FVEC_SUFFIX(_mm256_castsi256_)
+						(v)) {}
+public:
+  VEC_INLINE BVEC_NAME() {}
+  VEC_INLINE static BVEC_NAME kand(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return FVEC_SUFFIX(_mm256_and_)(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME kandn(const BVEC_NAME &a, const BVEC_NAME &b) {
+    return FVEC_SUFFIX(_mm256_andnot_)(a.val_, b.val_);
+  }
+  VEC_INLINE static BVEC_NAME masku_compress(const BVEC_NAME &mask, 
+					     const BVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm256_compress_)(mask.val_, a.val_);
+  }
+  VEC_INLINE static BVEC_NAME mask_expand(const BVEC_NAME &src, 
+					  const BVEC_NAME &mask, 
+					  const BVEC_NAME &a) {
+    FVEC_MASK_T ret = FVEC_SUFFIX(_mm256_expand_)(mask.val_, a.val_);
+    ret = FVEC_SUFFIX(_mm256_and_)(mask.val_, ret);
+    ret = FVEC_SUFFIX(_mm256_or_)(ret, FVEC_SUFFIX(_mm256_andnot_)
+				  (mask.val_, src.val_));
+    return ret;
+  }
+  VEC_INLINE static BVEC_NAME full() {
+    __m256i a = _mm256_undefined_si256();
+    return FVEC_SUFFIX(_mm256_castsi256_)(_mm256_cmpeq_epi32(a, a));
+  }
+  VEC_INLINE static BVEC_NAME empty() {
+    return FVEC_SUFFIX(_mm256_setzero_)();
+  }
+  VEC_INLINE static BVEC_NAME only(int n) {
+    static const unsigned int FULL_ps = (unsigned int) -1;
+    static const unsigned int LUT_ps[9][8] = {
+      {0, 0, 0, 0, 0, 0, 0, 0},
+      {FULL_ps, 0, 0, 0, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, 0, 0, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, 0, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, 0},
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+    };
+    static const unsigned long long FULL_pd = (unsigned long long) -1;
+    static const unsigned long long LUT_pd[5][4] = {
+      {0, 0, 0, 0},
+      {FULL_pd, 0, 0, 0},
+      {FULL_pd, FULL_pd, 0, 0},
+      {FULL_pd, FULL_pd, FULL_pd, 0},
+      {FULL_pd, FULL_pd, FULL_pd, FULL_pd},
+    };
+    return FVEC_SUFFIX(_mm256_load_)((const FVEC_SCAL_T*) FVEC_SUFFIX(LUT_)[n]);
+  }
+  VEC_INLINE static BVEC_NAME after(int n) {
+    static const unsigned int FULL_ps = (unsigned int) -1;
+    static const unsigned int LUT_ps[9][8] = {
+      {FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, FULL_ps, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, FULL_ps, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, 0, FULL_ps, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, 0, 0, FULL_ps, FULL_ps},
+      {0, 0, 0, 0, 0, 0, 0, FULL_ps},
+      {0, 0, 0, 0, 0, 0, 0, 0},
+    };
+    static const unsigned long long FULL_pd = (unsigned long long) -1;
+    static const unsigned long long LUT_pd[5][4] = {
+      {FULL_pd, FULL_pd, FULL_pd, FULL_pd},
+      {0, FULL_pd, FULL_pd, FULL_pd},
+      {0, 0, FULL_pd, FULL_pd},
+      {0, 0, 0, FULL_pd},
+      {0, 0, 0, 0},
+    };
+    return FVEC_SUFFIX(_mm256_load_)((const FVEC_SCAL_T*) FVEC_SUFFIX(LUT_)[n]);
+  }
+  VEC_INLINE static BVEC_NAME onlyafter(int only_, int after_) {
+    return kand(after(after_), only(after_ + only_));
+  }
+  VEC_INLINE static int popcnt(const BVEC_NAME &a) {
+    return _popcnt32(FVEC_SUFFIX(_mm256_movemask_)(a.val_));
+  }
+  VEC_INLINE static bool test_all_unset(const BVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm256_testz_)(a.val_, a.val_);
+  }
+  VEC_INLINE static bool test_any_set(const BVEC_NAME &a) {
+    return ! test_all_unset(a);
+  }
+  VEC_INLINE static bool test_at(const BVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    return FVEC_SUFFIX(_mm256_movemask_)(a.val_) & (1 << i);
+  }
+  VEC_INLINE BVEC_NAME operator &(const BVEC_NAME &b) const {
+    return FVEC_SUFFIX(_mm256_and_)(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator |(const BVEC_NAME &b) const {
+    return FVEC_SUFFIX(_mm256_or_)(val_, b.val_);
+  }
+  VEC_INLINE BVEC_NAME operator ~() const {
+    return FVEC_SUFFIX(_mm256_andnot_)(val_, full().val_);
+  }
+};
+
+class IVEC_NAME {
+  friend class FVEC_NAME;
+  friend class AVEC_NAME;
+# if FVEC_LEN==8
+  friend class avec8pd;
+# endif
+  __m256i val_;
+  VEC_INLINE IVEC_NAME(const __m256i &v) : val_(v) {}
+  VEC_INLINE static __m256i to(const FVEC_VEC_T &a) {
+#   if FVEC_LEN==4
+    return _mm256_castpd_si256(a);
+#   else
+    return _mm256_castps_si256(a);
+#   endif
+  }
+  VEC_INLINE static FVEC_VEC_T from(const __m256i &a) {
+    return FVEC_SUFFIX(_mm256_castsi256_)(a);
+  }
+public:
+  static const int VL = 8;
+  VEC_INLINE IVEC_NAME() {}
+
+  #define IVEC_MASK_BINFN_B(the_name)                                \
+    VEC_INLINE static BVEC_NAME the_name(const IVEC_NAME &a,         \
+                                         const IVEC_NAME &b) {	     \
+      return _mm256_##the_name##_epi32(a.val_, b.val_);              \
+    }                                                                \
+    VEC_INLINE static BVEC_NAME mask_##the_name(                     \
+        const BVEC_NAME &mask,                                       \
+        const IVEC_NAME &a, const IVEC_NAME &b                       \
+    ) {                                                              \
+      BVEC_NAME ret = _mm256_##the_name##_epi32(                     \
+        a.val_, b.val_);                                             \
+      return mask & ret;                                             \
+    }
+  IVEC_MASK_BINFN_B(cmpeq)
+  IVEC_MASK_BINFN_B(cmpgt)
+
+  VEC_INLINE static __m256i _mm256_cmplt_epi32(__m256i a, __m256i b) {
+    __m256i le = _mm256_cmpgt_epi32(b, a);
+    __m256i eq = _mm256_cmpeq_epi32(a, b);
+    return _mm256_andnot_si256(eq, le);
+  }
+
+  VEC_INLINE static __m256i _mm256_cmpneq_epi32(__m256i a, __m256i b) {
+    __m256i eq = _mm256_cmpeq_epi32(a, b);
+    __m256i t = _mm256_undefined_si256();
+    __m256i f = _mm256_cmpeq_epi32(t, t);
+    return _mm256_andnot_si256(eq, f);
+  }
+
+  IVEC_MASK_BINFN_B(cmplt)
+  IVEC_MASK_BINFN_B(cmpneq)
+  #undef IVEC_MASK_BINFN_B
+
+  VEC_INLINE static IVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const IVEC_NAME &a, const IVEC_NAME &b
+  ) {
+    return to(FVEC_SUFFIX(_mm256_blendv_)(from(a.val_), from(b.val_), 
+              mask.val_));
+  }
+  #define IVEC_MASK_BINFN_I(the_name)                                \
+    VEC_INLINE static IVEC_NAME mask_##the_name(                     \
+        const IVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const IVEC_NAME &a, const IVEC_NAME &b                       \
+    ) {                                                              \
+      IVEC_NAME ret = _mm256_##the_name##_epi32(                     \
+						a.val_, b.val_);     \
+	return mask_blend(mask, src, ret);			     \
+    }
+  IVEC_MASK_BINFN_I(add)
+  #undef IVEC_MASK_BINFN_I
+
+  #define IVEC_BINFN_I(the_name)                                     \
+    VEC_INLINE static IVEC_NAME the_name(const IVEC_NAME &a,         \
+					 const IVEC_NAME &b) {	     \
+      return _mm256_##the_name##_epi32(a.val_, b.val_);              \
+    }
+  IVEC_BINFN_I(mullo)
+  IVEC_BINFN_I(srlv)
+  #undef IVEC_BINFN_I
+  VEC_INLINE static IVEC_NAME the_and(const IVEC_NAME &a, const IVEC_NAME &b) {
+    return _mm256_and_si256(a.val_, b.val_);
+  }
+
+  VEC_INLINE static IVEC_NAME masku_compress(const BVEC_NAME &mask, 
+					     const IVEC_NAME &b) {
+    return to(FVEC_SUFFIX(_mm256_compress_)(mask.val_, from(b.val_)));
+  }
+  VEC_INLINE static IVEC_NAME mask_expand(
+      const IVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &b
+  ) {
+    FVEC_VEC_T ret = FVEC_SUFFIX(_mm256_expand_)(mask.val_, from(b.val_));
+    ret = FVEC_SUFFIX(_mm256_and_)(mask.val_, ret);
+    ret = FVEC_SUFFIX(_mm256_or_)(ret, FVEC_SUFFIX(_mm256_andnot_)
+				    (mask.val_, from(src.val_)));
+    return to(ret);
+  }
+
+  VEC_INLINE static void store(int * dest, const IVEC_NAME &src) {
+    _mm256_store_si256((__m256i*)dest, src.val_);
+#   if FVEC_LEN==4
+    dest[1] = dest[2];
+    dest[2] = dest[4];
+    dest[3] = dest[6];
+#   endif
+  }
+
+  VEC_INLINE static int at(const IVEC_NAME &a, int b) {
+    int data[8] __attribute__((aligned(32)));
+    store(data, a);
+    return data[b];
+  }
+
+  VEC_INLINE static void print(const char * str, const IVEC_NAME &a) {
+    int data[8] __attribute__((aligned(32)));
+    store(data, a);
+    printf("%s:", str);
+    for (int i = 0; i < FVEC_LEN; i++) {
+      printf(" %d", data[i]);
+    }
+    printf("\n");
+  }
+
+  VEC_INLINE static IVEC_NAME maskz_loadu(const BVEC_NAME &mask, 
+					  const int * src) {
+    FVEC_VEC_T mask_val = mask.val_;
+#   if FVEC_LEN==4
+#    ifdef __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 2, 4, 6, 0, 0, 0, 0};
+    __m256 m = _mm256_castpd_ps(mask_val);
+    m = _mm256_permutevar8x32_ps(m, _mm256_load_si256((__m256i*)mask_shuffle));
+    __m128i ret = _mm_maskload_epi32(src, 
+       _mm256_castsi256_si128(_mm256_castps_si256(m)));
+    static const unsigned int load_shuffle[8] __attribute__((aligned(32))) =
+      {0, 0, 1, 1, 2, 2, 3, 3};
+    return _mm256_permutevar8x32_epi32(_mm256_castsi128_si256(ret), 
+      _mm256_load_si256((__m256i*)load_shuffle));
+#    else
+    int dest[8] __attribute__((aligned(32))) = {0};
+    int mask_buf[8] __attribute__((aligned(32)));
+    _mm256_store_pd((double*) mask_buf, mask.val_);
+    for (int i = 0; i < 4; i++) {
+      if (mask_buf[2*i]) {
+        int val = src[i];
+        dest[2*i+0] = val;
+        dest[2*i+1] = val;
+      }
+    }
+    return _mm256_load_si256((__m256i*) dest);
+#    endif
+#   else
+    return _mm256_maskload_epi32(src, to(mask_val));
+#   endif
+  }
+
+  VEC_INLINE static IVEC_NAME mask_gather(
+      const IVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx, 
+      const int * mem, const int scale
+  ) {
+    assert(scale == sizeof(int));
+    return _mm256_mask_i32gather_epi32(src.val_, mem, idx.val_, to(mask.val_), 
+				       sizeof(int));
+  }
+
+  VEC_INLINE static void mask_compressstore(const BVEC_NAME &mask, int * dest,
+					    const IVEC_NAME &src) {
+    int buf[8] __attribute__((aligned(64)));
+    const int stride = FVEC_LEN==4 ? 2 : 1;
+    _mm256_store_si256((__m256i*)buf, src.val_);
+    int mask_val = FVEC_SUFFIX(_mm256_movemask_)(mask.val_);
+    int k = 0;
+    #pragma unroll
+    for (int i = 0; i < FVEC_LEN; i++) {
+      if (mask_val & (1 << i))
+        dest[k++] = buf[stride*i];
+    }
+  }
+
+  VEC_INLINE static IVEC_NAME set1(int i) {
+    return _mm256_set1_epi32(i);
+  }
+  VEC_INLINE static IVEC_NAME setzero() {
+    return _mm256_setzero_si256();
+  }
+  VEC_INLINE static IVEC_NAME undefined() {
+    return _mm256_undefined_si256();
+  }
+
+  VEC_INLINE IVEC_NAME operator +(const IVEC_NAME &b) const {
+    return _mm256_add_epi32(this->val_, b.val_);
+  }
+};
+
+class FVEC_NAME {
+  friend class AVEC_NAME;
+#if FVEC_LEN==8
+  friend class avec8pd;
+#endif
+  FVEC_VEC_T val_;
+  VEC_INLINE FVEC_NAME(const FVEC_VEC_T &v) : val_(v) {}
+public:
+  static const int VL = FVEC_LEN;
+# if defined(__AVX2__) || defined(__MIC__) || defined(__AVX512F__)
+  VEC_INLINE static bool fast_compress() { return true; }
+# else
+  VEC_INLINE static bool fast_compress() { return false; }
+# endif
+  VEC_INLINE FVEC_NAME() {}
+  VEC_INLINE static FVEC_SCAL_T at(const FVEC_NAME &a, int i) {
+    assert(i < FVEC_LEN);
+    FVEC_SCAL_T data[FVEC_LEN] __attribute__((aligned(64)));
+    FVEC_SUFFIX(_mm256_store_)(data, a.val_);
+    return data[i];
+  }
+
+  #define FVEC_MASK_BINFN_B(the_name, the_imm)				\
+    VEC_INLINE static BVEC_NAME the_name(const FVEC_NAME &a,		\
+					 const FVEC_NAME &b) {		\
+      return FVEC_SUFFIX(_mm256_cmp_)(a.val_, b.val_, the_imm);         \
+    }									\
+    VEC_INLINE static BVEC_NAME mask_##the_name(                        \
+        const BVEC_NAME &mask,                                          \
+        const FVEC_NAME &a, const FVEC_NAME &b                          \
+    ) {                                                                 \
+      BVEC_NAME ret = FVEC_SUFFIX(_mm256_cmp_)(                         \
+        a.val_, b.val_, the_imm);                                       \
+      return mask & ret;						\
+    }
+  FVEC_MASK_BINFN_B(cmple, _CMP_LE_OS)
+  FVEC_MASK_BINFN_B(cmplt, _CMP_LT_OS)
+  FVEC_MASK_BINFN_B(cmpneq, _CMP_NEQ_UQ)
+  FVEC_MASK_BINFN_B(cmpnle, _CMP_NLE_US)
+  FVEC_MASK_BINFN_B(cmpnlt, _CMP_NLT_US)
+  #undef FVEC_MASK_BINFN_B
+
+  VEC_INLINE static __m256d _mm256_recip_pd(__m256d a) {
+    __m256d c_1 = _mm256_set1_pd(1);
+    return _mm256_div_pd(c_1, a);
+  }
+  VEC_INLINE static __m256 _mm256_recip_ps(__m256 a) {
+    return _mm256_rcp_ps(a);
+  }
+  VEC_INLINE static __m256d _mm256_abs_pd(__m256d a) {
+    const unsigned long long abs_mask = 0x7FFFFFFFFFFFFFFF;
+    const unsigned long long abs_full[8] =
+        {abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, 
+	   abs_mask};
+    return _mm256_and_pd(_mm256_load_pd((double*)abs_full), a);
+  }
+  VEC_INLINE static __m256 _mm256_abs_ps(__m256 a) {
+    const unsigned long long abs_mask = 0x7FFFFFFF;
+    const unsigned long long abs_full[16] =
+        {abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, 
+	   abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, abs_mask, 
+	   abs_mask, abs_mask, abs_mask};
+    return _mm256_and_ps(_mm256_load_ps((float*)abs_full), a);
+  }
+
+  #define FVEC_UNFN_F(the_name)                                      \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a) {       \
+      return FVEC_SUFFIX(_mm256_##the_name##_)(a.val_);              \
+    }
+  FVEC_UNFN_F(abs)
+  FVEC_UNFN_F(exp)
+  FVEC_UNFN_F(invsqrt)
+  FVEC_UNFN_F(recip)
+  FVEC_UNFN_F(sqrt)
+  #undef FVEC_UNFN_F
+
+  VEC_INLINE static FVEC_NAME mask_blend(
+      const BVEC_NAME &mask, const FVEC_NAME &a, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm256_blendv_)(a.val_, b.val_, mask.val_);
+  }
+  #define FVEC_MASK_UNFN_F(the_name)                                 \
+    VEC_INLINE static FVEC_NAME mask_##the_name(                     \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a                                           \
+    ) {                                                              \
+      FVEC_NAME ret = FVEC_SUFFIX(_mm256_##the_name##_)(             \
+							a.val_);     \
+      return mask_blend(mask, src, ret);			     \
+    }
+  FVEC_MASK_UNFN_F(cos)
+  FVEC_MASK_UNFN_F(recip)
+  FVEC_MASK_UNFN_F(sqrt)
+  #undef FVEC_MASK_UNFN_F
+
+  #define FVEC_BINFN_F(the_name)                                     \
+    VEC_INLINE static FVEC_NAME the_name(const FVEC_NAME &a,         \
+                                         const FVEC_NAME &b) {	     \
+      return FVEC_SUFFIX(_mm256_##the_name##_)(a.val_, b.val_);	     \
+    }
+  FVEC_BINFN_F(max)
+  FVEC_BINFN_F(min)
+  #undef FVEC_BINFN_F
+
+  #define FVEC_MASK_BINFN_F(the_name)                                \
+    VEC_INLINE static FVEC_NAME mask_##the_name(	             \
+        const FVEC_NAME &src, const BVEC_NAME &mask,                 \
+        const FVEC_NAME &a, const FVEC_NAME &b                       \
+    ) {                                                              \
+      FVEC_NAME ret = FVEC_SUFFIX(_mm256_##the_name##_)(             \
+        a.val_, b.val_);                                             \
+      return mask_blend(mask, src, ret);                             \
+    }
+  FVEC_MASK_BINFN_F(add)
+  FVEC_MASK_BINFN_F(div)
+  FVEC_MASK_BINFN_F(mul)
+  FVEC_MASK_BINFN_F(sub)
+  #undef FVEC_MASK_BINFN_F
+
+  VEC_INLINE static FVEC_NAME mask_expand(
+      const FVEC_NAME &src, const BVEC_NAME &mask, const FVEC_NAME &b
+  ) {
+    FVEC_VEC_T ret = FVEC_SUFFIX(_mm256_expand_)(mask.val_, b.val_);
+    ret = FVEC_SUFFIX(_mm256_and_)(mask.val_, ret);
+    ret = FVEC_SUFFIX(_mm256_or_)(ret, FVEC_SUFFIX(_mm256_andnot_)
+      (mask.val_, src.val_));
+    return ret;
+  }
+  VEC_INLINE static FVEC_NAME masku_compress(
+      const BVEC_NAME &mask, const FVEC_NAME &b
+  ) {
+    return FVEC_SUFFIX(_mm256_compress_)(mask.val_, b.val_);
+  }
+
+  VEC_INLINE static FVEC_NAME set1(const FVEC_SCAL_T &a) {
+    return FVEC_SUFFIX(_mm256_set1_)(a);
+  }
+  VEC_INLINE static FVEC_NAME setzero() {
+    return FVEC_SUFFIX(_mm256_setzero_)();
+  }
+  VEC_INLINE static FVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm256_undefined_)();
+  }
+
+  VEC_INLINE static FVEC_NAME load(const FVEC_SCAL_T *mem) {
+    return FVEC_SUFFIX(_mm256_load_)(mem);
+  }
+  VEC_INLINE static void store(FVEC_SCAL_T * dest, const FVEC_NAME &a) {
+    FVEC_SUFFIX(_mm256_store_)(dest, a.val_);
+  }
+
+
+  VEC_INLINE static FVEC_NAME gather(const IVEC_NAME &idx, 
+    const FVEC_SCAL_T * mem, const int scale) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==4
+#    ifdef __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 2, 4, 6, 0, 0, 0, 0};
+    __m256i m = _mm256_permutevar8x32_epi32(idx.val_, 
+      _mm256_load_si256((__m256i*)mask_shuffle));
+    __m128i idx_short = _mm256_castsi256_si128(m);
+    return FVEC_SUFFIX(_mm256_i32gather_)(mem, idx_short, sizeof(FVEC_SCAL_T));
+#    else
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+    double dest[4] __attribute__((aligned(32)));
+    for (int i = 0; i < 4; i++) {
+      dest[i] = mem[idx_buf[2*i]];
+    }
+    return _mm256_load_pd(dest);
+#    endif
+#   else
+    return FVEC_SUFFIX(_mm256_i32gather_)(mem, idx.val_, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+  VEC_INLINE static FVEC_NAME mask_gather(
+      const FVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+#   if FVEC_LEN==4
+#    ifdef __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 2, 4, 6, 0, 0, 0, 0};
+    __m256i m = _mm256_permutevar8x32_epi32(idx.val_, 
+      _mm256_load_si256((__m256i*)mask_shuffle));
+    __m128i idx_short = _mm256_castsi256_si128(m);
+    return FVEC_SUFFIX(_mm256_mask_i32gather_)(src.val_, mem, idx_short, 
+      mask.val_, sizeof(FVEC_SCAL_T));
+#    else
+    int idx_buf[8] __attribute__((aligned(32)));
+    int mask_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+    _mm256_store_pd((double*) mask_buf, mask.val_);
+    double dest[4] __attribute__((aligned(32)));
+    _mm256_store_pd((double*) dest, src.val_);
+    for (int i = 0; i < 4; i++) {
+      if (mask_buf[2*i])
+        dest[i] = mem[idx_buf[2*i]];
+    }
+    return _mm256_load_pd(dest);
+#    endif
+#   else
+    return FVEC_SUFFIX(_mm256_mask_i32gather_)(src.val_, mem, idx.val_, 
+      mask.val_, sizeof(FVEC_SCAL_T));
+#   endif
+  }
+
+  VEC_INLINE static void gather_4_adjacent(const IVEC_NAME &idx, 
+      const FVEC_SCAL_T * mem, const int scale, FVEC_NAME * out_0, 
+      FVEC_NAME * out_1, FVEC_NAME * out_2, FVEC_NAME * out_3) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+#   if FVEC_LEN==4
+    __m256d a0 = _mm256_load_pd(&mem[idx_buf[0]]);
+    __m256d a1 = _mm256_load_pd(&mem[idx_buf[2]]);
+    __m256d a2 = _mm256_load_pd(&mem[idx_buf[4]]);
+    __m256d a3 = _mm256_load_pd(&mem[idx_buf[6]]);
+    __m256d b0 = _mm256_unpacklo_pd(a0, a1);
+    __m256d b1 = _mm256_unpackhi_pd(a0, a1);
+    __m256d b2 = _mm256_unpacklo_pd(a2, a3);
+    __m256d b3 = _mm256_unpackhi_pd(a2, a3);
+    *out_0 = _mm256_permute2f128_pd(b0, b2, 0x20);
+    *out_1 = _mm256_permute2f128_pd(b1, b3, 0x20);
+    *out_2 = _mm256_permute2f128_pd(b0, b2, 0x31);
+    *out_3 = _mm256_permute2f128_pd(b1, b3, 0x31);
+#   else
+    const float *e0 = &mem[idx_buf[0]];
+    const float *e1 = &mem[idx_buf[1]];
+    const float *e2 = &mem[idx_buf[2]];
+    const float *e3 = &mem[idx_buf[3]];
+    const float *e4 = &mem[idx_buf[4]];
+    const float *e5 = &mem[idx_buf[5]];
+    const float *e6 = &mem[idx_buf[6]];
+    const float *e7 = &mem[idx_buf[7]];
+    __m256 a0 = _mm256_loadu2_m128(e4, e0);
+    __m256 a1 = _mm256_loadu2_m128(e5, e1);
+    __m256 b0 = _mm256_unpacklo_ps(a0, a1);
+    __m256 b1 = _mm256_unpackhi_ps(a0, a1);
+    __m256 a2 = _mm256_loadu2_m128(e6, e2);
+    __m256 a3 = _mm256_loadu2_m128(e7, e3);
+    __m256 b2 = _mm256_unpacklo_ps(a2, a3);
+    __m256 b3 = _mm256_unpackhi_ps(a2, a3);
+    *out_0 = _mm256_shuffle_ps(b0, b2, 0x44);
+    *out_1 = _mm256_shuffle_ps(b0, b2, 0xEE);
+    *out_2 = _mm256_shuffle_ps(b1, b3, 0x44);
+    *out_3 = _mm256_shuffle_ps(b1, b3, 0xEE);
+#   endif
+  }
+  VEC_INLINE static void gather_3_adjacent(const IVEC_NAME &idx, 
+					   const FVEC_SCAL_T * mem, 
+					   const int scale, 
+					   FVEC_NAME * out_0, 
+					   FVEC_NAME * out_1, 
+					   FVEC_NAME * out_2) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    FVEC_NAME tmp_3;
+    gather_4_adjacent(idx, mem, scale, out_0, out_1, out_2, &tmp_3);
+  }
+
+  VEC_INLINE static double _mm256_reduce_add_pd(__m256d a) {
+    __m256d t1 = _mm256_hadd_pd(a, a);
+    __m128d t2 = _mm256_extractf128_pd(t1, 1);
+    __m128d t3 = _mm256_castpd256_pd128(t1);
+    return _mm_cvtsd_f64(_mm_add_pd(t2, t3));
+  }
+
+  VEC_INLINE static float _mm256_reduce_add_ps(__m256 a) {
+    __m256 t1 = _mm256_hadd_ps(a, a);
+    __m128 t2 = _mm256_extractf128_ps(t1, 1);
+    __m128 t3 = _mm256_castps256_ps128(t1);
+    __m128 t4 = _mm_add_ps(t2, t3);
+    __m128 t5 = _mm_permute_ps(t4, 0x1B); // 0x1B = reverse
+    return _mm_cvtss_f32(_mm_add_ps(t4, t5));
+  }
+
+  VEC_INLINE static FVEC_SCAL_T reduce_add(const FVEC_NAME &a) {
+    return FVEC_SUFFIX(_mm256_reduce_add_)(a.val_);
+  }
+  VEC_INLINE static FVEC_SCAL_T mask_reduce_add(const BVEC_NAME &mask, 
+						const FVEC_NAME &a) {
+    return reduce_add(FVEC_SUFFIX(_mm256_and_)(mask.val_, a.val_));
+  }
+
+  VEC_INLINE static IVEC_NAME unpackloepi32(const FVEC_NAME &a) {
+#   if FVEC_LEN==4
+#    if __AVX2__
+    static const unsigned int mask_shuffle[8] __attribute__((aligned(32))) =
+      {0, 0, 2, 2, 4, 4, 6, 6};
+    __m256 m = _mm256_permutevar8x32_ps(_mm256_castpd_ps(a.val_),
+      _mm256_load_si256((__m256i*)mask_shuffle));
+    return _mm256_castps_si256(m);
+#    else
+    __m128i a_lo = _mm256_castsi256_si128(_mm256_castpd_si256(a.val_));
+    __m128i a_hi = _mm256_extractf128_si256(_mm256_castpd_si256(a.val_), 1);
+    __m128i c_lo = _mm_shuffle_epi32(a_lo, 0xA0); /*1010 0000*/
+    __m128i c_hi = _mm_shuffle_epi32(a_hi, 0xA0);
+    __m256i ret = _mm256_setr_m128i(c_lo, c_hi);
+    return ret;
+#    endif
+#   else
+    return _mm256_castps_si256(a.val_);
+#   endif
+  }
+
+  VEC_INLINE static FVEC_NAME mask_sincos(
+      FVEC_NAME * cos, const FVEC_NAME &src_a, const FVEC_NAME &src_b,
+      const BVEC_NAME &mask, const FVEC_NAME &arg
+  ) {
+    FVEC_VEC_T c, s = FVEC_SUFFIX(_mm256_sincos_)(&c, arg.val_);
+    *cos = mask_blend(mask, src_b, c);
+    return mask_blend(mask, src_a, s);
+  }
+
+  #define FVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline FVEC_NAME operator the_sym(const FVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm256_##the_name##_)(this->val_, b.val_);            \
+  }
+  FVEC_BINOP(+, add)
+  FVEC_BINOP(-, sub)
+  FVEC_BINOP(*, mul)
+  FVEC_BINOP(/, div)
+  #undef FVEC_BINOP
+
+  VEC_INLINE static void gather_prefetch0(const IVEC_NAME &a, void * mem) {
+    /* NOP */
+  }
+};
+
+class AVEC_NAME {
+  friend class avec8pd;
+  FVEC_VEC_T val_;
+  VEC_INLINE AVEC_NAME(const FVEC_VEC_T &a) : val_(a) {}
+public:
+  VEC_INLINE AVEC_NAME(const FVEC_NAME &a) : val_(a.val_) {}
+  VEC_INLINE static AVEC_NAME undefined() {
+    return FVEC_SUFFIX(_mm256_undefined_)();
+  }
+  VEC_INLINE static AVEC_NAME mask_gather(
+      const AVEC_NAME &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const FVEC_SCAL_T * mem, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    return FVEC_NAME::mask_gather(src.val_, mask, idx, mem, scale);
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      FVEC_SCAL_T * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const AVEC_NAME &a, const int scale
+  ) {
+    assert(scale == sizeof(FVEC_SCAL_T));
+    for (int l = 0; l < FVEC_NAME::VL; l++) {
+      if (BVEC_NAME::test_at(mask, l))
+        mem[IVEC_NAME::at(idx, l)] = FVEC_NAME::at(a.val_, l);
+    }
+  }
+
+  #define AVEC_BINOP(the_sym, the_name)                                      \
+    VEC_INLINE inline AVEC_NAME operator the_sym(const AVEC_NAME &b) const { \
+    return FVEC_SUFFIX(_mm256_##the_name##_)(this->val_, b.val_);            \
+  }
+  AVEC_BINOP(-, sub)
+  #undef AVEC_BINOP
+};
+
+#if FVEC_LEN==8
+class avec8pd {
+  __m256d lo_, hi_;
+  VEC_INLINE avec8pd(const __m256d &lo, const __m256d &hi) : lo_(lo), hi_(hi) {}
+  VEC_INLINE static __m128 get_ps_hi(__m256 a) {
+    return _mm256_extractf128_ps(a, 1);
+  }
+  VEC_INLINE static __m128 get_ps_lo(__m256 a) {
+    return _mm256_castps256_ps128(a);
+  }
+  VEC_INLINE static __m128i get_si_hi(__m256i a) {
+    return _mm_castps_si128(get_ps_hi(_mm256_castsi256_ps(a)));
+  }
+  VEC_INLINE static __m128i get_si_lo(__m256i a) {
+    return _mm_castps_si128(get_ps_lo(_mm256_castsi256_ps(a)));
+  }
+public:
+  VEC_INLINE avec8pd(const FVEC_NAME &a) {
+    lo_ = _mm256_cvtps_pd(get_ps_lo(a.val_));
+    hi_ = _mm256_cvtps_pd(get_ps_hi(a.val_));
+  }
+  VEC_INLINE static avec8pd undefined() {
+    return avec8pd(_mm256_undefined_pd(), _mm256_undefined_pd());
+  }
+  VEC_INLINE static avec8pd mask_gather(
+      const avec8pd &src, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const double * mem, const int scale
+  ) {
+#   ifndef __AVX2__
+    assert(scale == sizeof(double));
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*) idx_buf, idx.val_);
+    int mask_val = _mm256_movemask_ps(mask.val_);
+    double ret_buf[8] __attribute__((aligned(32)));
+    _mm256_store_pd(&ret_buf[0], src.lo_);
+    _mm256_store_pd(&ret_buf[4], src.hi_);
+    for (int i = 0; i < 8; i++) {
+      if (mask_val & (1 << i)) {
+        ret_buf[i] = mem[idx_buf[i]];
+      }
+    }
+    __m256d lo = _mm256_load_pd(&ret_buf[0]);
+    __m256d hi = _mm256_load_pd(&ret_buf[4]);
+#   else
+    static const unsigned int lo_shuffle[8] __attribute__((aligned(32))) =
+      {0, 0, 1, 1, 2, 2, 3, 3};
+    static const unsigned int hi_shuffle[8] __attribute__((aligned(32))) =
+      {4, 4, 5, 5, 6, 6, 7, 7};
+    __m256d lo_mask = _mm256_castps_pd(_mm256_permutevar8x32_ps(mask.val_,
+      _mm256_load_si256((__m256i*) lo_shuffle)));
+    __m256d hi_mask = _mm256_castps_pd(_mm256_permutevar8x32_ps(mask.val_, 
+      _mm256_load_si256((__m256i*) hi_shuffle)));
+    __m256d lo = _mm256_mask_i32gather_pd(src.lo_, mem, get_si_lo(idx.val_), 
+					  lo_mask, sizeof(double));
+    __m256d hi = _mm256_mask_i32gather_pd(src.hi_, mem, get_si_hi(idx.val_), 
+					  hi_mask, sizeof(double));
+#   endif
+    return avec8pd(lo, hi);
+  }
+  VEC_INLINE static void mask_i32loscatter(
+      double * mem, const BVEC_NAME &mask, const IVEC_NAME &idx,
+      const avec8pd &a, const int scale
+  ) {
+    assert(scale == sizeof(double));
+    double a_buf[8] __attribute__((aligned(32)));
+    _mm256_store_pd(a_buf, a.lo_);
+    _mm256_store_pd(&a_buf[4], a.hi_);
+    int idx_buf[8] __attribute__((aligned(32)));
+    _mm256_store_si256((__m256i*)idx_buf, idx.val_);
+    int mask_val = _mm256_movemask_ps(mask.val_);
+    for (int i = 0; i < 8; i++) {
+      if (mask_val & (1 << i))
+        mem[idx_buf[i]] = a_buf[i];
+    }
+  }
+
+  #define AVEC2_BINOP(the_sym, the_name)                                    \
+    VEC_INLINE inline avec8pd operator the_sym(const avec8pd &b) const {    \
+    __m256d lo = _mm256_##the_name##_pd(this->lo_, b.lo_);                  \
+    __m256d hi = _mm256_##the_name##_pd(this->hi_, b.hi_);                  \
+    return avec8pd(lo, hi);                                                 \
+  }
+  AVEC2_BINOP(-, sub)
+};
+#endif
+
+}
+
+
+#ifdef FVEC_FIRST_PASS
+
+template
+struct intr_types;
+
+template<>
+struct intr_types {
+  typedef mm256::fvec4pd fvec;
+  typedef mm256::ivec4 ivec;
+  typedef mm256::bvec4 bvec;
+  typedef mm256::avec4pd avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm256::fvec8ps fvec;
+  typedef mm256::ivec8 ivec;
+  typedef mm256::bvec8 bvec;
+  typedef mm256::avec8ps avec;
+};
+
+template<>
+struct intr_types {
+  typedef mm256::fvec8ps fvec;
+  typedef mm256::ivec8 ivec;
+  typedef mm256::bvec8 bvec;
+  typedef mm256::avec8pd avec;
+};
+
+#endif
+
+#ifndef FVEC_FIRST_PASS
+#  define FVEC_FIRST_PASS
+#  include "intel_intrinsics_airebo.h"
+#endif
+
+#endif
+
+#ifdef LMP_INTEL_AIREBO_SCALAR
+
+#include 
+#include 
+#include 
+
+#define VEC_INLINE __attribute__((always_inline))
+
+template
+struct intr_types {
+
+class fvec;
+class ivec;
+class avec;
+class bvec {
+  friend class fvec;
+  friend class ivec;
+  friend class avec;
+  bool val_;
+  VEC_INLINE bvec(const bool &v) : val_(v) {}
+public:
+  VEC_INLINE bvec() {}
+  VEC_INLINE static bvec kand(const bvec &a, const bvec &b) {
+    return a.val_ && b.val_;
+  }
+  VEC_INLINE static bvec kandn(const bvec &a, const bvec &b) {
+    return (! a.val_) && b.val_;
+  }
+  VEC_INLINE static bvec knot(const bvec &a) {
+    return ! a.val_;
+  }
+  VEC_INLINE static int kortestz(const bvec &a, const bvec &b) {
+    return (! a.val_) && (! b.val_) ? true : false;
+  }
+  VEC_INLINE static bvec masku_compress(const bvec &mask, const bvec &a) {
+    return mask.val_ ? a.val_ : false;
+  }
+  VEC_INLINE static bvec mask_expand(const bvec &src, const bvec &mask, 
+				     const bvec &a) {
+    return mask.val_ ? a.val_ : src.val_;
+  }
+  VEC_INLINE static bvec full() {
+    return true;
+  }
+  VEC_INLINE static bvec empty() {
+    return false;
+  }
+  VEC_INLINE static bvec only(int n) {
+    return n == 1 ? true : false;
+  }
+  VEC_INLINE static bvec after(int n) {
+    return n == 0 ? true : false;
+  }
+  VEC_INLINE static bvec onlyafter(int only, int after) {
+    return after == 0 && only == 1 ? true : false;
+  }
+  VEC_INLINE static int popcnt(const bvec &a) {
+    return static_cast(a.val_);
+  }
+  VEC_INLINE static bool test_all_unset(const bvec &a) {
+    return kortestz(a, a);
+  }
+  VEC_INLINE static bool test_any_set(const bvec &a) {
+    return ! test_all_unset(a);
+  }
+  VEC_INLINE static bool test_at(const bvec &a, int i) {
+    assert(i < 1);
+    return a.val_;
+  }
+  VEC_INLINE bvec operator &(const bvec &b) const {
+    return val_ && b.val_;
+  }
+  VEC_INLINE bvec operator |(const bvec &b) const {
+    return val_ || b.val_;
+  }
+  VEC_INLINE bvec operator ~() const {
+    return ! val_;
+  }
+};
+
+class ivec {
+  friend class fvec;
+  friend class avec;
+  int val_;
+  VEC_INLINE ivec(const int &v) : val_(v) {}
+public:
+  static const int VL = 1;
+  VEC_INLINE ivec() {}
+
+  #define IVEC_MASK_BINFN_B(the_name, the_op)                        \
+    VEC_INLINE static bvec the_name(const ivec &a, const ivec &b) {  \
+      return a.val_ the_op b.val_;                                   \
+    }                                                                \
+    VEC_INLINE static bvec mask_##the_name(                          \
+        const bvec &mask,                                            \
+        const ivec &a, const ivec &b                                 \
+    ) {                                                              \
+      return mask.val_ && (a.val_ the_op b.val_);                    \
+                                                                     \
+    }
+  IVEC_MASK_BINFN_B(cmpeq, ==)
+  IVEC_MASK_BINFN_B(cmplt, <)
+  IVEC_MASK_BINFN_B(cmpneq, !=)
+  IVEC_MASK_BINFN_B(cmpgt, >)
+
+  #define IVEC_MASK_BINFN_I(the_name, the_op)                        \
+    VEC_INLINE static ivec mask_##the_name(                          \
+        const ivec &src, const bvec &mask,                           \
+        const ivec &a, const ivec &b                                 \
+    ) {                                                              \
+      return mask.val_ ? a.val_ the_op b.val_ : src.val_;            \
+    }
+  IVEC_MASK_BINFN_I(add, +)
+  VEC_INLINE static ivec mask_blend(
+      const bvec &mask, const ivec &a, const ivec &b
+  ) {
+    return mask.val_ ? b.val_ : a.val_;
+  }
+
+  #define IVEC_BINFN_I(the_name, the_op)                             \
+    VEC_INLINE static ivec the_name(const ivec &a, const ivec &b) {  \
+      return a.val_ the_op b.val_;                                   \
+    }
+  IVEC_BINFN_I(mullo, *)
+  IVEC_BINFN_I(srlv, >>)
+  VEC_INLINE static ivec the_and(const ivec &a, const ivec &b) {
+    return a.val_ & b.val_;
+  }
+
+  VEC_INLINE static ivec mask_expand(
+      const ivec &src, const bvec &a, const ivec &b
+  ) {
+    return a.val_ ? b.val_ : src.val_;
+  }
+  VEC_INLINE static ivec masku_compress(
+      const bvec &a, const ivec &b
+  ) {
+    return a.val_ ? b.val_ : 0;
+  }
+
+  VEC_INLINE static int at(const ivec &a, int b) {
+    assert(b == 0);
+    return a.val_;
+  }
+
+  VEC_INLINE static ivec load(const int * src) {
+    return *src;
+  }
+  VEC_INLINE static ivec mask_loadu(const bvec &mask, const int * src) {
+    return mask.val_ ? *src : 0xDEAD;
+  }
+  VEC_INLINE static ivec maskz_loadu(const bvec &mask, const int * src) {
+    return mask.val_ ? *src : 0;
+  }
+  VEC_INLINE static void mask_storeu(const bvec &mask, int * dest, 
+    const ivec &src) {
+    if (mask.val_) *dest = src.val_;
+  }
+  VEC_INLINE static void store(int * dest, const ivec &src) {
+    *dest = src.val_;
+  }
+
+  VEC_INLINE static ivec mask_gather(
+      const ivec &src, const bvec &mask, const ivec &idx, const int * mem, 
+	const int scale
+  ) {
+    return mask.val_ ? *reinterpret_cast
+      (reinterpret_cast(mem) + scale * idx.val_) : src.val_;
+  }
+  VEC_INLINE static void mask_i32scatter(
+      int * mem, const bvec &mask, const ivec &idx, const ivec &a, 
+	const int scale
+  ) {
+    if (mask.val_) *reinterpret_cast(reinterpret_cast(mem) + 
+      scale * idx.val_) = a.val_;
+  }
+
+  VEC_INLINE static void mask_compressstore(const bvec &mask, int * dest, 
+      const ivec &src) {
+    if (mask.val_) *dest = src.val_;
+  }
+
+  VEC_INLINE static ivec set(
+      int i15, int i14, int i13, int i12, int i11, int i10, int i9, int i8,
+      int i7, int i6, int i5, int i4, int i3, int i2, int i1, int i0
+  ) {
+    return i0;
+  }
+  VEC_INLINE static ivec set1(int i) {
+    return i;
+  }
+  VEC_INLINE static ivec setzero() {
+    return 0;
+  }
+  VEC_INLINE static ivec undefined() {
+    return 0xDEAD;
+  }
+
+  VEC_INLINE ivec operator +(const ivec &b) const {
+    return val_ + b.val_;
+  }
+};
+
+class fvec {
+  friend class avec;
+  flt_t val_;
+  VEC_INLINE fvec(const flt_t &v) : val_(v) {}
+public:
+  static const int VL = 1;
+  VEC_INLINE fvec() {}
+  VEC_INLINE static flt_t at(const fvec &a, int i) {
+    assert(i < 1);
+    return a.val_;
+  }
+  VEC_INLINE static bool fast_compress() { return false; }
+
+  #define FVEC_MASK_BINFN_B(the_name, the_op)                        \
+    VEC_INLINE static bvec the_name(const fvec &a, const fvec &b) {  \
+      return a.val_ the_op b.val_;                                   \
+    }                                                                \
+    VEC_INLINE static bvec mask_##the_name(                          \
+        const bvec &mask,                                            \
+        const fvec &a, const fvec &b                                 \
+    ) {                                                              \
+      return mask.val_ && (a.val_ the_op b.val_);                    \
+    }
+  FVEC_MASK_BINFN_B(cmple, <=)
+  FVEC_MASK_BINFN_B(cmplt, <)
+  FVEC_MASK_BINFN_B(cmpneq, !=)
+  FVEC_MASK_BINFN_B(cmpnle, >)
+  FVEC_MASK_BINFN_B(cmpnlt, >=)
+
+  #define FVEC_UNFN_F(the_name, the_fn)                              \
+    VEC_INLINE static fvec the_name(const fvec &a) {                 \
+      return the_fn(a.val_);                                         \
+    }
+  FVEC_UNFN_F(abs, fabs)
+  FVEC_UNFN_F(exp, ::exp)
+  FVEC_UNFN_F(invsqrt, 1/std::sqrt)
+  FVEC_UNFN_F(recip, 1/)
+  FVEC_UNFN_F(sqrt, std::sqrt)
+
+  #define FVEC_MASK_UNFN_F(the_name, the_fn)                         \
+    VEC_INLINE static fvec mask_##the_name(                          \
+        const fvec &src, const bvec &mask,                           \
+        const fvec &a                                                \
+    ) {                                                              \
+      return mask.val_ ? the_fn(a.val_) : src.val_;                  \
+    }
+  FVEC_MASK_UNFN_F(cos, std::cos)
+  FVEC_MASK_UNFN_F(recip, 1/)
+  FVEC_MASK_UNFN_F(sqrt, std::sqrt)
+
+  #define FVEC_BINFN_F(the_name, the_fn)                             \
+    VEC_INLINE static fvec the_name(const fvec &a, const fvec &b) {  \
+      return the_fn(a.val_, b.val_);                                 \
+    }
+  FVEC_BINFN_F(max, ::fmax)
+  FVEC_BINFN_F(min, ::fmin)
+
+  #define FVEC_MASK_BINFN_F(the_name, the_op)                        \
+    VEC_INLINE static fvec mask_##the_name(                          \
+        const fvec &src, const bvec &mask,                           \
+        const fvec &a, const fvec &b                                 \
+    ) {                                                              \
+      return mask.val_ ? a.val_ the_op b.val_ : src.val_;            \
+    }
+  FVEC_MASK_BINFN_F(add, +)
+  FVEC_MASK_BINFN_F(div, /)
+  FVEC_MASK_BINFN_F(mul, *)
+  FVEC_MASK_BINFN_F(sub, -)
+  VEC_INLINE static fvec mask_blend(
+      const bvec &mask, const fvec &a, const fvec &b
+  ) {
+    return mask.val_ ? b.val_ : a.val_;
+  }
+
+  VEC_INLINE static fvec mask_expand(
+      const fvec &src, const bvec &a, const fvec &b
+  ) {
+    return a.val_ ? b.val_ : src.val_;
+  }
+  VEC_INLINE static fvec masku_compress(
+      const bvec &a, const fvec &b
+  ) {
+    return a.val_ ? b.val_ : 0;
+  }
+
+  VEC_INLINE static fvec set1(const flt_t &a) {
+    return a;
+  }
+  VEC_INLINE static fvec setzero() {
+    return 0;
+  }
+  VEC_INLINE static fvec undefined() {
+    return 1337.1337;
+  }
+
+  VEC_INLINE static fvec load(const flt_t *mem) {
+    return *mem;
+  }
+  VEC_INLINE static void mask_storeu(const bvec &mask, flt_t * dest, 
+				     const fvec &a) {
+    if (mask.val_) *dest = a.val_;
+  }
+  VEC_INLINE static void store(flt_t * dest, const fvec &a) {
+    *dest = a.val_;
+  }
+
+  VEC_INLINE static fvec gather(const ivec &idx, const flt_t * mem, 
+				const int scale) {
+    return *reinterpret_cast(reinterpret_cast(mem) +
+      scale * idx.val_);
+  }
+  VEC_INLINE static fvec mask_gather(
+      const fvec &src, const bvec &mask, const ivec &idx,
+      const flt_t * mem, const int scale
+  ) {
+    return mask.val_ ? *reinterpret_cast
+      (reinterpret_cast(mem) + scale * idx.val_) : src.val_;
+  }
+
+  VEC_INLINE static void gather_3_adjacent(const ivec &idx, const flt_t * mem,
+					   const int scale, fvec * out_0, 
+					   fvec * out_1, fvec * out_2) {
+    assert(scale == sizeof(flt_t));
+    *out_0 = gather(idx, mem + 0, scale);
+    *out_1 = gather(idx, mem + 1, scale);
+    *out_2 = gather(idx, mem + 2, scale);
+  }
+  VEC_INLINE static void gather_4_adjacent(const ivec &idx, const flt_t * mem,
+					   const int scale, fvec * out_0, 
+					   fvec * out_1, fvec * out_2, 
+					   fvec * out_3) {
+    assert(scale == sizeof(flt_t));
+    *out_0 = gather(idx, mem + 0, scale);
+    *out_1 = gather(idx, mem + 1, scale);
+    *out_2 = gather(idx, mem + 2, scale);
+    *out_3 = gather(idx, mem + 3, scale);
+  }
+
+  VEC_INLINE static flt_t mask_reduce_add(const bvec &mask, const fvec &a) {
+    return mask.val_ ? a.val_ : 0;
+  }
+  VEC_INLINE static flt_t reduce_add(const fvec &a) {
+    return a.val_;
+  }
+
+  VEC_INLINE static ivec unpackloepi32(const fvec &a) {
+    return reinterpret_cast(&a.val_)[0];
+  }
+
+  VEC_INLINE static fvec mask_sincos(
+      fvec * cos_out, const fvec &src_a, const fvec &src_b,
+      const bvec &mask, const fvec &arg
+  ) {
+    cos_out->val_ = mask.val_ ? ::cos(arg.val_) : src_b.val_;
+    return mask.val_ ? ::sin(arg.val_) : src_a.val_;
+  }
+
+  #define FVEC_BINOP(the_sym, the_name)                              \
+    VEC_INLINE inline fvec operator the_sym(const fvec &b) const {   \
+    return this->val_ the_sym b.val_;                                \
+  }
+  FVEC_BINOP(+, add)
+  FVEC_BINOP(-, sub)
+  FVEC_BINOP(*, mul)
+  FVEC_BINOP(/, div)
+
+  VEC_INLINE static void gather_prefetch0(const ivec &idx, const void * mem) {}
+};
+
+class avec {
+  acc_t val_;
+  VEC_INLINE avec(const acc_t &a) : val_(a) {}
+public:
+  VEC_INLINE avec(const fvec &a) : val_(a.val_) {}
+  VEC_INLINE static avec undefined() {
+    return 1337.1337;
+  }
+  VEC_INLINE static avec mask_gather(const avec &src, const bvec &mask, 
+				     const ivec &idx, const acc_t * mem, 
+				     const int scale) {
+    return mask.val_ ? *reinterpret_cast
+      (reinterpret_cast(mem) + scale * idx.val_) : src.val_;
+  }
+  VEC_INLINE static void mask_i32loscatter(acc_t * mem, const bvec &mask, 
+					   const ivec &idx, const avec &a, 
+					   const int scale) {
+    if (mask.val_) *reinterpret_cast(reinterpret_cast(mem) + 
+					     idx.val_ * scale) = a.val_;
+  }
+
+  #define AVEC_BINOP(the_sym, the_name)                              \
+    VEC_INLINE inline avec operator the_sym(const avec &b) const {   \
+    return this->val_ the_sym b.val_;                                \
+  }
+  AVEC_BINOP(-, sub)
+};
+
+};
+
+#endif
diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp
index c5574a78c7..3a36ead499 100644
--- a/src/USER-INTEL/nbin_intel.cpp
+++ b/src/USER-INTEL/nbin_intel.cpp
@@ -211,6 +211,8 @@ void NBinIntel::bin_atoms(IntelBuffers * buffers) {
     for (i = nall-1; i >= nlocal; i--) {
       if (mask[i] & bitmask) {
         ibin = coord2bin(atom->x[i]);
+	// Only necessary to store when neighboring ghost
+	atombin[i] = ibin;
         bins[i] = binhead[ibin];
         binhead[ibin] = i;
       }
@@ -222,14 +224,10 @@ void NBinIntel::bin_atoms(IntelBuffers * buffers) {
       binhead[ibin] = i;
     }
   } else {
-    for (i = nall-1; i >= nlocal; i--) {
+    for (i = nall-1; i >= 0; i--) {
       ibin = coord2bin(atom->x[i]);
-      bins[i] = binhead[ibin];
-      binhead[ibin] = i;
-    }
-    for (i = nlocal-1; i >= 0; i--) {
-      ibin = coord2bin(atom->x[i]);
-      atombin[i]=ibin;
+      // Only necessary to store for ghost when neighboring ghost
+      atombin[i] = ibin;
       bins[i] = binhead[ibin];
       binhead[ibin] = i;
     }
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
new file mode 100644
index 0000000000..12101712f1
--- /dev/null
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
@@ -0,0 +1,593 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "npair_full_bin_ghost_intel.h"
+#include "neighbor.h"
+#include "nstencil.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "molecule.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairFullBinGhostIntel::NPairFullBinGhostIntel(LAMMPS *lmp) : NPairIntel(lmp) {}
+
+/* ----------------------------------------------------------------------
+   binned neighbor list construction for all neighbors
+   include neighbors of ghost atoms, but no "special neighbors" for ghosts
+   every neighbor pair appears in list of both atoms i and j
+------------------------------------------------------------------------- */
+
+void NPairFullBinGhostIntel::build(NeighList *list)
+{
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_fix->offload_noghost())
+    error->all(FLERR,
+      "The 'ghost no' option cannot be used with this USER-INTEL pair style.");
+  #endif
+
+  if (nstencil > INTEL_MAX_STENCIL_CHECK)
+    error->all(FLERR, "Too many neighbor bins for USER-INTEL package.");
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (exclude)
+    error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
+  #endif
+
+  if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
+    fbi(list, _fix->get_mixed_buffers());
+  else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    fbi(list, _fix->get_double_buffers());
+  else
+    fbi(list, _fix->get_single_buffers());
+
+  _fix->stop_watch(TIME_HOST_NEIGHBOR);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void NPairFullBinGhostIntel::fbi(NeighList * list, 
+				 IntelBuffers * buffers) 
+{
+  const int nlocal = atom->nlocal;
+  const int nall = atom->nlocal + atom->nghost;
+  list->inum = atom->nlocal;
+  list->gnum = atom->nghost;
+
+  int host_start = _fix->host_start_neighbor();
+  const int off_end = _fix->offload_end_neighbor();
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (off_end) grow_stencil();
+  if (_fix->full_host_list()) host_start = 0;
+  int offload_noghost = _fix->offload_noghost();
+  #endif
+
+  // only uses offload_end_neighbor to check whether we are doing offloading
+  // at all, no need to correct this later
+  buffers->grow_list(list, nall, comm->nthreads, off_end,
+		     _fix->nbor_pack_width());
+
+  int need_ic = 0;
+  if (atom->molecular)
+    dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
+			 neighbor->cutneighmax);
+
+  if (need_ic) {
+    fbi(1, list, buffers, 0, off_end);
+    fbi(0, list, buffers, host_start, nlocal);
+  } else {
+    fbi(1, list, buffers, 0, off_end);
+    fbi(0, list, buffers, host_start, nlocal);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, 
+				 IntelBuffers * buffers,
+				 const int pstart, const int pend) {
+  if (pend-pstart == 0) return;
+
+  const int nall = atom->nlocal + atom->nghost;
+  int pad = 1;
+  int nall_t = nall;
+  const int aend = nall;
+
+  const int pack_width = _fix->nbor_pack_width();
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const firstneigh = buffers->firstneigh(list);
+  const int e_nall = nall_t;
+
+  const int molecular = atom->molecular;
+  int *ns = NULL;
+  tagint *s = NULL;
+  int tag_size = 0, special_size;
+  if (buffers->need_tag()) tag_size = e_nall;
+  if (molecular) {
+    s = atom->special[0];
+    ns = atom->nspecial[0];
+    special_size = aend;
+  } else {
+    s = &buffers->_special_holder;
+    ns = &buffers->_nspecial_holder;
+    special_size = 0;
+  }
+  const tagint * _noalias const special = s;
+  const int * _noalias const nspecial = ns;
+  const int maxspecial = atom->maxspecial;
+  const tagint * _noalias const tag = atom->tag;
+
+  int * _noalias const ilist = list->ilist;
+  int * _noalias numneigh = list->numneigh;
+  int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int nstencil = this->nstencil;
+  const int * _noalias const stencil = this->stencil;
+  const flt_t * _noalias const cutneighsq = buffers->get_cutneighsq()[0];
+  const flt_t * _noalias const cutneighghostsq = 
+    buffers->get_cutneighghostsq()[0];
+  const int ntypes = atom->ntypes + 1;
+  const int nlocal = atom->nlocal;
+
+  #ifndef _LMP_INTEL_OFFLOAD
+  int * const mask = atom->mask;
+  tagint * const molecule = atom->molecule;
+  #endif
+
+  int *molindex = atom->molindex;
+  int *molatom = atom->molatom;
+  Molecule **onemols = atom->avec->onemols;
+  int moltemplate;
+  if (molecular == 2) moltemplate = 1;
+  else moltemplate = 0;
+  if (moltemplate) 
+    error->all(FLERR, 
+	       "Can't use moltemplate with npair style full/bin/ghost/intel.");
+
+  int tnum;
+  int *overflow;
+  double *timer_compute;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (offload) {
+    timer_compute = _fix->off_watch_neighbor();
+    tnum = buffers->get_off_threads();
+    overflow = _fix->get_off_overflow_flag();
+    _fix->stop_watch(TIME_HOST_NEIGHBOR);
+    _fix->start_watch(TIME_OFFLOAD_LATENCY);
+  } else
+  #endif
+  {
+    tnum = comm->nthreads;
+    overflow = _fix->get_overflow_flag();
+  }
+  const int nthreads = tnum;
+  const int maxnbors = buffers->get_max_nbors();
+  int * _noalias const atombin = buffers->get_atombin();
+  const int * _noalias const binpacked = buffers->get_binpacked();
+
+  const int xperiodic = domain->xperiodic;
+  const int yperiodic = domain->yperiodic;
+  const int zperiodic = domain->zperiodic;
+  const flt_t xprd_half = domain->xprd_half;
+  const flt_t yprd_half = domain->yprd_half;
+  const flt_t zprd_half = domain->zprd_half;
+
+  flt_t * _noalias const ncachex = buffers->get_ncachex();
+  flt_t * _noalias const ncachey = buffers->get_ncachey();
+  flt_t * _noalias const ncachez = buffers->get_ncachez();
+  int * _noalias const ncachej = buffers->get_ncachej();
+  int * _noalias const ncachejtype = buffers->get_ncachejtype();
+  int * _noalias const ncachetag = buffers->get_ncachetag();
+  const int ncache_stride = buffers->ncache_stride();
+
+  const int mbinx = this->mbinx;
+  const int mbiny = this->mbiny;
+  const int mbinz = this->mbinz;
+  const int * const stencilxyz = &this->stencilxyz[0][0];
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  const int * _noalias const binhead = this->binhead;
+  const int * _noalias const bins = this->bins;
+  const int cop = _fix->coprocessor_number();
+  const int separate_buffers = _fix->separate_buffers();
+  #pragma offload target(mic:cop) if(offload) \
+    in(x:length(e_nall+1) alloc_if(0) free_if(0)) \
+    in(tag:length(tag_size) alloc_if(0) free_if(0)) \
+    in(special:length(special_size*maxspecial) alloc_if(0) free_if(0)) \
+    in(nspecial:length(special_size*3) alloc_if(0) free_if(0)) \
+    in(bins,binpacked:length(nall) alloc_if(0) free_if(0)) \
+    in(binhead:length(mbins+1) alloc_if(0) free_if(0)) \
+    in(cutneighsq:length(0) alloc_if(0) free_if(0)) \
+    in(cutneighghostsq:length(0) alloc_if(0) free_if(0)) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(ilist:length(0) alloc_if(0) free_if(0)) \
+    in(atombin:length(aend) alloc_if(0) free_if(0)) \
+    in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
+    in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
+    in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
+    in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
+    in(separate_buffers,aend,nlocal,molecular,ntypes,mbinx,mbiny) \
+    in(mbinz,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
+    in(stencilxyz:length(3*nstencil)) \
+    out(overflow:length(5) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    signal(tag)
+  #endif
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    #ifdef _LMP_INTEL_OFFLOAD
+    overflow[LMP_LOCAL_MIN] = 0;
+    overflow[LMP_LOCAL_MAX] = aend - 1;
+    overflow[LMP_GHOST_MIN] = e_nall;
+    overflow[LMP_GHOST_MAX] = -1;
+    #endif
+
+    int nstencilp = 0;
+    int binstart[INTEL_MAX_STENCIL], binend[INTEL_MAX_STENCIL];
+    for (int k = 0; k < nstencil; k++) {
+      binstart[nstencilp] = stencil[k];
+      int end = stencil[k] + 1;
+      for (int kk = k + 1; kk < nstencil; kk++) {
+        if (stencil[kk-1]+1 == stencil[kk]) {
+          end++;
+          k++;
+        } else break;
+      }
+      binend[nstencilp] = end;
+      nstencilp++;
+    }
+
+    const int mbinyx = mbiny * mbinx;
+
+    #if defined(_OPENMP)
+    #pragma omp parallel
+    #endif
+    {
+      const int num = aend;
+      int tid, ifrom, ito;
+
+      const double balance_factor = 2.0;
+      const double ibalance_factor = 1.0 / balance_factor;
+      const int gnum = num - nlocal;
+      const int wlocal = static_cast(ceil(balance_factor * nlocal));
+      const int snum = wlocal + gnum;
+      IP_PRE_omp_range_id(ifrom, ito, tid, snum, nthreads);
+      if (ifrom < wlocal) ifrom = static_cast(ibalance_factor * ifrom);
+      else ifrom -= wlocal - nlocal;
+      if (ito < wlocal) ito = static_cast(ibalance_factor * ito);
+      else ito -= wlocal - nlocal;
+
+      int e_ito = ito;
+      const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
+
+      int which;
+
+      int pack_offset = maxnbors;
+      int ct = (ifrom + tid * 2) * maxnbors;
+      int *neighptr = firstneigh + ct;
+      const int obound = pack_offset + maxnbors * 2;
+
+      const int toffs = tid * ncache_stride;
+      flt_t * _noalias const tx = ncachex + toffs;
+      flt_t * _noalias const ty = ncachey + toffs;
+      flt_t * _noalias const tz = ncachez + toffs;
+      int * _noalias const tj = ncachej + toffs;
+      int * _noalias const tjtype = ncachejtype + toffs;
+      int * _noalias const ttag = ncachetag + toffs;
+
+      // loop over all atoms in other bins in stencil, store every pair
+      int istart, icount, ncount, oldbin = -9999999, lane, max_chunk;
+      for (int i = ifrom; i < ito; i++) {
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+        const int itype = x[i].w;
+        const tagint itag = tag[i];
+        const int ioffset = ntypes * itype;
+
+        const int ibin = atombin[i];
+        if (ibin != oldbin) {
+          oldbin = ibin;
+          ncount = 0;
+	  if (i < nlocal) {
+	    for (int k = 0; k < nstencilp; k++) {
+	      const int bstart = binhead[ibin + binstart[k]];
+	      const int bend = binhead[ibin + binend[k]];
+              #if defined(LMP_SIMD_COMPILER)
+              #pragma vector aligned
+              #pragma simd
+              #endif
+              for (int jj = bstart; jj < bend; jj++)
+                tj[ncount++] = binpacked[jj];
+	    }
+	  } else {
+	    const int zbin = ibin / mbinyx;
+	    const int zrem = ibin % mbinyx;
+	    const int ybin = zrem / mbinx;
+	    const int xbin = zrem % mbinx;
+	    for (int k = 0; k < nstencil; k++) {
+	      const int xbin2 = xbin + stencilxyz[3 * k + 0];
+	      const int ybin2 = ybin + stencilxyz[3 * k + 1];
+	      const int zbin2 = zbin + stencilxyz[3 * k + 2];
+	      if (xbin2 < 0 || xbin2 >= mbinx ||
+                  ybin2 < 0 || ybin2 >= mbiny ||
+                  zbin2 < 0 || zbin2 >= mbinz) continue;
+
+	      const int bstart = binhead[ibin + stencil[k]];
+	      const int bend = binhead[ibin + stencil[k] + 1];
+              #if defined(LMP_SIMD_COMPILER)
+              #pragma vector aligned
+              #pragma simd
+              #endif
+              for (int jj = bstart; jj < bend; jj++)
+                tj[ncount++] = binpacked[jj];
+	    }
+	  } // if i < nlocal
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma vector aligned
+          #pragma simd
+          #endif
+          for (int u = 0; u < ncount; u++) {
+            const int j = tj[u];
+            tx[u] = x[j].x;
+            ty[u] = x[j].y;
+            tz[u] = x[j].z;
+            tjtype[u] = x[j].w;
+	    ttag[u] = tag[j];
+          }
+	} // if ibin != oldbin
+
+        // ---------------------- Loop over other bins
+
+        int n = maxnbors;
+        int n2 = n * 2;
+	int *neighptr2 = neighptr;
+	const flt_t * _noalias cutsq;
+	if (i < nlocal) cutsq = cutneighsq;
+	else cutsq = cutneighghostsq;
+
+	const int icp = i;
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
+        for (int u = 0; u < ncount; u++) {
+          int addme = 1;
+          int j = tj[u];
+
+	  if (i == j) addme = 0;
+
+          // Cutoff Check
+          const flt_t delx = xtmp - tx[u];
+          const flt_t dely = ytmp - ty[u];
+          const flt_t delz = ztmp - tz[u];
+          const int jtype = tjtype[u];
+	  const int jtag = ttag[u];
+          const flt_t rsq = delx * delx + dely * dely + delz * delz;
+          if (rsq > cutsq[ioffset + jtype]) addme = 0;
+
+          if (need_ic && icp < nlocal) {
+            int no_special;
+	    ominimum_image_check(no_special, delx, dely, delz);
+            if (no_special)
+              j = -j - 1;
+          }
+
+	  int flist = 0;
+	  if (itag > jtag) {
+	    if (((itag+jtag) & 1) == 0) flist = 1;
+	  } else if (itag < jtag) {
+	    if (((itag+jtag) & 1) == 1) flist = 1;
+	  } else {
+	    if (tz[u] < ztmp) flist = 1;
+	    else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
+	    else if (tz[u] == ztmp && ty[u] == ytmp && tx[u] < xtmp)
+	      flist = 1;
+	  }
+	  if (addme) {
+	    if (flist)
+	      neighptr2[n2++] = j;
+	    else
+	      neighptr[n++] = j;
+	  }
+        } // for u
+
+        #ifndef _LMP_INTEL_OFFLOAD
+        if (exclude) {
+          int alln = n;
+          n = maxnbors;
+          for (int u = pack_offset; u < alln; u++) {
+            const int j = neighptr[u];
+            int pj = j;
+            if (need_ic)
+              if (pj < 0) pj = -j - 1;
+            const int jtype = x[pj].w;
+            if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+            neighptr[n++] = j;
+          }
+	  alln = n2;
+	  n2 = maxnbors * 2;
+	  for (int u = n2; u < alln; u++) {
+	    const int j = neighptr[u];
+	    int pj = j;
+	    if (need_ic)
+	      if (pj < 0) pj = -j - 1;
+	    const int jtype = x[pj].w;
+	    if (exclusion(i,pj,itype,jtype,mask,molecule)) continue;
+	    neighptr[n2++] = j;
+	  }
+        }
+        #endif
+        int ns = n - maxnbors;
+	int alln = n;
+	atombin[i] = ns;
+	n = 0;
+	for (int u = maxnbors; u < alln; u++)
+          neighptr[n++] = neighptr[u];
+	ns += n2 - maxnbors * 2;
+	for (int u = maxnbors * 2; u < n2; u++)
+          neighptr[n++] = neighptr[u];
+	if (ns > maxnbors) *overflow = 1;
+
+        ilist[i] = i;
+        cnumneigh[i] = ct;
+        numneigh[i] = ns;
+
+	ct += ns;
+	const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
+	const int edge = ct & (alignb - 1);
+	if (edge) ct += alignb - edge;
+	neighptr = firstneigh + ct;
+	if (ct + obound > list_size) {
+	  if (i < ito - 1) {
+	    *overflow = 1;
+	    ct = (ifrom + tid * 2) * maxnbors;
+	  }
+	}
+      }
+
+      if (*overflow == 1)
+        for (int i = ifrom; i < ito; i++)
+          numneigh[i] = 0;
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      int ghost_offset = 0, nall_offset = e_nall;
+      if (separate_buffers) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          #if __INTEL_COMPILER+0 > 1499
+          #pragma vector aligned
+          #pragma simd
+          #endif
+          for (int jj = 0; jj < jnum; jj++) {
+            int j = jlist[jj];
+            if (need_ic && j < 0) j = -j - 1;
+          }
+        }
+
+	overflow[LMP_LOCAL_MIN] = 0;
+	overflow[LMP_LOCAL_MAX] = nlocal - 1;
+	overflow[LMP_GHOST_MIN] = nlocal;
+	overflow[LMP_GHOST_MAX] = e_nall - 1;
+
+        int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN];
+        if (nghost < 0) nghost = 0;
+        if (offload) {
+          ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1;
+          nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost;
+        } else {
+          ghost_offset = overflow[LMP_GHOST_MIN] - nlocal;
+          nall_offset = nlocal + nghost;
+        }
+      } // if separate_buffers
+      #endif
+
+      if (molecular) {
+	int ito_m = ito;
+	if (ito >= nlocal) ito_m = nlocal; 
+        for (int i = ifrom; i < ito_m; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+
+          #if defined(LMP_SIMD_COMPILER)
+          #pragma vector aligned
+          #pragma simd
+          #endif
+          for (int jj = 0; jj < jnum; jj++) {
+            const int j = jlist[jj];
+            if (need_ic && j < 0) {
+              which = 0;
+              jlist[jj] = -j - 1;
+            } else
+              ofind_special(which, special, nspecial, i, tag[j]);
+            #ifdef _LMP_INTEL_OFFLOAD
+            if (j >= nlocal) {
+              if (j == e_nall)
+                jlist[jj] = nall_offset;
+              else if (which)
+                jlist[jj] = (j-ghost_offset) ^ (which << SBBITS);
+              else jlist[jj]-=ghost_offset;
+            } else
+            #endif
+            if (which) jlist[jj] = j ^ (which << SBBITS);
+          }
+        } // for i
+      } // if molecular
+      #ifdef _LMP_INTEL_OFFLOAD
+      else if (separate_buffers) {
+        for (int i = ifrom; i < ito; ++i) {
+          int * _noalias jlist = firstneigh + cnumneigh[i];
+          const int jnum = numneigh[i];
+          int jj = 0;
+          #pragma vector aligned
+          #pragma simd
+          for (jj = 0; jj < jnum; jj++) {
+            if (jlist[jj] >= nlocal) {
+              if (jlist[jj] == e_nall) jlist[jj] = nall_offset;
+              else jlist[jj] -= ghost_offset;
+            }
+          }
+        }
+      }
+      #endif
+    } // end omp
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end offload
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (offload) {
+    _fix->stop_watch(TIME_OFFLOAD_LATENCY);
+    _fix->start_watch(TIME_HOST_NEIGHBOR);
+    for (int n = 0; n < aend; n++) {
+      ilist[n] = n;
+      numneigh[n] = 0;
+    }
+  } else {
+    for (int i = 0; i < aend; i++)
+      list->firstneigh[i] = firstneigh + cnumneigh[i];
+    if (separate_buffers) {
+      _fix->start_watch(TIME_PACK);
+      _fix->set_neighbor_host_sizes();
+      buffers->pack_sep_from_single(_fix->host_min_local(),
+                                    _fix->host_used_local(),
+                                    _fix->host_min_ghost(),
+                                    _fix->host_used_ghost());
+      _fix->stop_watch(TIME_PACK);
+    }
+  }
+  #else
+  #pragma vector aligned
+  #pragma simd
+  for (int i = 0; i < aend; i++)
+    list->firstneigh[i] = firstneigh + cnumneigh[i];
+  #endif
+}
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.h b/src/USER-INTEL/npair_full_bin_ghost_intel.h
new file mode 100644
index 0000000000..4449dfa1e1
--- /dev/null
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.h
@@ -0,0 +1,55 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+
+NPairStyle(full/bin/ghost/intel,
+           NPairFullBinGhostIntel,
+           NP_FULL | NP_BIN | NP_GHOST | NP_NEWTON | NP_NEWTOFF | 
+           NP_ORTHO | NP_TRI | NP_INTEL)
+
+#else
+
+#ifndef LMP_NPAIR_FULL_BIN_GHOST_INTEL_H
+#define LMP_NPAIR_FULL_BIN_GHOST_INTEL_H
+
+#include "npair_intel.h"
+
+namespace LAMMPS_NS {
+
+class NPairFullBinGhostIntel : public NPairIntel {
+ public:
+  NPairFullBinGhostIntel(class LAMMPS *);
+  ~NPairFullBinGhostIntel() {}
+  void build(class NeighList *);
+ private:
+  template
+  void fbi(NeighList * list, IntelBuffers * buffers);
+  template
+  void fbi(const int offload, NeighList * list, 
+	   IntelBuffers * buffers, 
+           const int astart, const int aend);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index b20b1dcd08..79dc75366e 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -143,6 +143,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
   flt_t * _noalias const ncachez = buffers->get_ncachez();
   int * _noalias const ncachej = buffers->get_ncachej();
   int * _noalias const ncachejtype = buffers->get_ncachejtype();
+  int * _noalias const ncachetag = buffers->get_ncachetag();
   const int ncache_stride = buffers->ncache_stride();
 
   #ifdef _LMP_INTEL_OFFLOAD
@@ -165,7 +166,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
     in(atombin:length(aend) alloc_if(0) free_if(0)) \
     in(stencil:length(nstencil) alloc_if(0) free_if(0)) \
     in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \
-    in(ncachejtype:length(0) alloc_if(0) free_if(0)) \
+    in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \
     in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \
     in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \
     in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \
@@ -222,7 +223,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
       ito += astart;
       int e_ito = ito;
       if (THREE && ito == num) {
-        int imod = ito % pack_width;
+        int imod = ito & (pack_width - 1);
         if (imod) e_ito += pack_width - imod;
       }
       const int list_size = (e_ito + tid * 2 + 2) * maxnbors;
@@ -241,6 +242,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
       flt_t * _noalias const tz = ncachez + toffs;
       int * _noalias const tj = ncachej + toffs;
       int * _noalias const tjtype = ncachejtype + toffs;
+      int * _noalias const ttag = ncachetag + toffs;
 
       flt_t * _noalias itx;
       flt_t * _noalias ity;
@@ -287,13 +289,14 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
             ty[u] = x[j].y;
             tz[u] = x[j].z;
             tjtype[u] = x[j].w;
+	    if (THREE) ttag[u] = tag[j];
           }
 
           if (FULL == 0 || TRI == 1) {
             icount = 0;
             istart = ncount;
             const int alignb = INTEL_DATA_ALIGN / sizeof(int);
-            int nedge = istart % alignb;
+            int nedge = istart & (alignb - 1);
             if (nedge) istart + (alignb - nedge);
             itx = tx + istart;
             ity = ty + istart;
@@ -343,7 +346,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
 
             // i bin (half) check and offload ghost check
             if (j < nlocal) {
-              const int ijmod = (i + j) % 2;
+              const int ijmod = (i + j) & 1;
               if (i > j) {
                 if (ijmod == 0) addme = 0;
               } else if (i < j) {
@@ -424,8 +427,6 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           }
           #endif
 
-          int pj;
-          if (THREE) pj = j;
           if (need_ic) {
             int no_special;
             ominimum_image_check(no_special, delx, dely, delz);
@@ -434,12 +435,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           }
 
           if (THREE) {
-            const int jtag = tag[pj];
+            const int jtag = ttag[u];
             int flist = 0;
             if (itag > jtag) {
-              if ((itag+jtag) % 2 == 0) flist = 1;
+	      if (((itag+jtag) & 1) == 0) flist = 1;
             } else if (itag < jtag) {
-              if ((itag+jtag) % 2 == 1) flist = 1;
+	      if (((itag+jtag) & 1) == 1) flist = 1;
             } else {
               if (tz[u] < ztmp) flist = 1;
               else if (tz[u] == ztmp && ty[u] < ytmp) flist = 1;
@@ -512,7 +513,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           cnumneigh[i] += lane;
           numneigh[i] = ns;
         } else {
-          int edge = (n % pad_width);
+          int edge = n & (pad_width - 1);
           if (edge) {
             const int pad_end = n + (pad_width - edge);
             #if defined(LMP_SIMD_COMPILER)
@@ -532,7 +533,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           if (lane == pack_width) {
             ct += max_chunk * pack_width;
             const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-            const int edge = (ct % alignb);
+            const int edge = ct & (alignb - 1);
             if (edge) ct += alignb - edge;
             neighptr = firstneigh + ct;
             max_chunk = 0;
@@ -548,7 +549,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
         } else {
           ct += n;
           const int alignb = (INTEL_DATA_ALIGN / sizeof(int));
-          const int edge = (ct % alignb);
+          const int edge = ct & (alignb - 1);
           if (edge) ct += alignb - edge;
           neighptr = firstneigh + ct;
           if (ct + obound > list_size) {
diff --git a/src/USER-INTEL/pair_airebo_intel.cpp b/src/USER-INTEL/pair_airebo_intel.cpp
new file mode 100644
index 0000000000..ad3c97c9df
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_intel.cpp
@@ -0,0 +1,4891 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(push, target(mic))
+#endif
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include "lmptype.h"
+#include "intel_preprocess.h"
+#include "intel_intrinsics_airebo.h"
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(pop)
+#endif
+
+#include 
+#include 
+#include "pair_airebo_intel.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+#include "group.h"
+#include "kspace.h"
+#include "modify.h"
+#include "suffix.h"
+
+using namespace LAMMPS_NS;
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(push, target(mic))
+#endif
+
+template
+struct LAMMPS_NS::PairAIREBOIntelParam {
+  flt_t cutlj, cutljrebosq, cut3rebo;
+  flt_t sigmin, sigcut;
+  flt_t cutljsq[2][2];
+  flt_t lj1[2][2], lj2[2][2], lj3[2][2], lj4[2][2];
+
+  flt_t smin, Nmin, Nmax, NCmin, NCmax, thmin, thmax;
+  flt_t rcmin[2][2], rcmax[2][2], rcmaxsq[2][2], rcmaxp[2][2];
+  flt_t Q[2][2], alpha[2][2], A[2][2], rho[2][2], BIJc[2][2][3],
+      Beta[2][2][3];
+  flt_t rcLJmin[2][2], rcLJmax[2][2], rcLJmaxsq[2][2], bLJmin[2][2],
+      bLJmax[2][2];
+  flt_t epsilon[2][2], sigma[2][2], epsilonT[2][2];
+
+  // spline coefficients
+
+  flt_t gCdom[5], gC1[4][6], gC2[4][6], gHdom[4], gH[3][6];
+  flt_t gDom[5+4];
+  flt_t gVal[(4+4+3)*6];
+  flt_t pCCdom[2][2], pCHdom[2][2], pCC[4][4][16], pCH[4][4][16];
+  flt_t piCCdom[3][2], piCHdom[3][2], piHHdom[3][2];
+  acc_t piCC[4][4][9][64], piCH[4][4][9][64], piHH[4][4][9][64];
+  flt_t Tijdom[3][2];
+  acc_t Tijc[4][4][9][64];
+
+  // spline knot values
+
+  flt_t PCCf[5][5], PCCdfdx[5][5], PCCdfdy[5][5], PCHf[5][5];
+  flt_t PCHdfdx[5][5], PCHdfdy[5][5];
+  flt_t piCCf[5][5][11], piCCdfdx[5][5][11];
+  flt_t piCCdfdy[5][5][11], piCCdfdz[5][5][11];
+  flt_t piCHf[5][5][11], piCHdfdx[5][5][11];
+  flt_t piCHdfdy[5][5][11], piCHdfdz[5][5][11];
+  flt_t piHHf[5][5][11], piHHdfdx[5][5][11];
+  flt_t piHHdfdy[5][5][11], piHHdfdz[5][5][11];
+  flt_t Tf[5][5][10], Tdfdx[5][5][10], Tdfdy[5][5][10], Tdfdz[5][5][10];
+};
+
+namespace {
+
+struct NeighListAIREBO {
+  int * num; /* num_all */
+  int * num_half; /* num_all */
+  int * offset; /* num_all */
+  int * entries; /* num_all * num_neighs_per_atom */
+};
+
+template
+struct AtomAIREBOT {
+  flt_t x, y, z;
+  int w;
+};
+
+template
+struct ResultForceT {
+  acc_t x, y, z, w;
+};
+
+template
+struct KernelArgsAIREBOT {
+  int num_local;
+  int num_all;
+  int num_neighs_per_atom;
+  int num_types;
+  int frebo_from_atom, frebo_to_atom;
+  int neigh_from_atom, neigh_to_atom;
+  int rebuild_flag;
+  flt_t skin;
+  struct NeighListAIREBO neigh_lmp;
+  struct NeighListAIREBO neigh_rebo;
+  PairAIREBOIntelParam params;
+  struct AtomAIREBOT * x; /* num_all */
+  int * tag; /* num_all */
+  flt_t * nC, * nH; /* num_all */
+  int * map; /* num_types+1 */
+  struct ResultForceT * result_f; /* num_all */
+  acc_t result_eng;
+};
+
+template
+void aut_lennard_jones(KernelArgsAIREBOT * ka, int morseflag);
+template
+void aut_rebo_neigh(KernelArgsAIREBOT * ka);
+template
+void aut_frebo(KernelArgsAIREBOT * ka, int torsion_flag);
+
+}
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(pop)
+#endif
+
+/* ---------------------------------------------------------------------- */
+
+PairAIREBOIntel::PairAIREBOIntel(LAMMPS *lmp) : PairAIREBO(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+  REBO_cnumneigh = NULL;
+  REBO_num_skin = NULL;
+  REBO_list_data = NULL;
+  fix = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairAIREBOIntel::~PairAIREBOIntel()
+{
+  memory->destroy(REBO_cnumneigh);
+  memory->destroy(REBO_num_skin);
+  memory->destroy(REBO_list_data);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAIREBOIntel::init_style()
+{
+  PairAIREBO::init_style();
+  neighbor->requests[neighbor->nrequest-1]->intel = 1;
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast(modify->fix[ifix]);
+
+  fix->pair_init_check();
+  #ifdef _LMP_INTEL_OFFLOAD
+  _cop = fix->coprocessor_number();
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
+    pack_force_const(fix->get_mixed_buffers());
+    fix->get_mixed_buffers()->need_tag(1);
+  } else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+    pack_force_const(fix->get_double_buffers());
+    fix->get_double_buffers()->need_tag(1);
+  } else {
+    pack_force_const(fix->get_single_buffers());
+    fix->get_single_buffers()->need_tag(1);
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (fix->offload_noghost())
+    error->all(FLERR,"The 'ghost no' option cannot be used with airebo/intel.");
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+T * calloc_it(size_t size) {
+  return static_cast(calloc(size, sizeof(T)));
+}
+
+void PairAIREBOIntel::compute(int eflag, int vflag)
+{
+  if (fix->precision()==FixIntel::PREC_MODE_MIXED)
+    compute(eflag, vflag, fix->get_mixed_buffers());
+  else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
+    compute(eflag, vflag, fix->get_double_buffers());
+  else
+    compute(eflag, vflag, fix->get_single_buffers());
+
+  fix->balance_stamp();
+  vflag_fdotr = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairAIREBOIntelParam PairAIREBOIntel::get_param()
+{
+  PairAIREBOIntelParam fc;
+
+#define A(a)                                                           \
+  for (int i = 0; i < sizeof(this->a)/sizeof(double); i++) {           \
+    reinterpret_cast(&fc.a)[i] =			       \
+      reinterpret_cast(&this->a)[i];			       \
+  }
+#define A0(a)								\
+  for (int i = 0; i < sizeof(fc.a)/sizeof(flt_t); i++) {		\
+    reinterpret_cast(&fc.a)[i] =				\
+      reinterpret_cast(this->a[0])[i];				\
+  }
+#define B(a)								\
+  for (int i = 0; i < sizeof(this->a)/sizeof(double); i++) {		\
+    reinterpret_cast(&fc.a)[i] =				\
+      reinterpret_cast(&this->a)[i];				\
+  }
+
+  A(cutlj) A(cutljrebosq) A(cut3rebo) A(sigmin);
+  A(sigcut) A0(cutljsq) A0(lj1) A0(lj2) A0(lj3);
+  A0(lj4) A(smin) A(Nmin) A(Nmax) A(NCmin) A(NCmax) A(thmin) A(thmax);
+  A(rcmin) A(rcmax) A(rcmaxsq) A(rcmaxp) A(Q) A(alpha) A(A) A(rho) A(BIJc);
+  A(Beta) A(rcLJmin) A(rcLJmax) A(rcLJmaxsq) A(bLJmin) A(bLJmax) A(epsilon);
+  A(sigma) A(epsilonT) A(gCdom) A(gC1) A(gC2) A(gHdom) A(gH) A(pCCdom);
+  A(pCHdom) A(pCC) A(pCH) A(piCCdom) A(piCHdom) A(piHHdom) B(piCC);
+  B(piCH) B(piHH) A(Tijdom) B(Tijc) A(PCCf) A(PCCdfdx) A(PCCdfdy) A(PCHf);
+  A(PCHdfdx) A(PCHdfdy) A(piCCf) A(piCCdfdx) A(piCCdfdy) A(piCCdfdz);
+  A(piCHf) A(piCHdfdx) A(piCHdfdy) A(piCHdfdz) A(piHHf) A(piHHdfdx);
+  A(piHHdfdy) A(piHHdfdz) A(Tf) A(Tdfdx) A(Tdfdy) A(Tdfdz);
+
+#undef A
+#undef A0
+#undef B
+  for (int i = 0; i < 5; i++) fc.gDom[i] = fc.gCdom[i];
+  for (int i = 0; i < 4; i++) fc.gDom[5+i] = fc.gHdom[i];
+  for (int i = 0; i < 4; i++) for (int j = 0; j < 6; j++) 
+				fc.gVal[6*i+j] = fc.gC1[i][j];
+  for (int i = 0; i < 4; i++) for (int j = 0; j < 6; j++) 
+				fc.gVal[4*6+6*i+j] = fc.gC2[i][j];
+  for (int i = 0; i < 3; i++) for (int j = 0; j < 6; j++) 
+				fc.gVal[8*6+6*i+j] = fc.gH[i][j];
+
+  return fc;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairAIREBOIntel::compute(
+    int eflag, int vflag, IntelBuffers * buffers
+) {
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = vflag_atom = 0;
+  pvector[0] = pvector[1] = pvector[2] = 0.0;
+
+  const int inum = list->inum;
+  const int nthreads = comm->nthreads;
+  const int host_start = fix->host_start_pair();
+  const int offload_end = fix->offload_end_pair();
+  const int ago = neighbor->ago;
+
+  if (ago != 0 && fix->separate_buffers() == 0) {
+    fix->start_watch(TIME_PACK);
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
+    #if defined(_OPENMP)
+    #pragma omp parallel if(packthreads > 1)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
+                                packthreads, sizeof(ATOM_T));
+        buffers->thr_pack(ifrom,ito,ago);
+    }
+    fix->stop_watch(TIME_PACK);
+  }
+
+  if (atom->nmax > maxlocal) {
+    #ifdef LMP_INTEL_OFFLOAD
+    if (maxlocal > 0 && _cop >= 0) {
+      int * const REBO_numneigh = this->REBO_numneigh;
+      int * const REBO_num_skin = this->REBO_num_skin;
+      int * const REBO_cnumneigh = this->REBO_cnumneigh;
+      int * const REBO_list_data = this->REBO_list_data;
+      double * const nC = this->nC;
+      double * const nH = this->nH;
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(REBO_numneigh: alloc_if(0) free_if(1)) \
+        nocopy(REBO_cnumneigh: alloc_if(0) free_if(1)) \
+        nocopy(REBO_num_skin: alloc_if(0) free_if(1)) \
+        nocopy(REBO_list_data: alloc_if(0) free_if(1)) \
+        nocopy(nH: alloc_if(0) free_if(1)) \
+        nocopy(nC: alloc_if(0) free_if(1))
+    }
+    #endif
+    maxlocal = atom->nmax;
+    memory->destroy(REBO_numneigh);
+    memory->destroy(REBO_cnumneigh);
+    memory->destroy(REBO_list_data);
+    memory->sfree(REBO_firstneigh);
+    memory->destroy(nC);
+    memory->destroy(nH);
+    memory->create(REBO_numneigh,maxlocal,"AIREBO:numneigh");
+    memory->create(REBO_cnumneigh,maxlocal,"AIREBO:cnumneigh");
+    memory->create(REBO_num_skin,maxlocal,"AIREBO:cnumneigh");
+    int max_nbors = buffers->get_max_nbors();
+    memory->create(REBO_list_data,maxlocal * max_nbors,"AIREBO:list_data");
+    REBO_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+                                               "AIREBO:firstneigh");
+    memory->create(nC,maxlocal,"AIREBO:nC");
+    memory->create(nH,maxlocal,"AIREBO:nH");
+    #ifdef _LMP_INTEL_OFFLOAD
+    if (_cop >= 0) {
+      int * const REBO_numneigh = this->REBO_numneigh;
+      int * const REBO_num_skin = this->REBO_num_skin;
+      int * const REBO_cnumneigh = this->REBO_cnumneigh;
+      int * const REBO_list_data = this->REBO_list_data;
+      double * const nC = this->nC;
+      double * const nH = this->nH;
+      const int mnml = max_nbors * maxlocal;
+      #pragma offload_transfer target(mic:_cop) \
+        nocopy(REBO_numneigh: length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(REBO_cnumneigh:length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(REBO_num_skin: length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(REBO_list_data:length(mnml) alloc_if(1) free_if(0)) \
+        nocopy(nH: length(maxlocal) alloc_if(1) free_if(0)) \
+        nocopy(nC: length(maxlocal) alloc_if(1) free_if(0))
+    }
+    #endif
+  }
+
+  if (evflag || vflag_fdotr) {
+    int ovflag = 0;
+    if (vflag_fdotr) ovflag = 2;
+    else if (vflag) ovflag = 1;
+    if (eflag) {
+      eval<1,1>(1, ovflag, buffers, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, host_start, inum);
+    } else {
+      eval<1,0>(1, ovflag, buffers, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, host_start, inum);
+    }
+  } else {
+    eval<0,0>(1, 0, buffers, 0, offload_end);
+    eval<0,0>(0, 0, buffers, host_start, inum);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairAIREBOIntel::eval(
+    const int offload, const int vflag,
+    IntelBuffers * buffers,
+    const int astart, const int aend
+) {
+  const int inum = aend - astart;
+  if (inum == 0) {
+    return;
+  }
+  int nlocal, nall, minlocal;
+  fix->get_buffern(offload, nlocal, nall, minlocal);
+
+  const int ago = neighbor->ago;
+  IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
+
+  ATOM_T * _noalias const x = buffers->get_x(offload);
+  const int * _noalias const numneighhalf = buffers->get_atombin();
+  const int * _noalias const numneigh = list->numneigh;
+  const int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int * _noalias const firstneigh = buffers->firstneigh(list);
+  int * const tag = atom->tag;
+
+  const int ntypes = atom->ntypes + 1;
+  const int eatom = this->eflag_atom;
+
+  int x_size, q_size, f_stride, ev_size, separate_flag;
+  IP_PRE_get_transfern(ago, 1 /*NEWTON_PAIR*/, EFLAG, vflag,
+		       buffers, offload, fix, separate_flag,
+		       x_size, q_size, ev_size, f_stride);
+
+  int tc;
+  FORCE_T * _noalias f_start;
+  acc_t * _noalias ev_global;
+  IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
+
+  const int nthreads = tc;
+  const double skin = neighbor->skin;
+  const int max_nbor = buffers->get_max_nbors();
+  const PairAIREBOIntelParam param = get_param();
+
+  // offload here
+  #ifdef _LMP_INTEL_OFFLOAD
+  int *overflow = fix->get_off_overflow_flag();
+  double *timer_compute = fix->off_watch_pair();
+
+  int * const REBO_numneigh = this->REBO_numneigh;
+  int * const REBO_num_skin = this->REBO_num_skin;
+  int * const REBO_cnumneigh = this->REBO_cnumneigh;
+  int * const REBO_list_data = this->REBO_list_data;
+  double * const nC = this->nC;
+  double * const nH = this->nH;
+  const int torflag = this->torflag;
+  const int ljflag = this->ljflag;
+  const int morseflag = this->morseflag;
+  int * const map = this->map;
+
+  if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
+
+  #pragma offload target(mic:_cop) if(offload) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneighhalf:length(0) alloc_if(0) free_if(0)) \
+    in(x:length(x_size) alloc_if(0) free_if(0)) \
+    in(overflow:length(0) alloc_if(0) free_if(0)) \
+    in(astart,nthreads,inum,nall,ntypes,vflag,eatom) \
+    in(f_stride,nlocal,minlocal,separate_flag,offload) \
+    out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
+    out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    in(param,skin,max_nbor) \
+    in(tag: length(0) alloc_if(0) free_if(0)) \
+    in(torflag, ljflag, morseflag, ago) \
+    in(nC: length(0) alloc_if(0) free_if(0)) \
+    in(nH: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_numneigh: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_cnumneigh: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_num_skin: length(0) alloc_if(0) free_if(0)) \
+    in(REBO_list_data: length(0) alloc_if(0) free_if(0)) \
+    in(map: length(0) alloc_if(0) free_if(0)) \
+    signal(f_start)
+  #endif
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    IP_PRE_repack_for_offload(1 /*NEWTON_PAIR*/, separate_flag, nlocal, nall,
+			      f_stride, x, 0/*q*/);
+
+    acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
+    if (EVFLAG) {
+      oevdwl = oecoul = (acc_t)0;
+      if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
+    }
+
+    // loop over neighbors of my atoms
+    #if defined(_OPENMP)
+    #pragma omp parallel \
+      shared(f_start,f_stride,nlocal,nall,minlocal)	\
+      reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #endif
+    {
+      int iifrom, iito, tid;
+      IP_PRE_omp_range_id(iifrom, iito, tid, inum, nthreads);
+      iifrom += astart;
+      iito += astart;
+
+      int neigh_iifrom, neigh_iito;
+      IP_PRE_omp_range(neigh_iifrom, neigh_iito, tid, nall, nthreads);
+
+      FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
+      memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+
+      KernelArgsAIREBOT args;
+      args.num_local = nlocal;
+      args.num_all = nall;
+      args.num_neighs_per_atom = max_nbor;
+      args.num_types = ntypes;
+      args.frebo_from_atom = 0;
+      args.frebo_to_atom = args.num_local;
+      args.neigh_from_atom = 0;
+      args.neigh_to_atom = args.num_all;
+      args.rebuild_flag = ago == 0;
+      args.skin = skin;
+      args.neigh_lmp.num = const_cast(numneigh);
+      args.neigh_lmp.num_half = const_cast(numneighhalf);
+      args.neigh_lmp.offset = const_cast(cnumneigh);
+      args.neigh_lmp.entries = const_cast(firstneigh);
+      args.neigh_rebo.num = REBO_numneigh;
+      args.neigh_rebo.num_half = REBO_num_skin;
+      args.neigh_rebo.offset = REBO_cnumneigh;
+      args.neigh_rebo.entries = REBO_list_data;
+      args.params = param;
+      args.tag = tag;
+      args.nC = reinterpret_cast(nC);
+      args.nH = reinterpret_cast(nH);
+      args.map = map;
+      args.result_eng = 0;
+      args.x = (AtomAIREBOT*) x;
+
+      args.result_f = (ResultForceT *) f;
+      args.neigh_from_atom = neigh_iifrom;
+      args.neigh_to_atom = neigh_iito;
+      args.frebo_from_atom = iifrom;
+      args.frebo_to_atom = iito;
+
+      aut_rebo_neigh(&args);
+      #if defined(_OPENMP)
+      #pragma omp barrier
+      #endif
+      aut_frebo(&args, torflag);
+      if (ljflag) aut_lennard_jones(&args, morseflag);
+
+      oevdwl += args.result_eng;
+
+      IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride, x,
+                              offload, vflag, ov0, ov1, ov2, ov3, ov4, ov5);
+    } // end of omp parallel region
+    IP_PRE_fdotr_reduce(1, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+    if (EVFLAG) {
+      if (EFLAG) {
+        ev_global[0] = oevdwl;
+        ev_global[1] = oecoul;
+      }
+      if (vflag) {
+        ev_global[2] = ov0;
+        ev_global[3] = ov1;
+        ev_global[4] = ov2;
+        ev_global[5] = ov3;
+        ev_global[6] = ov4;
+        ev_global[7] = ov5;
+      }
+    }
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end of offload region
+
+  if (offload)
+    fix->stop_watch(TIME_OFFLOAD_LATENCY);
+  else
+    fix->stop_watch(TIME_HOST_PAIR);
+
+  if (EVFLAG)
+    fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
+  else
+    fix->add_result_array(f_start, 0, offload);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairAIREBOIntel::pack_force_const(IntelBuffers * buffers) {
+  int tp1 = atom->ntypes + 1;
+
+  buffers->set_ntypes(tp1,1);
+  flt_t **cutneighsq = buffers->get_cutneighsq();
+  flt_t **cutneighghostsq = buffers->get_cutneighghostsq();
+
+  // Repeat cutsq calculation because done after call to init_style
+  double cut, cutneigh;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i, j);
+        cutneigh = cut + neighbor->skin;
+        cutsq[i][j] = cutsq[j][i] = cut*cut;
+        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+        cut = cutghost[i][j] + neighbor->skin;
+        cutneighghostsq[i][j] = cutneighghostsq[j][i] = cut*cut;
+      }
+    }
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop < 0) return;
+  flt_t * ocutneighsq = cutneighsq[0];
+  size_t VL = 512 / 8 / sizeof(flt_t);
+  int ntypes = tp1;
+  int tp1sq = tp1 * tp1;
+  // TODO the lifecycle of "map" is currently not 100% correct
+  // it might not be freed if this method is called more than once
+  int * map = this->map;
+  #pragma offload_transfer target(mic:_cop) \
+    in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0)) \
+    in(map: length(tp1) alloc_if(1) free_if(0))
+  #endif
+
+}
+
+/* ----------------------------------------------------------------------
+    Implementation
+   ---------------------------------------------------------------------- */
+
+namespace {
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(push, target(mic))
+#endif
+
+namespace overloaded {
+  double sqrt(double a) { return ::sqrt(a); }
+  float sqrt(float a) { return ::sqrtf(a); }
+  double sin(double a) { return ::sin(a); }
+  float sin(float a) { return ::sinf(a); }
+  double cos(double a) { return ::cos(a); }
+  float cos(float a) { return ::cosf(a); }
+  double exp(double a) { return ::exp(a); }
+  float exp(float a) { return ::expf(a); }
+  double pow(double a, double b) { return ::pow(a, b); }
+  float pow(float a, float b) { return ::powf(a, b); }
+}
+
+/* ----------------------------------------------------------------------
+    Scalar AIREBO implementation, standalone, with massive code reuse
+    compared to original code.
+   ---------------------------------------------------------------------- */
+
+#define M_PI           3.14159265358979323846  /* pi */
+
+#define CARBON 0
+#define HYDROGEN 1
+#define TOL 1.0e-9
+
+template
+inline T fmin_nonan(T a, T b) {
+  return a < b ? a : b;
+}
+template
+inline T fmax_nonan(T a, T b) {
+  return a > b ? a : b;
+}
+
+template
+inline flt_t Sp(flt_t r, flt_t lo, flt_t hi, flt_t * del) {
+  flt_t t = (r - lo) / (hi - lo);
+  if (t <= 0) {
+    if (del) *del = 0;
+    return 1;
+  } else if (t >= 1) {
+    if (del) *del = 0;
+    return 0;
+  } else {
+    t *= static_cast(M_PI);
+    if (del) *del = static_cast(-0.5 * M_PI)
+                  * overloaded::sin(t) / (hi - lo);
+    return static_cast(0.5) * (1 + overloaded::cos(t));
+  }
+}
+
+template
+inline flt_t Sp2(flt_t r, flt_t lo, flt_t hi, flt_t * del) {
+  flt_t t = (r - lo) / (hi - lo);
+  if (t <= 0) {
+    if (del) *del = 0;
+    return 1;
+  } else if (t >= 1) {
+    if (del) *del = 0;
+    return 0;
+  } else {
+    if (del) *del = 6 * (t * t - t) / (hi - lo);
+    return 1 - t * t * (3 - 2 * t);
+  }
+}
+
+template
+inline flt_t eval_poly_lin(int n, flt_t * coeffs, flt_t x, flt_t * deriv) {
+  flt_t result = coeffs[n - 1];
+  *deriv = coeffs[n - 1] * (n - 1);
+  for (int i = n - 2; i > 0; i--) {
+    result = coeffs[i] + x * result;
+    *deriv = coeffs[i] * i + x * (*deriv);
+  }
+  result = coeffs[0] + x * result;
+  return result;
+}
+
+template
+inline flt_t gSpline(KernelArgsAIREBOT * ka, int itype, flt_t cos, flt_t N, flt_t * dgdc, flt_t * dgdN) {
+  flt_t NCmin = ka->params.NCmin;
+  flt_t NCmax = ka->params.NCmax;
+  int index = 0;
+  flt_t * gDom = NULL;
+  int nDom = 0;
+  int offs = 0;
+  if (itype == 0) {
+    nDom = 4;
+    gDom = &ka->params.gCdom[0];
+    if (N > NCmin) offs = 4 * 6;
+  } else {
+    nDom = 3;
+    gDom = &ka->params.gHdom[0];
+    offs = 8 * 6;
+  }
+  cos = fmax_nonan(gDom[0], fmin_nonan(gDom[nDom], cos));
+  int i;
+  for (i = 0; i < nDom; i++) {
+    if (cos >= gDom[i] && cos <= gDom[i + 1]) {
+      index = i;
+    }
+  }
+  flt_t g = eval_poly_lin(6, &ka->params.gVal[offs+index*6], cos, dgdc);
+  *dgdN = 0;
+  if (itype == 0 && N > NCmin && N < NCmax) {
+    flt_t dg1;
+    flt_t g1 = eval_poly_lin(6, &ka->params.gVal[index*6], cos, &dg1);
+    flt_t dS;
+    flt_t cut = Sp(N, NCmin, NCmax, &dS);
+    *dgdN = dS * (g1 - g);
+    g = g + cut * (g1 - g);
+    *dgdc = *dgdc + cut * (dg1 - *dgdc);
+  }
+  return g;
+}
+
+template
+inline flt_t eval_poly_bi(int n, flt_t * coeffs, flt_t x, flt_t y, 
+			  flt_t * deriv) {
+  flt_t dy;
+  flt_t vy = eval_poly_lin(n, &coeffs[n * (n - 1)], y, &dy);
+  flt_t result = vy;
+  deriv[0] = vy * (n - 1);
+  deriv[1] = dy;
+  for (int i = n - 2; i > 0; i--) {
+    vy = eval_poly_lin(n, &coeffs[n * i], y, &dy);
+    result = vy + x * result;
+    deriv[0] = vy * i + x * deriv[0];
+    deriv[1] = dy + x * deriv[1];
+  }
+  result = eval_poly_lin(n, &coeffs[0], y, &dy) + x * result;
+  deriv[1] = dy + x * deriv[1];
+  return result;
+}
+
+template
+inline flt_t eval_poly_tri(int n, flt_t * coeffs, flt_t x, flt_t y, flt_t z, 
+			   flt_t * deriv) {
+  flt_t dyz[2];
+  flt_t vyz = eval_poly_bi(n, &coeffs[n * n * (n - 1)], y, z, &dyz[0]);
+  flt_t result = vyz;
+  deriv[0] = vyz * (n - 1);
+  deriv[1] = dyz[0];
+  deriv[2] = dyz[1];
+  for (int i = n - 2; i > 0; i--) {
+    vyz = eval_poly_bi(n, &coeffs[n * n * i], y, z, &dyz[0]);
+    result = vyz + x * result;
+    deriv[0] = vyz * i + x * deriv[0];
+    deriv[1] = dyz[0] + x * deriv[1];
+    deriv[2] = dyz[1] + x * deriv[2];
+  }
+  result = eval_poly_bi(n, &coeffs[0], y, z, &dyz[0]) + x * result;
+  deriv[1] = dyz[0] + x * deriv[1];
+  deriv[2] = dyz[1] + x * deriv[2];
+  return result;
+}
+
+template
+inline flt_t PijSpline(KernelArgsAIREBOT * ka, int itype, 
+		       int jtype, flt_t NC, flt_t NH, flt_t * dN) {
+  dN[0] = 0.0;
+  dN[1] = 0.0;
+  if (itype == HYDROGEN) return 0;
+  flt_t *pCJdom = jtype == CARBON ? &ka->params.pCCdom[0][0] : 
+    &ka->params.pCHdom[0][0];
+  NC = fmax_nonan(pCJdom[0], fmin_nonan(pCJdom[1], NC));
+  NH = fmax_nonan(pCJdom[2], fmin_nonan(pCJdom[3], NH));
+  int nC = floor(NC);
+  int nH = floor(NH);
+  #define PijSelect(a, b) (jtype == CARBON ? ka->params.a : ka->params.b)
+  if (fabs(NC - nC) < TOL && fabs(NH - nH) < TOL) {
+    dN[0] = PijSelect(PCCdfdx, PCHdfdx)[nC][nH];
+    dN[1] = PijSelect(PCCdfdy, PCHdfdy)[nC][nH];
+    return PijSelect(PCCf, PCHf)[nC][nH];
+  }
+  if (NC == pCJdom[1]) nC -= 1;
+  if (NH == pCJdom[3]) nH -= 1;
+  return eval_poly_bi(4, &PijSelect(pCC, pCH)[nC][nH][0], NC, NH, dN);
+  #undef PijSelect
+}
+
+template
+inline flt_t TijSpline(KernelArgsAIREBOT * ka, flt_t Nij, 
+    flt_t Nji, flt_t Nijconj, acc_t * dN3) {
+  flt_t * Tijdom = &ka->params.Tijdom[0][0];
+  Nij = fmax_nonan(Tijdom[0], fmin_nonan(Tijdom[1], Nij));
+  Nji = fmax_nonan(Tijdom[2], fmin_nonan(Tijdom[3], Nji));
+  Nijconj = fmax_nonan(Tijdom[4], fmin_nonan(Tijdom[5], Nijconj));
+  int nij = floor(Nij);
+  int nji = floor(Nji);
+  int nijconj = floor(Nijconj);
+  if (fabs(Nij - nij) < TOL && fabs(Nji - nji) < 
+			  TOL && fabs(Nijconj - nijconj) < TOL) {
+    dN3[0] = ka->params.Tdfdx[nij][nji][nijconj];
+    dN3[1] = ka->params.Tdfdy[nij][nji][nijconj];
+    dN3[2] = ka->params.Tdfdz[nij][nji][nijconj];
+    return ka->params.Tf[nij][nji][nijconj];
+  }
+  if (Nij == Tijdom[1]) nij -= 1;
+  if (Nji == Tijdom[3]) nji -= 1;
+  if (Nijconj == Tijdom[5]) nijconj -= 1;
+  return eval_poly_tri(4, &ka->params.Tijc[nij][nji][nijconj][0], Nij, 
+    Nji, Nijconj, dN3);
+}
+
+template
+inline flt_t piRCSpline(KernelArgsAIREBOT * ka, int itype, 
+    int jtype, flt_t Nij, flt_t Nji, flt_t Nijconj, acc_t * dN3) {
+  const int HH = 2;
+  const int CH = 1;
+  /* const int CC = 0; */
+  int select = itype + jtype;
+  #define piRCSelect(a, b, c) (select == HH ? ka->params.a : select == CH ? \
+			       ka->params.b : ka->params.c)
+  flt_t * piIJdom = &piRCSelect(piHHdom, piCHdom, piCCdom)[0][0];
+  if (select == HH) {
+    if (Nij < piIJdom[0] || Nij > piIJdom[1] || Nji < piIJdom[2] || 
+	Nji > piIJdom[3] || Nijconj < piIJdom[4] || Nijconj > piIJdom[5]) {
+      Nij = 0;
+      Nji = 0;
+      Nijconj = 0;
+    }
+  }
+  Nij = fmax_nonan(piIJdom[0], fmin_nonan(piIJdom[1], Nij));
+  Nji = fmax_nonan(piIJdom[2], fmin_nonan(piIJdom[3], Nji));
+  Nijconj = fmax_nonan(piIJdom[4], fmin_nonan(piIJdom[5], Nijconj));
+  int nij = floor(Nij);
+  int nji = floor(Nji);
+  int nijconj = floor(Nijconj);
+  if (fabs(Nij - nij) < TOL && fabs(Nji - nji) < 
+			  TOL && fabs(Nijconj - nijconj) < TOL) {
+    dN3[0] = piRCSelect(piHHdfdx, piCHdfdx, piCCdfdx)[nij][nji][nijconj];
+    dN3[1] = piRCSelect(piHHdfdy, piCHdfdy, piCCdfdy)[nij][nji][nijconj];
+    dN3[2] = piRCSelect(piHHdfdz, piCHdfdz, piCCdfdz)[nij][nji][nijconj];
+    return piRCSelect(piHHf, piCHf, piCCf)[nij][nji][nijconj];
+  }
+  if (Nij == piIJdom[1]) nij -= 1;
+  if (Nji == piIJdom[3]) nji -= 1;
+  if (Nijconj == piIJdom[5]) nijconj -= 1;
+  return eval_poly_tri(4, 
+    &piRCSelect(piHH, piCH, piCC)[nij][nji][nijconj][0], Nij, Nji, Nijconj, 
+    dN3);
+  #undef piRCSelect
+}
+
+/*
+ * Implements the p_ij term in airebo, which occurs on 4 different occasions
+ * in the original lammps code.
+ */
+template
+inline flt_t frebo_pij(KernelArgsAIREBOT * ka, int i, int j, 
+    flt_t rijx, flt_t rijy, flt_t rijz, flt_t rijmag, flt_t wij, flt_t VA, 
+    flt_t * sum_N, acc_t fij[3]) {
+  ResultForceT * result_f = ka->result_f;
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  flt_t * nC = ka->nC;
+  flt_t * nH = ka->nH;
+  flt_t x_i = x[i].x;
+  flt_t y_i = x[i].y;
+  flt_t z_i = x[i].z;
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+  flt_t invrijm = 1 / rijmag;
+  flt_t invrijm2 = invrijm * invrijm;
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t Nmin = ka->params.Nmin;
+  flt_t Nmax = ka->params.Nmax;
+  flt_t Nij = nC[i] + nH[i] - wij;
+  flt_t NijC = nC[i] - wij * (1 - jtype);
+  flt_t NijH = nH[i] - wij * jtype;
+  flt_t sum_pij = 0;
+  flt_t sum_dpij_dN = 0;
+  flt_t dN2[2] = {0};
+  flt_t pij = 0;
+  *sum_N = 0;
+  int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int pass;
+  for (pass = 0; pass < 2; pass++) {
+    int kk;
+    int knum = ka->neigh_rebo.num[i];
+    for (kk = 0; kk < knum; kk++) {
+      int k = neighs[kk];
+      if (k == j) continue;
+      flt_t rikx = x_i - x[k].x;
+      flt_t riky = y_i - x[k].y;
+      flt_t rikz = z_i - x[k].z;
+      int ktype = map[x[k].w];
+      flt_t rikmag = overloaded::sqrt(rikx * rikx + riky * riky + rikz * rikz);
+      flt_t rho_k = ka->params.rho[ktype][1];
+      flt_t rho_j = ka->params.rho[jtype][1];
+      flt_t lamdajik = 4 * itype * ((rho_k - rikmag) - (rho_j - rijmag));
+      flt_t ex_lam = exp(lamdajik);
+      flt_t rcminik = ka->params.rcmin[itype][ktype];
+      flt_t rcmaxik = ka->params.rcmax[itype][ktype];
+      flt_t dwik;
+      flt_t wik = Sp(rikmag, rcminik, rcmaxik, &dwik);
+      flt_t Nki = nC[k] + nH[k] - wik;
+      flt_t cosjik = (rijx * rikx + rijy * riky + rijz * rikz) / 
+	(rijmag * rikmag);
+      cosjik = fmin_nonan(1, fmax_nonan(-1, cosjik));
+      flt_t dgdc, dgdN;
+      flt_t g = gSpline(ka, itype, cosjik, Nij, &dgdc, &dgdN);
+      if (pass == 0) {
+        sum_pij += wik * g * ex_lam;
+        sum_dpij_dN += wik * dgdN * ex_lam;
+        flt_t cutN = Sp(Nki, Nmin, Nmax, NULL);
+        *sum_N += (1 - ktype) * wik * cutN;
+      } else {
+        flt_t tmp = -0.5 * pij * pij * pij;
+        flt_t invrikm = 1 / rikmag;
+        flt_t rjkx = rikx - rijx;
+        flt_t rjky = riky - rijy;
+        flt_t rjkz = rikz - rijz;
+        flt_t rjkmag = sqrt(rjkx * rjkx + rjky * rjky + rjkz * rjkz);
+        flt_t rijrik = 2 * rijmag * rikmag;
+        flt_t rr = rijmag * rijmag - rikmag * rikmag;
+        flt_t dctdjk = -2 / rijrik;
+        flt_t dctdik = (-rr + rjkmag * rjkmag) / (rijrik * rikmag * rikmag);
+        flt_t dctdij = (rr + rjkmag * rjkmag) / (rijrik * rijmag * rijmag);
+
+        acc_t fi[3], fj[3], fk[3];
+        flt_t pref = 0.5 * VA * tmp;
+        flt_t tmp20 = pref * wik * dgdc * ex_lam;
+        fj[0] = fj[1] = fj[2] = 0;
+        fi[0] = -tmp20 * dctdik * rikx;
+        fi[1] = -tmp20 * dctdik * riky;
+        fi[2] = -tmp20 * dctdik * rikz;
+        fk[0] =  tmp20 * dctdik * rikx;
+        fk[1] =  tmp20 * dctdik * riky;
+        fk[2] =  tmp20 * dctdik * rikz;
+
+        fij[0] += -tmp20 * dctdij * rijx;
+        fij[1] += -tmp20 * dctdij * rijy;
+        fij[2] += -tmp20 * dctdij * rijz;
+
+        fi[0] += -tmp20 * dctdjk * rjkx;
+        fi[1] += -tmp20 * dctdjk * rjky;
+        fi[2] += -tmp20 * dctdjk * rjkz;
+        fk[0] +=  tmp20 * dctdjk * rjkx;
+        fk[1] +=  tmp20 * dctdjk * rjky;
+        fk[2] +=  tmp20 * dctdjk * rjkz;
+        fij[0] -= -tmp20 * dctdjk * rjkx;
+        fij[1] -= -tmp20 * dctdjk * rjky;
+        fij[2] -= -tmp20 * dctdjk * rjkz;
+
+        flt_t tmp21 = pref * (wik * g * ex_lam * 4 * itype);
+        fij[0] -= 1 * tmp21 * rijx * invrijm;
+        fij[1] -= 1 * tmp21 * rijy * invrijm;
+        fij[2] -= 1 * tmp21 * rijz * invrijm;
+        fi[0] -= tmp21 * (-rikx * invrikm);
+        fi[1] -= tmp21 * (-riky * invrikm);
+        fi[2] -= tmp21 * (-rikz * invrikm);
+        fk[0] -= tmp21 * (rikx * invrikm);
+        fk[1] -= tmp21 * (riky * invrikm);
+        fk[2] -= tmp21 * (rikz * invrikm);
+
+        // coordination forces
+
+        // dwik forces
+        flt_t tmp22 = pref * dwik * g * ex_lam * invrikm;
+        fi[0] -= tmp22 * rikx;
+        fi[1] -= tmp22 * riky;
+        fi[2] -= tmp22 * rikz;
+        fk[0] += tmp22 * rikx;
+        fk[1] += tmp22 * riky;
+        fk[2] += tmp22 * rikz;
+
+        // PIJ forces
+        flt_t tmp23 = pref * dN2[ktype] * dwik * invrikm;
+        fi[0] -= tmp23 * rikx;
+        fi[1] -= tmp23 * riky;
+        fi[2] -= tmp23 * rikz;
+        fk[0] += tmp23 * rikx;
+        fk[1] += tmp23 * riky;
+        fk[2] += tmp23 * rikz;
+
+        // dgdN forces
+        flt_t tmp24 = pref * sum_dpij_dN * dwik * invrikm;
+        fi[0] -= tmp24 * rikx;
+        fi[1] -= tmp24 * riky;
+        fi[2] -= tmp24 * rikz;
+        fk[0] += tmp24 * rikx;
+        fk[1] += tmp24 * riky;
+        fk[2] += tmp24 * rikz;
+
+        result_f[i].x += fi[0];
+        result_f[i].y += fi[1];
+        result_f[i].z += fi[2];
+        result_f[j].x += fj[0];
+        result_f[j].y += fj[1];
+        result_f[j].z += fj[2];
+        result_f[k].x += fk[0];
+        result_f[k].y += fk[1];
+        result_f[k].z += fk[2];
+      }
+    }
+    if (pass == 0) {
+      flt_t PijS = PijSpline(ka, itype, jtype, NijC, NijH, dN2);
+      pij = 1 / overloaded::sqrt(1 + sum_pij + PijS);
+    }
+  }
+  return pij;
+}
+
+template
+inline flt_t frebo_pi_rc(KernelArgsAIREBOT * ka, int itype, 
+    int jtype, flt_t Nij, flt_t Nji, flt_t Nijconj, flt_t * dN3) {
+  acc_t dN3tmp[3] = {0};
+  flt_t ret = piRCSpline(ka, itype, jtype, Nij, Nji, Nijconj, dN3tmp);
+  dN3[0] = dN3tmp[0];
+  dN3[1] = dN3tmp[1];
+  dN3[2] = dN3tmp[2];
+  return ret;
+}
+
+template
+inline flt_t frebo_Tij(KernelArgsAIREBOT * ka, int itype, 
+    int jtype, flt_t Nij, flt_t Nji, flt_t Nijconj, flt_t * dN3) {
+  dN3[0] = 0;
+  dN3[1] = 0;
+  dN3[2] = 0;
+  if (itype == HYDROGEN || jtype == HYDROGEN) return 0;
+  acc_t dN3tmp[3] = {0};
+  flt_t ret = TijSpline(ka, Nij, Nji, Nijconj, dN3tmp);
+  dN3[0] = dN3tmp[0];
+  dN3[1] = dN3tmp[1];
+  dN3[2] = dN3tmp[2];
+  return ret;
+}
+
+/*
+ * Implements a scalar version of the sum cos^1(omega) term used in pi^dh_ij.
+ * Occurs in both bondorder and bondorderLJ.
+ */
+template
+inline flt_t frebo_sum_omega(KernelArgsAIREBOT * ka, int i, int j,
+ flt_t r23x, flt_t r23y, flt_t r23z, flt_t r23mag, flt_t VA, acc_t fij[3]) {
+  ResultForceT * result_f = ka->result_f;
+  acc_t sum_omega = 0;
+  int a2 = i;
+  int a3 = j;
+  flt_t r32x = - r23x;
+  flt_t r32y = - r23y;
+  flt_t r32z = - r23z;
+  int * map = ka->map;
+  AtomAIREBOT * x = ka->x;
+  flt_t thmin = ka->params.thmin;
+  flt_t thmax = ka->params.thmax;
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+  int * neighs_i = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int * neighs_j = ka->neigh_rebo.entries + ka->neigh_rebo.offset[j];
+  int num_i = ka->neigh_rebo.num[i];
+  int num_j = ka->neigh_rebo.num[j];
+  int kk;
+  for (kk = 0; kk < num_i; kk++) {
+    int k = neighs_i[kk];
+    if (k == j) continue;
+    int a1 = k;
+    int ktype = map[x[k].w];
+    flt_t r21x = x[a2].x - x[a1].x;
+    flt_t r21y = x[a2].y - x[a1].y;
+    flt_t r21z = x[a2].z - x[a1].z;
+    flt_t r21mag = overloaded::sqrt(r21x * r21x + r21y * r21y + r21z * r21z);
+    flt_t cos321 = (r23x * r21x + r23y * r21y + r23z * r21z) / 
+      (r23mag * r21mag);
+    cos321 = fmin_nonan(1, fmax_nonan(-1, cos321));
+    flt_t sin321 = overloaded::sqrt(1 - cos321 * cos321);
+    if (sin321 == 0) continue;
+    flt_t sink2i = 1 / (sin321 * sin321);
+    flt_t rik2i = 1 / (r21mag * r21mag);
+    flt_t rr = r23mag * r23mag - r21mag * r21mag;
+    flt_t r31x = r21x - r23x;
+    flt_t r31y = r21y - r23y;
+    flt_t r31z = r21z - r23z;
+    flt_t r31mag2 = r31x * r31x + r31y * r31y + r31z * r31z;
+    flt_t rijrik = 2 * r23mag * r21mag;
+    flt_t r21mag2 = r21mag * r21mag;
+    flt_t dctik = (-rr + r31mag2) / (rijrik * r21mag2);
+    flt_t dctij = (rr + r31mag2) / (rijrik * r23mag * r23mag);
+    flt_t dctjk = -2 / rijrik;
+    flt_t rcmin21  = ka->params.rcmin [itype][ktype];
+    flt_t rcmaxp21 = ka->params.rcmaxp[itype][ktype];
+    flt_t dw21;
+    flt_t w21 = Sp(r21mag, rcmin21, rcmaxp21, &dw21);
+    // why does this additional cutoff in the cosine exist?
+    // the original code by stuart answers this:
+    // it avoid issues when bonds in the dihedral are linear
+    // by switching the dihedral off beforehand.
+    // This is the reason for both the sin == 0 checks and the
+    // tspjik = Sp2(..) calls.
+    // Unfortunately, this is not exactly stated in the original paper.
+    // It might be similar in purpose to the H(sin - s^min) term that
+    // appears in that paper, but can not be found in original REBO papers.
+    flt_t dtsjik;
+    flt_t tspjik = Sp2(cos321, thmin, thmax, &dtsjik);
+    dtsjik = - dtsjik;
+    int ll;
+    for (ll = 0; ll < num_j; ll++) {
+      int l = neighs_j[ll];
+      if (l == i || l == k) continue;
+      int ltype = map[x[l].w];
+      int a4 = l;
+      flt_t r34x = x[a3].x - x[a4].x;
+      flt_t r34y = x[a3].y - x[a4].y;
+      flt_t r34z = x[a3].z - x[a4].z;
+      flt_t r34mag = overloaded::sqrt(r34x * r34x + r34y * r34y + r34z * r34z);
+      flt_t cos234 = (r32x * r34x + r32y * r34y + r32z * r34z) / 
+	(r23mag * r34mag);
+      cos234 = fmin_nonan(1, fmax_nonan(-1, cos234));
+      flt_t sin234 = overloaded::sqrt(1 - cos234 * cos234);
+      if (sin234 == 0) continue;
+      flt_t sinl2i = 1 / (sin234 * sin234);
+      flt_t rjl2i = 1 / (r34mag * r34mag);
+
+      flt_t rcminjl = ka->params.rcmin[jtype][ltype];
+      flt_t rcmaxpjl = ka->params.rcmaxp[jtype][ltype];
+      flt_t dw34;
+      flt_t w34 = Sp(r34mag, rcminjl, rcmaxpjl, &dw34);
+      flt_t rr = (r23mag * r23mag) - (r34mag * r34mag);
+      flt_t r24x = r23x + r34x;
+      flt_t r24y = r23y + r34y;
+      flt_t r24z = r23z + r34z;
+      flt_t r242 =
+          (r24x * r24x) + (r24y * r24y) + (r24z * r24z);
+      flt_t rijrjl = 2 * r23mag * r34mag;
+      flt_t rjl2 = r34mag * r34mag;
+      flt_t dctjl = (-rr + r242) / (rijrjl * rjl2);
+      flt_t dctji = (rr + r242) / (rijrjl * r23mag * r23mag);
+      flt_t dctil = -2 / rijrjl;
+      flt_t dtsijl;
+      flt_t tspijl = Sp2(cos234, thmin, thmax, &dtsijl);
+      dtsijl = -dtsijl; // need minus sign
+      flt_t prefactor = VA;
+
+      flt_t cross321x = (r32y * r21z) - (r32z * r21y);
+      flt_t cross321y = (r32z * r21x) - (r32x * r21z);
+      flt_t cross321z = (r32x * r21y) - (r32y * r21x);
+      flt_t cross234x = (r23y * r34z) - (r23z * r34y);
+      flt_t cross234y = (r23z * r34x) - (r23x * r34z);
+      flt_t cross234z = (r23x * r34y) - (r23y * r34x);
+
+      flt_t cwnum = (cross321x * cross234x) +
+              (cross321y * cross234y) +
+              (cross321z * cross234z);
+      flt_t cwnom = r21mag * r34mag * r23mag * r23mag * sin321 * sin234;
+      flt_t om1234 = cwnum / cwnom;
+      flt_t cw = om1234;
+      sum_omega += ((1 - (om1234 * om1234)) * w21 * w34) *
+              (1 - tspjik) * (1 - tspijl);
+      if (VA == static_cast(0.0)) continue;
+
+      flt_t dt1dik = (rik2i) - (dctik * sink2i * cos321);
+      flt_t dt1djk = (-dctjk * sink2i * cos321);
+      flt_t dt1djl = (rjl2i) - (dctjl * sinl2i * cos234);
+      flt_t dt1dil = (-dctil * sinl2i * cos234);
+      flt_t dt1dij = (2 / (r23mag * r23mag)) -
+               (dctij * sink2i * cos321) -
+               (dctji * sinl2i * cos234);
+
+      flt_t dt2dikx = (-r23z * cross234y) + (r23y * cross234z);
+      flt_t dt2diky = (-r23x * cross234z) + (r23z * cross234x);
+      flt_t dt2dikz = (-r23y * cross234x) + (r23x * cross234y);
+
+      flt_t dt2djlx = (-r23y * cross321z) + (r23z * cross321y);
+      flt_t dt2djly = (-r23z * cross321x) + (r23x * cross321z);
+      flt_t dt2djlz = (-r23x * cross321y) + (r23y * cross321x);
+
+      flt_t dt2dijx = (r21z * cross234y) - (r34z * cross321y) -
+      flt_t      (r21y * cross234z) + (r34y * cross321z);
+      flt_t dt2dijy = (r21x * cross234z) - (r34x * cross321z) -
+      flt_t      (r21z * cross234x) + (r34z * cross321x);
+      flt_t dt2dijz = (r21y * cross234x) - (r34y * cross321x) -
+      flt_t      (r21x * cross234y) + (r34x * cross321y);
+
+      flt_t aa = (prefactor * 2 * cw / cwnom) * w21 * w34 *
+           (1 - tspjik) * (1 - tspijl);
+      flt_t aaa1 = -prefactor * (1 - (om1234 * om1234)) *
+             (1 - tspjik) * (1 - tspijl);
+      flt_t aaa2 = -prefactor * (1 - (om1234 * om1234)) * w21 * w34;
+      flt_t at2 = aa * cwnum;
+
+      flt_t fcijpc = (-dt1dij * at2) +
+              (aaa2 * dtsjik * dctij * (1 - tspijl)) +
+              (aaa2 * dtsijl * dctji * (1 - tspjik));
+      flt_t fcikpc = (-dt1dik * at2) +
+              (aaa2 * dtsjik * dctik * (1 - tspijl));
+      flt_t fcjlpc = (-dt1djl * at2) +
+              (aaa2 * dtsijl * dctjl * (1 - tspjik));
+      flt_t fcjkpc = (-dt1djk * at2) +
+              (aaa2 * dtsjik * dctjk * (1 - tspijl));
+      flt_t fcilpc = (-dt1dil * at2) +
+              (aaa2 * dtsijl * dctil * (1 - tspjik));
+
+      flt_t F23x = (fcijpc * r23x) + (aa * dt2dijx);
+      flt_t F23y = (fcijpc * r23y) + (aa * dt2dijy);
+      flt_t F23z = (fcijpc * r23z) + (aa * dt2dijz);
+
+      flt_t F12x = (fcikpc * r21x) + (aa * dt2dikx);
+      flt_t F12y = (fcikpc * r21y) + (aa * dt2diky);
+      flt_t F12z = (fcikpc * r21z) + (aa * dt2dikz);
+
+      flt_t F34x = (fcjlpc * r34x) + (aa * dt2djlx);
+      flt_t F34y = (fcjlpc * r34y) + (aa * dt2djly);
+      flt_t F34z = (fcjlpc * r34z) + (aa * dt2djlz);
+
+      flt_t F31x = (fcjkpc * r31x);
+      flt_t F31y = (fcjkpc * r31y);
+      flt_t F31z = (fcjkpc * r31z);
+
+      flt_t F24x = (fcilpc * r24x);
+      flt_t F24y = (fcilpc * r24y);
+      flt_t F24z = (fcilpc * r24z);
+
+      flt_t f1x = -F12x - F31x;
+      flt_t f1y = -F12y - F31y;
+      flt_t f1z = -F12z - F31z;
+      flt_t f2x = F12x + F31x;
+      flt_t f2y = F12y + F31y;
+      flt_t f2z = F12z + F31z;
+      flt_t f3x = F34x + F24x;
+      flt_t f3y = F34y + F24y;
+      flt_t f3z = F34z + F24z;
+      flt_t f4x = -F34x - F24x;
+      flt_t f4y = -F34y - F24y;
+      flt_t f4z = -F34z - F24z;
+
+      fij[0] += F23x + F24x - F31x;
+      fij[1] += F23y + F24y - F31y;
+      fij[2] += F23z + F24z - F31z;
+
+      // coordination forces
+
+      flt_t tmp20 = VA * ((1 - (om1234 * om1234))) *
+             (1 - tspjik) * (1 - tspijl) * dw21 * w34 / r21mag;
+      f2x -= tmp20 * r21x;
+      f2y -= tmp20 * r21y;
+      f2z -= tmp20 * r21z;
+      f1x += tmp20 * r21x;
+      f1y += tmp20 * r21y;
+      f1z += tmp20 * r21z;
+
+      flt_t tmp21 = VA * ((1 - (om1234 * om1234))) *
+             (1 - tspjik) * (1 - tspijl) * w21 * dw34 / r34mag;
+      f3x -= tmp21 * r34x;
+      f3y -= tmp21 * r34y;
+      f3z -= tmp21 * r34z;
+      f4x += tmp21 * r34x;
+      f4y += tmp21 * r34y;
+      f4z += tmp21 * r34z;
+
+      result_f[a1].x += f1x;
+      result_f[a1].y += f1y;
+      result_f[a1].z += f1z;
+      result_f[a2].x += f2x;
+      result_f[a2].y += f2y;
+      result_f[a2].z += f2z;
+      result_f[a3].x += f3x;
+      result_f[a3].y += f3y;
+      result_f[a3].z += f3z;
+      result_f[a4].x += f4x;
+      result_f[a4].y += f4y;
+      result_f[a4].z += f4z;
+    }
+  }
+  return sum_omega;
+}
+
+/*
+ * Implements a scalar implementation the force update due to splines.
+ * It is used for both pi^rc_ij and T_ij.
+ * Occurs four times in each bondorder and bondorderLJ.
+ */
+template
+inline void frebo_N_spline_force(KernelArgsAIREBOT * ka, int i, 
+    int j, flt_t VA, flt_t dN, flt_t dNconj, flt_t Nconj) {
+  int * map = ka->map;
+  AtomAIREBOT * x = ka->x;
+  ResultForceT * result_f = ka->result_f;
+  flt_t * nC = ka->nC;
+  flt_t * nH = ka->nH;
+  flt_t Nmin = ka->params.Nmin;
+  flt_t Nmax = ka->params.Nmax;
+  int itype = map[x[i].w];
+  int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int knum = ka->neigh_rebo.num[i];
+  int kk;
+  for (kk = 0; kk < knum; kk++) {
+    int k = neighs[kk];
+    if (k == j) continue;
+    flt_t rikx = x[i].x - x[k].x;
+    flt_t riky = x[i].y - x[k].y;
+    flt_t rikz = x[i].z - x[k].z;
+    flt_t rikmag = overloaded::sqrt(rikx * rikx + riky * riky + rikz * rikz);
+    int ktype = map[x[k].w];
+    flt_t rcminik = ka->params.rcmin[itype][ktype];
+    flt_t rcmaxik = ka->params.rcmax[itype][ktype];
+    flt_t dwik;
+    flt_t wik = Sp(rikmag, rcminik, rcmaxik, &dwik);
+    flt_t Nki = nC[k] + nH[k] - wik;
+    flt_t dNki;
+    flt_t SpN = Sp(Nki, Nmin, Nmax, &dNki);
+    flt_t fdN = VA * dN * dwik / rikmag;
+    flt_t fdNconj = VA * dNconj * 2 * Nconj * dwik * SpN / rikmag;
+    flt_t ffactor = fdN;
+    if (ktype == 0) ffactor += fdNconj;
+    flt_t fkx = ffactor * rikx;
+    flt_t fky = ffactor * riky;
+    flt_t fkz = ffactor * rikz;
+    result_f[i].x -= fkx;
+    result_f[i].y -= fky;
+    result_f[i].z -= fkz;
+    result_f[k].x += fkx;
+    result_f[k].y += fky;
+    result_f[k].z += fkz;
+    if (ktype != 0 || fabs(dNki) <= TOL) continue;
+    int * neighs_k = ka->neigh_rebo.entries + ka->neigh_rebo.offset[k];
+    int nnum = ka->neigh_rebo.num[k];
+    int nn;
+    for (nn = 0; nn < nnum; nn++) {
+      int n = neighs_k[nn];
+      if (n == i) continue;
+      flt_t rknx = x[k].x - x[n].x;
+      flt_t rkny = x[k].y - x[n].y;
+      flt_t rknz = x[k].z - x[n].z;
+      flt_t rknmag = overloaded::sqrt(rknx * rknx + rkny * rkny + rknz * rknz);
+      int ntype = map[x[n].w];
+      flt_t rcminkn = ka->params.rcmin[ktype][ntype];
+      flt_t rcmaxkn = ka->params.rcmax[ktype][ntype];
+      flt_t dwkn;
+      Sp(rknmag, rcminkn, rcmaxkn, &dwkn);
+      flt_t ffactor = VA * dNconj * 2 * Nconj * wik * dNki * dwkn / rknmag;
+      result_f[k].x -= ffactor * rknx;
+      result_f[k].y -= ffactor * rkny;
+      result_f[k].z -= ffactor * rknz;
+      result_f[n].x += ffactor * rknx;
+      result_f[n].y += ffactor * rkny;
+      result_f[n].z += ffactor * rknz;
+    }
+  }
+}
+
+/*
+ * This data-structure contains the result of a search through neighbor-lists.
+ * It is used to calculate C_ij and the corresponding force updates.
+ */
+template
+struct LennardJonesPathAIREBOT {
+  AtomAIREBOT del[3];
+  int num;
+  flt_t w[3];
+  flt_t dw[3];
+  flt_t r[3];
+  int idx[4];
+};
+
+/*
+ * Checks a candidate path stored in idxs whether it is better than *path
+ * and updates *path accordingly.
+ */
+template
+inline flt_t ref_lennard_jones_test_path_single(
+ KernelArgsAIREBOT * ka, flt_t best, int num, int * idxs, 
+ LennardJonesPathAIREBOT * path) {
+  LennardJonesPathAIREBOT result;
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  result.num = num;
+  flt_t combined = 1;
+  for (int i = num - 2; i >= 0; i--) {
+    int a0 = idxs[i+0];
+    int a1 = idxs[i+1];
+    flt_t delx = x[a1].x - x[a0].x;
+    flt_t dely = x[a1].y - x[a0].y;
+    flt_t delz = x[a1].z - x[a0].z;
+    flt_t rsq = delx * delx + dely * dely + delz * delz;
+    int type0 = map[x[a0].w];
+    int type1 = map[x[a1].w];
+    if (rsq >= ka->params.rcmaxsq[type0][type1]) return best;
+    flt_t r = overloaded::sqrt(rsq);
+    flt_t dw, w = Sp(r, ka->params.rcmin[type0][type1], 
+                            ka->params.rcmax[type0][type1], &dw);
+    if (w == 0) return best;
+    combined *= w;
+    if (combined <= best) return best;
+    result.idx[i] = a0;
+    result.del[i].x = delx;
+    result.del[i].y = dely;
+    result.del[i].z = delz;
+    result.r[i] = r;
+    result.w[i] = w;
+    result.dw[i] = dw;
+  }
+  result.idx[num - 1] = idxs[num - 1];
+  *path = result;
+  return combined;
+}
+
+/*
+ * Test through all paths surrounding i and j to find the corresponding
+ * best path. Uses the same iteration ordering as FLJ() does.
+ * Note that an optimization would use the j neighlist instead in the inner
+ * loop.
+ */
+template
+inline flt_t ref_lennard_jones_test_path(KernelArgsAIREBOT * ka, 
+    int i, int j, flt_t rij, flt_t rcmax, 
+    LennardJonesPathAIREBOT * path) {
+  int idxs[4];
+  idxs[0] = i;
+  idxs[1] = j;
+  flt_t best = 0;
+  if (rij <= rcmax) {
+    best = ref_lennard_jones_test_path_single(ka, best, 2, idxs, path);
+    if (best == static_cast(1.0)) return 0;
+  }
+  for (int kk = 0; kk < ka->neigh_rebo.num[i]; kk++) {
+    int k = ka->neigh_rebo.entries[ka->neigh_rebo.offset[i] + kk];
+    if (k == j) continue;
+    idxs[1] = k;
+    idxs[2] = j;
+    best = ref_lennard_jones_test_path_single(ka, best, 3, idxs, path);
+    if (best == static_cast(1.0)) return 0;
+    for (int mm = 0; mm < ka->neigh_rebo.num[k]; mm++) {
+      int m = ka->neigh_rebo.entries[ka->neigh_rebo.offset[k] + mm];
+      if (m == i || m == j) continue;
+      idxs[2] = m;
+      idxs[3] = j;
+      best = ref_lennard_jones_test_path_single(ka, best, 4, idxs, path);
+      if (best == static_cast(1.0)) return 0;
+    }
+  }
+  return 1 - best;
+}
+
+/*
+ * Conducts the force update due to C_ij, given the active path.
+ */
+template
+inline void ref_lennard_jones_force_path(KernelArgsAIREBOT * ka, 
+    flt_t dC, LennardJonesPathAIREBOT * path) {
+  AtomAIREBOT * x = ka->x;
+  ResultForceT * result_f = ka->result_f;
+  for (int i = 0; i < path->num - 1; i++) {
+    flt_t fpair = dC * path->dw[i] / path->r[i];
+    for (int j = 0; j < path->num - 1; j++) {
+      if (i != j) fpair *= path->w[j];
+    }
+    result_f[path->idx[i+0]].x -= fpair * path->del[i].x;
+    result_f[path->idx[i+0]].y -= fpair * path->del[i].y;
+    result_f[path->idx[i+0]].z -= fpair * path->del[i].z;
+    result_f[path->idx[i+1]].x += fpair * path->del[i].x;
+    result_f[path->idx[i+1]].y += fpair * path->del[i].y;
+    result_f[path->idx[i+1]].z += fpair * path->del[i].z;
+  }
+}
+
+/*
+ * Calculate the bondorderLJ term.
+ */
+template
+inline flt_t ref_lennard_jones_bondorder(KernelArgsAIREBOT * ka, 
+    int i, int j, flt_t VA, acc_t fij[3]) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+
+  flt_t delx = x[i].x - x[j].x;
+  flt_t dely = x[i].y - x[j].y;
+  flt_t delz = x[i].z - x[j].z;
+  flt_t rsq = delx * delx + dely * dely + delz * delz;
+  flt_t rij = overloaded::sqrt(rsq);
+
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t dwij;
+  flt_t wij = Sp(rij, rcminij, rcmaxij, &dwij);
+
+  flt_t the_r = ka->params.rcmin[itype][jtype];
+  flt_t scale = the_r / rij;
+  flt_t Nij = ka->nH[i] + ka->nC[i] - wij;
+  flt_t Nji = ka->nH[j] + ka->nC[j] - wij;
+  flt_t NconjtmpI;
+  acc_t fijc[3] = {0}, fjic[3] = {0};
+  flt_t pij = frebo_pij(ka, i, j, delx * scale, dely * scale, 
+    delz * scale, the_r, wij, 0.0, &NconjtmpI, fijc);
+  flt_t NconjtmpJ;
+  flt_t pji = frebo_pij(ka, j, i, -delx * scale, -dely * scale, 
+    -delz * scale, the_r, wij, 0.0, &NconjtmpJ, fjic);
+  flt_t Nijconj = 1.0 + (NconjtmpI * NconjtmpI) + (NconjtmpJ * NconjtmpJ);
+  flt_t dN3_pi_rc[3];
+  flt_t pi_rc = frebo_pi_rc(ka, itype, jtype, Nij, Nji, Nijconj, 
+    dN3_pi_rc);
+  flt_t dN3_Tij[3];
+  flt_t Tij = frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, 
+    dN3_Tij);
+  flt_t sum_omega = 0;
+  if (fabs(Tij) > TOL) {
+    sum_omega = frebo_sum_omega(ka, i, j, delx * scale, dely * 
+                                             scale, delz * scale, the_r, 0.0, 
+                                             fijc);
+  }
+  flt_t pi_dh = Tij * sum_omega;
+  flt_t bij = 0.5 * (pij + pji) + pi_rc + pi_dh;
+  flt_t dStb;
+  flt_t Stb = Sp2(bij, ka->params.bLJmin[itype][jtype], 
+    ka->params.bLJmax[itype][jtype], &dStb);
+  if (dStb != 0) {
+    flt_t pij_reverse = frebo_pij(ka, i, j, delx * scale, 
+      dely * scale, delz * scale, the_r, wij, VA * dStb, &NconjtmpI, fijc);
+    flt_t pji_reverse = frebo_pij(ka, j, i, -delx * scale, 
+      -dely * scale, -delz * scale, the_r, wij, VA * dStb, &NconjtmpJ, fjic);
+    fijc[0] -= fjic[0];
+    fijc[1] -= fjic[1];
+    fijc[2] -= fjic[2];
+    frebo_N_spline_force(ka, i, j, VA * dStb, dN3_pi_rc[0], 
+      dN3_pi_rc[2], NconjtmpI);
+    frebo_N_spline_force(ka, j, i, VA * dStb, dN3_pi_rc[1], 
+      dN3_pi_rc[2], NconjtmpJ);
+    if (fabs(Tij) > TOL) {
+      flt_t sum_omega_reverse = frebo_sum_omega(ka, i, j, 
+        delx * scale, dely * scale, delz * scale, the_r, VA * dStb * Tij, fijc);
+      frebo_N_spline_force(ka, i, j, VA * dStb * sum_omega, dN3_Tij[0], 
+        dN3_Tij[2], NconjtmpI);
+      frebo_N_spline_force(ka, j, i, VA * dStb * sum_omega, dN3_Tij[1], 
+        dN3_Tij[2], NconjtmpJ);
+    }
+    assert(fij[0] == 0);
+    assert(fij[1] == 0);
+    assert(fij[2] == 0);
+    fij[0] = scale * (fijc[0] - (delx * delx * fijc[0] + dely * delx * 
+                                 fijc[1] + delz * delx * fijc[2]) / rsq);
+    fij[1] = scale * (fijc[1] - (delx * dely * fijc[0] + dely * dely * 
+                                 fijc[1] + delz * dely * fijc[2]) / rsq);
+    fij[2] = scale * (fijc[2] - (delx * delz * fijc[0] + dely * delz * 
+                                 fijc[1] + delz * delz * fijc[2]) / rsq);
+  }
+  return Stb;
+}
+
+/*
+ * Scalar reference implementation of neighbor routine.
+ */
+template
+void ref_rebo_neigh(KernelArgsAIREBOT * ka) {
+  int offset = ka->neigh_from_atom * ka->num_neighs_per_atom;
+  for (int i = ka->neigh_from_atom; i < ka->neigh_to_atom; i++) {
+    ka->neigh_rebo.offset[i] = offset;
+    int itype = ka->map[ka->x[i].w];
+    int n = 0;
+    ka->nC[i] = 0;
+    ka->nH[i] = 0;
+    for (int j = 0; j < ka->neigh_lmp.num[i]; j++) {
+      int ji = ka->neigh_lmp.entries[ka->neigh_lmp.offset[i] + j];
+      flt_t delx = ka->x[i].x - ka->x[ji].x;
+      flt_t dely = ka->x[i].y - ka->x[ji].y;
+      flt_t delz = ka->x[i].z - ka->x[ji].z;
+      flt_t rsq = delx * delx + dely * dely + delz * delz;
+      int jtype = ka->map[ka->x[ji].w];
+      if (rsq < ka->params.rcmaxsq[itype][jtype]) {
+        ka->neigh_rebo.entries[offset + n++] = ji;
+        flt_t rcmin = ka->params.rcmin[itype][jtype];
+        flt_t rcmax = ka->params.rcmax[itype][jtype];
+        if (jtype == CARBON)
+          ka->nC[i] += Sp(overloaded::sqrt(rsq), rcmin, rcmax, NULL);
+        else
+          ka->nH[i] += Sp(overloaded::sqrt(rsq), rcmin, rcmax, NULL);
+      }
+    }
+    ka->neigh_rebo.num[i] = n;
+    offset += n;
+  }
+}
+
+template
+void ref_torsion_single_interaction(KernelArgsAIREBOT * ka, int i,
+                                    int j) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * f = ka->result_f;
+  flt_t (*rcmin)[2] = ka->params.rcmin;
+  flt_t (*rcmax)[2] = ka->params.rcmax;
+  flt_t (*epsilonT)[2] = ka->params.epsilonT;
+  flt_t thmin = ka->params.thmin;
+  flt_t thmax = ka->params.thmax;
+  int itype = map[x[i].w];
+  flt_t xtmp = x[i].x;
+  flt_t ytmp = x[i].y;
+  flt_t ztmp = x[i].z;
+  int * REBO_neighs_i = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]];
+  int jnum = ka->neigh_rebo.num[i];
+  int jtype = map[x[j].w];
+
+  flt_t del32x = x[j].x-x[i].x;
+  flt_t del32y = x[j].y-x[i].y;
+  flt_t del32z = x[j].z-x[i].z;
+  flt_t rsq = del32x*del32x + del32y*del32y + del32z*del32z;
+  flt_t r32 = overloaded::sqrt(rsq);
+  flt_t del23x = -del32x;
+  flt_t del23y = -del32y;
+  flt_t del23z = -del32z;
+  flt_t r23 = r32;
+  flt_t dw23, w23 = Sp(r23,rcmin[itype][jtype],rcmax[itype][jtype],
+    &dw23);
+
+  assert(itype == 0);
+  assert(jtype == 0);
+
+  for (int kk = 0; kk < jnum; kk++) {
+    int k = REBO_neighs_i[kk];
+    int ktype = map[x[k].w];
+    if (k == j) continue;
+    flt_t del21x = x[i].x-x[k].x;
+    flt_t del21y = x[i].y-x[k].y;
+    flt_t del21z = x[i].z-x[k].z;
+    flt_t rsq = del21x*del21x + del21y*del21y + del21z*del21z;
+    flt_t r21 = overloaded::sqrt(rsq);
+    flt_t cos321 = - ((del21x*del32x) + (del21y*del32y) +
+                (del21z*del32z)) / (r21*r32);
+    cos321 = fmin(cos321,1);
+    cos321 = fmax(cos321,-1);
+    flt_t sin321 = overloaded::sqrt(1 - cos321*cos321);
+    if (sin321 < TOL) continue;
+
+    flt_t deljkx = del21x-del23x;
+    flt_t deljky = del21y-del23y;
+    flt_t deljkz = del21z-del23z;
+    flt_t rjk2 = deljkx*deljkx + deljky*deljky + deljkz*deljkz;
+    flt_t rjk = overloaded::sqrt(rjk2);
+    flt_t rik2 = r21*r21;
+    flt_t dw21, w21 = Sp(r21,rcmin[itype][ktype],rcmax[itype][ktype],
+      &dw21);
+
+    flt_t rij = r32;
+    flt_t rik = r21;
+    flt_t rij2 = r32*r32;
+    flt_t costmp = static_cast(0.5)*(rij2+rik2-rjk2)/rij/rik;
+    flt_t dtsjik, tspjik = Sp2(costmp,thmin,thmax,&dtsjik);
+    dtsjik = -dtsjik;
+
+    int * REBO_neighs_j = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[j]];
+    int lnum = ka->neigh_rebo.num[j];
+    for (int ll = 0; ll < lnum; ll++) {
+      int l = REBO_neighs_j[ll];
+      int ltype = map[x[l].w];
+      if (l == i || l == k) continue;
+      flt_t del34x = x[j].x-x[l].x;
+      flt_t del34y = x[j].y-x[l].y;
+      flt_t del34z = x[j].z-x[l].z;
+      flt_t rsq = del34x*del34x + del34y*del34y + del34z*del34z;
+      flt_t r34 = overloaded::sqrt(rsq);
+      flt_t cos234 = (del32x*del34x + del32y*del34y +
+                del32z*del34z) / (r32*r34);
+      cos234 = fmin(cos234,1);
+      cos234 = fmax(cos234,-1);
+      flt_t sin234 = overloaded::sqrt(1 - cos234*cos234);
+      if (sin234 < TOL) continue;
+      flt_t dw34, w34 = Sp(r34,rcmin[jtype][ltype],rcmax[jtype][ltype],
+        &dw34);
+      flt_t delilx = del23x + del34x;
+      flt_t delily = del23y + del34y;
+      flt_t delilz = del23z + del34z;
+      flt_t ril2 = delilx*delilx + delily*delily + delilz*delilz;
+      flt_t ril = overloaded::sqrt(ril2);
+      flt_t rjl2 = r34*r34;
+
+      flt_t rjl = r34;
+      flt_t costmp = static_cast(0.5)*(rij2+rjl2-ril2)/rij/rjl;
+      flt_t dtsijl, tspijl = Sp2(costmp,thmin,thmax,&dtsijl);
+      dtsijl = -dtsijl; //need minus sign
+      flt_t cross321x = (del32y*del21z)-(del32z*del21y);
+      flt_t cross321y = (del32z*del21x)-(del32x*del21z);
+      flt_t cross321z = (del32x*del21y)-(del32y*del21x);
+      flt_t cross321mag = overloaded::sqrt(cross321x*cross321x+
+                         cross321y*cross321y + cross321z*cross321z);
+      flt_t cross234x = (del23y*del34z)-(del23z*del34y);
+      flt_t cross234y = (del23z*del34x)-(del23x*del34z);
+      flt_t cross234z = (del23x*del34y)-(del23y*del34x);
+      flt_t cross234mag = overloaded::sqrt(cross234x*cross234x+
+                         cross234y*cross234y + cross234z*cross234z);
+      flt_t cwnum = (cross321x*cross234x) +
+        (cross321y*cross234y)+(cross321z*cross234z);
+      flt_t cwnom = r21*r34*r32*r32*sin321*sin234;
+      flt_t cw = cwnum/cwnom;
+
+      flt_t cw2 = (static_cast(.5)*(1-cw));
+      flt_t ekijl = epsilonT[ktype][ltype];
+      flt_t Ec = 256*ekijl/405;
+      flt_t Vtors = (Ec*(overloaded::pow(cw2,5)))-(ekijl/10);
+
+      ka->result_eng += Vtors*w21*w23*w34*(1-tspjik)*(1-tspijl);
+
+      flt_t dndijx = (cross234y*del21z)-(cross234z*del21y);
+      flt_t dndijy = (cross234z*del21x)-(cross234x*del21z);
+      flt_t dndijz = (cross234x*del21y)-(cross234y*del21x);
+
+      flt_t tmpvecx = (del34y*cross321z)-(del34z*cross321y);
+      flt_t tmpvecy = (del34z*cross321x)-(del34x*cross321z);
+      flt_t tmpvecz = (del34x*cross321y)-(del34y*cross321x);
+
+      dndijx = dndijx+tmpvecx;
+      dndijy = dndijy+tmpvecy;
+      dndijz = dndijz+tmpvecz;
+
+      flt_t dndikx = (del23y*cross234z)-(del23z*cross234y);
+      flt_t dndiky = (del23z*cross234x)-(del23x*cross234z);
+      flt_t dndikz = (del23x*cross234y)-(del23y*cross234x);
+
+      flt_t dndjlx = (cross321y*del23z)-(cross321z*del23y);
+      flt_t dndjly = (cross321z*del23x)-(cross321x*del23z);
+      flt_t dndjlz = (cross321x*del23y)-(cross321y*del23x);
+
+      flt_t dcidij = ((r23*r23)-(r21*r21)+(rjk*rjk))/(2*r23*r23*r21);
+      flt_t dcidik = ((r21*r21)-(r23*r23)+(rjk*rjk))/(2*r23*r21*r21);
+      flt_t dcidjk = (-rjk)/(r23*r21);
+      flt_t dcjdji = ((r23*r23)-(r34*r34)+(ril*ril))/(2*r23*r23*r34);
+      flt_t dcjdjl = ((r34*r34)-(r23*r23)+(ril*ril))/(2*r23*r34*r34);
+      flt_t dcjdil = (-ril)/(r23*r34);
+
+      flt_t dsidij = (-cos321/sin321)*dcidij;
+      flt_t dsidik = (-cos321/sin321)*dcidik;
+      flt_t dsidjk = (-cos321/sin321)*dcidjk;
+
+      flt_t dsjdji = (-cos234/sin234)*dcjdji;
+      flt_t dsjdjl = (-cos234/sin234)*dcjdjl;
+      flt_t dsjdil = (-cos234/sin234)*dcjdil;
+
+      flt_t dxidij = (r21*sin321)+(r23*r21*dsidij);
+      flt_t dxidik = (r23*sin321)+(r23*r21*dsidik);
+      flt_t dxidjk = (r23*r21*dsidjk);
+
+      flt_t dxjdji = (r34*sin234)+(r23*r34*dsjdji);
+      flt_t dxjdjl = (r23*sin234)+(r23*r34*dsjdjl);
+      flt_t dxjdil = (r23*r34*dsjdil);
+
+      flt_t ddndij = (dxidij*cross234mag)+(cross321mag*dxjdji);
+      flt_t ddndik = dxidik*cross234mag;
+      flt_t ddndjk = dxidjk*cross234mag;
+      flt_t ddndjl = cross321mag*dxjdjl;
+      flt_t ddndil = cross321mag*dxjdil;
+      flt_t dcwddn = -cwnum/(cwnom*cwnom);
+      flt_t dcwdn = 1/cwnom;
+      flt_t dvpdcw = (-1)*Ec*static_cast(-0.5)*5*overloaded::pow(cw2,4)*
+                      w23*w21*w34*(1-tspjik)*(1-tspijl);
+
+      flt_t Ftmpx = dvpdcw*((dcwdn*dndijx)+(dcwddn*ddndij*del23x/r23));
+      flt_t Ftmpy = dvpdcw*((dcwdn*dndijy)+(dcwddn*ddndij*del23y/r23));
+      flt_t Ftmpz = dvpdcw*((dcwdn*dndijz)+(dcwddn*ddndij*del23z/r23));
+      flt_t fix = Ftmpx;
+      flt_t fiy = Ftmpy;
+      flt_t fiz = Ftmpz;
+      flt_t fjx = -Ftmpx;
+      flt_t fjy = -Ftmpy;
+      flt_t fjz = -Ftmpz;
+
+      Ftmpx = dvpdcw*((dcwdn*dndikx)+(dcwddn*ddndik*del21x/r21));
+      Ftmpy = dvpdcw*((dcwdn*dndiky)+(dcwddn*ddndik*del21y/r21));
+      Ftmpz = dvpdcw*((dcwdn*dndikz)+(dcwddn*ddndik*del21z/r21));
+      fix += Ftmpx;
+      fiy += Ftmpy;
+      fiz += Ftmpz;
+      flt_t fkx = -Ftmpx;
+      flt_t fky = -Ftmpy;
+      flt_t fkz = -Ftmpz;
+
+      Ftmpx = (dvpdcw*dcwddn*ddndjk*deljkx)/rjk;
+      Ftmpy = (dvpdcw*dcwddn*ddndjk*deljky)/rjk;
+      Ftmpz = (dvpdcw*dcwddn*ddndjk*deljkz)/rjk;
+      fjx += Ftmpx;
+      fjy += Ftmpy;
+      fjz += Ftmpz;
+      fkx -= Ftmpx;
+      fky -= Ftmpy;
+      fkz -= Ftmpz;
+
+      Ftmpx = dvpdcw*((dcwdn*dndjlx)+(dcwddn*ddndjl*del34x/r34));
+      Ftmpy = dvpdcw*((dcwdn*dndjly)+(dcwddn*ddndjl*del34y/r34));
+      Ftmpz = dvpdcw*((dcwdn*dndjlz)+(dcwddn*ddndjl*del34z/r34));
+      fjx += Ftmpx;
+      fjy += Ftmpy;
+      fjz += Ftmpz;
+      flt_t flx = -Ftmpx;
+      flt_t fly = -Ftmpy;
+      flt_t flz = -Ftmpz;
+
+      Ftmpx = (dvpdcw*dcwddn*ddndil*delilx)/ril;
+      Ftmpy = (dvpdcw*dcwddn*ddndil*delily)/ril;
+      Ftmpz = (dvpdcw*dcwddn*ddndil*delilz)/ril;
+      fix += Ftmpx;
+      fiy += Ftmpy;
+      fiz += Ftmpz;
+      flx -= Ftmpx;
+      fly -= Ftmpy;
+      flz -= Ftmpz;
+
+      // coordination forces
+
+      flt_t fpair = Vtors*dw21*w23*w34*(1-tspjik)*(1-tspijl) / r21;
+      fix -= del21x*fpair;
+      fiy -= del21y*fpair;
+      fiz -= del21z*fpair;
+      fkx += del21x*fpair;
+      fky += del21y*fpair;
+      fkz += del21z*fpair;
+
+      fpair = Vtors*w21*dw23*w34*(1-tspjik)*(1-tspijl) / r23;
+      fix -= del23x*fpair;
+      fiy -= del23y*fpair;
+      fiz -= del23z*fpair;
+      fjx += del23x*fpair;
+      fjy += del23y*fpair;
+      fjz += del23z*fpair;
+
+      fpair = Vtors*w21*w23*dw34*(1-tspjik)*(1-tspijl) / r34;
+      fjx -= del34x*fpair;
+      fjy -= del34y*fpair;
+      fjz -= del34z*fpair;
+      flx += del34x*fpair;
+      fly += del34y*fpair;
+      flz += del34z*fpair;
+
+      // additional cut off function forces
+
+      flt_t fcpc = -Vtors*w21*w23*w34*dtsjik*(1-tspijl);
+      fpair = fcpc*dcidij/rij;
+      fix += fpair*del23x;
+      fiy += fpair*del23y;
+      fiz += fpair*del23z;
+      fjx -= fpair*del23x;
+      fjy -= fpair*del23y;
+      fjz -= fpair*del23z;
+
+      fpair = fcpc*dcidik/rik;
+      fix += fpair*del21x;
+      fiy += fpair*del21y;
+      fiz += fpair*del21z;
+      fkx -= fpair*del21x;
+      fky -= fpair*del21y;
+      fkz -= fpair*del21z;
+
+      fpair = fcpc*dcidjk/rjk;
+      fjx += fpair*deljkx;
+      fjy += fpair*deljky;
+      fjz += fpair*deljkz;
+      fkx -= fpair*deljkx;
+      fky -= fpair*deljky;
+      fkz -= fpair*deljkz;
+
+      fcpc = -Vtors*w21*w23*w34*(1-tspjik)*dtsijl;
+      fpair = fcpc*dcjdji/rij;
+      fix += fpair*del23x;
+      fiy += fpair*del23y;
+      fiz += fpair*del23z;
+      fjx -= fpair*del23x;
+      fjy -= fpair*del23y;
+      fjz -= fpair*del23z;
+
+      fpair = fcpc*dcjdjl/rjl;
+      fjx += fpair*del34x;
+      fjy += fpair*del34y;
+      fjz += fpair*del34z;
+      flx -= fpair*del34x;
+      fly -= fpair*del34y;
+      flz -= fpair*del34z;
+
+      fpair = fcpc*dcjdil/ril;
+      fix += fpair*delilx;
+      fiy += fpair*delily;
+      fiz += fpair*delilz;
+      flx -= fpair*delilx;
+      fly -= fpair*delily;
+      flz -= fpair*delilz;
+
+      // sum per-atom forces into atom force array
+
+      f[i].x += fix; f[i].y += fiy; f[i].z += fiz;
+      f[j].x += fjx; f[j].y += fjy; f[j].z += fjz;
+      f[k].x += fkx; f[k].y += fky; f[k].z += fkz;
+      f[l].x += flx; f[l].y += fly; f[l].z += flz;
+    }
+  }
+}
+
+template
+void ref_torsion(KernelArgsAIREBOT * ka) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  int * tag = ka->tag;
+  for (int ii = ka->frebo_from_atom; ii < ka->frebo_to_atom; ii++) {
+    int i = ii;
+    int itag = tag[i];
+    int itype = map[x[i].w];
+    if (itype != 0) continue;
+    flt_t xtmp = x[i].x;
+    flt_t ytmp = x[i].y;
+    flt_t ztmp = x[i].z;
+    int * REBO_neighs_i = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]];
+    int jnum = ka->neigh_rebo.num[i];
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = REBO_neighs_i[jj];
+      int jtag = tag[j];
+
+      if (itag > jtag) {
+        if (((itag+jtag) & 1) == 0) continue;
+      } else if (itag < jtag) {
+        if (((itag+jtag) & 1) == 1) continue;
+      } else {
+        if (x[j].z < ztmp) continue;
+        if (x[j].z == ztmp && x[j].y < ytmp) continue;
+        if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+      }
+
+      int jtype = map[x[j].w];
+      if (jtype != 0) continue;
+      ref_torsion_single_interaction(ka, i, j);
+    }
+  }
+}
+
+/*
+ * Calculate single REBO interaction.
+ * Corresponds to FREBO method. Note that the bondorder() function is
+ * inlined.
+ */
+template
+void ref_frebo_single_interaction(KernelArgsAIREBOT * ka, int i, 
+    int j) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+  int jj;
+  int itype = map[x[i].w];
+  flt_t x_i = x[i].x;
+  flt_t y_i = x[i].y;
+  flt_t z_i = x[i].z;
+  int jtype = map[x[j].w];
+  flt_t delx = x[i].x - x[j].x;
+  flt_t dely = x[i].y - x[j].y;
+  flt_t delz = x[i].z - x[j].z;
+  flt_t rsq = delx * delx + dely * dely + delz * delz;
+  flt_t rij = overloaded::sqrt(rsq);
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t dwij;
+  flt_t wij = Sp(rij, rcminij, rcmaxij, &dwij);
+  if (wij <= TOL) return;
+
+  flt_t Qij = ka->params.Q[itype][jtype];
+  flt_t Aij = ka->params.A[itype][jtype];
+  flt_t alphaij = ka->params.alpha[itype][jtype];
+
+  flt_t exp_alphar = exp(-alphaij * rij);
+  flt_t VR_by_wij = (1.0 + (Qij / rij)) * Aij * exp_alphar;
+  flt_t VR = wij * VR_by_wij;
+  flt_t pre = wij * Aij * exp_alphar;
+  flt_t dVRdi = pre * ((-alphaij) - (Qij / rsq) - (Qij * alphaij / rij));
+  dVRdi += VR_by_wij * dwij;
+
+  flt_t VA_by_wij = 0, dVA = 0;
+  for (int k = 0; k < 3; k++) {
+    flt_t BIJc = ka->params.BIJc[itype][jtype][k];
+    flt_t Betaij = ka->params.Beta[itype][jtype][k];
+    flt_t term = -BIJc * overloaded::exp(-Betaij * rij);
+    VA_by_wij += term;
+    dVA += -Betaij * wij * term;
+  }
+  dVA += VA_by_wij * dwij;
+  flt_t VA = VA_by_wij * wij;
+
+  acc_t fij[3] = {0};
+  flt_t Nij = ka->nH[i] + ka->nC[i] - wij;
+  flt_t Nji = ka->nH[j] + ka->nC[j] - wij;
+  flt_t NconjtmpI;
+  flt_t pij = frebo_pij(ka, i, j, delx, dely, delz, rij, wij, VA, &NconjtmpI, 
+    fij);
+  flt_t NconjtmpJ;
+  acc_t fji[3] = {0};
+  flt_t pji = frebo_pij(ka, j, i, -delx, -dely, -delz, rij, wij, VA, 
+    &NconjtmpJ, fji);
+  fij[0] -= fji[0]; fij[1] -= fji[1]; fij[2] -= fji[2];
+  flt_t Nijconj = 1.0 + (NconjtmpI * NconjtmpI) + (NconjtmpJ * NconjtmpJ);
+  flt_t dN3[3];
+  flt_t pi_rc = frebo_pi_rc(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+  frebo_N_spline_force(ka, i, j, VA, dN3[0], dN3[2], NconjtmpI);
+  frebo_N_spline_force(ka, j, i, VA, dN3[1], dN3[2], NconjtmpJ);
+  flt_t Tij = frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+  flt_t sum_omega = 0.0;
+  if (fabs(Tij) > TOL) {
+    sum_omega = frebo_sum_omega(ka, i, j, delx, dely, delz, rij, VA * Tij, fij);
+    frebo_N_spline_force(ka, i, j, VA * sum_omega, dN3[0], dN3[2], NconjtmpI);
+    frebo_N_spline_force(ka, j, i, VA * sum_omega, dN3[1], dN3[2], NconjtmpJ);
+  }
+  flt_t pi_dh = Tij * sum_omega;
+  flt_t bij = static_cast(0.5) * (pij + pji) + pi_rc + pi_dh;
+  flt_t dVAdi = bij * dVA;
+  flt_t fpair = -(dVRdi + dVAdi) / rij;
+
+  result_f[i].x += fpair * delx + fij[0];
+  result_f[i].y += fpair * dely + fij[1];
+  result_f[i].z += fpair * delz + fij[2];
+  result_f[j].x -= fpair * delx + fij[0];
+  result_f[j].y -= fpair * dely + fij[1];
+  result_f[j].z -= fpair * delz + fij[2];
+
+  flt_t evdwl = VR + bij * VA;
+  ka->result_eng += evdwl;
+  result_f[i].w += 0.5 * evdwl;
+  result_f[j].w += 0.5 * evdwl;
+}
+
+
+template
+inline void ref_frebo_single_atom(KernelArgsAIREBOT * ka, int i) {
+  AtomAIREBOT * x = ka->x;
+  int * tag = ka->tag;
+  int jj;
+  int itag = tag[i];
+  flt_t x_i = x[i].x;
+  flt_t y_i = x[i].y;
+  flt_t z_i = x[i].z;
+  int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+  int jnum = ka->neigh_rebo.num[i];
+  for (jj = 0; jj < jnum; jj++) {
+    int j = neighs[jj];
+    int jtag = tag[j];
+    if (itag > jtag) {
+      if (((itag + jtag) & 1) == 0)
+        continue;
+    } else if (itag < jtag) {
+      if (((itag + jtag) & 1) == 1)
+        continue;
+    } else {
+      if (x[j].z < z_i)
+        continue;
+      if (x[j].z == z_i && x[j].y < y_i)
+        continue;
+      if (x[j].z == z_i && x[j].y == y_i && x[j].x < x_i)
+        continue;
+    }
+    ref_frebo_single_interaction(ka, i, j);
+  }
+}
+
+
+template
+void ref_frebo(KernelArgsAIREBOT * ka, int torflag) {
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    ref_frebo_single_atom(ka, i);
+  }
+  if (torflag) ref_torsion(ka);
+}
+
+template
+void ref_lennard_jones_single_interaction(KernelArgsAIREBOT * ka, 
+    int i, int j, int morseflag) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+
+  int itype = map[x[i].w];
+  int jtype = map[x[j].w];
+
+  flt_t delx = x[i].x - x[j].x;
+  flt_t dely = x[i].y - x[j].y;
+  flt_t delz = x[i].z - x[j].z;
+  flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+  if (rsq >= ka->params.cutljsq[itype][jtype]) { return; }
+  flt_t rij = overloaded::sqrt(rsq);
+
+  LennardJonesPathAIREBOT testpath;
+  flt_t cij = 1.0;
+  if (rij < ka->params.cut3rebo) {
+    #pragma noinline
+    cij = ref_lennard_jones_test_path(ka, i, j, rij, 
+      ka->params.rcmax[itype][jtype], &testpath);
+  }
+  if (cij == 0) {
+    return;
+  }
+
+  flt_t sigcut = ka->params.sigcut;
+  flt_t sigmin = ka->params.sigmin;
+  flt_t sigma = ka->params.sigma[itype][jtype];
+  flt_t rljmax = sigcut * sigma;
+  flt_t rljmin = sigmin * sigma;
+
+  flt_t dslw, slw = Sp2(rij, rljmin, rljmax, &dslw);
+
+  flt_t vdw, dvdw;
+  if (morseflag) {
+    const flt_t exr = exp(-rij * ka->params.lj4[itype][jtype]);
+    vdw = ka->params.lj1[itype][jtype] * exr * 
+      (ka->params.lj2[itype][jtype]*exr - 2);
+    dvdw = ka->params.lj3[itype][jtype] * exr * 
+      (1 - ka->params.lj2[itype][jtype]*exr);
+  } else {
+    flt_t r2inv = 1 / rsq;
+    flt_t r6inv = r2inv * r2inv * r2inv;
+
+    vdw = r6inv * (ka->params.lj3[itype][jtype]*r6inv - 
+		   ka->params.lj4[itype][jtype]);
+    dvdw = -r6inv * (ka->params.lj1[itype][jtype]*r6inv - 
+		     ka->params.lj2[itype][jtype]) / rij;
+  }
+
+  flt_t VLJ = vdw * slw;
+  flt_t dVLJ = dvdw * slw + vdw * dslw;
+
+  flt_t dStr, Str = Sp2(rij, ka->params.rcLJmin[itype][jtype], 
+    ka->params.rcLJmax[itype][jtype], &dStr);
+  flt_t VA = Str * cij * VLJ;
+  flt_t Stb = 0;
+  acc_t fij[3] = {0};
+  if (Str > 0) {
+    #pragma noinline
+    Stb = ref_lennard_jones_bondorder(ka, i, j, VA, fij);
+  }
+  flt_t fpair = -(dStr * (Stb * cij * VLJ - cij * VLJ) +
+                   dVLJ * (Str * Stb * cij + cij - Str * cij)) / rij;
+  flt_t evdwl = VA * Stb + (1 - Str) * cij * VLJ;
+  result_f[i].x += fpair * delx + fij[0];
+  result_f[i].y += fpair * dely + fij[1];
+  result_f[i].z += fpair * delz + fij[2];
+  result_f[j].x -= fpair * delx + fij[0];
+  result_f[j].y -= fpair * dely + fij[1];
+  result_f[j].z -= fpair * delz + fij[2];
+  ka->result_eng += evdwl;
+
+  if (cij < 1) {
+    #pragma noinline
+    ref_lennard_jones_force_path(ka, Str * Stb * VLJ + (1 - Str) * VLJ, 
+      &testpath);
+  }
+}
+
+template
+void ref_lennard_jones_single_atom(KernelArgsAIREBOT * ka, int i,
+				   int morseflag) {
+  AtomAIREBOT * x = ka->x;
+  int * tag = ka->tag;
+  int jj;
+  int itag = tag[i];
+  int * neighs = ka->neigh_lmp.entries + ka->neigh_lmp.offset[i];
+  int jnum = ka->neigh_lmp.num_half[i];
+  for (jj = 0; jj < jnum; jj++) {
+    int j = neighs[jj];
+    ref_lennard_jones_single_interaction(ka, i, j, morseflag);
+  }
+}
+
+template
+void ref_lennard_jones(KernelArgsAIREBOT * ka, int morseflag) {
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    #pragma noinline
+    ref_lennard_jones_single_atom(ka, i, morseflag);
+  }
+}
+
+/* ----------------------------------------------------------------------
+    Vectorized AIREBO implementation, standalone, using caching to reduce
+    memory access.
+   ---------------------------------------------------------------------- */
+
+template
+struct aut_wrap {
+
+typedef typename intr_types::fvec fvec;
+typedef typename intr_types::avec avec;
+typedef typename intr_types::ivec ivec;
+typedef typename intr_types::bvec bvec;
+
+VEC_INLINE inline
+static void aut_loadatoms_vec(
+    AtomAIREBOT * atoms, ivec j_vec,
+    fvec *x, fvec * y, fvec * z, bvec * type_mask, int * map, ivec map_i, 
+    ivec c_1
+) {
+  const ivec c_4 = ivec::set1(4);
+  ivec j_vec_4 = ivec::mullo(c_4, j_vec);
+  fvec w;
+  fvec::gather_4_adjacent(j_vec_4, &atoms[0].x, sizeof(flt_t), x, y, z, &w);
+  ivec jtype = fvec::unpackloepi32(w);
+  jtype = ivec::srlv(map_i, jtype); //_mm512_castpd_si512(w));
+  jtype = ivec::the_and(c_1, jtype);
+  bvec jtype_mask = ivec::cmpneq(jtype, ivec::setzero());
+  *type_mask = jtype_mask;
+}
+
+VEC_INLINE inline
+static void aut_loadatoms_vec_notype(
+    AtomAIREBOT * atoms, ivec j_vec,
+    fvec *x, fvec * y, fvec * z
+) {
+  const ivec c_4 = ivec::set1(4);
+  ivec j_vec_4 = ivec::mullo(c_4, j_vec);
+  fvec::gather_3_adjacent(j_vec_4, &atoms[0].x, sizeof(flt_t), x, y, z);
+}
+
+static fvec aut_Sp2_deriv(fvec r, fvec lo, fvec hi, fvec * d) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_2 = fvec::set1(2);
+  fvec c_3 = fvec::set1(3);
+  fvec c_6 = fvec::set1(6);
+  bvec m_lo = fvec::cmple(r, lo);
+  bvec m_hi = fvec::cmpnlt(r, hi); // nlt == ge
+  bvec m_tr = bvec::kandn(m_lo, ~ m_hi);
+  fvec ret = c_1;
+  ret = fvec::mask_blend(m_hi, ret, fvec::setzero());
+  fvec der = fvec::setzero();
+  if (bvec::test_any_set(m_tr)) {
+    fvec diff = hi -  lo;
+    fvec rcp = fvec::recip(diff);
+    fvec t = (r -  lo) *  rcp;
+    fvec v = c_1 -  t *  t * ( c_3 -  c_2 *  t);
+    ret = fvec::mask_blend(m_tr, ret, v);
+    fvec dv = c_6 *  rcp * ( t *  t -  t);
+    der = fvec::mask_blend(m_tr, der, dv);
+  }
+  *d = der;
+  return ret;
+}
+
+static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_m0_5 = fvec::set1(-0.5);
+  fvec c_PI = fvec::set1(M_PI);
+  bvec m_lo = fvec::cmple(r, lo);
+  bvec m_hi = fvec::cmpnlt(r, hi); // nlt == ge
+  bvec m_tr = bvec::kandn(m_lo, ~ m_hi);
+  fvec ret = c_1;
+  ret = fvec::mask_blend(m_hi, ret, fvec::setzero());
+  fvec der = fvec::setzero();
+  if (bvec::test_any_set(m_tr)) {
+    fvec diff = hi -  lo;
+    fvec rcp = fvec::mask_recip(c_1, m_tr, diff);
+    fvec t = (r -  lo) /  diff;
+    fvec sinval, cosval;
+    sinval = fvec::mask_sincos(&cosval, fvec::setzero(), c_1, m_tr, c_PI *  t);
+    fvec v = c_0_5 * ( c_1 +  cosval);
+    ret = fvec::mask_blend(m_tr, ret, v);
+    fvec dv = c_PI *  c_m0_5 *  rcp *  sinval;
+    der = fvec::mask_blend(m_tr, der, dv);
+  }
+  *d = der;
+  return ret;
+}
+
+static fvec aut_mask_Sp(bvec mask, fvec r, fvec lo, fvec hi) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_PI = fvec::set1(M_PI);
+  bvec m_lo = fvec::mask_cmple(mask, r, lo);
+  bvec m_hi = fvec::mask_cmpnlt(mask, r, hi); // nlt == ge
+  bvec m_tr = bvec::kandn(m_lo, bvec::kandn(m_hi, mask));
+  fvec ret = c_1;
+  ret = fvec::mask_blend(m_hi, ret, fvec::setzero());
+  if (bvec::test_any_set(m_tr)) {
+    fvec rcp = fvec::mask_recip(c_1, m_tr, hi -  lo);
+    fvec t = (r -  lo) *  rcp;
+    fvec v = c_0_5 * ( c_1 +  fvec::mask_cos(c_1, m_tr, c_PI *  t));
+    ret = fvec::mask_blend(m_tr, ret, v);
+  }
+  return ret;
+}
+
+static void aut_rebo_neigh(KernelArgsAIREBOT * ka) {
+  int offset = ka->neigh_from_atom * ka->num_neighs_per_atom;
+  ivec c_CARBON = ivec::setzero();
+  int map_i = 0;
+  int i;
+  for (i = 1; i < ka->num_types; i++) {
+    if (ka->map[i])
+      map_i |= (1 << i);
+  }
+  ivec c_i1 = ivec::set1(1);
+  ivec c_im = ivec::set1(map_i);
+  AtomAIREBOT * _noalias x = ka->x;
+
+  for (i = ka->neigh_from_atom; i < ka->neigh_to_atom; i++) {
+
+    fvec x_i = fvec::set1(x[i].x);
+    fvec y_i = fvec::set1(x[i].y);
+    fvec z_i = fvec::set1(x[i].z);
+    int itype = ka->map[ka->x[i].w];
+
+    fvec rcmaxsq0 = fvec::set1(ka->params.rcmaxsq[itype][0]);
+    fvec rcmaxsq1 = fvec::set1(ka->params.rcmaxsq[itype][1]);
+    fvec rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+    fvec rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+    fvec rcmin0 = fvec::set1(ka->params.rcmin[itype][0]);
+    fvec rcmin1 = fvec::set1(ka->params.rcmin[itype][1]);
+    fvec rcmaxskinsq0 = fvec::set1(
+        (ka->params.rcmax[itype][0] + ka->skin) * (ka->params.rcmax[itype][0] +
+						   ka->skin));
+    fvec rcmaxskinsq1 = fvec::set1(
+        (ka->params.rcmax[itype][1] + ka->skin) * (ka->params.rcmax[itype][1] +
+						   ka->skin));
+    fvec nC = fvec::setzero();
+    fvec nH = fvec::setzero();
+
+    ka->neigh_rebo.offset[i] = offset;
+
+    int jnum = ka->rebuild_flag ? ka->neigh_lmp.num[i] : 
+      ka->neigh_rebo.num_half[i];
+    int * neighs = ka->rebuild_flag ? 
+      &ka->neigh_lmp.entries[ka->neigh_lmp.offset[i]] : 
+      &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]+jnum];
+    int * skin_target = &ka->neigh_rebo.entries[offset+ka->num_neighs_per_atom];
+    int n = 0;
+    int n_skin = 0;
+
+    int lowest_idx;
+    #pragma unroll(4)
+    for (lowest_idx = 0; lowest_idx < jnum; lowest_idx += fvec::VL) {
+      bvec j_mask = bvec::full();
+      if (lowest_idx + fvec::VL > jnum) j_mask = bvec::only(jnum - lowest_idx);
+
+      int * _noalias neighs_l = neighs + lowest_idx;
+      fvec x_j, y_j, z_j;
+      bvec jtype_mask;
+      ivec ji = ivec::maskz_loadu(j_mask, neighs_l);
+      aut_loadatoms_vec(x, ji,
+          &x_j, &y_j, &z_j, &jtype_mask, ka->map, c_im, c_i1);
+      fvec delx = x_i -  x_j;
+      fvec dely = y_i -  y_j;
+      fvec delz = z_i -  z_j;
+      fvec rsq = delx *  delx +  dely *  dely +  delz *  delz;
+      if (ka->rebuild_flag) {
+        fvec rcmaxskinsq = fvec::mask_blend(jtype_mask, rcmaxskinsq0, 
+					    rcmaxskinsq1);
+        bvec c_mask = fvec::mask_cmplt(j_mask, rsq, rcmaxskinsq);
+        ivec::mask_compressstore(c_mask, &skin_target[n_skin], ji);
+        n_skin += bvec::popcnt(c_mask);
+      }
+      fvec rcmaxsq = fvec::mask_blend(jtype_mask, rcmaxsq0, rcmaxsq1);
+      bvec c_mask = fvec::mask_cmplt(j_mask, rsq, rcmaxsq);
+      if (bvec::test_all_unset(c_mask)) continue;
+      ivec::mask_compressstore(c_mask, &ka->neigh_rebo.entries[offset + n], ji);
+      n += bvec::popcnt(c_mask);
+      fvec rcmax = fvec::mask_blend(jtype_mask, rcmax0, rcmax1);
+      fvec rcmin = fvec::mask_blend(jtype_mask, rcmin0, rcmin1);
+      fvec sp = aut_mask_Sp(c_mask, fvec::sqrt(rsq), rcmin, rcmax);
+      nC = fvec::mask_add(nC, bvec::kandn(jtype_mask, c_mask), nC, sp);
+      nH = fvec::mask_add(nH, bvec::kand (jtype_mask, c_mask), nH, sp);
+    }
+    ka->neigh_rebo.num[i] = n;
+    if (ka->rebuild_flag) {
+      for (int i = 0; i < n_skin; i++) {
+        ka->neigh_rebo.entries[offset+n_skin+i] = skin_target[i];
+      }
+    }
+    if (ka->rebuild_flag) {
+      assert(n <= n_skin);
+      offset += 2 * n_skin;
+      ka->neigh_rebo.num_half[i] = n_skin;
+    } else {
+      assert(n <= jnum);
+      offset += 2 * jnum;
+    }
+    ka->nC[i] = fvec::reduce_add(nC);
+    ka->nH[i] = fvec::reduce_add(nH);
+  }
+}
+
+
+static fvec aut_eval_poly_lin_pd_2(int n, flt_t * vals, ivec idx, fvec x, 
+				   fvec * deriv) {
+  fvec c_1 = fvec::set1(1);
+  fvec x_i = c_1;
+  fvec x_im1 = fvec::setzero();
+  fvec result = fvec::setzero();
+  fvec i_v = fvec::setzero();
+  *deriv = fvec::setzero();
+  int i;
+  for (i = 0; i < n; i++) {
+    fvec coeff = fvec::gather(idx, vals + i, sizeof(flt_t));
+    result = result +  coeff *  x_i;
+    *deriv = *deriv +  coeff *  x_im1 *  i_v;
+    x_im1 = x_i;
+    x_i = x_i *  x;
+    i_v = i_v +  c_1;
+  }
+  return result;
+}
+
+static fvec aut_mask_gSpline_pd_2(KernelArgsAIREBOT * ka, 
+				  bvec active_mask, int itype, fvec cosjik, 
+				  fvec Nij, fvec *dgdc, fvec *dgdN) {
+  int i;
+  flt_t * gDom = NULL;
+  int nDom = 0;
+  ivec offs = ivec::setzero();
+  fvec NCmin = fvec::set1(ka->params.NCmin);
+  bvec Ngt = fvec::cmpnle(Nij, NCmin); //gt
+  if (itype == 0) {
+    nDom = 4;
+    gDom = &ka->params.gCdom[0];
+    offs = ivec::mask_blend(Ngt, offs, ivec::set1(4*6));
+  } else {
+    nDom = 3;
+    gDom = &ka->params.gHdom[0];
+    offs = ivec::set1(8 * 6);
+  }
+  cosjik = fvec::max(fvec::set1(gDom[0]), fvec::min(fvec::set1(gDom[nDom]), 
+						    cosjik));
+  ivec index6 = ivec::setzero();
+  for (i = 0; i < nDom; i++) {
+    bvec cosge = fvec::cmpnlt(cosjik, fvec::set1(gDom[i])); //ge
+    bvec cosle = fvec::cmple(cosjik, fvec::set1(gDom[i+1]));
+    index6 = ivec::mask_blend(cosge & cosle, index6, ivec::set1(6*i));
+  }
+  fvec g = aut_eval_poly_lin_pd_2(6, &ka->params.gVal[0], offs +  index6, 
+				  cosjik, dgdc);
+  *dgdN = fvec::setzero();
+  if (itype == 0) {
+    fvec NCmax = fvec::set1(ka->params.NCmax);
+    bvec Nlt = fvec::cmplt(Nij, NCmax); //gt
+    bvec Nmask = Ngt & Nlt;
+    if (bvec::test_any_set(Nmask)) {
+      fvec dg1;
+      fvec g1 = aut_eval_poly_lin_pd_2(6, &ka->params.gVal[0], index6, cosjik, 
+				       &dg1);
+      fvec dS;
+      fvec cut = aut_Sp_deriv(Nij, NCmin, NCmax, &dS);
+      *dgdN = fvec::mask_mul(*dgdN, Nmask, dS, g1 -  g);
+      g = fvec::mask_add(g, Nmask, g, cut * ( g1 -  g));
+      *dgdc = fvec::mask_add(*dgdc, Nmask, *dgdc, cut * ( dg1 -  *dgdc));
+    }
+  }
+  return g;
+}
+
+static fvec aut_PijSpline(KernelArgsAIREBOT * ka, int itype, 
+			  int jtype, fvec NijC, fvec NijH, fvec *dN2) {
+  flt_t ret[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN20[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN21[fvec::VL] __attribute__((aligned(64)));
+  flt_t NijC_[fvec::VL] __attribute__((aligned(64)));
+  flt_t NijH_[fvec::VL] __attribute__((aligned(64)));
+  flt_t tmp_dN2[2];
+  fvec::store(NijC_, NijC);
+  fvec::store(NijH_, NijH);
+  int i;
+  for (i = 0; i < fvec::VL; i++) {
+    ret[i] = PijSpline(ka, itype, jtype, NijC_[i], NijH_[i], tmp_dN2);
+    dN20[i] = tmp_dN2[0];
+    dN21[i] = tmp_dN2[1];
+  }
+  dN2[0] = fvec::load(dN20);
+  dN2[1] = fvec::load(dN21);
+  return fvec::load(ret);
+}
+
+/*
+ * aut_frebo_data stores all the short-ranged coordinations
+ * and intermediate values that get reused frequently during
+ * bondorder calculations.
+ * BUF_CAP should rarely exceed 4, so 8 is a very conservative
+ * value.
+ */
+static const int BUF_CAP = 8;
+struct aut_frebo_data {
+  fvec rikx_buf[BUF_CAP];
+  fvec riky_buf[BUF_CAP];
+  fvec rikz_buf[BUF_CAP];
+  fvec rikmag_buf[BUF_CAP];
+  fvec cosjik_buf[BUF_CAP];
+  ivec k_buf[BUF_CAP];
+  fvec g_buf[BUF_CAP];
+  fvec dgdc_buf[BUF_CAP];
+  fvec ex_lam_buf[BUF_CAP];
+  fvec wik_buf[BUF_CAP];
+  fvec dwik_buf[BUF_CAP];
+  fvec cutN_buf[BUF_CAP];
+  fvec dcutN_buf[BUF_CAP];
+  bvec ktype_buf[BUF_CAP];
+  bvec mask_buf[BUF_CAP];
+  fvec force_k_x_buf[BUF_CAP];
+  fvec force_k_y_buf[BUF_CAP];
+  fvec force_k_z_buf[BUF_CAP];
+  int buf_len;
+  fvec x_i;
+  fvec y_i;
+  fvec z_i;
+  fvec x_j;
+  fvec y_j;
+  fvec z_j;
+  fvec nCi;
+  fvec nHi;
+  fvec force_i_x;
+  fvec force_i_y;
+  fvec force_i_z;
+  fvec force_j_x;
+  fvec force_j_y;
+  fvec force_j_z;
+};
+
+/*
+ * Initialize values in aut_frebo_data and perform the calculations
+ * for p_ij.
+ */
+static fvec aut_frebo_pij_pd_2(
+    KernelArgsAIREBOT * _noalias ka,
+    struct aut_frebo_data * _noalias data,
+    int itype, int jtype,
+    ivec vi, ivec vj,
+    fvec rijx, fvec rijy, fvec rijz, fvec rijmag,
+    fvec wij, fvec VA, fvec * sum_N, fvec fij[3]
+) {
+  AtomAIREBOT * _noalias x = ka->x;
+  int * _noalias map = ka->map;
+  flt_t * _noalias nC = ka->nC;
+  flt_t * _noalias nH = ka->nH;
+  fvec x_i, y_i, z_i;
+  fvec x_j, y_j, z_j;
+  x_i = data->x_i;
+  y_i = data->y_i;
+  z_i = data->z_i;
+  x_j = data->x_j;
+  y_j = data->y_j;
+  z_j = data->z_j;
+  fvec invrijm = fvec::recip(rijmag);
+  fvec invrijm2 = invrijm *  invrijm;
+  fvec rcminij = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec rcmaxij = fvec::set1(ka->params.rcmax[itype][jtype]);
+  fvec Nmin = fvec::set1(ka->params.Nmin);
+  fvec Nmax = fvec::set1(ka->params.Nmax);
+  int map_i_scalar = 0;
+  {
+    int i;
+    for (i = 1; i < ka->num_types; i++) {
+      if (ka->map[i])
+        map_i_scalar |= (1 << i);
+    }
+  }
+  ivec map_i = ivec::set1(map_i_scalar);
+  fvec nCi = data->nCi;
+  fvec nHi = data->nHi;
+  fvec Nij = nHi +  nCi -  wij;
+  fvec factor_jtype, factor_not_jtype;
+  if (jtype) {
+    factor_jtype = fvec::set1(1);
+    factor_not_jtype = fvec::set1(0);
+  } else {
+    factor_jtype = fvec::set1(0);
+    factor_not_jtype = fvec::set1(1);
+  }
+  fvec NijC = nCi -  wij *  factor_not_jtype;
+  fvec NijH = nHi -  wij *  factor_jtype;
+  fvec sum_pij = fvec::setzero();
+  fvec sum_dpij_dN = fvec::setzero();
+  fvec dN2[2];
+  ivec offseti = ivec::mask_gather(ivec::setzero(), bvec::full(), vi, 
+				   ka->neigh_rebo.offset, sizeof(int));
+  int buf_len = 0;
+  ivec knum = ivec::mask_gather(ivec::setzero(), bvec::full(), vi, 
+				ka->neigh_rebo.num, sizeof(int));
+  ivec kk = ivec::setzero();
+  bvec active_mask = ivec::cmplt(kk, knum);
+  ivec c_i1 = ivec::set1(1);
+  fvec rho_j = fvec::set1(ka->params.rho[jtype][1]);
+  fvec rho_k0 = fvec::set1(ka->params.rho[0][1]);
+  fvec rho_k1 = fvec::set1(ka->params.rho[1][1]);
+  fvec c_4 = fvec::set1(4);
+  fvec c_2_0 = fvec::set1(2.0);
+  fvec c_m2_0 = fvec::set1(-2.0);
+  fvec c_4_0 = fvec::set1(4.0);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_m0_5 = fvec::set1(-0.5);
+  fvec c_1 = fvec::set1(1);
+  fvec c_m1 = fvec::set1(-1);
+  fvec factor_itype = itype ? c_1 : fvec::setzero();
+  fvec rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+  fvec rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+  fvec rcmin0 = fvec::set1(ka->params.rcmin[itype][0]);
+  fvec rcmin1 = fvec::set1(ka->params.rcmin[itype][1]);
+  fvec result_f_i_x = fvec::setzero();
+  fvec result_f_i_y = fvec::setzero();
+  fvec result_f_i_z = fvec::setzero();
+  fvec result_f_j_x = fvec::setzero();
+  fvec result_f_j_y = fvec::setzero();
+  fvec result_f_j_z = fvec::setzero();
+  *sum_N = fvec::setzero();
+  {
+    while (bvec::test_any_set(active_mask)) {
+      ivec k = ivec::mask_gather(ivec::setzero(), active_mask, kk +  offseti, 
+				 ka->neigh_rebo.entries, sizeof(int));
+      bvec excluded_mask = ivec::cmpeq(k, vj) & active_mask;
+      if (bvec::test_any_set(excluded_mask)) {
+        kk = ivec::mask_add(kk, excluded_mask, kk, c_i1);
+        active_mask = ivec::cmplt(kk, knum);
+        continue;
+      }
+      fvec x_k, y_k, z_k;
+      bvec ktype_mask;
+      aut_loadatoms_vec(x, k, &x_k, &y_k, &z_k, &ktype_mask, ka->map, map_i, 
+			c_i1);
+      fvec rikx = x_i -  x_k;
+      fvec riky = y_i -  y_k;
+      fvec rikz = z_i -  z_k;
+      fvec rikmag = fvec::sqrt(rikx *  rikx +  riky *  riky +  rikz *  rikz);
+      fvec rho_k = fvec::mask_blend(ktype_mask, rho_k0, rho_k1);
+      fvec lamdajik = c_4 *  factor_itype * ( rho_k -  rikmag - ( rho_j -  
+								  rijmag));
+      fvec ex_lam = fvec::exp(lamdajik);
+      fvec rcmax = fvec::mask_blend(ktype_mask, rcmax0, rcmax1);
+      fvec rcmin = fvec::mask_blend(ktype_mask, rcmin0, rcmin1);
+      fvec dwik;
+      fvec wik = aut_Sp_deriv(rikmag, rcmin, rcmax, &dwik);
+      fvec Nki = fvec::gather(k, nC, sizeof(flt_t)) +  
+	fvec::gather(k, nH, sizeof(flt_t)) -  wik;
+      fvec cosjik = (rijx *  rikx +  rijy *  riky +  rijz *  rikz) / 
+	( rijmag *  rikmag);
+      cosjik = fvec::min(c_1, fvec::max(c_m1, cosjik));
+      fvec dgdc, dgdN;
+      fvec g = aut_mask_gSpline_pd_2(ka, active_mask, itype, cosjik, Nij, 
+				     &dgdc, &dgdN);
+      sum_pij = fvec::mask_add(sum_pij, active_mask, sum_pij, wik * g * ex_lam);
+      sum_dpij_dN = fvec::mask_add(sum_dpij_dN, active_mask, sum_dpij_dN, 
+				   wik * ex_lam * dgdN);
+      fvec dcutN;
+      fvec cutN = aut_Sp_deriv(Nki, Nmin, Nmax, &dcutN);
+      *sum_N = fvec::mask_add(*sum_N, active_mask, *sum_N, 
+			      fvec::mask_blend(ktype_mask, c_1, 
+					       fvec::setzero()) * wik * cutN);
+      if (buf_len == BUF_CAP) goto exceed_buffer;
+      data->rikx_buf[buf_len] = rikx;
+      data->riky_buf[buf_len] = riky;
+      data->rikz_buf[buf_len] = rikz;
+      data->rikmag_buf[buf_len] = rikmag;
+      data->cosjik_buf[buf_len] = cosjik;
+      data->ktype_buf[buf_len] = ktype_mask;
+      data->k_buf[buf_len] = k;
+      data->g_buf[buf_len] = g;
+      data->dgdc_buf[buf_len] = dgdc;
+      data->ex_lam_buf[buf_len] = ex_lam;
+      data->wik_buf[buf_len] = wik;
+      data->dwik_buf[buf_len] = dwik;
+      data->mask_buf[buf_len] = active_mask;
+      data->cutN_buf[buf_len] = cutN;
+      data->dcutN_buf[buf_len] = dcutN;
+      buf_len += 1;
+      kk = ivec::mask_add(kk, active_mask, kk, c_i1);
+      active_mask = ivec::cmplt(kk, knum);
+    }
+    data->buf_len = buf_len;
+    fvec PijS = aut_PijSpline(ka, itype, jtype, NijC, NijH, &dN2[0]);
+    fvec pij = fvec::invsqrt(c_1 + sum_pij + PijS);
+    fvec tmp = c_m0_5 * pij * pij * pij;
+    int buf_idx;
+    for (buf_idx = 0; buf_idx < buf_len; buf_idx++) {
+      fvec rikx = data->rikx_buf[buf_idx];
+      fvec riky = data->riky_buf[buf_idx];
+      fvec rikz = data->rikz_buf[buf_idx];
+      fvec rikmag = data->rikmag_buf[buf_idx];
+      fvec cosjik = data->cosjik_buf[buf_idx];
+      bvec ktype_mask = data->ktype_buf[buf_idx];
+      ivec k = data->k_buf[buf_idx];
+      fvec g = data->g_buf[buf_idx];
+      fvec dgdc = data->dgdc_buf[buf_idx];
+      fvec ex_lam = data->ex_lam_buf[buf_idx];
+      fvec wik = data->wik_buf[buf_idx];
+      fvec dwik = data->dwik_buf[buf_idx];
+      bvec mask = data->mask_buf[buf_idx];
+      fvec invrikm = fvec::recip(rikmag);
+      fvec rjkx = rikx -  rijx;
+      fvec rjky = riky -  rijy;
+      fvec rjkz = rikz -  rijz;
+      fvec rjkmag = fvec::sqrt(
+           rjkx *  rjkx +  rjky *  rjky +  rjkz *  rjkz);
+      fvec rijrik = c_2_0 *  rijmag *  rikmag;
+      fvec rr = rijmag *  rijmag -  rikmag *  rikmag;
+      fvec dctdjk = c_m2_0 /  rijrik;
+      fvec dctdik = (rjkmag *  rjkmag -  rr) / ( rijrik *  rikmag *  rikmag);
+      fvec dctdij = (rjkmag *  rjkmag +  rr) / ( rijrik *  rijmag *  rijmag);
+      fvec fi[3], fj[3], fk[3];
+      fvec pref = c_0_5 *  VA *  tmp;
+      fvec tmp20 = pref *  wik *  dgdc *  ex_lam;
+      fj[0] = fj[1] = fj[2] = fvec::setzero();
+      fvec tmpdik = tmp20 *  dctdik;
+      fi[0] = fvec::setzero() -  tmpdik *  rikx;
+      fi[1] = fvec::setzero() -  tmpdik *  riky;
+      fi[2] = fvec::setzero() -  tmpdik *  rikz;
+      fk[0] = tmpdik *  rikx;
+      fk[1] = tmpdik *  riky;
+      fk[2] = tmpdik *  rikz;
+
+      fvec tmpdij = tmp20 *  dctdij;
+      fij[0] = fvec::mask_sub(fij[0], mask, fij[0], tmpdij *  rijx);
+      fij[1] = fvec::mask_sub(fij[1], mask, fij[1], tmpdij *  rijy);
+      fij[2] = fvec::mask_sub(fij[2], mask, fij[2], tmpdij *  rijz);
+
+      fvec tmpdjk = tmp20 *  dctdjk;
+      fi[0] = fi[0] -  tmpdjk *  rjkx;
+      fi[1] = fi[1] -  tmpdjk *  rjky;
+      fi[2] = fi[2] -  tmpdjk *  rjkz;
+      fk[0] = fk[0] +  tmpdjk *  rjkx;
+      fk[1] = fk[1] +  tmpdjk *  rjky;
+      fk[2] = fk[2] +  tmpdjk *  rjkz;
+      fij[0] = fvec::mask_add(fij[0], mask, fij[0], tmpdjk *  rjkx);
+      fij[1] = fvec::mask_add(fij[1], mask, fij[1], tmpdjk *  rjky);
+      fij[2] = fvec::mask_add(fij[2], mask, fij[2], tmpdjk *  rjkz);
+
+      if (itype) {
+        fvec tmp21 = pref *  wik *  g *  ex_lam *  c_4_0;
+        fvec tmp21ij = tmp21 *  invrijm;
+        fij[0] = fvec::mask_sub(fij[0], mask, fij[0], tmp21ij * rijx);
+        fij[1] = fvec::mask_sub(fij[1], mask, fij[1], tmp21ij * rijy);
+        fij[2] = fvec::mask_sub(fij[2], mask, fij[2], tmp21ij * rijz);
+        fvec tmp21ik = tmp21 * invrikm;
+        fi[0] = fi[0] +  tmp21ik *  rikx;
+        fi[1] = fi[1] +  tmp21ik *  riky;
+        fi[2] = fi[2] +  tmp21ik *  rikz;
+        fk[0] = fk[0] -  tmp21ik *  rikx;
+        fk[1] = fk[1] -  tmp21ik *  riky;
+        fk[2] = fk[2] -  tmp21ik *  rikz;
+      }
+
+      // coordination forces
+
+      // dwik forces
+      fvec tmp22 = pref *  dwik *  g *  ex_lam *  invrikm;
+      fi[0] = fi[0] -  tmp22 *  rikx;
+      fi[1] = fi[1] -  tmp22 *  riky;
+      fi[2] = fi[2] -  tmp22 *  rikz;
+      fk[0] = fk[0] +  tmp22 *  rikx;
+      fk[1] = fk[1] +  tmp22 *  riky;
+      fk[2] = fk[2] +  tmp22 *  rikz;
+
+      // PIJ forces
+      fvec dN2ktype = fvec::mask_blend(ktype_mask, dN2[0], dN2[1]);
+      fvec tmp23 = pref *  dN2ktype *  dwik *  invrikm;
+      fi[0] = fi[0] -  tmp23 *  rikx;
+      fi[1] = fi[1] -  tmp23 *  riky;
+      fi[2] = fi[2] -  tmp23 *  rikz;
+      fk[0] = fk[0] +  tmp23 *  rikx;
+      fk[1] = fk[1] +  tmp23 *  riky;
+      fk[2] = fk[2] +  tmp23 *  rikz;
+
+      // dgdN forces
+      fvec tmp24 = pref *  sum_dpij_dN *  dwik *  invrikm;
+      fi[0] = fi[0] -  tmp24 *  rikx;
+      fi[1] = fi[1] -  tmp24 *  riky;
+      fi[2] = fi[2] -  tmp24 *  rikz;
+      fk[0] = fk[0] +  tmp24 *  rikx;
+      fk[1] = fk[1] +  tmp24 *  riky;
+      fk[2] = fk[2] +  tmp24 *  rikz;
+
+      result_f_i_x = fvec::mask_add(result_f_i_x, mask, result_f_i_x, fi[0]);
+      result_f_i_y = fvec::mask_add(result_f_i_y, mask, result_f_i_y, fi[1]);
+      result_f_i_z = fvec::mask_add(result_f_i_z, mask, result_f_i_z, fi[2]);
+      result_f_j_x = fvec::mask_add(result_f_j_x, mask, result_f_j_x, fj[0]);
+      result_f_j_y = fvec::mask_add(result_f_j_y, mask, result_f_j_y, fj[1]);
+      result_f_j_z = fvec::mask_add(result_f_j_z, mask, result_f_j_z, fj[2]);
+
+      data->force_k_x_buf[buf_idx] = fk[0];
+      data->force_k_y_buf[buf_idx] = fk[1];
+      data->force_k_z_buf[buf_idx] = fk[2];
+    }
+    data->force_i_x = result_f_i_x;
+    data->force_i_y = result_f_i_y;
+    data->force_i_z = result_f_i_z;
+    data->force_j_x = result_f_j_x;
+    data->force_j_y = result_f_j_y;
+    data->force_j_z = result_f_j_z;
+    return pij;
+  }
+  exceed_buffer:
+  data->buf_len = -1;
+  return fvec::setzero();
+}
+
+/*
+ * Apply the force values stored iin aut_frebo_data to
+ * the respective neighbors.
+ */
+static void aut_frebo_data_writeback(
+    KernelArgsAIREBOT * _noalias ka, 
+    struct aut_frebo_data * _noalias data) {
+  ResultForceT * _noalias result_f = ka->result_f;
+  flt_t fk_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fk_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fk_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fk_k_buf[ivec::VL] __attribute__((aligned(64)));
+  int buf_idx;
+  for (buf_idx = 0; buf_idx < data->buf_len; buf_idx++) {
+    ivec k = data->k_buf[buf_idx];
+    bvec active_mask = data->mask_buf[buf_idx];
+
+    fvec::store(fk_x_buf, data->force_k_x_buf[buf_idx]);
+    fvec::store(fk_y_buf, data->force_k_y_buf[buf_idx]);
+    fvec::store(fk_z_buf, data->force_k_z_buf[buf_idx]);
+    ivec::store(fk_k_buf, k);
+
+    int lane;
+    for (lane = 0; lane < fvec::VL; lane++) {
+      if (bvec::test_at(active_mask, lane)) {} else continue;
+      int kk = fk_k_buf[lane];
+      result_f[kk].x += fk_x_buf[lane];
+      result_f[kk].y += fk_y_buf[lane];
+      result_f[kk].z += fk_z_buf[lane];
+    }
+  }
+}
+
+static void aut_frebo_N_spline_force(
+     KernelArgsAIREBOT * _noalias ka, 
+     struct aut_frebo_data * _noalias data, int itype, int jtype, ivec vi, 
+     ivec vj, fvec VA, fvec dN, fvec dNconj, fvec Nconj) {
+  ivec c_i1 = ivec::set1(1);
+  fvec c_2 = fvec::set1(2);
+  fvec c_TOL = fvec::set1(TOL);
+  ResultForceT * _noalias result_f = ka->result_f;
+  AtomAIREBOT * _noalias x = ka->x;
+  int * _noalias map = ka->map;
+  flt_t * _noalias nC = ka->nC;
+  flt_t * _noalias nH = ka->nH;
+  fvec x_i, y_i, z_i;
+  x_i = data->x_i;
+  y_i = data->y_i;
+  z_i = data->z_i;
+  fvec Nmin = fvec::set1(ka->params.Nmin);
+  fvec Nmax = fvec::set1(ka->params.Nmax);
+  int map_i_scalar = 0;
+  {
+    int i;
+    for (i = 1; i < ka->num_types; i++) {
+      if (ka->map[i])
+        map_i_scalar |= (1 << i);
+    }
+  }
+  ivec map_i = ivec::set1(map_i_scalar);
+  fvec dN2[2];
+  ivec kk = ivec::setzero();
+  fvec rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+  fvec rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+  fvec rcmin0 = fvec::set1(ka->params.rcmin[itype][0]);
+  fvec rcmin1 = fvec::set1(ka->params.rcmin[itype][1]);
+  fvec result_f_i_x = fvec::setzero();
+  fvec result_f_i_y = fvec::setzero();
+  fvec result_f_i_z = fvec::setzero();
+  int buf_idx;
+  for (buf_idx = 0; buf_idx < data->buf_len; buf_idx++) {
+    ivec k = data->k_buf[buf_idx];
+    bvec active_mask = data->mask_buf[buf_idx];
+    fvec rikx = data->rikx_buf[buf_idx];
+    fvec riky = data->riky_buf[buf_idx];
+    fvec rikz = data->rikz_buf[buf_idx];
+    fvec rikmag = data->rikmag_buf[buf_idx];
+    bvec ktype_mask = data->ktype_buf[buf_idx];
+
+    fvec dwik = data->dwik_buf[buf_idx];
+    fvec wik = data->wik_buf[buf_idx];
+
+    fvec dNki = data->dcutN_buf[buf_idx];
+    fvec SpN = data->cutN_buf[buf_idx];
+
+    fvec invrikmag = fvec::recip(rikmag);
+    fvec pref = VA *  dwik *  invrikmag;
+    fvec fdN = dN *  pref;
+    fvec fdNconj = pref *  SpN *  c_2 *  dNconj *  Nconj;
+    fvec ffactor = fdN;
+    bvec ktype_is_C = ~ ktype_mask;
+    ffactor = fvec::mask_add(ffactor, ktype_is_C, ffactor,  fdNconj);
+
+    fvec fkx = ffactor *  rikx;
+    fvec fky = ffactor *  riky;
+    fvec fkz = ffactor *  rikz;
+
+    data->force_k_x_buf[buf_idx] = data->force_k_x_buf[buf_idx] +  fkx;
+    data->force_k_y_buf[buf_idx] = data->force_k_y_buf[buf_idx] +  fky;
+    data->force_k_z_buf[buf_idx] = data->force_k_z_buf[buf_idx] +  fkz;
+
+    result_f_i_x = fvec::mask_sub(result_f_i_x, active_mask, result_f_i_x, fkx);
+    result_f_i_y = fvec::mask_sub(result_f_i_y, active_mask, result_f_i_y, fky);
+    result_f_i_z = fvec::mask_sub(result_f_i_z, active_mask, result_f_i_z, fkz);
+
+    bvec need_k_neighs = fvec::mask_cmpnle(active_mask, fvec::abs(dNki), c_TOL)
+      & ktype_is_C;
+    if (bvec::test_any_set(need_k_neighs)) {
+      int lane;
+      for (lane = 0; lane < fvec::VL; lane++) {
+        if (! bvec::test_at(need_k_neighs, lane)) continue;
+        int kk = ivec::at(k, lane);
+        int k = kk;
+        int ktype = map[x[k].w];
+        int i = ivec::at(vi, lane);
+        fvec oldVA = VA;
+        double VA = fvec::at(oldVA, lane);
+        fvec oldwik = wik;
+        double wik = fvec::at(oldwik, lane);
+        fvec olddNconj = dNconj;
+        double dNconj = fvec::at(olddNconj, lane);
+        fvec oldNconj = Nconj;
+        double Nconj = fvec::at(oldNconj, lane);
+        fvec olddNki = dNki;
+        double dNki = fvec::at(olddNki, lane);
+        int * neighs_k = ka->neigh_rebo.entries + ka->neigh_rebo.offset[k];
+        int nnum = ka->neigh_rebo.num[k];
+        int nn;
+        for (nn = 0; nn < nnum; nn++) {
+          int n = neighs_k[nn];
+          if (n == i) continue;
+          double rknx = x[k].x - x[n].x;
+          double rkny = x[k].y - x[n].y;
+          double rknz = x[k].z - x[n].z;
+          double rknmag = sqrt(rknx * rknx + rkny * rkny + rknz * rknz);
+          int ntype = map[x[n].w];
+          double rcminkn = ka->params.rcmin[ktype][ntype];
+          double rcmaxkn = ka->params.rcmax[ktype][ntype];
+          double dwkn;
+          Sp(rknmag, rcminkn, rcmaxkn, &dwkn);
+          double ffactor = VA * dNconj * 2 * Nconj * wik * dNki * dwkn / rknmag;
+          result_f[k].x -= ffactor * rknx;
+          result_f[k].y -= ffactor * rkny;
+          result_f[k].z -= ffactor * rknz;
+          result_f[n].x += ffactor * rknx;
+          result_f[n].y += ffactor * rkny;
+          result_f[n].z += ffactor * rknz;
+        }
+      }
+    }
+  }
+  data->force_i_x = data->force_i_x +  result_f_i_x;
+  data->force_i_y = data->force_i_y +  result_f_i_y;
+  data->force_i_z = data->force_i_z +  result_f_i_z;
+}
+
+static fvec aut_frebo_pi_rc_pd(KernelArgsAIREBOT * ka, int itype,
+			       int jtype, fvec Nij, fvec Nji, fvec Nijconj, 
+			       fvec * dN3) {
+  flt_t ret[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN3ret[3][fvec::VL] __attribute__((aligned(64)));
+  int i;
+  for (i = 0; i < fvec::VL; i++) {
+    flt_t dN3tmp[3];
+    ret[i] = frebo_pi_rc(ka, itype, jtype, fvec::at(Nij, i), fvec::at(Nji, i), 
+			 fvec::at(Nijconj, i), &dN3tmp[0]);
+    dN3ret[0][i] = dN3tmp[0];
+    dN3ret[1][i] = dN3tmp[1];
+    dN3ret[2][i] = dN3tmp[2];
+  }
+  dN3[0] = fvec::load(&dN3ret[0][0]);
+  dN3[1] = fvec::load(&dN3ret[1][0]);
+  dN3[2] = fvec::load(&dN3ret[2][0]);
+  return fvec::load(&ret[0]);
+}
+
+static fvec aut_frebo_Tij(KernelArgsAIREBOT * ka, int itype, 
+			  int jtype, fvec Nij, fvec Nji, fvec Nijconj, 
+			  fvec * dN3) {
+  flt_t ret[fvec::VL] __attribute__((aligned(64)));
+  flt_t dN3ret[3][fvec::VL] __attribute__((aligned(64)));
+  int i;
+  for (i = 0; i < fvec::VL; i++) {
+    flt_t dN3tmp[3];
+    ret[i] = frebo_Tij(ka, itype, jtype, fvec::at(Nij, i), fvec::at(Nji, i), 
+		       fvec::at(Nijconj, i), &dN3tmp[0]);
+    dN3ret[0][i] = dN3tmp[0];
+    dN3ret[1][i] = dN3tmp[1];
+    dN3ret[2][i] = dN3tmp[2];
+  }
+  dN3[0] = fvec::load(&dN3ret[0][0]);
+  dN3[1] = fvec::load(&dN3ret[1][0]);
+  dN3[2] = fvec::load(&dN3ret[2][0]);
+  return fvec::load(&ret[0]);
+}
+
+static fvec aut_frebo_sum_omega(
+    KernelArgsAIREBOT * _noalias ka,
+    struct aut_frebo_data * _noalias i_data,
+    struct aut_frebo_data * _noalias j_data,
+    int itype, int jtype,
+    ivec vi, ivec vj,
+    fvec r23x, fvec r23y, fvec r23z, fvec r23mag,
+    fvec VA, fvec fij[3]
+) {
+  fvec c_1 = fvec::set1(1);
+  fvec c_m1 = fvec::set1(-1);
+  fvec c_2 = fvec::set1(2);
+  fvec c_m2 = fvec::set1(-2);
+  fvec sum_omega = fvec::setzero();
+  fvec thmin = fvec::set1(ka->params.thmin);
+  fvec thmax = fvec::set1(ka->params.thmax);
+  // 2 == i, 3 == j
+  fvec r32x = fvec::setzero() -  r23x;
+  fvec r32y = fvec::setzero() -  r23y;
+  fvec r32z = fvec::setzero() -  r23z;
+  int buf_idx_i, buf_idx_j;
+  for (buf_idx_i = 0; buf_idx_i < i_data->buf_len; buf_idx_i++) {
+    // a1 == k == buf_idx_i
+    bvec mask_start = i_data->mask_buf[buf_idx_i];
+    fvec r21x = i_data->rikx_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21y = i_data->riky_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21z = i_data->rikz_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21mag = i_data->rikmag_buf[buf_idx_i];
+    // TODO use buffered cosjik
+    fvec cos321 = (
+        r23x *  r21x +  r23y *  r21y +  r23z *  r21z) / ( r23mag *  r21mag);
+    cos321 = fvec::min(c_1, fvec::max(c_m1, cos321));
+    fvec sin321 = fvec::sqrt(c_1 -  cos321 *  cos321);
+    bvec mask_outer = fvec::cmpneq(fvec::setzero(), sin321) & mask_start;
+    // add "continue"
+    fvec sink2i = fvec::mask_recip(fvec::undefined(), mask_outer, 
+				   sin321 * sin321);
+    fvec rik2i = fvec::mask_recip(fvec::undefined(), mask_outer, 
+				  r21mag * r21mag);
+    fvec rr = r23mag *  r23mag -  r21mag *  r21mag;
+    fvec r31x = r21x -  r23x;
+    fvec r31y = r21y -  r23y;
+    fvec r31z = r21z -  r23z;
+    fvec r31mag2 = r31x *  r31x +  r31y *  r31y +  r31z *  r31z;
+    fvec rijrik = c_2 *  r23mag *  r21mag;
+    fvec r21mag2 = r21mag *  r21mag;
+    fvec dctik = fvec::mask_div(fvec::undefined(), mask_outer, r31mag2 -  rr, 
+				rijrik *  r21mag2);
+    fvec dctij = fvec::mask_div(fvec::undefined(), mask_outer, r31mag2 +  rr, 
+				rijrik *  r23mag *  r23mag);
+    fvec dctjk = fvec::mask_div(fvec::undefined(), mask_outer, c_m2, rijrik);
+    fvec dw21 = i_data->dwik_buf[buf_idx_i];
+    fvec w21 = i_data->wik_buf[buf_idx_i];
+    fvec dtsjik;
+    fvec tspjik = aut_Sp2_deriv(cos321, thmin, thmax, &dtsjik);
+    dtsjik = fvec::setzero() -  dtsjik; // todo replace by appropriate xor.
+    ivec k = i_data->k_buf[buf_idx_i];
+    for (buf_idx_j = 0; buf_idx_j < j_data->buf_len; buf_idx_j++) {
+      // check l == k in second loop.
+      // l == a4 == buf_idx_j
+      ivec l = j_data->k_buf[buf_idx_j];
+      bvec mask_inner_0 = ivec::mask_cmpneq(mask_outer, k, l) & 
+	j_data->mask_buf[buf_idx_j];
+      // add "continue"
+      fvec r34x = j_data->rikx_buf[buf_idx_j];
+      fvec r34y = j_data->riky_buf[buf_idx_j];
+      fvec r34z = j_data->rikz_buf[buf_idx_j];
+      fvec r34mag = j_data->rikmag_buf[buf_idx_j];
+      fvec cos234 = fvec::mask_div(fvec::undefined(), mask_inner_0, 
+				   r32x * r34x + r32y * r34y + r32z * r34z, 
+				   r23mag * r34mag);
+      cos234 = fvec::min(c_1, fvec::max(c_m1, cos234));
+      fvec sin234 = fvec::mask_sqrt(fvec::undefined(), mask_inner_0, 
+				    c_1 - cos234 * cos234);
+      bvec mask_inner_1 = fvec::mask_cmpneq(mask_inner_0, sin234, 
+					    fvec::setzero());
+      // add "continue"
+      fvec sinl2i = fvec::mask_recip(fvec::undefined(), mask_inner_1, 
+				     sin234 * sin234);
+      fvec rjl2i = fvec::mask_recip(fvec::undefined(), mask_inner_1, 
+				    r34mag * r34mag);
+      fvec dw34 = j_data->dwik_buf[buf_idx_j];
+      fvec w34 = j_data->wik_buf[buf_idx_j];
+      fvec rr = r23mag *  r23mag - r34mag * r34mag;
+      fvec r24x = r23x +  r34x;
+      fvec r24y = r23y +  r34y;
+      fvec r24z = r23z +  r34z;
+      fvec r242 = r24x *  r24x +  r24y *  r24y +  r24z *  r24z;
+      fvec rijrjl = c_2 *  r23mag *  r34mag;
+      fvec rjl2 = r34mag *  r34mag;
+      fvec dctjl = fvec::mask_div(fvec::undefined(), mask_inner_1, r242 -  rr, 
+				  rijrjl *  rjl2);
+      fvec dctji = fvec::mask_div(fvec::undefined(), mask_inner_1, r242 +  rr, 
+				  rijrjl *  r23mag *  r23mag);
+      fvec dctil = fvec::mask_div(fvec::undefined(), mask_inner_1, c_m2, 
+				  rijrjl);
+      fvec dtsijl;
+      fvec tspijl = aut_Sp2_deriv(cos234, thmin, thmax, &dtsijl);
+      dtsijl = fvec::setzero() -  dtsijl;
+      fvec prefactor = VA;
+
+      fvec cross321x = r32y *  r21z -  r32z *  r21y;
+      fvec cross321y = r32z *  r21x -  r32x *  r21z;
+      fvec cross321z = r32x *  r21y -  r32y *  r21x;
+      fvec cross234x = r23y *  r34z -  r23z *  r34y;
+      fvec cross234y = r23z *  r34x -  r23x *  r34z;
+      fvec cross234z = r23x *  r34y -  r23y *  r34x;
+
+      fvec cwnum = cross321x * cross234x + cross321y * cross234y + cross321z *
+	cross234z;
+      fvec cwnom = r21mag * r34mag * r23mag * r23mag * sin321 * sin234;
+      fvec om1234 = fvec::mask_div(fvec::undefined(), mask_inner_1, cwnum, 
+				   cwnom);
+      fvec cw = om1234;
+      fvec sum_omega_contrib = (c_1 -  om1234 *  om1234) *  w21 *  w34 *
+	(c_1 -  tspjik) * ( c_1 -  tspijl);
+      sum_omega = fvec::mask_add(sum_omega, mask_inner_1, sum_omega, 
+				 sum_omega_contrib);
+      fvec dt1dik = rik2i -  dctik *  sink2i *  cos321;
+      fvec dt1djk = fvec::setzero() -  dctjk *  sink2i *  cos321;
+      fvec dt1djl = rjl2i -  dctjl *  sinl2i *  cos234;
+      fvec dt1dil = fvec::setzero() -  dctil *  sinl2i *  cos234;
+      fvec dt1dij =   fvec::mask_div(fvec::undefined(), mask_inner_1, c_2, 
+				     r23mag * r23mag) - 
+	dctij * sink2i * cos321 -  dctji *  sinl2i *  cos234;
+
+      fvec dt2dikx = r23y *  cross234z -  r23z *  cross234y;
+      fvec dt2diky = r23z *  cross234x -  r23x *  cross234z;
+      fvec dt2dikz = r23x *  cross234y -  r23y *  cross234x;
+
+      fvec dt2djlx = r23z *  cross321y -  r23y *  cross321z;
+      fvec dt2djly = r23x *  cross321z -  r23z *  cross321x;
+      fvec dt2djlz = r23y *  cross321x -  r23x *  cross321y;
+
+      fvec dt2dijx = r21z *  cross234y +  r34y *  cross321z -
+	( r34z *  cross321y +  r21y *  cross234z);
+      fvec dt2dijy = r21x *  cross234z +  r34z *  cross321x -
+	( r34x *  cross321z +  r21z *  cross234x);
+      fvec dt2dijz = r21y *  cross234x +  r34x *  cross321y -
+	( r34y *  cross321x +  r21x *  cross234y);
+
+      fvec aa = prefactor *  c_2 *  fvec::mask_div(fvec::undefined(), 
+						   mask_inner_1, cw, cwnom) *
+	w21 *  w34 *  (c_1 -  tspjik) * ( c_1 -  tspijl);
+      fvec aaa1 = (fvec::setzero() - prefactor) * (c_1 - om1234 * om1234) *
+	(c_1 - tspjik) * (c_1 - tspijl);
+      fvec aaa2 = (fvec::setzero() -  prefactor) * (c_1 -  om1234 *  om1234) *
+	w21 * w34;
+      fvec at2 = aa * cwnum;
+
+      fvec fcijpc = aaa2 * dtsjik * dctij * (c_1 - tspijl) +  aaa2 * dtsijl * 
+	dctji * (c_1 - tspjik) - dt1dij * at2;
+      fvec fcikpc =  aaa2 * dtsjik * dctik * (c_1 - tspijl) - dt1dik * at2;
+      fvec fcjlpc =  aaa2 * dtsijl * dctjl * (c_1 - tspjik) - dt1djl * at2;
+      fvec fcjkpc =  aaa2 * dtsjik * dctjk * (c_1 - tspijl) - dt1djk * at2;
+      fvec fcilpc =  aaa2 * dtsijl * dctil * (c_1 - tspjik) - dt1dil * at2;
+
+      fvec F23x = fcijpc *  r23x +  aa *  dt2dijx;
+      fvec F23y = fcijpc *  r23y +  aa *  dt2dijy;
+      fvec F23z = fcijpc *  r23z +  aa *  dt2dijz;
+
+      fvec F12x = fcikpc *  r21x +  aa *  dt2dikx;
+      fvec F12y = fcikpc *  r21y +  aa *  dt2diky;
+      fvec F12z = fcikpc *  r21z +  aa *  dt2dikz;
+
+      fvec F34x = fcjlpc *  r34x +  aa *  dt2djlx;
+      fvec F34y = fcjlpc *  r34y +  aa *  dt2djly;
+      fvec F34z = fcjlpc *  r34z +  aa *  dt2djlz;
+
+      fvec F31x = fcjkpc *  r31x;
+      fvec F31y = fcjkpc *  r31y;
+      fvec F31z = fcjkpc *  r31z;
+
+      fvec F24x = fcilpc *  r24x;
+      fvec F24y = fcilpc *  r24y;
+      fvec F24z = fcilpc *  r24z;
+
+      fvec f1x = fvec::setzero() - ( F12x +  F31x);
+      fvec f1y = fvec::setzero() - ( F12y +  F31y);
+      fvec f1z = fvec::setzero() - ( F12z +  F31z);
+      fvec f2x = F12x +  F31x;
+      fvec f2y = F12y +  F31y;
+      fvec f2z = F12z +  F31z;
+      fvec f3x = F34x +  F24x;
+      fvec f3y = F34y +  F24y;
+      fvec f3z = F34z +  F24z;
+      fvec f4x = fvec::setzero() - ( F34x +  F24x);
+      fvec f4y = fvec::setzero() - ( F34y +  F24y);
+      fvec f4z = fvec::setzero() - ( F34z +  F24z);
+
+      fij[0] = fvec::mask_add(fij[0], mask_inner_1, fij[0],
+          F23x +  F24x -  F31x);
+      fij[1] = fvec::mask_add(fij[1], mask_inner_1, fij[1],
+          F23y +  F24y -  F31y);
+      fij[2] = fvec::mask_add(fij[2], mask_inner_1, fij[2],
+          F23z +  F24z -  F31z);
+
+      fvec tmp20 = VA * (c_1 - om1234 * om1234) * (c_1 - tspjik) * 
+	(c_1 - tspijl) * dw21 * w34 * fvec::mask_recip(fvec::undefined(), 
+						       mask_inner_1, r21mag);
+      f2x = f2x -  tmp20 *  r21x;
+      f2y = f2y -  tmp20 *  r21y;
+      f2z = f2z -  tmp20 *  r21z;
+      f1x = f1x +  tmp20 *  r21x;
+      f1y = f1y +  tmp20 *  r21y;
+      f1z = f1z +  tmp20 *  r21z;
+
+      fvec tmp21 = VA * (c_1 - om1234 * om1234) * (c_1 - tspjik) * 
+	(c_1 - tspijl) * w21 * dw34 * fvec::mask_recip(fvec::undefined(), 
+						       mask_inner_1, r34mag);
+      f3x = f3x -  tmp21 *  r34x;
+      f3y = f3y -  tmp21 *  r34y;
+      f3z = f3z -  tmp21 *  r34z;
+      f4x = f4x +  tmp21 *  r34x;
+      f4y = f4y +  tmp21 *  r34y;
+      f4z = f4z +  tmp21 *  r34z;
+
+      // 1 == buf_idx_i, 2 == i, 3 == j, 4 == buf_idx_j
+      i_data->force_k_x_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_x_buf[buf_idx_i], 
+		       mask_inner_1, i_data->force_k_x_buf[buf_idx_i], f1x);
+      i_data->force_k_y_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_y_buf[buf_idx_i], mask_inner_1, 
+		       i_data->force_k_y_buf[buf_idx_i], f1y);
+      i_data->force_k_z_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_z_buf[buf_idx_i], mask_inner_1, 
+		       i_data->force_k_z_buf[buf_idx_i], f1z);
+      i_data->force_i_x = 
+	fvec::mask_add(i_data->force_i_x, mask_inner_1, i_data->force_i_x, f2x);
+      i_data->force_i_y = 
+	fvec::mask_add(i_data->force_i_y, mask_inner_1, i_data->force_i_y, f2y);
+      i_data->force_i_z = 
+	fvec::mask_add(i_data->force_i_z, mask_inner_1, i_data->force_i_z, f2z);
+      j_data->force_i_x = 
+	fvec::mask_add(j_data->force_i_x, mask_inner_1, j_data->force_i_x, f3x);
+      j_data->force_i_y = 
+	fvec::mask_add(j_data->force_i_y, mask_inner_1, j_data->force_i_y, f3y);
+      j_data->force_i_z = 
+	fvec::mask_add(j_data->force_i_z, mask_inner_1, j_data->force_i_z, f3z);
+      j_data->force_k_x_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_x_buf[buf_idx_j], mask_inner_1, 
+		       j_data->force_k_x_buf[buf_idx_j], f4x);
+      j_data->force_k_y_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_y_buf[buf_idx_j], mask_inner_1, 
+		       j_data->force_k_y_buf[buf_idx_j], f4y);
+      j_data->force_k_z_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_z_buf[buf_idx_j], mask_inner_1, 
+		       j_data->force_k_z_buf[buf_idx_j], f4z);
+    }
+  }
+  return sum_omega;
+}
+
+static fvec aut_frebo_pi_dh(
+    KernelArgsAIREBOT * _noalias ka,
+    struct aut_frebo_data * _noalias i_data,
+    struct aut_frebo_data * _noalias j_data,
+    int itype, int jtype, ivec vi, ivec vj,
+    fvec r23x, fvec r23y, fvec r23z, fvec r23mag,
+    fvec VA,
+    fvec Nij, fvec Nji, fvec Nijconj, fvec NconjtmpI, fvec NconjtmpJ,
+    fvec fij[3]
+) {
+  fvec c_TOL = fvec::set1(TOL);
+  fvec dN3[3];
+  fvec Tij = aut_frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, &dN3[0]);
+  bvec TijgtTOLmask = fvec::cmpnle(fvec::abs(Tij), c_TOL);
+  fvec sum_omega = fvec::setzero();
+  if (bvec::test_any_set(TijgtTOLmask)) {
+    sum_omega = aut_frebo_sum_omega(
+        ka, i_data, j_data, itype, jtype, vi, vj,
+        r23x, r23y, r23z, r23mag, VA *  Tij, fij);
+    sum_omega = fvec::mask_blend(TijgtTOLmask, fvec::setzero(), sum_omega);
+    aut_frebo_N_spline_force(ka, i_data, itype, jtype, vi, vj, VA * sum_omega,
+			     dN3[0], dN3[2], NconjtmpI);
+    aut_frebo_N_spline_force(ka, j_data, jtype, itype, vj, vi, VA * sum_omega,
+			     dN3[1], dN3[2], NconjtmpJ);
+  }
+  return Tij *  sum_omega;
+}
+
+/*
+ We can reuse the aut_frebo_data buffers here to do this calculation very 
+ cheaply.
+*/
+static void aut_torsion_vec(
+    KernelArgsAIREBOT * ka,
+    struct aut_frebo_data * i_data,
+    struct aut_frebo_data * j_data,
+    ivec i, ivec j, fvec wij, fvec dwij
+) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  flt_t (*epsilonT)[2] = ka->params.epsilonT;
+  fvec epsilonT00 = fvec::set1(epsilonT[0][0]);
+  fvec epsilonT01 = fvec::set1(epsilonT[0][1]);
+  fvec epsilonT10 = fvec::set1(epsilonT[1][0]);
+  fvec epsilonT11 = fvec::set1(epsilonT[1][1]);
+  fvec thmin = fvec::set1(ka->params.thmin);
+  fvec thmax = fvec::set1(ka->params.thmax);
+
+  const fvec c_1_0 = fvec::set1(1.0);
+  const fvec c_0_5 = fvec::set1(0.5);
+  const fvec c_0_1 = fvec::set1(0.1);
+  const fvec c_2_0 = fvec::set1(2.0);
+  const fvec c_2_5 = fvec::set1(2.5);
+  const fvec c_256_405 = fvec::set1(256.0/405.0);
+
+  fvec del32x = j_data->x_i -  i_data->x_i;
+  fvec del32y = j_data->y_i -  i_data->y_i;
+  fvec del32z = j_data->z_i -  i_data->z_i;
+  fvec rsq = del32x * del32x +  del32y * del32y +  del32z * del32z;
+  fvec r32 = fvec::sqrt(rsq);
+  fvec del23x = fvec::setzero() -  del32x;
+  fvec del23y = fvec::setzero() -  del32y;
+  fvec del23z = fvec::setzero() -  del32z;
+  fvec r23 = r32;
+  fvec w23 = wij;
+  fvec dw23 = dwij;
+
+  for (int buf_idx_i = 0; buf_idx_i < i_data->buf_len; buf_idx_i++) {
+    bvec mask_start = i_data->mask_buf[buf_idx_i];
+    fvec del21x = i_data->rikx_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec del21y = i_data->riky_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec del21z = i_data->rikz_buf[buf_idx_i]; // a2 - a1 -> i - k
+    fvec r21 = i_data->rikmag_buf[buf_idx_i];
+    fvec cos321 = i_data->cosjik_buf[buf_idx_i];
+    fvec sin321 = fvec::sqrt(c_1_0 -  cos321 *  cos321);
+    // strictly equivalent to sin321 < TOL
+    mask_start = fvec::mask_cmpneq(mask_start, fvec::setzero(), sin321);
+    if (! bvec::test_any_set(mask_start)) continue;
+
+    fvec deljkx = del21x -  del23x;
+    fvec deljky = del21y -  del23y;
+    fvec deljkz = del21z -  del23z;
+    fvec rjk2 = deljkx * deljkx +  deljky * deljky + deljkz * deljkz;
+    fvec rjk = fvec::sqrt(rjk2);
+    fvec rik2 = r21 *  r21;
+    fvec w21 = i_data->wik_buf[buf_idx_i];
+    fvec dw21 = i_data->dwik_buf[buf_idx_i];
+
+    fvec rij = r32;
+    fvec rik = r21;
+    fvec rij2 = r32 *  r32;
+    fvec dtsjik;
+    fvec tspjik = aut_Sp2_deriv(cos321, thmin, thmax, &dtsjik);
+    dtsjik = fvec::setzero() -  dtsjik;
+
+    bvec ktype_mask = i_data->ktype_buf[buf_idx_i];
+    fvec epsilonT0 = fvec::mask_blend(ktype_mask, epsilonT00, epsilonT10);
+    fvec epsilonT1 = fvec::mask_blend(ktype_mask, epsilonT01, epsilonT11);
+
+    ivec k = i_data->k_buf[buf_idx_i];
+    for (int buf_idx_j = 0; buf_idx_j < j_data->buf_len; buf_idx_j++) {
+      ivec l = j_data->k_buf[buf_idx_j];
+      bvec mask_inner_0 = ivec::mask_cmpneq(mask_start, k, l) & 
+	j_data->mask_buf[buf_idx_j];
+      if (! bvec::test_any_set(mask_inner_0)) continue;
+      fvec del34x = j_data->rikx_buf[buf_idx_j];
+      fvec del34y = j_data->riky_buf[buf_idx_j];
+      fvec del34z = j_data->rikz_buf[buf_idx_j];
+      fvec r34 = j_data->rikmag_buf[buf_idx_j];
+      bvec ltype_mask = j_data->ktype_buf[buf_idx_j];
+      fvec cos234 = j_data->cosjik_buf[buf_idx_j];
+      fvec sin234 = fvec::sqrt(c_1_0 -  cos234 *  cos234);
+      // strictly equivalent to sin234 < TOL
+      mask_inner_0 = fvec::mask_cmpneq(mask_inner_0, sin234, fvec::setzero());
+      if (! bvec::test_any_set(mask_inner_0)) continue;
+      fvec dw34 = j_data->dwik_buf[buf_idx_j];
+      fvec w34 = j_data->wik_buf[buf_idx_j];
+      fvec delilx = del23x +  del34x;
+      fvec delily = del23y +  del34y;
+      fvec delilz = del23z +  del34z;
+      fvec ril2 = delilx * delilx +  delily * delily + delilz * delilz;
+      fvec ril = fvec::sqrt(ril2);
+      fvec rjl2 = r34 *  r34;
+
+      fvec rjl = r34;
+      fvec dtsijl;
+      fvec tspijl = aut_Sp2_deriv(cos234, thmin, thmax, &dtsijl);
+      dtsijl = fvec::setzero() -  dtsijl;
+      fvec cross321x = del32y * del21z - del32z * del21y;
+      fvec cross321y = del32z * del21x - del32x * del21z;
+      fvec cross321z = del32x * del21y - del32y * del21x;
+      fvec cross321mag = fvec::sqrt(cross321x * cross321x + 
+				    cross321y * cross321y + 
+				    cross321z * cross321z);
+      fvec cross234x = del23y * del34z - del23z * del34y;
+      fvec cross234y = del23z * del34x - del23x * del34z;
+      fvec cross234z = del23x * del34y - del23y * del34x;
+      fvec cross234mag = fvec::sqrt(cross234x * cross234x + 
+				    cross234y * cross234y + 
+				    cross234z * cross234z);
+      fvec cwnum = cross321x * cross234x + cross321y * cross234y + 
+	cross321z * cross234z;
+      fvec cwnom = r21 * r34 * r32 * r32 * sin321 * sin234;
+      fvec cw = cwnum /  cwnom;
+
+      fvec cw2 = c_0_5 * ( c_1_0 - cw);
+      fvec ekijl = fvec::mask_blend(ltype_mask, epsilonT0, epsilonT1);
+      fvec Ec = c_256_405 * ekijl;
+      fvec cw2_5 = cw2 *  cw2 *  cw2 *  cw2 *  cw2;
+      fvec Vtors = Ec *  cw2_5 -  ekijl *  c_0_1;
+
+      fvec evdwl = Vtors * w21 * w23 * w34 * (c_1_0-tspjik) * (c_1_0-tspijl);
+      ka->result_eng += fvec::mask_reduce_add(mask_inner_0, evdwl);
+
+      fvec dndijx  = cross234y * del21z - cross234z * del21y;
+      fvec dndijy  = cross234z * del21x - cross234x * del21z;
+      fvec dndijz  = cross234x * del21y - cross234y * del21x;
+
+      fvec tmpvecx = del34y * cross321z - del34z * cross321y;
+      fvec tmpvecy = del34z * cross321x - del34x * cross321z;
+      fvec tmpvecz = del34x * cross321y - del34y * cross321x;
+
+      dndijx = dndijx + tmpvecx;
+      dndijy = dndijy + tmpvecy;
+      dndijz = dndijz + tmpvecz;
+
+      fvec dndikx = del23y * cross234z - del23z * cross234y;
+      fvec dndiky = del23z * cross234x - del23x * cross234z;
+      fvec dndikz = del23x * cross234y - del23y * cross234x;
+
+      fvec dndjlx = cross321y * del23z - cross321z * del23y;
+      fvec dndjly = cross321z * del23x - cross321x * del23z;
+      fvec dndjlz = cross321x * del23y - cross321y * del23x;
+
+      fvec r23sq = r23 *  r23;
+      fvec r21sq = r21 *  r21;
+      fvec r34sq = r34 *  r34;
+      fvec rjksq = rjk *  rjk;
+      fvec rilsq = ril *  ril;
+      fvec dcidij = (r23sq -  r21sq +  rjksq) / ( c_2_0 *  r23sq *  r21);
+      fvec dcidik = (r21sq -  r23sq +  rjksq) / ( c_2_0 *  r21sq *  r23);
+      fvec dcidjk = fvec::setzero() -  rjk / ( r23 *  r21);
+      fvec dcjdji = (r23sq -  r34sq +  rilsq) / ( c_2_0 *  r23sq *  r34);
+      fvec dcjdjl = (r34sq -  r23sq +  rilsq) / ( c_2_0 *  r34sq *  r23);
+      fvec dcjdil = fvec::setzero() -  ril / ( r23 *  r34);
+
+      fvec dsidij = fvec::setzero() -  cos321 / sin321 * dcidij;
+      fvec dsidik = fvec::setzero() -  cos321 / sin321 * dcidik;
+      fvec dsidjk = fvec::setzero() -  cos321 / sin321 * dcidjk;
+
+      fvec dsjdji = fvec::setzero() -  cos234 / sin234 * dcjdji;
+      fvec dsjdjl = fvec::setzero() -  cos234 / sin234 * dcjdjl;
+      fvec dsjdil = fvec::setzero() -  cos234 / sin234 * dcjdil;
+
+      fvec dxidij = r21 * sin321 + r23 * r21 * dsidij;
+      fvec dxidik = r23 * sin321 + r23 * r21 * dsidik;
+      fvec dxidjk = r23 * r21 * dsidjk;
+
+      fvec dxjdji = r34 * sin234 + r23 * r34 * dsjdji;
+      fvec dxjdjl = r23 * sin234 + r23 * r34 * dsjdjl;
+      fvec dxjdil = r23 * r34 * dsjdil;
+
+      fvec ddndij = dxidij * cross234mag + cross321mag * dxjdji;
+      fvec ddndik = dxidik * cross234mag;
+      fvec ddndjk = dxidjk * cross234mag;
+      fvec ddndjl = cross321mag * dxjdjl;
+      fvec ddndil = cross321mag * dxjdil;
+      fvec dcwddn = fvec::setzero() -  cwnum / ( cwnom * cwnom);
+      fvec dcwdn = fvec::recip(cwnom);
+      fvec cw2_4 = cw2 *  cw2 *  cw2 *  cw2;
+      fvec dvpdcw = c_2_5 * Ec * cw2_4 * w23 * w21 * w34 * (c_1_0 - tspjik) *
+	(c_1_0 - tspijl);
+
+      fvec Ftmpx = dvpdcw * (dcwdn * dndijx + dcwddn * ddndij * del23x / r23);
+      fvec Ftmpy = dvpdcw * (dcwdn * dndijy + dcwddn * ddndij * del23y / r23);
+      fvec Ftmpz = dvpdcw * (dcwdn * dndijz + dcwddn * ddndij * del23z / r23);
+      fvec fix = Ftmpx;
+      fvec fiy = Ftmpy;
+      fvec fiz = Ftmpz;
+      fvec fjx = fvec::setzero() - Ftmpx;
+      fvec fjy = fvec::setzero() - Ftmpy;
+      fvec fjz = fvec::setzero() - Ftmpz;
+
+      Ftmpx = dvpdcw * (dcwdn * dndikx + dcwddn * ddndik * del21x / r21);
+      Ftmpy = dvpdcw * (dcwdn * dndiky + dcwddn * ddndik * del21y / r21);
+      Ftmpz = dvpdcw * (dcwdn * dndikz + dcwddn * ddndik * del21z / r21);
+      fix = fix +  Ftmpx;
+      fiy = fiy +  Ftmpy;
+      fiz = fiz +  Ftmpz;
+      fvec fkx = fvec::setzero() -  Ftmpx;
+      fvec fky = fvec::setzero() -  Ftmpy;
+      fvec fkz = fvec::setzero() -  Ftmpz;
+
+      Ftmpx = dvpdcw * dcwddn * ddndjk * deljkx / rjk;
+      Ftmpy = dvpdcw * dcwddn * ddndjk * deljky / rjk;
+      Ftmpz = dvpdcw * dcwddn * ddndjk * deljkz / rjk;
+      fjx = fjx +  Ftmpx;
+      fjy = fjy +  Ftmpy;
+      fjz = fjz +  Ftmpz;
+      fkx = fkx -  Ftmpx;
+      fky = fky -  Ftmpy;
+      fkz = fkz -  Ftmpz;
+
+      Ftmpx = dvpdcw * (dcwdn * dndjlx + dcwddn * ddndjl * del34x / r34);
+      Ftmpy = dvpdcw * (dcwdn * dndjly + dcwddn * ddndjl * del34y / r34);
+      Ftmpz = dvpdcw * (dcwdn * dndjlz + dcwddn * ddndjl * del34z / r34);
+      fjx = fjx +  Ftmpx;
+      fjy = fjy +  Ftmpy;
+      fjz = fjz +  Ftmpz;
+      fvec flx = fvec::setzero() -  Ftmpx;
+      fvec fly = fvec::setzero() -  Ftmpy;
+      fvec flz = fvec::setzero() -  Ftmpz;
+
+      Ftmpx = dvpdcw * dcwddn * ddndil * delilx / ril;
+      Ftmpy = dvpdcw * dcwddn * ddndil * delily / ril;
+      Ftmpz = dvpdcw * dcwddn * ddndil * delilz / ril;
+      fix = fix +  Ftmpx;
+      fiy = fiy +  Ftmpy;
+      fiz = fiz +  Ftmpz;
+      flx = flx -  Ftmpx;
+      fly = fly -  Ftmpy;
+      flz = flz -  Ftmpz;
+
+      // coordination forces
+
+      fvec fpair = Vtors * dw21 * w23 * w34 * (c_1_0 - tspjik) * 
+	(c_1_0 - tspijl) /  r21;
+      fix = fix -  del21x * fpair;
+      fiy = fiy -  del21y * fpair;
+      fiz = fiz -  del21z * fpair;
+      fkx = fkx +  del21x * fpair;
+      fky = fky +  del21y * fpair;
+      fkz = fkz +  del21z * fpair;
+
+      fpair = Vtors * w21 * dw23 * w34 * (c_1_0 - tspjik) * (c_1_0 - tspijl) /
+	r23;
+      fix = fix -  del23x * fpair;
+      fiy = fiy -  del23y * fpair;
+      fiz = fiz -  del23z * fpair;
+      fjx = fjx +  del23x * fpair;
+      fjy = fjy +  del23y * fpair;
+      fjz = fjz +  del23z * fpair;
+
+      fpair = Vtors * w21 * w23 * dw34 * (c_1_0 - tspjik) * (c_1_0 - tspijl) /
+	r34;
+      fjx = fjx -  del34x * fpair;
+      fjy = fjy -  del34y * fpair;
+      fjz = fjz -  del34z * fpair;
+      flx = flx +  del34x * fpair;
+      fly = fly +  del34y * fpair;
+      flz = flz +  del34z * fpair;
+
+      // additional cut off function forces
+
+      fvec fcpc = fvec::setzero() - Vtors * w21 * w23 * w34 * dtsjik * (c_1_0 -
+									tspijl);
+      fpair = fcpc * dcidij / rij;
+      fix = fix +  fpair * del23x;
+      fiy = fiy +  fpair * del23y;
+      fiz = fiz +  fpair * del23z;
+      fjx = fjx -  fpair * del23x;
+      fjy = fjy -  fpair * del23y;
+      fjz = fjz -  fpair * del23z;
+
+      fpair = fcpc * dcidik / rik;
+      fix = fix +  fpair * del21x;
+      fiy = fiy +  fpair * del21y;
+      fiz = fiz +  fpair * del21z;
+      fkx = fkx -  fpair * del21x;
+      fky = fky -  fpair * del21y;
+      fkz = fkz -  fpair * del21z;
+
+      fpair = fcpc * dcidjk / rjk;
+      fjx = fjx +  fpair * deljkx;
+      fjy = fjy +  fpair * deljky;
+      fjz = fjz +  fpair * deljkz;
+      fkx = fkx -  fpair * deljkx;
+      fky = fky -  fpair * deljky;
+      fkz = fkz -  fpair * deljkz;
+
+      fcpc = fvec::setzero() - Vtors * w21 * w23 * w34 * (c_1_0 - tspjik) * 
+	dtsijl;
+      fpair = fcpc * dcjdji / rij;
+      fix = fix +  fpair * del23x;
+      fiy = fiy +  fpair * del23y;
+      fiz = fiz +  fpair * del23z;
+      fjx = fjx -  fpair * del23x;
+      fjy = fjy -  fpair * del23y;
+      fjz = fjz -  fpair * del23z;
+
+      fpair = fcpc * dcjdjl / rjl;
+      fjx = fjx +  fpair * del34x;
+      fjy = fjy +  fpair * del34y;
+      fjz = fjz +  fpair * del34z;
+      flx = flx -  fpair * del34x;
+      fly = fly -  fpair * del34y;
+      flz = flz -  fpair * del34z;
+
+      fpair = fcpc * dcjdil / ril;
+      fix = fix +  fpair * delilx;
+      fiy = fiy +  fpair * delily;
+      fiz = fiz +  fpair * delilz;
+      flx = flx -  fpair * delilx;
+      fly = fly -  fpair * delily;
+      flz = flz -  fpair * delilz;
+
+      // sum per-atom forces into atom force array
+
+      i_data->force_i_x = fvec::mask_add(i_data->force_i_x, mask_inner_0, 
+					 i_data->force_i_x, fix);
+      i_data->force_i_y = fvec::mask_add(i_data->force_i_y, mask_inner_0, 
+					 i_data->force_i_y, fiy);
+      i_data->force_i_z = fvec::mask_add(i_data->force_i_z, mask_inner_0, 
+					 i_data->force_i_z, fiz);
+      i_data->force_j_x = fvec::mask_add(i_data->force_j_x, mask_inner_0, 
+					 i_data->force_j_x, fjx);
+      i_data->force_j_y = fvec::mask_add(i_data->force_j_y, mask_inner_0, 
+					 i_data->force_j_y, fjy);
+      i_data->force_j_z = fvec::mask_add(i_data->force_j_z, mask_inner_0, 
+					 i_data->force_j_z, fjz);
+      i_data->force_k_x_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_x_buf[buf_idx_i], mask_inner_0, 
+		       i_data->force_k_x_buf[buf_idx_i], fkx);
+      i_data->force_k_y_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_y_buf[buf_idx_i], mask_inner_0, 
+		       i_data->force_k_y_buf[buf_idx_i], fky);
+      i_data->force_k_z_buf[buf_idx_i] = 
+	fvec::mask_add(i_data->force_k_z_buf[buf_idx_i], mask_inner_0, 
+		       i_data->force_k_z_buf[buf_idx_i], fkz);
+      j_data->force_k_x_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_x_buf[buf_idx_j], mask_inner_0, 
+		       j_data->force_k_x_buf[buf_idx_j], flx);
+      j_data->force_k_y_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_y_buf[buf_idx_j], mask_inner_0, 
+		       j_data->force_k_y_buf[buf_idx_j], fly);
+      j_data->force_k_z_buf[buf_idx_j] = 
+	fvec::mask_add(j_data->force_k_z_buf[buf_idx_j], mask_inner_0, 
+		       j_data->force_k_z_buf[buf_idx_j], flz);
+    }
+  }
+}
+
+/*
+ * Processes VL elements of the same type itype/jtype for REBO and TORSION
+ * interactions. This allows us to reuse the aut_frebo_data buffes in the 
+ * torsion calculaltion.
+ */
+static void aut_frebo_batch_of_kind(KernelArgsAIREBOT * ka, 
+				    int torflag, int itype, int jtype, 
+				    int * i_buf, int * j_buf) {
+ { // jump-scope for exceed_limits
+  AtomAIREBOT * x = ka->x;
+  int * tag = ka->tag;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+  flt_t rcminij = ka->params.rcmin[itype][jtype];
+  flt_t rcmaxij = ka->params.rcmax[itype][jtype];
+  flt_t Qij = ka->params.Q[itype][jtype];
+  flt_t Aij = ka->params.A[itype][jtype];
+  flt_t alphaij = ka->params.alpha[itype][jtype];
+  fvec vrcminij = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec vrcmaxij = fvec::set1(ka->params.rcmax[itype][jtype]);
+  fvec vQij = fvec::set1(ka->params.Q[itype][jtype]);
+  fvec vAij = fvec::set1(ka->params.A[itype][jtype]);
+  fvec malphaij = fvec::set1(-ka->params.alpha[itype][jtype]);
+  fvec c_1_0 = fvec::set1(1);
+  fvec c_0_5 = fvec::set1(0.5);
+  fvec c_TOL = fvec::set1(1e-9);
+  struct aut_frebo_data i_data, j_data;
+
+  fvec evdwl_vacc = fvec::setzero();
+  ivec vi = ivec::maskz_loadu(bvec::full(), i_buf);
+  int tmp;
+  ivec vj = ivec::maskz_loadu(bvec::full(), j_buf);
+  fvec x_i, y_i, z_i;
+  fvec x_j, y_j, z_j;
+  aut_loadatoms_vec_notype(x, vi, &x_i, &y_i, &z_i);
+  aut_loadatoms_vec_notype(x, vj, &x_j, &y_j, &z_j);
+  i_data.x_i = x_i;
+  i_data.y_i = y_i;
+  i_data.z_i = z_i;
+  i_data.x_j = x_j;
+  i_data.y_j = y_j;
+  i_data.z_j = z_j;
+  j_data.x_i = x_j;
+  j_data.y_i = y_j;
+  j_data.z_i = z_j;
+  j_data.x_j = x_i;
+  j_data.y_j = y_i;
+  j_data.z_j = z_i;
+  fvec delx = x_i -  x_j;
+  fvec dely = y_i -  y_j;
+  fvec delz = z_i -  z_j;
+  fvec rsq = delx *  delx +  dely *  dely +  delz *  delz;
+  fvec rij = fvec::sqrt(rsq);
+  fvec dwij;
+  fvec wij = aut_Sp_deriv(rij, vrcminij, vrcmaxij, &dwij);
+
+  fvec exp_alphar = fvec::exp(malphaij *  rij);
+  fvec Qij_over_rij = vQij /  rij;
+  fvec Qij_over_rsq = vQij /  rsq;
+  fvec VR_by_wij = ( c_1_0 +  Qij_over_rij) *  vAij *  exp_alphar;
+  fvec VR = wij * VR_by_wij;
+  fvec pre = wij *  vAij *  exp_alphar;
+  fvec dVRdi = pre * ( malphaij +  malphaij *  Qij_over_rij -  Qij_over_rsq);
+  dVRdi = dVRdi + VR_by_wij *  dwij;
+
+  fvec VA_by_wij = fvec::setzero();
+  fvec dVA = fvec::setzero();
+
+  int k;
+  for (k = 0; k < 3; k++) {
+    fvec mBIJc = fvec::set1(-ka->params.BIJc[itype][jtype][k]);
+    fvec mBetaij = fvec::set1(-ka->params.Beta[itype][jtype][k]);
+    fvec term = mBIJc *  fvec::exp(mBetaij *  rij);
+    VA_by_wij = VA_by_wij +  term;
+    dVA = dVA +  mBetaij * wij * term;
+  }
+
+  dVA = dVA +  dwij *  VA_by_wij;
+  fvec VA = wij * VA_by_wij;
+
+  bvec tol_check = fvec::cmplt(wij, c_TOL);
+  VA = fvec::mask_blend(tol_check, VA, fvec::setzero());
+  dVA = fvec::mask_blend(tol_check, dVA, fvec::setzero());
+  VR = fvec::mask_blend(tol_check, VR, fvec::setzero());
+  dVRdi = fvec::mask_blend(tol_check, dVRdi, fvec::setzero());
+
+  fvec nHi = fvec::gather(vi, ka->nH, sizeof(flt_t));
+  fvec nCi = fvec::gather(vi, ka->nC, sizeof(flt_t));
+  fvec nHj = fvec::gather(vj, ka->nH, sizeof(flt_t));
+  fvec nCj = fvec::gather(vj, ka->nC, sizeof(flt_t));
+  fvec Nij = (nHi +  nCi) -  wij;
+  fvec Nji = (nHj +  nCj) -  wij;
+  i_data.nHi = nHi;
+  i_data.nCi = nCi;
+  j_data.nHi = nHj;
+  j_data.nCi = nCj;
+  fvec fij[3], fji[3];
+  fij[0] = fvec::setzero(); fij[1] = fvec::setzero();
+  fij[2] = fvec::setzero();
+  fji[0] = fvec::setzero(); fji[1] = fvec::setzero();
+  fji[2] = fvec::setzero();
+
+  fvec NconjtmpI;
+  fvec pij = aut_frebo_pij_pd_2(
+      ka, &i_data, itype, jtype, vi, vj,
+      delx, dely, delz, rij, wij, VA, &NconjtmpI, fij);
+
+  if (i_data.buf_len < 0) goto exceed_limits;
+
+  fvec NconjtmpJ;
+  fvec rjix = fvec::setzero() -  delx;
+  fvec rjiy = fvec::setzero() -  dely;
+  fvec rjiz = fvec::setzero() -  delz;
+  fvec pji = aut_frebo_pij_pd_2(
+      ka, &j_data, jtype, itype, vj, vi,
+      rjix, rjiy, rjiz, rij, wij, VA, &NconjtmpJ, fji);
+  fij[0] = fij[0] -  fji[0];
+  fij[1] = fij[1] -  fji[1];
+  fij[2] = fij[2] -  fji[2];
+
+  if (j_data.buf_len < 0) goto exceed_limits;
+
+  if (torflag && itype == 0 && jtype == 0)
+    aut_torsion_vec(ka, &i_data, &j_data, vi, vj, wij, dwij);
+
+  fvec Nijconj = c_1_0 +  NconjtmpI *  NconjtmpI +  NconjtmpJ *  NconjtmpJ;
+  fvec dN3[3];
+  fvec pi_rc = aut_frebo_pi_rc_pd(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+  aut_frebo_N_spline_force(ka, &i_data, itype, jtype, vi, vj, VA, dN3[0], 
+			   dN3[2], NconjtmpI);
+  aut_frebo_N_spline_force(ka, &j_data, jtype, itype, vj, vi, VA, dN3[1], 
+			   dN3[2], NconjtmpJ);
+  fvec pi_dh = aut_frebo_pi_dh(ka, &i_data, &j_data, itype, jtype, vi, vj, 
+			       delx, dely, delz, rij, VA, Nij, Nji, Nijconj,
+			       NconjtmpI, NconjtmpJ, fij);
+
+  fvec bij = c_0_5 * ( pij +  pji) +  pi_rc +  pi_dh;
+  fvec dVAdi = bij *  dVA;
+  fvec fpair = (dVAdi +  dVRdi) *  fvec::recip(rij);
+  fvec result_f_j_x = fpair *  delx -  fij[0];
+  fvec result_f_j_y = fpair *  dely -  fij[1];
+  fvec result_f_j_z = fpair *  delz -  fij[2];
+  fvec result_f_i_x = fvec::setzero() -  result_f_j_x;
+  fvec result_f_i_y = fvec::setzero() -  result_f_j_y;
+  fvec result_f_i_z = fvec::setzero() -  result_f_j_z;
+  fvec evdwl = VR +  bij *  VA;
+  evdwl_vacc = evdwl_vacc +  evdwl;
+
+  aut_frebo_data_writeback(ka, &i_data);
+  aut_frebo_data_writeback(ka, &j_data);
+
+  flt_t fi_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fi_i_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t fj_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fj_j_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t evdwl_buf[fvec::VL] __attribute__((aligned(64)));
+
+  result_f_i_x = i_data.force_i_x +  result_f_i_x;
+  result_f_i_y = i_data.force_i_y +  result_f_i_y;
+  result_f_i_z = i_data.force_i_z +  result_f_i_z;
+  result_f_j_x = i_data.force_j_x +  result_f_j_x;
+  result_f_j_y = i_data.force_j_y +  result_f_j_y;
+  result_f_j_z = i_data.force_j_z +  result_f_j_z;
+
+  result_f_i_x = j_data.force_j_x +  result_f_i_x;
+  result_f_i_y = j_data.force_j_y +  result_f_i_y;
+  result_f_i_z = j_data.force_j_z +  result_f_i_z;
+  result_f_j_x = j_data.force_i_x +  result_f_j_x;
+  result_f_j_y = j_data.force_i_y +  result_f_j_y;
+  result_f_j_z = j_data.force_i_z +  result_f_j_z;
+
+  fvec::store(fi_x_buf, result_f_i_x);
+  fvec::store(fi_y_buf, result_f_i_y);
+  fvec::store(fi_z_buf, result_f_i_z);
+  ivec::store(fi_i_buf, vi);
+  fvec::store(fj_x_buf, result_f_j_x);
+  fvec::store(fj_y_buf, result_f_j_y);
+  fvec::store(fj_z_buf, result_f_j_z);
+  ivec::store(fj_j_buf, vj);
+  fvec::store(evdwl_buf, evdwl);
+
+  int lane;
+  for (lane = 0; lane < fvec::VL; lane++) {
+    int ii = fi_i_buf[lane];
+    result_f[ii].x += fi_x_buf[lane];
+    result_f[ii].y += fi_y_buf[lane];
+    result_f[ii].z += fi_z_buf[lane];
+    result_f[ii].w += 0.5 * evdwl_buf[lane];
+    int jj = fj_j_buf[lane];
+    result_f[jj].x += fj_x_buf[lane];
+    result_f[jj].y += fj_y_buf[lane];
+    result_f[jj].z += fj_z_buf[lane];
+    result_f[jj].w += 0.5 * evdwl_buf[lane];
+  }
+  ka->result_eng += fvec::reduce_add(evdwl_vacc);
+  return;
+ }
+exceed_limits:
+  for (int l = 0; l < fvec::VL; l++) {
+    int i = i_buf[l];
+    int j = j_buf[l];
+    ref_frebo_single_interaction(ka, i, j);
+    if (torflag && itype == 0 && jtype == 0) 
+      ref_torsion_single_interaction(ka, i, j);
+  }
+}
+
+/*
+ Orders the interactions by itype and jtype and passes chunks to the above 
+ method.
+*/
+static void aut_frebo(KernelArgsAIREBOT * ka, int torflag) {
+  AtomAIREBOT * _noalias x = ka->x;
+  int * _noalias tag = ka->tag;
+  int * _noalias map = ka->map;
+  int i_buf[2][2][fvec::VL];
+  int j_buf[2][2][fvec::VL];
+  int n_buf[2][2] = {0};
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    int itag = tag[i];
+    int itype = map[x[i].w];
+    flt_t x_i = x[i].x;
+    flt_t y_i = x[i].y;
+    flt_t z_i = x[i].z;
+    int * neighs = ka->neigh_rebo.entries + ka->neigh_rebo.offset[i];
+    int jnum = ka->neigh_rebo.num[i];
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = neighs[jj];
+      int jtag = tag[j];
+      if (itag > jtag) {
+        if (((itag + jtag) & 1) == 0)
+          continue;
+      } else if (itag < jtag) {
+        if (((itag + jtag) & 1) == 1)
+          continue;
+      } else {
+        if (x[j].z < z_i)
+          continue;
+        if (x[j].z == z_i && x[j].y < y_i)
+          continue;
+        if (x[j].z == z_i && x[j].y == y_i && x[j].x < x_i)
+          continue;
+      }
+      int jtype = map[x[j].w];
+      int ins = n_buf[itype][jtype];
+      i_buf[itype][jtype][ins] = i;
+      j_buf[itype][jtype][ins] = j;
+      n_buf[itype][jtype] += 1;
+      if (n_buf[itype][jtype] == fvec::VL) {
+        aut_frebo_batch_of_kind(ka, torflag, itype, jtype,
+            i_buf[itype][jtype], j_buf[itype][jtype]);
+        n_buf[itype][jtype] = 0;
+      }
+    }
+  }
+  for (int itype = 0; itype < 2; itype++) {
+    for (int jtype = 0; jtype < 2; jtype++) {
+      for (int l = 0; l < n_buf[itype][jtype]; l++) {
+        int i = i_buf[itype][jtype][l];
+        int j = j_buf[itype][jtype][l];
+        ref_frebo_single_interaction(ka, i, j);
+        if (torflag && itype == 0 && jtype == 0) 
+	  ref_torsion_single_interaction(ka, i, j);
+      }
+    }
+  }
+}
+
+/*
+ * Apply paths in scalar fashion, not crucial for performance.
+ */
+static void aut_airebo_lj_force_path(KernelArgsAIREBOT * ka, 
+   bvec mask, fvec dC, LennardJonesPathAIREBOT path[fvec::VL]) {
+  for (int i = 0; i < fvec::VL; i++) {
+    if (bvec::test_at(mask, i)) {
+      ref_lennard_jones_force_path(ka, fvec::at(dC, i), &path[i]);
+    }
+  }
+}
+
+/*
+ * Hash-Map for efficient calculation of C_ij.
+ * Can have up to ITEMS entries with associated paths, as well as
+ * 1024 entries. Open addressing, invalidation by using a different i.
+ * Only needs to be reset once per timestep.
+ */
+static const int OPT_TEST_PATH_SIZE = 1024;
+static const int OPT_TEST_PATH_ITEMS = 128;
+struct aut_airebo_lj_test_path_result_data {
+  LennardJonesPathAIREBOT testpath[OPT_TEST_PATH_ITEMS];
+  int i[OPT_TEST_PATH_SIZE];
+  int j[OPT_TEST_PATH_SIZE];
+  flt_t cij[OPT_TEST_PATH_SIZE];
+  int testpath_idx[OPT_TEST_PATH_SIZE];
+};
+static const unsigned int OPT_TEST_PATH_HASH = 2654435761;
+
+static int aut_lj_tap_hash_fn(int j, int attempt) {
+  uint32_t result = j;
+  result *= (uint32_t) OPT_TEST_PATH_HASH;
+  result += (uint32_t) attempt;
+  result %= (uint32_t) OPT_TEST_PATH_SIZE;
+  return result;
+}
+
+static ivec aut_airebo_lj_tap_hash_fn_vec(ivec val, ivec attempt) {
+  const ivec golden = ivec::set1(OPT_TEST_PATH_HASH);
+  const ivec mask = ivec::set1(OPT_TEST_PATH_SIZE - 1);
+  ivec a = ivec::mullo(golden, val);
+  ivec b = a +  attempt;
+  ivec c = ivec::the_and(b, mask);
+  return c;
+}
+
+/*
+ * Enter all those (potential) neighbors of i (including 2nd and 3rd degree) 
+ * into the hash-map. There is no good way to vectorize this, and it does not 
+ * seem time-critical.
+ */
+static bool aut_airebo_lj_test_all_paths(KernelArgsAIREBOT * ka, 
+    int i, struct aut_airebo_lj_test_path_result_data * result) {
+  AtomAIREBOT * x = ka->x;
+  int * map = ka->map;
+  flt_t (*rcmin)[2] = &ka->params.rcmin[0];
+  flt_t (*rcmax)[2] = &ka->params.rcmax[0];
+  flt_t rcminsq[2][2];
+  rcminsq[0][0] = rcmin[0][0] * rcmin[0][0];
+  rcminsq[0][1] = rcmin[0][1] * rcmin[0][1];
+  rcminsq[1][0] = rcmin[1][0] * rcmin[1][0];
+  rcminsq[1][1] = rcmin[1][1] * rcmin[1][1];
+  int * neighs_i = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[i]];
+  int itype = map[x[i].w];
+  int path_insert_pos = 0;
+  for (int jj = 0; jj < ka->neigh_rebo.num[i]; jj++) {
+    int j = neighs_i[jj];
+    int jtype = map[x[j].w];
+    flt_t dijx = x[j].x - x[i].x;
+    flt_t dijy = x[j].y - x[i].y;
+    flt_t dijz = x[j].z - x[i].z;
+    flt_t rijsq = dijx * dijx + dijy * dijy + dijz * dijz;
+    flt_t wj = 1, dwj = 0;
+    flt_t rij = 0;
+    if (rijsq >= rcminsq[itype][jtype]) {
+      rij = overloaded::sqrt(rijsq);
+      wj = Sp(rij, rcmin[itype][jtype], rcmax[itype][jtype], &dwj);
+    }
+    int attempt = 0;
+    int start_hash_slot = aut_lj_tap_hash_fn(j, attempt);
+    int hash_slot = start_hash_slot;
+    while (result->i[hash_slot] == i && result->j[hash_slot] != j && 
+	   attempt < OPT_TEST_PATH_SIZE) {
+      hash_slot = aut_lj_tap_hash_fn(j, ++attempt);
+    }
+    if (attempt >= OPT_TEST_PATH_SIZE) goto exceed_limits;
+    bool init_slot = result->i[hash_slot] != i;
+    if (init_slot || (1 - wj < result->cij[hash_slot])) {
+      result->i[hash_slot] = i;
+      result->j[hash_slot] = j;
+      result->cij[hash_slot] = 1 - wj;
+      if (wj != 1.0) {
+        if (path_insert_pos >= OPT_TEST_PATH_ITEMS) goto exceed_limits;
+        result->testpath_idx[hash_slot] = path_insert_pos;
+        LennardJonesPathAIREBOT *path = 
+	  &result->testpath[path_insert_pos++];
+        path->num = 2;
+        path->del[0].x = dijx;
+        path->del[0].y = dijy;
+        path->del[0].z = dijz;
+        if (rij == 0) rij = sqrt(rijsq);
+        path->r[0] = rij;
+        path->w[0] = wj;
+        path->dw[0] = dwj;
+        path->idx[0] = i;
+        path->idx[1] = j;
+      }
+    }
+    int * neighs_j = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[j]];
+    for (int kk = 0; kk < ka->neigh_rebo.num[j]; kk++) {
+      int k = neighs_j[kk];
+      if (k == i) continue;
+      int ktype = map[x[k].w];
+      flt_t djkx = x[k].x - x[j].x;
+      flt_t djky = x[k].y - x[j].y;
+      flt_t djkz = x[k].z - x[j].z;
+      flt_t rjksq = djkx * djkx + djky * djky + djkz * djkz;
+      flt_t wk = 1, dwk = 0;
+      flt_t rjk = 0;
+      if (rjksq >= rcminsq[jtype][ktype]) {
+        rjk = overloaded::sqrt(rjksq);
+        wk = Sp(rjk, rcmin[jtype][ktype], rcmax[jtype][ktype], &dwk);
+      }
+      int attempt = 0;
+      int start_hash_slot = aut_lj_tap_hash_fn(k, attempt);
+      int hash_slot = start_hash_slot;
+      while (result->i[hash_slot] == i && result->j[hash_slot] != k && 
+	     attempt < OPT_TEST_PATH_SIZE) {
+        hash_slot = aut_lj_tap_hash_fn(k, ++attempt);
+      }
+      if (attempt >= OPT_TEST_PATH_SIZE) goto exceed_limits;
+      bool init_slot = result->i[hash_slot] != i;
+      if (init_slot || (1 - wj * wk < result->cij[hash_slot])) {
+        result->i[hash_slot] = i;
+        result->j[hash_slot] = k;
+        result->cij[hash_slot] = 1 - wj * wk;
+        if (wj * wk != 1.0) {
+          if (path_insert_pos >= OPT_TEST_PATH_ITEMS) goto exceed_limits;
+          result->testpath_idx[hash_slot] = path_insert_pos;
+          LennardJonesPathAIREBOT *path = 
+	    &result->testpath[path_insert_pos++];
+          path->num = 3;
+          path->del[0].x = dijx;
+          path->del[0].y = dijy;
+          path->del[0].z = dijz;
+          if (rij == 0) rij = sqrt(rijsq);
+          path->r[0] = rij;
+          path->del[1].x = djkx;
+          path->del[1].y = djky;
+          path->del[1].z = djkz;
+          if (rjk == 0) rjk = sqrt(rjksq);
+          path->r[1] = rjk;
+          path->w[0] = wj;
+          path->dw[0] = dwj;
+          path->w[1] = wk;
+          path->dw[1] = dwk;
+          path->idx[0] = i;
+          path->idx[1] = j;
+          path->idx[2] = k;
+        }
+      }
+      int * neighs_k = &ka->neigh_rebo.entries[ka->neigh_rebo.offset[k]];
+      for (int ll = 0; ll < ka->neigh_rebo.num[k]; ll++) {
+        int l = neighs_k[ll];
+        if ((l == i) || (l == j)) continue;
+        int ltype = map[x[l].w];
+        flt_t dklx = x[l].x - x[k].x;
+        flt_t dkly = x[l].y - x[k].y;
+        flt_t dklz = x[l].z - x[k].z;
+        flt_t rklsq = dklx * dklx + dkly * dkly + dklz * dklz;
+        flt_t wl = 1, dwl = 0;
+        flt_t rkl = 0;
+        if (rklsq >= rcminsq[ktype][ltype]) {
+          rkl = overloaded::sqrt(rklsq);
+          wl = Sp(rkl, rcmin[ktype][ltype], rcmax[ktype][ltype], &dwl);
+        }
+        int attempt = 0;
+        int start_hash_slot = aut_lj_tap_hash_fn(l, attempt);
+        int hash_slot = start_hash_slot;
+        while (result->i[hash_slot] == i && result->j[hash_slot] != l && 
+	       attempt < OPT_TEST_PATH_SIZE) {
+          hash_slot = aut_lj_tap_hash_fn(l, ++attempt);
+        }
+        if (attempt >= OPT_TEST_PATH_SIZE) goto exceed_limits;
+        bool init_slot = result->i[hash_slot] != i;
+        if (init_slot || (1 - wj * wk * wl < result->cij[hash_slot])) {
+          result->i[hash_slot] = i;
+          result->j[hash_slot] = l;
+          result->cij[hash_slot] = 1 - wj * wk * wl;
+          if (wj * wk * wl != 1.0) {
+            if (path_insert_pos >= OPT_TEST_PATH_ITEMS) goto exceed_limits;
+            result->testpath_idx[hash_slot] = path_insert_pos;
+            LennardJonesPathAIREBOT *path = 
+	      &result->testpath[path_insert_pos++];
+            path->num = 4;
+            path->del[0].x = dijx;
+            path->del[0].y = dijy;
+            path->del[0].z = dijz;
+            if (rij == 0) rij = sqrt(rijsq);
+            path->r[0] = rij;
+            path->del[1].x = djkx;
+            path->del[1].y = djky;
+            path->del[1].z = djkz;
+            if (rjk == 0) rjk = sqrt(rjksq);
+            path->r[1] = rjk;
+            path->del[2].x = dklx;
+            path->del[2].y = dkly;
+            path->del[2].z = dklz;
+            if (rkl == 0) rkl = sqrt(rklsq);
+            path->r[2] = rkl;
+            path->w[0] = wj;
+            path->dw[0] = dwj;
+            path->w[1] = wk;
+            path->dw[1] = dwk;
+            path->w[2] = wl;
+            path->dw[2] = dwl;
+            path->idx[0] = i;
+            path->idx[1] = j;
+            path->idx[2] = k;
+            path->idx[3] = l;
+          }
+        }
+      }
+    }
+  }
+  return true;
+exceed_limits:
+  return false;
+}
+
+/*
+ * Attempt to look up an element in the hash-map.
+ */
+static fvec aut_airebo_lj_tap_test_path(KernelArgsAIREBOT * ka, 
+  struct aut_airebo_lj_test_path_result_data * test_path_result,
+  bvec need_search, ivec i_bc, ivec j, 
+  LennardJonesPathAIREBOT path[fvec::VL]
+) {
+  const ivec c_i1 = ivec::set1(1);
+  fvec cij = fvec::set1(1.0);
+  // first round: hash all j
+  // lookup i/j in hash list.
+  // if i matches and j matches: congrats
+  // if i matches and j does not: look up attempts
+  // if attempts > current_attempts:
+  //   do another round of hashing
+  // for all those found:
+
+  //   fill in the path
+  // -----------------------------------------------
+  // find all the correct hash slots, and a mask of where found.
+  ivec attempt = ivec::setzero();
+  ivec hash_slot = aut_airebo_lj_tap_hash_fn_vec(j, attempt);
+  ivec lookup_i = ivec::mask_gather(ivec::undefined(), need_search, hash_slot,
+      &test_path_result->i[0], sizeof(int));
+  bvec correct_i = ivec::mask_cmpeq(need_search, lookup_i, i_bc);
+  ivec lookup_j = ivec::mask_gather(ivec::undefined(), correct_i, hash_slot,
+      &test_path_result->j[0], sizeof(int));
+  bvec found_items = ivec::mask_cmpeq(correct_i, lookup_j, j);
+  bvec another_attempt = correct_i & ~ found_items;
+  while (bvec::test_any_set(another_attempt)) {
+    attempt = ivec::mask_add(attempt, another_attempt, attempt, c_i1);
+    hash_slot = aut_airebo_lj_tap_hash_fn_vec(j, attempt);
+    ivec lookup_i_2 = ivec::mask_gather(lookup_i, another_attempt, hash_slot,
+        &test_path_result->i[0], sizeof(int));
+    lookup_i = lookup_i_2;
+    correct_i = ivec::mask_cmpeq(need_search, lookup_i, i_bc);
+    lookup_j = ivec::mask_gather(lookup_j, another_attempt, hash_slot,
+        &test_path_result->j[0], sizeof(int));
+    found_items = ivec::mask_cmpeq(correct_i, lookup_j, j);
+    another_attempt = correct_i & ~ found_items;
+  }
+  cij = fvec::mask_gather(cij, found_items, hash_slot, 
+			  &test_path_result->cij[0], sizeof(flt_t));
+  bvec need_testpath = fvec::mask_cmplt(found_items, fvec::setzero(), cij);
+  if (bvec::test_any_set(need_testpath)) {
+    for (int i = 0; i < fvec::VL; i++) {
+      if (bvec::test_at(need_testpath, i)) {
+        int testpath_idx = 
+          test_path_result->testpath_idx[ivec::at(hash_slot, i)];
+        path[i] = test_path_result->testpath[testpath_idx];
+      }
+    }
+  }
+  return cij;
+}
+
+/*
+ * This function calculates the Lennard-Jones interaciton for those
+ * elements that require a bond-order calculation.
+ * It is similarly structured as the aut_frebo_batch_of_kind function.
+ * The forces due to bondorders are calculated speculatively and later
+ * updated with the correct outer derivative.
+ */
+template
+static void aut_lj_with_bo(
+    KernelArgsAIREBOT * ka,
+    int itype, int jtype,
+    ivec i, ivec j,
+    fvec cij, LennardJonesPathAIREBOT testpath[fvec::VL]
+) {
+ { // jump-scope for exceed_limits
+  AtomAIREBOT * _noalias x = ka->x;
+  ResultForceT * result_f = ka->result_f;
+
+  ivec c_i4 = ivec::set1(4);
+  fvec c_1_0 = fvec::set1(1.0);
+  fvec c_2_0 = fvec::set1(2.0);
+  fvec c_0_5 = fvec::set1(0.5);
+
+  fvec x_i, y_i, z_i;
+  aut_loadatoms_vec_notype(x, i, &x_i, &y_i, &z_i);
+  fvec x_j, y_j, z_j;
+  aut_loadatoms_vec_notype(x, j, &x_j, &y_j, &z_j);
+  fvec delx = x_i -  x_j;
+  fvec dely = y_i -  y_j;
+  fvec delz = z_i -  z_j;
+  fvec rsq = delx *  delx +  dely *  dely +  delz *  delz;
+
+  fvec rij = fvec::sqrt(rsq);
+  bvec need_path_force = fvec::cmplt(cij, c_1_0);
+  flt_t sigcut = ka->params.sigcut;
+  flt_t sigmin = ka->params.sigmin;
+  flt_t sigma = ka->params.sigma[itype][jtype];
+  flt_t rljmax = sigcut * sigma;
+  flt_t rljmin = sigmin * sigma;
+  fvec p_rljmin = fvec::set1(rljmin);
+  fvec p_rljmax = fvec::set1(rljmax);
+
+  fvec dslw, slw = aut_Sp2_deriv(rij, p_rljmin, p_rljmax, &dslw);
+
+  fvec p_lj1 = fvec::set1(ka->params.lj1[itype][jtype]);
+  fvec p_lj2 = fvec::set1(ka->params.lj2[itype][jtype]);
+  fvec p_lj3 = fvec::set1(ka->params.lj3[itype][jtype]);
+  fvec p_lj4 = fvec::set1(ka->params.lj4[itype][jtype]);
+
+  fvec r2inv = fvec::recip(rsq);
+
+  fvec vdw, dvdw;
+  if (MORSEFLAG) {
+    fvec exr = fvec::exp(fvec::setzero() - rij * p_lj4);
+    vdw = p_lj1 * exr * (p_lj2 * exr - c_2_0);
+    dvdw = p_lj3 * exr * (c_1_0 - p_lj2 * exr);
+  } else {
+    fvec r6inv = r2inv *  r2inv *  r2inv;
+
+    vdw = r6inv * ( p_lj3 *  r6inv -  p_lj4);
+    fvec r7inv = r6inv *  rij *  r2inv;
+    dvdw = r7inv * ( p_lj2 -  p_lj1 *  r6inv);
+  }
+
+  fvec VLJ = vdw *  slw;
+  fvec dVLJ = dvdw *  slw +  vdw *  dslw;
+
+  fvec p_rcLJmin = fvec::set1(ka->params.rcLJmin[itype][jtype]);
+  fvec p_rcLJmax = fvec::set1(ka->params.rcLJmax[itype][jtype]);
+  fvec dStr, Str = aut_Sp2_deriv(rij, p_rcLJmin, p_rcLJmax, &dStr);
+  fvec VA = cij *  VLJ *  Str;
+
+  fvec fij[3], fji[3];
+  fij[0] = fvec::setzero(); fij[1] = fvec::setzero();
+  fij[2] = fvec::setzero();
+  fji[0] = fvec::setzero(); fji[1] = fvec::setzero();
+  fji[2] = fvec::setzero();
+
+  ivec vi = i;
+  ivec vj = j;
+
+  struct aut_frebo_data i_data, j_data;
+  i_data.x_i = x_i;
+  i_data.y_i = y_i;
+  i_data.z_i = z_i;
+  i_data.x_j = x_j;
+  i_data.y_j = y_j;
+  i_data.z_j = z_j;
+  j_data.x_i = x_j;
+  j_data.y_i = y_j;
+  j_data.z_i = z_j;
+  j_data.x_j = x_i;
+  j_data.y_j = y_i;
+  j_data.z_j = z_i;
+
+  fvec p_rcmin = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec p_rcmax = fvec::set1(ka->params.rcmax[itype][jtype]);
+  fvec dwij;
+  fvec wij = aut_Sp_deriv(rij, p_rcmin, p_rcmax, &dwij);
+
+  fvec nHi = fvec::gather(vi, ka->nH, sizeof(flt_t));
+  fvec nCi = fvec::gather(vi, ka->nC, sizeof(flt_t));
+  fvec nHj = fvec::gather(vj, ka->nH, sizeof(flt_t));
+  fvec nCj = fvec::gather(vj, ka->nC, sizeof(flt_t));
+  fvec Nij = nHi +  nCi -  wij;
+  fvec Nji = nHj +  nCj -  wij;
+  i_data.nHi = nHi;
+  i_data.nCi = nCi;
+  j_data.nHi = nHj;
+  j_data.nCi = nCj;
+
+  fvec the_r = fvec::set1(ka->params.rcmin[itype][jtype]);
+  fvec scale = the_r / rij;
+
+  fvec NconjtmpI;
+  fvec pij = aut_frebo_pij_pd_2(ka, &i_data, itype, jtype, vi, vj, 
+				delx * scale, dely * scale, delz * scale, 
+				the_r, wij, VA, &NconjtmpI, fij);
+
+  if (i_data.buf_len < 0) goto exceed_limits;
+
+  fvec NconjtmpJ;
+  fvec rjix = fvec::setzero() -  delx;
+  fvec rjiy = fvec::setzero() -  dely;
+  fvec rjiz = fvec::setzero() -  delz;
+  fvec pji = aut_frebo_pij_pd_2(ka, &j_data, jtype, itype, vj, vi, 
+				rjix * scale, rjiy * scale, rjiz * scale, 
+				the_r, wij, VA, &NconjtmpJ, fji);
+  fij[0] = fij[0] -  fji[0];
+  fij[1] = fij[1] -  fji[1];
+  fij[2] = fij[2] -  fji[2];
+
+  if (j_data.buf_len < 0) goto exceed_limits;
+
+  fvec Nijconj = c_1_0 +  NconjtmpI *  NconjtmpI +  NconjtmpJ *  NconjtmpJ;
+  fvec dN3[3];
+  fvec pi_rc = aut_frebo_pi_rc_pd(ka, itype, jtype, Nij, Nji, Nijconj, dN3);
+
+  fvec c_TOL = fvec::set1(TOL);
+  fvec dN3_dh[3];
+  fvec Tij = aut_frebo_Tij(ka, itype, jtype, Nij, Nji, Nijconj, &dN3_dh[0]);
+  bvec TijgtTOLmask = fvec::cmpnle(fvec::abs(Tij), c_TOL);
+  fvec sum_omega = fvec::setzero();
+  if (bvec::test_any_set(TijgtTOLmask)) {
+    sum_omega = aut_frebo_sum_omega(
+        ka, &i_data, &j_data, itype, jtype, vi, vj,
+        delx * scale, dely * scale, delz * scale, the_r, VA *  Tij, fij);
+    sum_omega = fvec::mask_blend(TijgtTOLmask, fvec::setzero(), sum_omega);
+  }
+  fvec pi_dh = Tij *  sum_omega;
+
+  fvec bij = c_0_5 * ( pij +  pji) + pi_rc +  pi_dh;
+
+  fvec p_bLJmin = fvec::set1(ka->params.bLJmin[itype][jtype]);
+  fvec p_bLJmax = fvec::set1(ka->params.bLJmax[itype][jtype]);
+  fvec dStb, Stb = aut_Sp2_deriv(bij, p_bLJmin, p_bLJmax, &dStb);
+
+  bvec need_bo_deriv = fvec::cmpneq(dStb, fvec::setzero());
+  // fix up j_data, i_data, fij:
+  // multiply each by dStb
+  if (bvec::test_any_set(need_bo_deriv)) {
+    i_data.force_i_x = dStb * i_data.force_i_x;
+    i_data.force_i_y = dStb * i_data.force_i_y;
+    i_data.force_i_z = dStb * i_data.force_i_z;
+    i_data.force_j_x = dStb * i_data.force_j_x;
+    i_data.force_j_y = dStb * i_data.force_j_y;
+    i_data.force_j_z = dStb * i_data.force_j_z;
+    j_data.force_i_x = dStb * j_data.force_i_x;
+    j_data.force_i_y = dStb * j_data.force_i_y;
+    j_data.force_i_z = dStb * j_data.force_i_z;
+    j_data.force_j_x = dStb * j_data.force_j_x;
+    j_data.force_j_y = dStb * j_data.force_j_y;
+    j_data.force_j_z = dStb * j_data.force_j_z;
+    for (int k = 0; k < i_data.buf_len; k++) {
+      i_data.force_k_x_buf[k] = dStb * i_data.force_k_x_buf[k];
+      i_data.force_k_y_buf[k] = dStb * i_data.force_k_y_buf[k];
+      i_data.force_k_z_buf[k] = dStb * i_data.force_k_z_buf[k];
+    }
+    for (int k = 0; k < j_data.buf_len; k++) {
+      j_data.force_k_x_buf[k] = dStb * j_data.force_k_x_buf[k];
+      j_data.force_k_y_buf[k] = dStb * j_data.force_k_y_buf[k];
+      j_data.force_k_z_buf[k] = dStb * j_data.force_k_z_buf[k];
+    }
+    fvec fijc[3];
+    fijc[0] = dStb * fij[0];
+    fijc[1] = dStb * fij[1];
+    fijc[2] = dStb * fij[2];
+    fij[0] = scale * (fijc[0] - (delx * delx * fijc[0] + dely * delx * 
+				 fijc[1] + delz * delx * fijc[2]) / rsq);
+    fij[1] = scale * (fijc[1] - (delx * dely * fijc[0] + dely * dely * 
+				 fijc[1] + delz * dely * fijc[2]) / rsq);
+    fij[2] = scale * (fijc[2] - (delx * delz * fijc[0] + dely * delz * 
+				 fijc[1] + delz * delz * fijc[2]) / rsq);
+
+    aut_frebo_N_spline_force(ka, &i_data, itype, jtype, vi, vj, dStb * VA, 
+			     dN3[0], dN3[2], NconjtmpI);
+    aut_frebo_N_spline_force(ka, &j_data, jtype, itype, vj, vi, dStb * VA, 
+			     dN3[1], dN3[2], NconjtmpJ);
+    if (bvec::test_any_set(TijgtTOLmask)) {
+      aut_frebo_N_spline_force(ka, &i_data, itype, jtype, vi, vj, 
+			       dStb * VA * sum_omega, dN3_dh[0], dN3_dh[2], 
+			       NconjtmpI);
+      aut_frebo_N_spline_force(ka, &j_data, jtype, itype, vj, vi, 
+			       dStb * VA * sum_omega, dN3_dh[1], dN3_dh[2], 
+			       NconjtmpJ);
+    }
+
+    aut_frebo_data_writeback(ka, &i_data);
+    aut_frebo_data_writeback(ka, &j_data);
+  } else {
+    fij[0] = fvec::setzero();
+    fij[1] = fvec::setzero();
+    fij[2] = fvec::setzero();
+  }
+
+  fvec fpdVLJ = cij *  dVLJ * ( c_1_0 +  Str * ( Stb -  c_1_0));
+  fvec fpdStr = dStr *  cij * ( Stb *  VLJ -  VLJ);
+  fvec fpair = r2inv *  rij * ( fvec::setzero() - ( fpdVLJ +  fpdStr));
+  fvec evdwl = VA *  Stb +  cij *  VLJ * ( c_1_0 -  Str);
+
+  fvec result_f_i_x = fpair *  delx +  fij[0];
+  fvec result_f_i_y = fpair *  dely +  fij[1];
+  fvec result_f_i_z = fpair *  delz +  fij[2];
+  fvec result_f_j_x = fvec::setzero() -  result_f_i_x;
+  fvec result_f_j_y = fvec::setzero() -  result_f_i_y;
+  fvec result_f_j_z = fvec::setzero() -  result_f_i_z;
+
+  flt_t fi_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fi_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fi_i_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t fj_x_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_y_buf[fvec::VL] __attribute__((aligned(64)));
+  flt_t fj_z_buf[fvec::VL] __attribute__((aligned(64)));
+  int fj_j_buf[ivec::VL] __attribute__((aligned(64)));
+  flt_t evdwl_buf[fvec::VL] __attribute__((aligned(64)));
+
+  if (bvec::test_any_set(need_bo_deriv)) {
+    result_f_i_x = i_data.force_i_x +  result_f_i_x;
+    result_f_i_y = i_data.force_i_y +  result_f_i_y;
+    result_f_i_z = i_data.force_i_z +  result_f_i_z;
+    result_f_j_x = i_data.force_j_x +  result_f_j_x;
+    result_f_j_y = i_data.force_j_y +  result_f_j_y;
+    result_f_j_z = i_data.force_j_z +  result_f_j_z;
+
+    result_f_i_x = j_data.force_j_x +  result_f_i_x;
+    result_f_i_y = j_data.force_j_y +  result_f_i_y;
+    result_f_i_z = j_data.force_j_z +  result_f_i_z;
+    result_f_j_x = j_data.force_i_x +  result_f_j_x;
+    result_f_j_y = j_data.force_i_y +  result_f_j_y;
+    result_f_j_z = j_data.force_i_z +  result_f_j_z;
+  }
+
+  fvec::store(fi_x_buf, result_f_i_x);
+  fvec::store(fi_y_buf, result_f_i_y);
+  fvec::store(fi_z_buf, result_f_i_z);
+  ivec::store(fi_i_buf, vi);
+  fvec::store(fj_x_buf, result_f_j_x);
+  fvec::store(fj_y_buf, result_f_j_y);
+  fvec::store(fj_z_buf, result_f_j_z);
+  ivec::store(fj_j_buf, vj);
+  fvec::store(evdwl_buf, evdwl);
+
+  int lane;
+  for (lane = 0; lane < fvec::VL; lane++) {
+    int ii = fi_i_buf[lane];
+    result_f[ii].x += fi_x_buf[lane];
+    result_f[ii].y += fi_y_buf[lane];
+    result_f[ii].z += fi_z_buf[lane];
+    result_f[ii].w += 0.5 * evdwl_buf[lane];
+    int jj = fj_j_buf[lane];
+    result_f[jj].x += fj_x_buf[lane];
+    result_f[jj].y += fj_y_buf[lane];
+    result_f[jj].z += fj_z_buf[lane];
+    result_f[jj].w += 0.5 * evdwl_buf[lane];
+  }
+  ka->result_eng += fvec::reduce_add(evdwl);
+
+  if (bvec::test_any_set(need_path_force)) {
+    fvec dC = VLJ * ( Str *  Stb +  c_1_0 -  Str);
+    aut_airebo_lj_force_path(ka, need_path_force, dC, testpath);
+  }
+  return;
+ }
+exceed_limits:
+  for (int l = 0; l < fvec::VL; l++) {
+    ref_lennard_jones_single_interaction(ka, ivec::at(i, l), ivec::at(j, l), 
+					 MORSEFLAG);
+  }
+  return;
+}
+
+/*
+ * Calculate the lennard-jones interaction.
+ * Uses the above hash-map, and outlines the calculation if the bondorder is
+ *  needed.
+ * Agressively compresses to get the most values calculated.
+ */
+template
+static void aut_lennard_jones(KernelArgsAIREBOT * ka) {
+  AtomAIREBOT * x = ka->x;
+  int * tag = ka->tag;
+  int * map = ka->map;
+  ResultForceT * result_f = ka->result_f;
+  ivec c_i1 = ivec::set1(1);
+  ivec c_i4 = ivec::set1(4);
+  fvec c_1_0 = fvec::set1(1.0);
+  fvec c_2_0 = fvec::set1(2.0);
+  fvec c_0_0 = fvec::set1(0.0);
+  int map_i_scalar = 0;
+  {
+    int i;
+    for (i = 1; i < ka->num_types; i++) {
+      if (ka->map[i])
+        map_i_scalar |= (1 << i);
+    }
+  }
+  ivec map_i = ivec::set1(map_i_scalar);
+  fvec result_eng = fvec::setzero();
+
+  struct aut_airebo_lj_test_path_result_data test_path_result;
+  for (int i = 0; i < OPT_TEST_PATH_SIZE; i++) {
+    test_path_result.i[i] = -1;
+  }
+
+  ivec i_bo[2][2];
+  ivec j_bo[2][2];
+  fvec cij_bo[2][2];
+  LennardJonesPathAIREBOT testpath_bo[2][2][fvec::VL];
+  int num_bo[2][2] = {0};
+
+  for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
+    ivec itag_bc = ivec::set1(tag[i]);
+    int itype = map[x[i].w];
+    fvec x_i = fvec::set1(x[i].x);
+    fvec y_i = fvec::set1(x[i].y);
+    fvec z_i = fvec::set1(x[i].z);
+    ivec i_bc = ivec::set1(i);
+
+    fvec cutljsq0 = fvec::set1(ka->params.cutljsq[itype][0]);
+    fvec cutljsq1 = fvec::set1(ka->params.cutljsq[itype][1]);
+    fvec p_rcmax0 = fvec::set1(ka->params.rcmax[itype][0]);
+    fvec p_rcmax1 = fvec::set1(ka->params.rcmax[itype][1]);
+    flt_t sigcut = ka->params.sigcut;
+    flt_t sigmin = ka->params.sigmin;
+    flt_t sigma0 = ka->params.sigma[itype][0];
+    flt_t rljmax0 = sigcut * sigma0;
+    flt_t rljmin0 = sigmin * sigma0;
+    flt_t sigma1 = ka->params.sigma[itype][1];
+    flt_t rljmax1 = sigcut * sigma1;
+    flt_t rljmin1 = sigmin * sigma1;
+    fvec p_rljmax0 = fvec::set1(rljmax0);
+    fvec p_rljmax1 = fvec::set1(rljmax1);
+    fvec p_rljmin0 = fvec::set1(rljmin0);
+    fvec p_rljmin1 = fvec::set1(rljmin1);
+    fvec p_rcLJmax0 = fvec::set1(ka->params.rcLJmax[itype][0]);
+    fvec p_rcLJmax1 = fvec::set1(ka->params.rcLJmax[itype][1]);
+    fvec p_rcLJmin0 = fvec::set1(ka->params.rcLJmin[itype][0]);
+    fvec p_rcLJmin1 = fvec::set1(ka->params.rcLJmin[itype][1]);
+    fvec p_lj10 = fvec::set1(ka->params.lj1[itype][0]);
+    fvec p_lj11 = fvec::set1(ka->params.lj1[itype][1]);
+    fvec p_lj20 = fvec::set1(ka->params.lj2[itype][0]);
+    fvec p_lj21 = fvec::set1(ka->params.lj2[itype][1]);
+    fvec p_lj30 = fvec::set1(ka->params.lj3[itype][0]);
+    fvec p_lj31 = fvec::set1(ka->params.lj3[itype][1]);
+    fvec p_lj40 = fvec::set1(ka->params.lj4[itype][0]);
+    fvec p_lj41 = fvec::set1(ka->params.lj4[itype][1]);
+
+    int * neighs = ka->neigh_lmp.entries + ka->neigh_lmp.offset[i];
+    int jnum = ka->neigh_lmp.num_half[i];
+
+    bool tap_success = aut_airebo_lj_test_all_paths(ka, i, &test_path_result);
+    if (! tap_success) {
+      for (int jj = 0; jj < jnum; jj++) {
+        ref_lennard_jones_single_interaction(ka, i, neighs[jj], MORSEFLAG);
+      }
+      continue;
+    }
+
+    ivec j_2;
+    fvec delx_2, dely_2, delz_2, rsq_2;
+    bvec jtype_mask_2;
+    int num_2 = 0;
+
+    fvec result_f_i_x = fvec::setzero();
+    fvec result_f_i_y = fvec::setzero();
+    fvec result_f_i_z = fvec::setzero();
+
+    int jj = 0;
+    bool rest_j = jj < jnum;
+    bool rest_2 = fvec::fast_compress();
+    #pragma forceinline recursive
+    while (rest_j || rest_2) {
+      fvec delx, dely, delz, rsq;
+      bvec jtype_mask, within_cutoff;
+      ivec j;
+      if (rest_j) {
+        bvec mask_0 = bvec::full();
+	//0xFF >> (8 - (jnum - jj));
+        if (jj + (fvec::VL - 1) >= jnum) mask_0 = bvec::only(jnum - jj);
+        j = ivec::maskz_loadu(mask_0, &neighs[jj]);
+        fvec x_j, y_j, z_j;
+        aut_loadatoms_vec(x, j, &x_j, &y_j, &z_j, &jtype_mask, map, map_i, 
+			  c_i1);
+        fvec::gather_prefetch0(ivec::mullo(c_i4, 
+	  ivec::maskz_loadu(bvec::full(), &neighs[jj + fvec::VL])), x);
+        _mm_prefetch((const char*)&neighs[jj + 2 * fvec::VL], _MM_HINT_T0);
+        delx = x_i -  x_j;
+        dely = y_i -  y_j;
+        delz = z_i -  z_j;
+        rsq = delx *  delx +  dely *  dely +  delz *  delz;
+        fvec cutoff_sq = fvec::mask_blend(jtype_mask, cutljsq0, cutljsq1);
+        within_cutoff = fvec::mask_cmplt(mask_0, rsq, cutoff_sq);
+
+        if (fvec::fast_compress()) {
+          j = ivec::masku_compress(within_cutoff, j);
+          delx = fvec::masku_compress(within_cutoff, delx);
+          dely = fvec::masku_compress(within_cutoff, dely);
+          delz = fvec::masku_compress(within_cutoff, delz);
+          rsq = fvec::masku_compress(within_cutoff, rsq);
+          jtype_mask = bvec::masku_compress(within_cutoff, jtype_mask);
+          //within_cutoff = 0xFF >> (8 - _cc_popcnt(within_cutoff));
+
+          bvec mask_2 = bvec::after(num_2);//0xFF << num_2;
+          j_2 = ivec::mask_expand(j_2, mask_2, j);
+          delx_2 = fvec::mask_expand(delx_2, mask_2, delx);
+          dely_2 = fvec::mask_expand(dely_2, mask_2, dely);
+          delz_2 = fvec::mask_expand(delz_2, mask_2, delz);
+          rsq_2 = fvec::mask_expand(rsq_2, mask_2, rsq);
+          jtype_mask_2 = bvec::mask_expand(jtype_mask_2, mask_2, jtype_mask);
+          num_2 = num_2 + bvec::popcnt(within_cutoff);
+          if (num_2 < fvec::VL) {
+            jj += fvec::VL;
+            rest_j = jj < jnum;
+            continue;
+          }
+
+          num_2 -= fvec::VL;
+	  //(0xFF >> (8 - num_2)) << (_cc_popcnt(within_cutoff) - num_2);
+          mask_2 = bvec::onlyafter(num_2, bvec::popcnt(within_cutoff) - num_2);
+          {
+            ivec tmp_j = j_2;
+            j_2 = ivec::masku_compress(mask_2, j);
+            j = tmp_j;
+            fvec tmp_delx = delx_2;
+            delx_2 = fvec::masku_compress(mask_2, delx);
+            delx = tmp_delx;
+            fvec tmp_dely = dely_2;
+            dely_2 = fvec::masku_compress(mask_2, dely);
+            dely = tmp_dely;
+            fvec tmp_delz = delz_2;
+            delz_2 = fvec::masku_compress(mask_2, delz);
+            delz = tmp_delz;
+            fvec tmp_rsq = rsq_2;
+            rsq_2 = fvec::masku_compress(mask_2, rsq);
+            rsq = tmp_rsq;
+            bvec tmp_jtype_mask = jtype_mask_2;
+            jtype_mask_2 = bvec::masku_compress(mask_2, jtype_mask);
+            jtype_mask = tmp_jtype_mask;
+            within_cutoff = bvec::full();
+          }
+        }
+      } else if (rest_2) {
+        rest_2 = false;
+        j = j_2;
+        delx = delx_2;
+        dely = dely_2;
+        delz = delz_2;
+        rsq = rsq_2;
+        jtype_mask = jtype_mask_2;
+        within_cutoff = bvec::only(num_2);
+        num_2 = 0;
+      }
+
+      bvec current_mask = within_cutoff;
+      if (bvec::test_all_unset(current_mask)) {
+        jj += fvec::VL;
+        rest_j = jj < jnum;
+        continue;
+      }
+
+      fvec rij = fvec::sqrt(rsq);
+      LennardJonesPathAIREBOT testpath[fvec::VL];
+      fvec cij = c_1_0;
+      fvec p_cut3rebo = fvec::set1(ka->params.cut3rebo);
+      bvec need_search = fvec::mask_cmplt(current_mask, rij, p_cut3rebo);
+      if (bvec::test_any_set(need_search)) {
+        fvec p_rcmax = fvec::mask_blend(jtype_mask, p_rcmax0, p_rcmax1);
+        #pragma noinline
+        cij = aut_airebo_lj_tap_test_path(ka, &test_path_result, need_search, 
+					  i_bc, j, testpath);
+      }
+      current_mask = fvec::mask_cmplt(current_mask, c_0_0, cij);
+      if (bvec::test_all_unset(current_mask)) {
+        jj += fvec::VL;
+        rest_j = jj < jnum;
+        continue;
+      }
+      bvec need_path_force = fvec::mask_cmplt(current_mask, cij, c_1_0);
+
+      fvec p_rljmax = fvec::mask_blend(jtype_mask, p_rljmax0, p_rljmax1);
+      fvec p_rljmin = fvec::mask_blend(jtype_mask, p_rljmin0, p_rljmin1);
+
+      fvec dslw, slw = aut_Sp2_deriv(rij, p_rljmin, p_rljmax, &dslw);
+
+      fvec p_lj1 = fvec::mask_blend(jtype_mask, p_lj10, p_lj11);
+      fvec p_lj2 = fvec::mask_blend(jtype_mask, p_lj20, p_lj21);
+      fvec p_lj3 = fvec::mask_blend(jtype_mask, p_lj30, p_lj31);
+      fvec p_lj4 = fvec::mask_blend(jtype_mask, p_lj40, p_lj41);
+
+      fvec vdw, dvdw;
+
+      fvec r2inv = fvec::recip(rsq);
+
+      if (MORSEFLAG) {
+        fvec exr = fvec::exp(fvec::setzero() - rij * p_lj4);
+        vdw = p_lj1 * exr * (p_lj2 * exr - c_2_0);
+        dvdw = p_lj3 * exr * (c_1_0 - p_lj2 * exr);
+      } else {
+        fvec r6inv = r2inv *  r2inv *  r2inv;
+
+        vdw = r6inv * ( p_lj3 *  r6inv -  p_lj4);
+        fvec r7inv = r6inv *  rij *  r2inv;
+        dvdw = r7inv * ( p_lj2 -  p_lj1 *  r6inv);
+      }
+
+      fvec VLJ = vdw *  slw;
+      fvec dVLJ = dvdw *  slw +  vdw *  dslw;
+
+      fvec p_rcLJmin = fvec::mask_blend(jtype_mask, p_rcLJmin0, p_rcLJmin1);
+      fvec p_rcLJmax = fvec::mask_blend(jtype_mask, p_rcLJmax0, p_rcLJmax1);
+      fvec dStr, Str = aut_Sp2_deriv(rij, p_rcLJmin, p_rcLJmax, &dStr);
+      fvec VA = cij *  VLJ *  Str;
+      bvec need_bondorder = fvec::mask_cmplt(current_mask, c_0_0, Str);
+      fvec Stb = fvec::setzero();
+      fvec fij[3];
+      fij[0] = fvec::setzero();
+      fij[1] = fvec::setzero();
+      fij[2] = fvec::setzero();
+      if (bvec::test_any_set(need_bondorder)) {
+        for (int jtype = 0; jtype < 2; jtype++) {
+          bvec need_bo_with_jtype = need_bondorder;
+          if (jtype) need_bo_with_jtype = need_bo_with_jtype & jtype_mask;
+          else need_bo_with_jtype = need_bo_with_jtype & ~ jtype_mask;
+          ivec jtmp = ivec::masku_compress(need_bo_with_jtype, j);
+          ivec itmp = ivec::masku_compress(need_bo_with_jtype, ivec::set1(i));
+          fvec cijtmp = fvec::masku_compress(need_bo_with_jtype, cij);
+          bvec insert_mask = bvec::after(num_bo[itype][jtype]);
+          i_bo[itype][jtype] = ivec::mask_expand(i_bo[itype][jtype], 
+						 insert_mask, itmp);
+          j_bo[itype][jtype] = ivec::mask_expand(j_bo[itype][jtype], 
+						 insert_mask, jtmp);
+          cij_bo[itype][jtype] = fvec::mask_expand(cij_bo[itype][jtype], 
+						   insert_mask, cijtmp);
+          bvec need_path_force_with_jtype = need_bo_with_jtype & 
+	    need_path_force;
+          int testpath_end = fvec::VL;
+          if (bvec::test_any_set(need_path_force_with_jtype)) {
+            int pos = num_bo[itype][jtype];
+            for (int l = 0; l < fvec::VL; l++) {
+              if (pos >= fvec::VL) {
+                testpath_end = l;
+                break;
+              }
+              if (bvec::test_at(need_path_force_with_jtype, l)) {
+                testpath_bo[itype][jtype][pos] = testpath[l];
+              }
+              if (bvec::test_at(need_bo_with_jtype, l)) {
+                pos += 1;
+              }
+            }
+          }
+          num_bo[itype][jtype] = num_bo[itype][jtype] + 
+	    bvec::popcnt(need_bo_with_jtype);
+          if (num_bo[itype][jtype] >= fvec::VL) {
+            #pragma noinline
+            aut_lj_with_bo(ka, itype, jtype, i_bo[itype][jtype], 
+				      j_bo[itype][jtype], cij_bo[itype][jtype],
+				      testpath_bo[itype][jtype]);
+            num_bo[itype][jtype] -= fvec::VL;
+            insert_mask = bvec::onlyafter(num_bo[itype][jtype], 
+					  bvec::popcnt(need_bo_with_jtype) - 
+					  num_bo[itype][jtype]);
+            i_bo[itype][jtype] = ivec::masku_compress(insert_mask, itmp);
+            j_bo[itype][jtype] = ivec::masku_compress(insert_mask, jtmp);
+            cij_bo[itype][jtype] = fvec::masku_compress(insert_mask, cijtmp);
+            if (bvec::test_any_set(need_path_force_with_jtype)) {
+              int pos = 0;
+              for (int l = testpath_end; l < fvec::VL; l++) {
+                if (bvec::test_at(need_path_force_with_jtype, l)) {
+                  testpath_bo[itype][jtype][pos] = testpath[l];
+                }
+                if (bvec::test_at(need_bo_with_jtype, l)) {
+                  pos += 1;
+                }
+              }
+            }
+          }
+        }
+        current_mask = current_mask & ~ need_bondorder;
+        need_path_force = need_path_force & ~ need_bondorder;
+      }
+
+      fvec fpdVLJ = cij *  dVLJ * ( c_1_0 +  Str * ( Stb -  c_1_0));
+      fvec fpdStr = dStr *  cij * ( Stb *  VLJ -  VLJ);
+      fvec fpair = r2inv *  rij * ( fvec::setzero() - ( fpdVLJ +  fpdStr));
+      fvec evdwl = VA *  Stb +  cij *  VLJ * ( c_1_0 -  Str);
+
+      fvec fix = fpair *  delx +  fij[0];
+      fvec fiy = fpair *  dely +  fij[1];
+      fvec fiz = fpair *  delz +  fij[2];
+      result_f_i_x = fvec::mask_add(result_f_i_x, current_mask, result_f_i_x, 
+				    fix);
+      result_f_i_y = fvec::mask_add(result_f_i_y, current_mask, result_f_i_y, 
+				    fiy);
+      result_f_i_z = fvec::mask_add(result_f_i_z, current_mask, result_f_i_z, 
+				    fiz);
+      result_eng = fvec::mask_add(result_eng, current_mask, result_eng, evdwl);
+
+      ivec j_dbl_idx = ivec::mullo(j, c_i4);
+      avec fjx = avec::mask_gather(avec::undefined(), current_mask, j_dbl_idx, 
+				   &ka->result_f[0].x, sizeof(acc_t));
+      avec fjy = avec::mask_gather(avec::undefined(), current_mask, j_dbl_idx, 
+				   &ka->result_f[0].y, sizeof(acc_t));
+      avec fjz = avec::mask_gather(avec::undefined(), current_mask, j_dbl_idx, 
+				   &ka->result_f[0].z, sizeof(acc_t));
+
+      fjx = fjx -  fix;
+      fjy = fjy -  fiy;
+      fjz = fjz -  fiz;
+      avec::mask_i32loscatter(&ka->result_f[0].x, current_mask, j_dbl_idx, fjx, 
+			      sizeof(acc_t));
+      avec::mask_i32loscatter(&ka->result_f[0].y, current_mask, j_dbl_idx, fjy, 
+			      sizeof(acc_t));
+      avec::mask_i32loscatter(&ka->result_f[0].z, current_mask, j_dbl_idx, fjz, 
+			      sizeof(acc_t));
+
+      if (bvec::test_any_set(need_path_force)) {
+        fvec dC = VLJ * ( Str *  Stb +  c_1_0 -  Str);
+        #pragma noinline
+        aut_airebo_lj_force_path(ka, need_path_force, dC, testpath);
+      }
+      jj += fvec::VL;
+      rest_j = jj < jnum;
+    }
+    ka->result_f[i].x += fvec::reduce_add(result_f_i_x);
+    ka->result_f[i].y += fvec::reduce_add(result_f_i_y);
+    ka->result_f[i].z += fvec::reduce_add(result_f_i_z);
+  }
+  for (int itype = 0; itype < 2; itype++) {
+    for (int jtype = 0; jtype < 2; jtype++) {
+      for (int l = 0; l < num_bo[itype][jtype]; l++) {
+        ref_lennard_jones_single_interaction(ka,ivec::at(i_bo[itype][jtype],l),
+					     ivec::at(j_bo[itype][jtype], l),
+					     MORSEFLAG);
+      }
+    }
+  }
+  ka->result_eng += fvec::reduce_add(result_eng);
+}
+
+};
+
+template
+void aut_lennard_jones(KernelArgsAIREBOT * ka, int morseflag) {
+#ifdef LMP_INTEL_AIREBO_REF
+  ref_lennard_jones(ka, morseflag);
+#else
+  if (morseflag) {
+    aut_wrap::template aut_lennard_jones<1>(ka);
+  } else {
+    aut_wrap::template aut_lennard_jones<0>(ka);
+  }
+#endif
+}
+
+template
+void aut_rebo_neigh(KernelArgsAIREBOT * ka) {
+#ifdef LMP_INTEL_AIREBO_REF
+  ref_rebo_neigh(ka);
+#else
+  aut_wrap::aut_rebo_neigh(ka);
+#endif
+}
+
+template
+void aut_frebo(KernelArgsAIREBOT * ka, int torsion_flag) {
+#ifdef LMP_INTEL_AIREBO_REF
+  ref_frebo(ka, torsion_flag);
+#else
+  aut_wrap::aut_frebo(ka, torsion_flag);
+#endif
+}
+
+#ifdef __INTEL_OFFLOAD
+#pragma offload_attribute(pop)
+#endif
+
+}
+
diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h
new file mode 100644
index 0000000000..d3179c09f1
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_intel.h
@@ -0,0 +1,110 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(airebo/intel,PairAIREBOIntel)
+
+#else
+
+#ifndef LMP_PAIR_AIREBO_INTEL_H
+#define LMP_PAIR_AIREBO_INTEL_H
+
+#include "pair.h"
+#include "fix_intel.h"
+#include "pair_airebo.h"
+//#include "airebo_common.h"
+
+namespace LAMMPS_NS {
+
+template
+struct PairAIREBOIntelParam;
+
+class PairAIREBOIntel : public PairAIREBO {
+ public:
+  PairAIREBOIntel(class LAMMPS *);
+  virtual ~PairAIREBOIntel();
+  virtual void compute(int, int);
+  virtual void init_style();
+ protected:
+
+  template 
+  void compute(int eflag, int vflag, IntelBuffers *buffers);
+
+  template 
+  void eval(const int offload, const int vflag,
+	    IntelBuffers * buffers,
+	    const int astart, const int aend);
+
+  template 
+  void pack_force_const(IntelBuffers * buffers);
+
+  template 
+  PairAIREBOIntelParam get_param();
+
+  FixIntel * fix;
+  int _cop;
+
+  int * REBO_cnumneigh;
+  int * REBO_num_skin;
+  int * REBO_list_data;
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair style AIREBO requires atom IDs
+
+This is a requirement to use the AIREBO potential.
+
+E: Pair style AIREBO requires newton pair on
+
+See the newton command.  This is a restriction to use the AIREBO
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Neighbor list overflow, boost neigh_modify one
+
+There are too many neighbors of a single atom.  Use the neigh_modify
+command to increase the max number of neighbors allowed for one atom.
+You may also want to boost the page size.
+
+E: Cannot open AIREBO potential file %s
+
+The specified AIREBO potential file cannot be opened.  Check that the
+path and name are correct.
+
+*/
diff --git a/src/USER-INTEL/pair_airebo_morse_intel.cpp b/src/USER-INTEL/pair_airebo_morse_intel.cpp
new file mode 100644
index 0000000000..9c0f3b8ed0
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_morse_intel.cpp
@@ -0,0 +1,37 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#include "pair_airebo_morse_intel.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairAIREBOMorseIntel::PairAIREBOMorseIntel(LAMMPS *lmp) 
+  : PairAIREBOIntel(lmp) {}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairAIREBOMorseIntel::settings(int narg, char **arg)
+{
+  PairAIREBOIntel::settings(narg,arg);
+
+  morseflag = 1;
+}
diff --git a/src/USER-INTEL/pair_airebo_morse_intel.h b/src/USER-INTEL/pair_airebo_morse_intel.h
new file mode 100644
index 0000000000..5210ea80ee
--- /dev/null
+++ b/src/USER-INTEL/pair_airebo_morse_intel.h
@@ -0,0 +1,40 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(airebo/morse/intel,PairAIREBOMorseIntel)
+
+#else
+
+#ifndef LMP_PAIR_AIREBO_MORSE_INTEL_H
+#define LMP_PAIR_AIREBO_MORSE_INTEL_H
+
+#include "pair_airebo_intel.h"
+
+namespace LAMMPS_NS {
+
+class PairAIREBOMorseIntel : public PairAIREBOIntel {
+ public:
+  PairAIREBOMorseIntel(class LAMMPS *);
+  virtual void settings(int, char **);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_eam_alloy_intel.cpp b/src/USER-INTEL/pair_eam_alloy_intel.cpp
new file mode 100644
index 0000000000..4f47c7ee23
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_alloy_intel.cpp
@@ -0,0 +1,326 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Stephen Foiles (SNL), Murray Daw (SNL)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_eam_alloy_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+PairEAMAlloyIntel::PairEAMAlloyIntel(LAMMPS *lmp) : PairEAMIntel(lmp)
+{
+  one_coeff = 1;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+   read DYNAMO setfl file
+------------------------------------------------------------------------- */
+
+void PairEAMAlloyIntel::coeff(int narg, char **arg)
+{
+  int i,j;
+
+  if (!allocated) allocate();
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // read EAM setfl file
+
+  if (setfl) {
+    for (i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
+    delete [] setfl->elements;
+    delete [] setfl->mass;
+    memory->destroy(setfl->frho);
+    memory->destroy(setfl->rhor);
+    memory->destroy(setfl->z2r);
+    delete setfl;
+  }
+  setfl = new Setfl();
+  read_file(arg[2]);
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < setfl->nelements; j++)
+      if (strcmp(arg[i],setfl->elements[j]) == 0) break;
+    if (j < setfl->nelements) map[i-2] = j;
+    else error->all(FLERR,"No matching element in EAM potential file");
+  }
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  int n = atom->ntypes;
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+  // set mass of atom type if i = j
+
+  int count = 0;
+  for (i = 1; i <= n; i++) {
+    for (j = i; j <= n; j++) {
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
+        count++;
+      }
+      scale[i][j] = 1.0;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   read a multi-element DYNAMO setfl file
+------------------------------------------------------------------------- */
+
+void PairEAMAlloyIntel::read_file(char *filename)
+{
+  Setfl *file = setfl;
+
+  // open potential file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+
+  if (me == 0) {
+    fptr = force->open_potential(filename);
+    if (fptr == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open EAM potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read and broadcast header
+  // extract element names from nelements line
+
+  int n;
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    n = strlen(line) + 1;
+  }
+  MPI_Bcast(&n,1,MPI_INT,0,world);
+  MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+  sscanf(line,"%d",&file->nelements);
+  int nwords = atom->count_words(line);
+  if (nwords != file->nelements + 1)
+    error->all(FLERR,"Incorrect element names in EAM potential file");
+
+  char **words = new char*[file->nelements+1];
+  nwords = 0;
+  strtok(line," \t\n\r\f");
+  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+  file->elements = new char*[file->nelements];
+  for (int i = 0; i < file->nelements; i++) {
+    n = strlen(words[i]) + 1;
+    file->elements[i] = new char[n];
+    strcpy(file->elements[i],words[i]);
+  }
+  delete [] words;
+
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    sscanf(line,"%d %lg %d %lg %lg",
+           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+  }
+
+  MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
+  MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->nr,1,MPI_INT,0,world);
+  MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
+
+  file->mass = new double[file->nelements];
+  memory->create(file->frho,file->nelements,file->nrho+1,"pair:frho");
+  memory->create(file->rhor,file->nelements,file->nr+1,"pair:rhor");
+  memory->create(file->z2r,file->nelements,file->nelements,file->nr+1,
+                 "pair:z2r");
+
+  int i,j,tmp;
+  for (i = 0; i < file->nelements; i++) {
+    if (me == 0) {
+      fgets(line,MAXLINE,fptr);
+      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    }
+    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
+
+    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+    MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
+    if (me == 0) grab(fptr,file->nr,&file->rhor[i][1]);
+    MPI_Bcast(&file->rhor[i][1],file->nr,MPI_DOUBLE,0,world);
+  }
+
+  for (i = 0; i < file->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+      MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
+    }
+
+  // close the potential file
+
+  if (me == 0) fclose(fptr);
+}
+
+/* ----------------------------------------------------------------------
+   copy read-in setfl potential to standard array format
+------------------------------------------------------------------------- */
+
+void PairEAMAlloyIntel::file2array()
+{
+  int i,j,m,n;
+  int ntypes = atom->ntypes;
+
+  // set function params directly from setfl file
+
+  nrho = setfl->nrho;
+  nr = setfl->nr;
+  drho = setfl->drho;
+  dr = setfl->dr;
+  rhomax = (nrho-1) * drho;
+
+  // ------------------------------------------------------------------
+  // setup frho arrays
+  // ------------------------------------------------------------------
+
+  // allocate frho arrays
+  // nfrho = # of setfl elements + 1 for zero array
+
+  nfrho = setfl->nelements + 1;
+  memory->destroy(frho);
+  memory->create(frho,nfrho,nrho+1,"pair:frho");
+
+  // copy each element's frho to global frho
+
+  for (i = 0; i < setfl->nelements; i++)
+    for (m = 1; m <= nrho; m++) frho[i][m] = setfl->frho[i][m];
+
+  // add extra frho of zeroes for non-EAM types to point to (pair hybrid)
+  // this is necessary b/c fp is still computed for non-EAM atoms
+
+  for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0;
+
+  // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to
+  // if atom type doesn't point to element (non-EAM atom in pair hybrid)
+  // then map it to last frho array of zeroes
+
+  for (i = 1; i <= ntypes; i++)
+    if (map[i] >= 0) type2frho[i] = map[i];
+    else type2frho[i] = nfrho-1;
+
+  // ------------------------------------------------------------------
+  // setup rhor arrays
+  // ------------------------------------------------------------------
+
+  // allocate rhor arrays
+  // nrhor = # of setfl elements
+
+  nrhor = setfl->nelements;
+  memory->destroy(rhor);
+  memory->create(rhor,nrhor,nr+1,"pair:rhor");
+
+  // copy each element's rhor to global rhor
+
+  for (i = 0; i < setfl->nelements; i++)
+    for (m = 1; m <= nr; m++) rhor[i][m] = setfl->rhor[i][m];
+
+  // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to
+  // for setfl files, I,J mapping only depends on I
+  // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
+
+  for (i = 1; i <= ntypes; i++)
+    for (j = 1; j <= ntypes; j++)
+      type2rhor[i][j] = map[i];
+
+  // ------------------------------------------------------------------
+  // setup z2r arrays
+  // ------------------------------------------------------------------
+
+  // allocate z2r arrays
+  // nz2r = N*(N+1)/2 where N = # of setfl elements
+
+  nz2r = setfl->nelements * (setfl->nelements+1) / 2;
+  memory->destroy(z2r);
+  memory->create(z2r,nz2r,nr+1,"pair:z2r");
+
+  // copy each element pair z2r to global z2r, only for I >= J
+
+  n = 0;
+  for (i = 0; i < setfl->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      for (m = 1; m <= nr; m++) z2r[n][m] = setfl->z2r[i][j][m];
+      n++;
+    }
+
+  // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to
+  // set of z2r arrays only fill lower triangular Nelement matrix
+  // value = n = sum over rows of lower-triangular matrix until reach irow,icol
+  // swap indices when irow < icol to stay lower triangular
+  // if map = -1 (non-EAM atom in pair hybrid):
+  //   type2z2r is not used by non-opt
+  //   but set type2z2r to 0 since accessed by opt
+
+  int irow,icol;
+  for (i = 1; i <= ntypes; i++) {
+    for (j = 1; j <= ntypes; j++) {
+      irow = map[i];
+      icol = map[j];
+      if (irow == -1 || icol == -1) {
+        type2z2r[i][j] = 0;
+        continue;
+      }
+      if (irow < icol) {
+        irow = map[j];
+        icol = map[i];
+      }
+      n = 0;
+      for (m = 0; m < irow; m++) n += m + 1;
+      n += icol;
+      type2z2r[i][j] = n;
+    }
+  }
+}
diff --git a/src/USER-INTEL/pair_eam_alloy_intel.h b/src/USER-INTEL/pair_eam_alloy_intel.h
new file mode 100644
index 0000000000..4967c3709d
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_alloy_intel.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(eam/alloy/intel,PairEAMAlloyIntel)
+
+#else
+
+#ifndef LMP_PAIR_EAM_ALLOY_INTEL_H
+#define LMP_PAIR_EAM_ALLOY_INTEL_H
+
+#include "pair_eam_intel.h"
+
+namespace LAMMPS_NS {
+
+// need virtual public b/c of how eam/alloy/opt inherits from it
+
+class PairEAMAlloyIntel : virtual public PairEAMIntel {
+ public:
+  PairEAMAlloyIntel(class LAMMPS *);
+  virtual ~PairEAMAlloyIntel() {}
+  void coeff(int, char **);
+
+ protected:
+  void read_file(char *);
+  void file2array();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_eam_fs_intel.cpp b/src/USER-INTEL/pair_eam_fs_intel.cpp
new file mode 100644
index 0000000000..cfcc8200cc
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_fs_intel.cpp
@@ -0,0 +1,335 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Tim Lau (MIT)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_eam_fs_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+PairEAMFSIntel::PairEAMFSIntel(LAMMPS *lmp) : PairEAMIntel(lmp)
+{
+  one_coeff = 1;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+   read EAM Finnis-Sinclair file
+------------------------------------------------------------------------- */
+
+void PairEAMFSIntel::coeff(int narg, char **arg)
+{
+  int i,j;
+
+  if (!allocated) allocate();
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // read EAM Finnis-Sinclair file
+
+  if (fs) {
+    for (i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
+    delete [] fs->elements;
+    delete [] fs->mass;
+    memory->destroy(fs->frho);
+    memory->destroy(fs->rhor);
+    memory->destroy(fs->z2r);
+    delete fs;
+  }
+  fs = new Fs();
+  read_file(arg[2]);
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < fs->nelements; j++)
+      if (strcmp(arg[i],fs->elements[j]) == 0) break;
+    if (j < fs->nelements) map[i-2] = j;
+    else error->all(FLERR,"No matching element in EAM potential file");
+  }
+
+  // clear setflag since coeff() called once with I,J = * *
+
+  int n = atom->ntypes;
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
+  // set mass of atom type if i = j
+
+  int count = 0;
+  for (i = 1; i <= n; i++) {
+    for (j = i; j <= n; j++) {
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        if (i == j) atom->set_mass(FLERR,i,fs->mass[map[i]]);
+        count++;
+      }
+      scale[i][j] = 1.0;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   read a multi-element DYNAMO setfl file
+------------------------------------------------------------------------- */
+
+void PairEAMFSIntel::read_file(char *filename)
+{
+  Fs *file = fs;
+
+  // open potential file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+
+  if (me == 0) {
+    fptr = force->open_potential(filename);
+    if (fptr == NULL) {
+      char str[128];
+      sprintf(str,"Cannot open EAM potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read and broadcast header
+  // extract element names from nelements line
+
+  int n;
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    fgets(line,MAXLINE,fptr);
+    n = strlen(line) + 1;
+  }
+  MPI_Bcast(&n,1,MPI_INT,0,world);
+  MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+  sscanf(line,"%d",&file->nelements);
+  int nwords = atom->count_words(line);
+  if (nwords != file->nelements + 1)
+    error->all(FLERR,"Incorrect element names in EAM potential file");
+
+  char **words = new char*[file->nelements+1];
+  nwords = 0;
+  strtok(line," \t\n\r\f");
+  while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+  file->elements = new char*[file->nelements];
+  for (int i = 0; i < file->nelements; i++) {
+    n = strlen(words[i]) + 1;
+    file->elements[i] = new char[n];
+    strcpy(file->elements[i],words[i]);
+  }
+  delete [] words;
+
+  if (me == 0) {
+    fgets(line,MAXLINE,fptr);
+    sscanf(line,"%d %lg %d %lg %lg",
+           &file->nrho,&file->drho,&file->nr,&file->dr,&file->cut);
+  }
+
+  MPI_Bcast(&file->nrho,1,MPI_INT,0,world);
+  MPI_Bcast(&file->drho,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->nr,1,MPI_INT,0,world);
+  MPI_Bcast(&file->dr,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&file->cut,1,MPI_DOUBLE,0,world);
+
+  file->mass = new double[file->nelements];
+  memory->create(file->frho,file->nelements,file->nrho+1,
+                                              "pair:frho");
+  memory->create(file->rhor,file->nelements,file->nelements,
+                 file->nr+1,"pair:rhor");
+  memory->create(file->z2r,file->nelements,file->nelements,
+                 file->nr+1,"pair:z2r");
+
+  int i,j,tmp;
+  for (i = 0; i < file->nelements; i++) {
+    if (me == 0) {
+      fgets(line,MAXLINE,fptr);
+      sscanf(line,"%d %lg",&tmp,&file->mass[i]);
+    }
+    MPI_Bcast(&file->mass[i],1,MPI_DOUBLE,0,world);
+
+    if (me == 0) grab(fptr,file->nrho,&file->frho[i][1]);
+    MPI_Bcast(&file->frho[i][1],file->nrho,MPI_DOUBLE,0,world);
+
+    for (j = 0; j < file->nelements; j++) {
+      if (me == 0) grab(fptr,file->nr,&file->rhor[i][j][1]);
+      MPI_Bcast(&file->rhor[i][j][1],file->nr,MPI_DOUBLE,0,world);
+    }
+  }
+
+  for (i = 0; i < file->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      if (me == 0) grab(fptr,file->nr,&file->z2r[i][j][1]);
+      MPI_Bcast(&file->z2r[i][j][1],file->nr,MPI_DOUBLE,0,world);
+    }
+
+  // close the potential file
+
+  if (me == 0) fclose(fptr);
+}
+
+/* ----------------------------------------------------------------------
+   copy read-in setfl potential to standard array format
+------------------------------------------------------------------------- */
+
+void PairEAMFSIntel::file2array()
+{
+  int i,j,m,n;
+  int ntypes = atom->ntypes;
+
+  // set function params directly from fs file
+
+  nrho = fs->nrho;
+  nr = fs->nr;
+  drho = fs->drho;
+  dr = fs->dr;
+  rhomax = (nrho-1) * drho;
+
+  // ------------------------------------------------------------------
+  // setup frho arrays
+  // ------------------------------------------------------------------
+
+  // allocate frho arrays
+  // nfrho = # of fs elements + 1 for zero array
+
+  nfrho = fs->nelements + 1;
+  memory->destroy(frho);
+  memory->create(frho,nfrho,nrho+1,"pair:frho");
+
+  // copy each element's frho to global frho
+
+  for (i = 0; i < fs->nelements; i++)
+    for (m = 1; m <= nrho; m++) frho[i][m] = fs->frho[i][m];
+
+  // add extra frho of zeroes for non-EAM types to point to (pair hybrid)
+  // this is necessary b/c fp is still computed for non-EAM atoms
+
+  for (m = 1; m <= nrho; m++) frho[nfrho-1][m] = 0.0;
+
+  // type2frho[i] = which frho array (0 to nfrho-1) each atom type maps to
+  // if atom type doesn't point to element (non-EAM atom in pair hybrid)
+  // then map it to last frho array of zeroes
+
+  for (i = 1; i <= ntypes; i++)
+    if (map[i] >= 0) type2frho[i] = map[i];
+    else type2frho[i] = nfrho-1;
+
+  // ------------------------------------------------------------------
+  // setup rhor arrays
+  // ------------------------------------------------------------------
+
+  // allocate rhor arrays
+  // nrhor = square of # of fs elements
+
+  nrhor = fs->nelements * fs->nelements;
+  memory->destroy(rhor);
+  memory->create(rhor,nrhor,nr+1,"pair:rhor");
+
+  // copy each element pair rhor to global rhor
+
+  n = 0;
+  for (i = 0; i < fs->nelements; i++)
+    for (j = 0; j < fs->nelements; j++) {
+      for (m = 1; m <= nr; m++) rhor[n][m] = fs->rhor[i][j][m];
+      n++;
+    }
+
+  // type2rhor[i][j] = which rhor array (0 to nrhor-1) each type pair maps to
+  // for fs files, there is a full NxN set of rhor arrays
+  // OK if map = -1 (non-EAM atom in pair hybrid) b/c type2rhor not used
+
+  for (i = 1; i <= ntypes; i++)
+    for (j = 1; j <= ntypes; j++)
+      type2rhor[i][j] = map[i] * fs->nelements + map[j];
+
+  // ------------------------------------------------------------------
+  // setup z2r arrays
+  // ------------------------------------------------------------------
+
+  // allocate z2r arrays
+  // nz2r = N*(N+1)/2 where N = # of fs elements
+
+  nz2r = fs->nelements * (fs->nelements+1) / 2;
+  memory->destroy(z2r);
+  memory->create(z2r,nz2r,nr+1,"pair:z2r");
+
+  // copy each element pair z2r to global z2r, only for I >= J
+
+  n = 0;
+  for (i = 0; i < fs->nelements; i++)
+    for (j = 0; j <= i; j++) {
+      for (m = 1; m <= nr; m++) z2r[n][m] = fs->z2r[i][j][m];
+      n++;
+    }
+
+  // type2z2r[i][j] = which z2r array (0 to nz2r-1) each type pair maps to
+  // set of z2r arrays only fill lower triangular Nelement matrix
+  // value = n = sum over rows of lower-triangular matrix until reach irow,icol
+  // swap indices when irow < icol to stay lower triangular
+  // if map = -1 (non-EAM atom in pair hybrid):
+  //   type2z2r is not used by non-opt
+  //   but set type2z2r to 0 since accessed by opt
+
+  int irow,icol;
+  for (i = 1; i <= ntypes; i++) {
+    for (j = 1; j <= ntypes; j++) {
+      irow = map[i];
+      icol = map[j];
+      if (irow == -1 || icol == -1) {
+        type2z2r[i][j] = 0;
+        continue;
+      }
+      if (irow < icol) {
+        irow = map[j];
+        icol = map[i];
+      }
+      n = 0;
+      for (m = 0; m < irow; m++) n += m + 1;
+      n += icol;
+      type2z2r[i][j] = n;
+    }
+  }
+}
diff --git a/src/USER-INTEL/pair_eam_fs_intel.h b/src/USER-INTEL/pair_eam_fs_intel.h
new file mode 100644
index 0000000000..da2ab9d2d7
--- /dev/null
+++ b/src/USER-INTEL/pair_eam_fs_intel.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(eam/fs/intel,PairEAMFSIntel)
+
+#else
+
+#ifndef LMP_PAIR_EAM_FS_INTEL_H
+#define LMP_PAIR_EAM_FS_INTEL_H
+
+#include "pair_eam_intel.h"
+
+namespace LAMMPS_NS {
+
+// need virtual public b/c of how eam/fs/opt inherits from it
+
+class PairEAMFSIntel : virtual public PairEAMIntel {
+ public:
+  PairEAMFSIntel(class LAMMPS *);
+  virtual ~PairEAMFSIntel() {}
+  void coeff(int, char **);
+
+ protected:
+  void read_file(char *);
+  void file2array();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp
index ed7dd424af..3fbb58308b 100644
--- a/src/USER-INTEL/pair_gayberne_intel.cpp
+++ b/src/USER-INTEL/pair_gayberne_intel.cpp
@@ -428,7 +428,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
           } else
             multiple_forms = true;
         }
-        const int edge = (packed_j % pad_width);
+        const int edge = packed_j & (pad_width - 1);
         if (edge) {
           const int packed_end = packed_j + (pad_width - edge);
           #if defined(LMP_SIMD_COMPILER)
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
new file mode 100644
index 0000000000..0dc2c275e8
--- /dev/null
+++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp
@@ -0,0 +1,595 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include 
+#include "pair_lj_charmm_coul_charmm_intel.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+#define LJ_T typename IntelBuffers::vec4_t
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmIntel::PairLJCharmmCoulCharmmIntel(LAMMPS *lmp) :
+  PairLJCharmmCoulCharmm(lmp)
+{
+  suffix_flag |= Suffix::INTEL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmIntel::~PairLJCharmmCoulCharmmIntel()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag)
+{
+  if (fix->precision()==FixIntel::PREC_MODE_MIXED)
+    compute(eflag, vflag, fix->get_mixed_buffers(),
+                          force_const_single);
+  else if (fix->precision()==FixIntel::PREC_MODE_DOUBLE)
+    compute(eflag, vflag, fix->get_double_buffers(),
+                           force_const_double);
+  else
+    compute(eflag, vflag, fix->get_single_buffers(),
+                         force_const_single);
+
+  fix->balance_stamp();
+  vflag_fdotr = 0;
+}
+
+template 
+void PairLJCharmmCoulCharmmIntel::compute(int eflag, int vflag,
+                                        IntelBuffers *buffers,
+                                        const ForceConst &fc)
+{
+  if (eflag || vflag) {
+    ev_setup(eflag,vflag);
+  } else evflag = vflag_fdotr = 0;
+
+  const int inum = list->inum;
+  const int nthreads = comm->nthreads;
+  const int host_start = fix->host_start_pair();
+  const int offload_end = fix->offload_end_pair();
+  const int ago = neighbor->ago;
+
+  if (ago != 0 && fix->separate_buffers() == 0) {
+    fix->start_watch(TIME_PACK);
+
+    int packthreads;
+    if (nthreads > INTEL_HTHREADS) packthreads = nthreads;
+    else packthreads = 1;
+    #if defined(_OPENMP)
+    #pragma omp parallel if(packthreads > 1)
+    #endif
+    {
+      int ifrom, ito, tid;
+      IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal+atom->nghost,
+                                packthreads, sizeof(ATOM_T));
+      buffers->thr_pack(ifrom,ito,ago);
+    }
+    fix->stop_watch(TIME_PACK);
+  }
+
+  // -------------------- Regular version
+  int ovflag = 0;
+  if (vflag_fdotr) ovflag = 2;
+  else if (vflag) ovflag = 1;
+  if (eflag) {
+    if (force->newton_pair) {
+      eval<1,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,1>(0, ovflag, buffers, fc, host_start, inum);
+    } else {
+      eval<1,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<1,0>(0, ovflag, buffers, fc, host_start, inum);
+    }
+  } else {
+    if (force->newton_pair) {
+      eval<0,1>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,1>(0, ovflag, buffers, fc, host_start, inum);
+    } else {
+      eval<0,0>(1, ovflag, buffers, fc, 0, offload_end);
+      eval<0,0>(0, ovflag, buffers, fc, host_start, inum);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
+                                     IntelBuffers *buffers,
+                                     const ForceConst &fc,
+                                     const int astart, const int aend)
+{
+  const int inum = aend - astart;
+  if (inum == 0) return;
+  int nlocal, nall, minlocal;
+  fix->get_buffern(offload, nlocal, nall, minlocal);
+
+  const int ago = neighbor->ago;
+  IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
+
+  ATOM_T * _noalias const x = buffers->get_x(offload);
+  flt_t * _noalias const q = buffers->get_q(offload);
+
+  const int * _noalias const numneigh = list->numneigh;
+  const int * _noalias const cnumneigh = buffers->cnumneigh(list);
+  const int * _noalias const firstneigh = buffers->firstneigh(list);
+
+  const flt_t * _noalias const special_coul = fc.special_coul;
+  const flt_t * _noalias const special_lj = fc.special_lj;
+  const flt_t qqrd2e = force->qqrd2e;
+  const flt_t inv_denom_lj = (flt_t)1.0/denom_lj;
+  const flt_t inv_denom_coul = (flt_t)1.0/denom_coul;
+
+  const flt_t * _noalias const cutsq = fc.cutsq[0];
+  const LJ_T * _noalias const lj = fc.lj[0];
+  const flt_t cut_ljsq = fc.cut_ljsq;
+  const flt_t cut_lj_innersq = fc.cut_lj_innersq;
+  const flt_t cut_coul_innersq = fc.cut_coul_innersq;
+  const flt_t cut_coulsq = fc.cut_coulsq;
+
+  const int ntypes = atom->ntypes + 1;
+  const int eatom = this->eflag_atom;
+
+  flt_t * _noalias const ccachex = buffers->get_ccachex();
+  flt_t * _noalias const ccachey = buffers->get_ccachey();
+  flt_t * _noalias const ccachez = buffers->get_ccachez();
+  flt_t * _noalias const ccachew = buffers->get_ccachew();
+  int * _noalias const ccachei = buffers->get_ccachei();
+  int * _noalias const ccachej = buffers->get_ccachej();
+  const int ccache_stride = _ccache_stride;
+
+  // Determine how much data to transfer
+  int x_size, q_size, f_stride, ev_size, separate_flag;
+  IP_PRE_get_transfern(ago, NEWTON_PAIR, EFLAG, vflag,
+                       buffers, offload, fix, separate_flag,
+                       x_size, q_size, ev_size, f_stride);
+
+  int tc;
+  FORCE_T * _noalias f_start;
+  acc_t * _noalias ev_global;
+  IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
+
+  const int nthreads = tc;
+  #ifdef _LMP_INTEL_OFFLOAD
+  int *overflow = fix->get_off_overflow_flag();
+  double *timer_compute = fix->off_watch_pair();
+
+  if (offload) fix->start_watch(TIME_OFFLOAD_LATENCY);
+  #pragma offload target(mic:_cop) if(offload) \
+    in(special_lj,special_coul:length(0) alloc_if(0) free_if(0)) \
+    in(cutsq,lj:length(0) alloc_if(0) free_if(0)) \
+    in(firstneigh:length(0) alloc_if(0) free_if(0)) \
+    in(cnumneigh:length(0) alloc_if(0) free_if(0)) \
+    in(numneigh:length(0) alloc_if(0) free_if(0)) \
+    in(x:length(x_size) alloc_if(0) free_if(0)) \
+    in(q:length(q_size) alloc_if(0) free_if(0)) \
+    in(overflow:length(0) alloc_if(0) free_if(0)) \
+    in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
+    in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
+    in(ccache_stride,nthreads,qqrd2e,inum,nall,ntypes,cut_coulsq) \
+    in(vflag,eatom,f_stride,separate_flag,offload) \
+    in(astart,cut_ljsq,cut_lj_innersq,nlocal,inv_denom_lj,minlocal) \
+    in(inv_denom_coul,cut_coul_innersq) \
+    out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
+    out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
+    out(timer_compute:length(1) alloc_if(0) free_if(0)) \
+    signal(f_start)
+  #endif
+  {
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime();
+    #endif
+
+    IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
+                              f_stride, x, q);
+
+    acc_t oevdwl, oecoul, ov0, ov1, ov2, ov3, ov4, ov5;
+    if (EFLAG) oevdwl = oecoul = (acc_t)0;
+    if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
+
+    // loop over neighbors of my atoms
+    #if defined(_OPENMP)
+    #pragma omp parallel reduction(+:oevdwl,oecoul,ov0,ov1,ov2,ov3,ov4,ov5)
+    #endif
+    {
+      int iifrom, iip, iito, tid;
+      IP_PRE_omp_stride_id(iifrom, iip, iito, tid, inum, nthreads);
+      iifrom += astart;
+      iito += astart;
+
+      int foff;
+      if (NEWTON_PAIR) foff = tid * f_stride - minlocal;
+      else foff = -minlocal;
+      FORCE_T * _noalias const f = f_start + foff;
+      if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
+      flt_t cutboth = cut_coulsq;
+
+      const int toffs = tid * ccache_stride;
+      flt_t * _noalias const tdelx = ccachex + toffs;
+      flt_t * _noalias const tdely = ccachey + toffs;
+      flt_t * _noalias const tdelz = ccachez + toffs;
+      flt_t * _noalias const trsq = ccachew + toffs;
+      int * _noalias const tj = ccachei + toffs;
+      int * _noalias const tjtype = ccachej + toffs;
+
+      for (int i = iifrom; i < iito; i += iip) {
+        //        const int i = ilist[ii];
+        const int itype = x[i].w;
+
+        const int ptr_off = itype * ntypes;
+        const flt_t * _noalias const cutsqi = cutsq + ptr_off;
+        const LJ_T * _noalias const lji = lj + ptr_off;
+
+        const int   * _noalias const jlist = firstneigh + cnumneigh[i];
+        const int jnum = numneigh[i];
+
+        acc_t fxtmp,fytmp,fztmp,fwtmp;
+        acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5;
+
+        const flt_t xtmp = x[i].x;
+        const flt_t ytmp = x[i].y;
+        const flt_t ztmp = x[i].z;
+        const flt_t qtmp = q[i];
+        fxtmp = fytmp = fztmp = (acc_t)0;
+        if (EFLAG) fwtmp = sevdwl = secoul = (acc_t)0;
+        if (NEWTON_PAIR == 0)
+          if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
+
+        int ej = 0;
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma ivdep
+        #endif
+        for (int jj = 0; jj < jnum; jj++) {
+          const int j = jlist[jj] & NEIGHMASK;
+          const flt_t delx = xtmp - x[j].x;
+          const flt_t dely = ytmp - x[j].y;
+          const flt_t delz = ztmp - x[j].z;
+          const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+          if (rsq < cut_coulsq) {
+            trsq[ej]=rsq;
+            tdelx[ej]=delx;
+            tdely[ej]=dely;
+            tdelz[ej]=delz;
+            tjtype[ej]=x[j].w;
+            tj[ej]=jlist[jj];
+            ej++;
+          }
+        }
+
+        #if defined(LMP_SIMD_COMPILER)
+        #pragma vector aligned
+        #pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
+                               sv0, sv1, sv2, sv3, sv4, sv5)
+        #endif
+        for (int jj = 0; jj < ej; jj++) {
+          flt_t forcecoul, forcelj, evdwl;
+          forcecoul = forcelj = evdwl = (flt_t)0.0;
+
+          const int j = tj[jj] & NEIGHMASK;
+          const int sbindex = tj[jj] >> SBBITS & 3;
+          const flt_t rsq = trsq[jj];
+          const flt_t r2inv = (flt_t)1.0 / rsq;
+	  const flt_t r_inv = (flt_t)1.0 / sqrt(rsq);
+	  forcecoul = qqrd2e * qtmp * q[j] * r_inv;
+	  if (rsq > cut_coul_innersq) {
+	    const flt_t ccr = cut_coulsq - rsq;
+	    const flt_t switch1 = ccr * ccr * inv_denom_coul *
+              (cut_coulsq + (flt_t)2.0 * rsq - (flt_t)3.0 * cut_coul_innersq);
+            forcecoul *= switch1; 
+          }
+
+          #ifdef INTEL_VMASK
+          if (rsq < cut_ljsq) {
+          #endif
+	    const int jtype = tjtype[jj];
+            flt_t r6inv = r2inv * r2inv * r2inv;
+            forcelj = r6inv * (lji[jtype].x * r6inv - lji[jtype].y);
+            if (EFLAG) evdwl = r6inv*(lji[jtype].z * r6inv - lji[jtype].w);
+
+            #ifdef INTEL_VMASK
+            if (rsq > cut_lj_innersq) {
+            #endif
+              const flt_t drsq = cut_ljsq - rsq;
+              const flt_t cut2 = (rsq - cut_lj_innersq) * drsq;
+              const flt_t switch1 = drsq * (drsq * drsq + (flt_t)3.0 * cut2) *
+                  inv_denom_lj;
+              const flt_t switch2 = (flt_t)12.0 * rsq * cut2 * inv_denom_lj;
+              if (EFLAG) {
+                #ifndef INTEL_VMASK
+                if (rsq > cut_lj_innersq) {
+                #endif
+                  forcelj = forcelj * switch1 + evdwl * switch2;
+                  evdwl *= switch1;
+                #ifndef INTEL_VMASK
+                }
+                #endif
+              } else {
+                const flt_t philj = r6inv * (lji[jtype].z*r6inv -
+                    lji[jtype].w);
+                #ifndef INTEL_VMASK
+                if (rsq > cut_lj_innersq)
+                #endif
+                  forcelj =  forcelj * switch1 + philj * switch2;
+              }
+            #ifdef INTEL_VMASK
+            }
+            #endif
+
+          #ifdef INTEL_VMASK
+          }
+          #else
+          if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
+          #endif
+	  if (sbindex) {
+  	    const flt_t factor_coul = special_coul[sbindex];
+	    forcecoul *= factor_coul;
+	    const flt_t factor_lj = special_lj[sbindex];
+	    forcelj *= factor_lj;
+	    if (EFLAG) evdwl *= factor_lj;
+          }
+
+          const flt_t fpair = (forcecoul + forcelj) * r2inv;
+          const flt_t fpx = fpair * tdelx[jj];
+          fxtmp += fpx;
+          if (NEWTON_PAIR) f[j].x -= fpx;
+          const flt_t fpy = fpair * tdely[jj];
+          fytmp += fpy;
+          if (NEWTON_PAIR) f[j].y -= fpy;
+          const flt_t fpz = fpair * tdelz[jj];
+          fztmp += fpz;
+          if (NEWTON_PAIR) f[j].z -= fpz;
+
+          if (EFLAG) {
+            sevdwl += evdwl;
+            secoul += forcecoul;
+            if (eatom) {
+              fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * forcecoul;
+              if (NEWTON_PAIR)
+                f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * forcecoul;
+            }
+          }
+          if (NEWTON_PAIR == 0)
+            IP_PRE_ev_tally_nborv(vflag, tdelx[jj], tdely[jj], tdelz[jj],
+                                  fpx, fpy, fpz);
+        } // for jj
+        if (NEWTON_PAIR) {
+          f[i].x += fxtmp;
+          f[i].y += fytmp;
+          f[i].z += fztmp;
+        } else {
+          f[i].x = fxtmp;
+          f[i].y = fytmp;
+          f[i].z = fztmp;
+        }
+        IP_PRE_ev_tally_atomq(NEWTON_PAIR, EFLAG, vflag, f, fwtmp);
+      } // for ii
+
+      IP_PRE_fdotr_reduce_omp(NEWTON_PAIR, nall, minlocal, nthreads, f_start,
+                              f_stride, x, offload, vflag, ov0, ov1, ov2, ov3,
+                              ov4, ov5);
+    } // end of omp parallel region
+
+    IP_PRE_fdotr_reduce(NEWTON_PAIR, nall, nthreads, f_stride, vflag,
+                        ov0, ov1, ov2, ov3, ov4, ov5);
+
+    if (EFLAG) {
+      if (NEWTON_PAIR == 0) {
+        oevdwl *= (acc_t)0.5;
+        oecoul *= (acc_t)0.5;
+      }
+      ev_global[0] = oevdwl;
+      ev_global[1] = oecoul;
+    }
+    if (vflag) {
+      if (NEWTON_PAIR == 0) {
+        ov0 *= (acc_t)0.5;
+        ov1 *= (acc_t)0.5;
+        ov2 *= (acc_t)0.5;
+        ov3 *= (acc_t)0.5;
+        ov4 *= (acc_t)0.5;
+        ov5 *= (acc_t)0.5;
+      }
+      ev_global[2] = ov0;
+      ev_global[3] = ov1;
+      ev_global[4] = ov2;
+      ev_global[5] = ov3;
+      ev_global[6] = ov4;
+      ev_global[7] = ov5;
+    }
+    #if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
+    *timer_compute = MIC_Wtime() - *timer_compute;
+    #endif
+  } // end of offload region
+
+  if (offload)
+    fix->stop_watch(TIME_OFFLOAD_LATENCY);
+  else
+    fix->stop_watch(TIME_HOST_PAIR);
+
+  if (EFLAG || vflag)
+    fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
+  else
+    fix->add_result_array(f_start, 0, offload);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmIntel::init_style()
+{
+  PairLJCharmmCoulCharmm::init_style();
+  if (force->newton_pair == 0) {
+    neighbor->requests[neighbor->nrequest-1]->half = 0;
+    neighbor->requests[neighbor->nrequest-1]->full = 1;
+  }
+  neighbor->requests[neighbor->nrequest-1]->intel = 1;
+
+  int ifix = modify->find_fix("package_intel");
+  if (ifix < 0)
+    error->all(FLERR,
+               "The 'package intel' command is required for /intel styles");
+  fix = static_cast(modify->fix[ifix]);
+
+  fix->pair_init_check();
+  #ifdef _LMP_INTEL_OFFLOAD
+  _cop = fix->coprocessor_number();
+  #endif
+
+  if (fix->precision() == FixIntel::PREC_MODE_MIXED)
+    pack_force_const(force_const_single, fix->get_mixed_buffers());
+  else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    pack_force_const(force_const_double, fix->get_double_buffers());
+  else
+    pack_force_const(force_const_single, fix->get_single_buffers());
+}
+
+template 
+void PairLJCharmmCoulCharmmIntel::pack_force_const(ForceConst &fc,
+                                          IntelBuffers *buffers)
+{
+  int off_ccache = 0;
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop >= 0) off_ccache = 1;
+  #endif
+  buffers->grow_ccache(off_ccache, comm->nthreads, 1);
+  _ccache_stride = buffers->ccache_stride();
+
+  int tp1 = atom->ntypes + 1;
+
+  fc.set_ntypes(tp1, memory, _cop);
+  buffers->set_ntypes(tp1);
+  flt_t **cutneighsq = buffers->get_cutneighsq();
+
+  // Repeat cutsq calculation because done after call to init_style
+  double cut, cutneigh;
+  if (cut_lj > cut_coul)
+    error->all(FLERR,
+         "Intel varient of lj/charmm/coul/long expects lj cutoff<=coulombic");
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
+        cut = init_one(i, j);
+        cutneigh = cut + neighbor->skin;
+        cutsq[i][j] = cutsq[j][i] = cut*cut;
+        cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
+      }
+    }
+  }
+
+  cut_coul_innersq = cut_coul_inner * cut_coul_inner;
+  cut_lj_innersq = cut_lj_inner * cut_lj_inner;
+  cut_ljsq = cut_lj * cut_lj;
+  cut_coulsq = cut_coul * cut_coul;
+  cut_bothsq = MAX(cut_ljsq, cut_coulsq);
+
+  fc.cut_coulsq = cut_coulsq;
+  fc.cut_ljsq = cut_ljsq;
+  fc.cut_coul_innersq = cut_coul_innersq;
+  fc.cut_lj_innersq = cut_lj_innersq;
+
+  for (int i = 0; i < 4; i++) {
+    fc.special_lj[i] = force->special_lj[i];
+    fc.special_coul[i] = force->special_coul[i];
+    fc.special_coul[0] = 1.0;
+    fc.special_lj[0] = 1.0;
+  }
+
+  for (int i = 0; i < tp1; i++) {
+    for (int j = 0; j < tp1; j++) {
+      fc.lj[i][j].x = lj1[i][j];
+      fc.lj[i][j].y = lj2[i][j];
+      fc.lj[i][j].z = lj3[i][j];
+      fc.lj[i][j].w = lj4[i][j];
+      fc.cutsq[i][j] = cutsq[i][j];
+    }
+  }
+
+  #ifdef _LMP_INTEL_OFFLOAD
+  if (_cop < 0) return;
+  flt_t * special_lj = fc.special_lj;
+  flt_t * special_coul = fc.special_coul;
+  flt_t * cutsq = fc.cutsq[0];
+  LJ_T * lj = fc.lj[0];
+  flt_t * ocutneighsq = cutneighsq[0];
+  int tp1sq = tp1 * tp1;
+  #pragma offload_transfer target(mic:_cop) \
+    in(special_lj, special_coul: length(4) alloc_if(0) free_if(0)) \
+    in(cutsq,lj: length(tp1sq) alloc_if(0) free_if(0)) \
+    in(ocutneighsq: length(tp1sq) alloc_if(0) free_if(0))
+  #endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+template 
+void PairLJCharmmCoulCharmmIntel::ForceConst::set_ntypes(
+  const int ntypes, Memory *memory, const int cop) {
+  if (ntypes != _ntypes) {
+    if (_ntypes > 0) {
+      #ifdef _LMP_INTEL_OFFLOAD
+      flt_t * ospecial_lj = special_lj;
+      flt_t * ospecial_coul = special_coul;
+      flt_t * ocutsq = cutsq[0];
+      typename IntelBuffers::vec4_t * olj = lj[0];
+      if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
+          ospecial_coul != NULL && cop >= 0) {
+        #pragma offload_transfer target(mic:cop) \
+          nocopy(ospecial_lj, ospecial_coul: alloc_if(0) free_if(1)) \
+          nocopy(ocutsq, olj: alloc_if(0) free_if(1))
+      }
+      #endif
+
+      _memory->destroy(cutsq);
+      _memory->destroy(lj);
+    }
+    if (ntypes > 0) {
+      _cop = cop;
+      memory->create(cutsq,ntypes,ntypes,"fc.cutsq");
+      memory->create(lj,ntypes,ntypes,"fc.lj");
+
+      #ifdef _LMP_INTEL_OFFLOAD
+      flt_t * ospecial_lj = special_lj;
+      flt_t * ospecial_coul = special_coul;
+      flt_t * ocutsq = cutsq[0];
+      typename IntelBuffers::vec4_t * olj = lj[0];
+      int tp1sq = ntypes*ntypes;
+      if (ospecial_lj != NULL && ocutsq != NULL && olj != NULL &&
+          ospecial_coul != NULL && cop >= 0) {
+        #pragma offload_transfer target(mic:cop) \
+          nocopy(ospecial_lj: length(4) alloc_if(1) free_if(0)) \
+          nocopy(ospecial_coul: length(4) alloc_if(1) free_if(0)) \
+          nocopy(ocutsq,olj: length(tp1sq) alloc_if(1) free_if(0))
+      }
+      #endif
+    }
+  }
+  _ntypes=ntypes;
+  _memory=memory;
+}
diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h
new file mode 100644
index 0000000000..64d6077477
--- /dev/null
+++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.h
@@ -0,0 +1,100 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/charmm/intel,PairLJCharmmCoulCharmmIntel)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_INTEL_H
+#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_INTEL_H
+
+#include "pair_lj_charmm_coul_charmm.h"
+#include "fix_intel.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCharmmCoulCharmmIntel : public PairLJCharmmCoulCharmm {
+
+ public:
+  PairLJCharmmCoulCharmmIntel(class LAMMPS *);
+  virtual ~PairLJCharmmCoulCharmmIntel();
+
+  virtual void compute(int, int);
+  void init_style();
+
+  typedef struct { float x,y,z; int w; } sng4_t;
+
+ private:
+  FixIntel *fix;
+  int _cop, _ccache_stride;
+
+  template  class ForceConst;
+  template 
+  void compute(int eflag, int vflag, IntelBuffers *buffers,
+               const ForceConst &fc);
+  template 
+  void eval(const int offload, const int vflag,
+            IntelBuffers * buffers,
+            const ForceConst &fc, const int astart, const int aend);
+
+  template 
+  void pack_force_const(ForceConst &fc,
+                        IntelBuffers *buffers);
+
+  // ----------------------------------------------------------------------
+  template 
+  class ForceConst {
+   public:
+    _alignvar(flt_t special_coul[4],64);
+    _alignvar(flt_t special_lj[4],64);
+    flt_t **cutsq;
+    flt_t cut_coulsq, cut_ljsq;
+    flt_t cut_coul_innersq, cut_lj_innersq;
+    typename IntelBuffers::vec4_t **lj;
+
+    ForceConst() : _ntypes(0) {}
+    ~ForceConst() { set_ntypes(0,NULL,_cop); }
+
+    void set_ntypes(const int ntypes, Memory *memory, const int cop);
+
+   private:
+    int _ntypes, _cop;
+    Memory *_memory;
+  };
+  ForceConst force_const_single;
+  ForceConst force_const_double;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: The 'package intel' command is required for /intel styles
+
+Self-explanatory.
+
+E: Intel varient of lj/charmm/coul/charmm expects lj cutoff<=coulombic
+
+The intel accelerated version of the CHARMM style requires that the
+Lennard-Jones cutoff is not greater than the coulombic cutoff.
+
+*/
diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp
new file mode 100644
index 0000000000..006830a5fa
--- /dev/null
+++ b/src/USER-INTEL/pair_rebo_intel.cpp
@@ -0,0 +1,42 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#include "pair_rebo_intel.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairREBOIntel::PairREBOIntel(LAMMPS *lmp) : PairAIREBOIntel(lmp) {}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairREBOIntel::settings(int narg, char **arg)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+
+  cutlj = 0.0;
+  ljflag = torflag = 0;
+  //
+  // this one parameter for C-C interactions is different in REBO vs AIREBO
+  // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)
+  
+  PCCf_2_0 = 0.0;
+}
diff --git a/src/USER-INTEL/pair_rebo_intel.h b/src/USER-INTEL/pair_rebo_intel.h
new file mode 100644
index 0000000000..e76279a248
--- /dev/null
+++ b/src/USER-INTEL/pair_rebo_intel.h
@@ -0,0 +1,40 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Markus Hohnerbach (RWTH)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(rebo/intel,PairREBOIntel)
+
+#else
+
+#ifndef LMP_PAIR_REBO_INTEL_H
+#define LMP_PAIR_REBO_INTEL_H
+
+#include "pair_airebo_intel.h"
+
+namespace LAMMPS_NS {
+
+class PairREBOIntel : public PairAIREBOIntel {
+ public:
+  PairREBOIntel(class LAMMPS *);
+  virtual void settings(int, char **);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp
index 7a6b7afd92..fff104f39b 100644
--- a/src/USER-INTEL/pair_sw_intel.cpp
+++ b/src/USER-INTEL/pair_sw_intel.cpp
@@ -345,16 +345,17 @@ void PairSWIntel::eval(const int offload, const int vflag,
             if (jj < jnumhalf) ejnumhalf++;
           }
         }
-        int ejnum_pad = ejnum;
 
-        while ( (ejnum_pad % pad_width) != 0) {
-          tdelx[ejnum_pad] = (flt_t)0.0;
-          tdely[ejnum_pad] = (flt_t)0.0;
-          tdelz[ejnum_pad] = (flt_t)0.0;
-          trsq[ejnum_pad] = p2[3].cutsq + (flt_t)1.0;
-          tj[ejnum_pad] = nall;
-          if (!ONETYPE) tjtype[ejnum_pad] = 0;
-          ejnum_pad++;
+	int ejrem = ejnum & (pad_width - 1);
+	if (ejrem) ejrem = pad_width - ejrem;
+	const int ejnum_pad = ejnum + ejrem;
+	for (int jj = ejnum; jj < ejnum_pad; jj++) {
+          tdelx[jj] = (flt_t)0.0;
+          tdely[jj] = (flt_t)0.0;
+          tdelz[jj] = (flt_t)0.0;
+          trsq[jj] = p2[3].cutsq + (flt_t)1.0;
+          tj[jj] = nall;
+          if (!ONETYPE) tjtype[jj] = 0;
         }
 
         #if defined(LMP_SIMD_COMPILER)

From e34b20405c2807bc0638cf631fe3c4ee333f300a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Tue, 15 Aug 2017 21:10:05 -0400
Subject: [PATCH 363/439] Fix a couple of typos in the docs

---
 doc/src/accelerate_intel.txt | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/accelerate_intel.txt b/doc/src/accelerate_intel.txt
index f5e25d6b64..a7c3382caa 100644
--- a/doc/src/accelerate_intel.txt
+++ b/doc/src/accelerate_intel.txt
@@ -30,8 +30,8 @@ Dihedral Styles: charmm, harmonic, opls :l
 Fixes: nve, npt, nvt, nvt/sllod :l
 Improper Styles: cvff, harmonic :l
 Pair Styles: airebo, airebo/morse, buck/coul/cut, buck/coul/long, 
-buck, eam, eam/alloy, eam/fs, gayberne, charmm/coul/charmm, 
-charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, rebo,
+buck, eam, eam/alloy, eam/fs, gayberne, lj/charmm/coul/charmm, 
+lj/charmm/coul/long, lj/cut, lj/cut/coul/long, lj/long/coul/long, rebo,
 sw, tersoff :l
 K-Space Styles: pppm, pppm/disp :l
 :ule

From 7175abcc7170330109c954410f381172cfd1a232 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Wed, 16 Aug 2017 13:58:46 -0400
Subject: [PATCH 364/439] flag more pair styles as supporting USER-INTEL to
 match newly added code

---
 doc/src/Section_commands.txt | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index f1eb225fe5..571c6c4920 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -892,8 +892,8 @@ KOKKOS, o = USER-OMP, t = OPT.
 "hybrid"_pair_hybrid.html,
 "hybrid/overlay"_pair_hybrid.html,
 "adp (o)"_pair_adp.html,
-"airebo (o)"_pair_airebo.html,
-"airebo/morse (o)"_pair_airebo.html,
+"airebo (oi)"_pair_airebo.html,
+"airebo/morse (oi)"_pair_airebo.html,
 "beck (go)"_pair_beck.html,
 "body"_pair_body.html,
 "bop"_pair_bop.html,
@@ -927,8 +927,8 @@ KOKKOS, o = USER-OMP, t = OPT.
 "dpd/tstat (go)"_pair_dpd.html,
 "dsmc"_pair_dsmc.html,
 "eam (gkiot)"_pair_eam.html,
-"eam/alloy (gkot)"_pair_eam.html,
-"eam/fs (gkot)"_pair_eam.html,
+"eam/alloy (gkiot)"_pair_eam.html,
+"eam/fs (gkiot)"_pair_eam.html,
 "eim (o)"_pair_eim.html,
 "gauss (go)"_pair_gauss.html,
 "gayberne (gio)"_pair_gayberne.html,
@@ -942,9 +942,9 @@ KOKKOS, o = USER-OMP, t = OPT.
 "kim"_pair_kim.html,
 "lcbop"_pair_lcbop.html,
 "line/lj"_pair_line_lj.html,
-"lj/charmm/coul/charmm (ko)"_pair_charmm.html,
+"lj/charmm/coul/charmm (kio)"_pair_charmm.html,
 "lj/charmm/coul/charmm/implicit (ko)"_pair_charmm.html,
-"lj/charmm/coul/long (giko)"_pair_charmm.html,
+"lj/charmm/coul/long (gkio)"_pair_charmm.html,
 "lj/charmm/coul/msm"_pair_charmm.html,
 "lj/charmmfsw/coul/charmmfsh"_pair_charmm.html,
 "lj/charmmfsw/coul/long"_pair_charmm.html,
@@ -990,7 +990,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "polymorphic"_pair_polymorphic.html,
 "python"_pair_python.html,
 "reax"_pair_reax.html,
-"rebo (o)"_pair_airebo.html,
+"rebo (oi)"_pair_airebo.html,
 "resquared (go)"_pair_resquared.html,
 "snap"_pair_snap.html,
 "soft (go)"_pair_soft.html,

From 7ddcb6812b44cdd13ea4ce5278f57874f544d693 Mon Sep 17 00:00:00 2001
From: Steve Plimpton 
Date: Thu, 17 Aug 2017 16:02:20 -0600
Subject: [PATCH 365/439] patch 17Aug17

---
 doc/src/Manual.txt | 4 ++--
 src/version.h      | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index a840c2e0c6..bb2e1b8114 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 
 
 LAMMPS Users Manual
-
+
 
 
 
@@ -21,7 +21,7 @@
 

 
 LAMMPS Documentation :c,h3
-11 Aug 2017 version :c,h4
+17 Aug 2017 version :c,h4
 
 Version info: :h4
 
diff --git a/src/version.h b/src/version.h
index 0c7d5a2307..ff33fa3b06 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "11 Aug 2017"
+#define LAMMPS_VERSION "17 Aug 2017"

From 9e85b3178a14f45fc5ab88e1408e71dc15a4cf38 Mon Sep 17 00:00:00 2001
From: jrgissing 
Date: Thu, 17 Aug 2017 21:39:25 -0600
Subject: [PATCH 366/439] molecule maxspecial value corrected when specials
 autogenerated

---
 src/molecule.cpp | 52 +++++++++++++++++++++++++++++-------------------
 1 file changed, 31 insertions(+), 21 deletions(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index b0fec4bcbc..77ceea8781 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -615,14 +615,12 @@ void Molecule::read(int flag)
   }
 
   // auto-generate special bonds if needed and not in file
-  // set maxspecial on first pass, so allocate() has a size
 
   if (bondflag && specialflag == 0) {
     if (domain->box_exist == 0)
       error->all(FLERR,"Cannot auto-generate special bonds before "
                        "simulation box is defined");
 
-    maxspecial = atom->maxspecial;
     if (flag) {
       special_generate();
       specialflag = 1;
@@ -1115,6 +1113,9 @@ void Molecule::special_generate()
   tagint atom1,atom2;
   int count[natoms];
 
+  // temporary special array
+  tagint spec_temp[natoms][atom->maxspecial];
+  
   for (int i = 0; i < natoms; i++) count[i] = 0;
 
   // 1-2 neighbors
@@ -1126,10 +1127,10 @@ void Molecule::special_generate()
         atom2 = bond_atom[i][j]-1;
         nspecial[i][0]++;
         nspecial[atom2][0]++;
-        if (count[i] >= maxspecial || count[atom2] >= maxspecial)
+        if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
           error->one(FLERR,"Molecule auto special bond generation overflow");
-        special[i][count[i]++] = atom2 + 1;
-        special[atom2][count[atom2]++] = i + 1;
+        spec_temp[i][count[i]++] = atom2 + 1;
+        spec_temp[atom2][count[atom2]++] = i + 1;
       }
     }
   } else {
@@ -1138,9 +1139,9 @@ void Molecule::special_generate()
       for (int j = 0; j < num_bond[i]; j++) {
         atom1 = i;
         atom2 = bond_atom[i][j];
-        if (count[atom1] >= maxspecial)
+        if (count[atom1] >= atom->maxspecial)
           error->one(FLERR,"Molecule auto special bond generation overflow");
-        special[i][count[atom1]++] = atom2;
+        spec_temp[i][count[atom1]++] = atom2;
       }
     }
   }
@@ -1152,18 +1153,18 @@ void Molecule::special_generate()
   int dedup;
   for (int i = 0; i < natoms; i++) {
     for (int m = 0; m < nspecial[i][0]; m++) {
-      for (int j = 0; j < nspecial[special[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) {
         dedup = 0;
         for (int k =0; k < count[i]; k++) {
-          if (special[special[i][m]-1][j] == special[i][k] ||
-              special[special[i][m]-1][j] == i+1) {
+          if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] ||
+              spec_temp[spec_temp[i][m]-1][j] == i+1) {
             dedup = 1;
           }
         }
         if (!dedup) {
-          if (count[i] >= maxspecial)
+          if (count[i] >= atom->maxspecial)
             error->one(FLERR,"Molecule auto special bond generation overflow");
-          special[i][count[i]++] = special[special[i][m]-1][j];
+          spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j];
           nspecial[i][1]++;
         }
       }
@@ -1176,23 +1177,32 @@ void Molecule::special_generate()
 
   for (int i = 0; i < natoms; i++) {
     for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) {
-      for (int j = 0; j < nspecial[special[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) {
         dedup = 0;
         for (int k =0; k < count[i]; k++) {
-          if (special[special[i][m]-1][j] == special[i][k] ||
-              special[special[i][m]-1][j] == i+1) {
+          if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] ||
+              spec_temp[spec_temp[i][m]-1][j] == i+1) {
             dedup = 1;
           }
         }
         if (!dedup) {
-          if (count[i] >= maxspecial)
+          if (count[i] >= atom->maxspecial)
             error->one(FLERR,"Molecule auto special bond generation overflow");
-          special[i][count[i]++] = special[special[i][m]-1][j];
+          spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j];
           nspecial[i][2]++;
         }
       }
     }
   }
+  
+  maxspecial = 0;
+  for (int i = 0; i < natoms; i++)
+    maxspecial = MAX(maxspecial,nspecial[i][2]);
+  
+  memory->create(special,natoms,maxspecial,"molecule:special");
+  for (int i = 0; i < natoms; i++)
+    for (int j = 0; j < nspecial[i][2]; j++)
+      special[i][j] = spec_temp[i][j];
 }
 
 /* ----------------------------------------------------------------------
@@ -1473,7 +1483,7 @@ void Molecule::allocate()
   if (radiusflag) memory->create(radius,natoms,"molecule:radius");
   if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
 
-  // always allocate num_bond,num_angle,etc and special+nspecial
+  // always allocate num_bond,num_angle,etc and nspecial
   // even if not in molecule file, initialize to 0
   // this is so methods that use these arrays don't have to check they exist
 
@@ -1485,12 +1495,12 @@ void Molecule::allocate()
   for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
   memory->create(num_improper,natoms,"molecule:num_improper");
   for (int i = 0; i < natoms; i++) num_improper[i] = 0;
-
-  memory->create(special,natoms,maxspecial,"molecule:special");
-
   memory->create(nspecial,natoms,3,"molecule:nspecial");
   for (int i = 0; i < natoms; i++)
     nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
+  
+  if (specialflag) 
+    memory->create(special,natoms,maxspecial,"molecule:special");
 
   if (bondflag) {
     memory->create(bond_type,natoms,bond_per_atom,

From bf7cff73d42a2fc446942be5be736808bb484c98 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Fri, 18 Aug 2017 14:23:48 -0400
Subject: [PATCH 367/439] allocate the temporary special array on the heap and
 not the stack (it may get too big quickly) and clear the array before use.

---
 src/molecule.cpp | 39 ++++++++++++++++++++++-----------------
 1 file changed, 22 insertions(+), 17 deletions(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index 77ceea8781..3a93fdb1e2 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1113,9 +1113,12 @@ void Molecule::special_generate()
   tagint atom1,atom2;
   int count[natoms];
 
-  // temporary special array
-  tagint spec_temp[natoms][atom->maxspecial];
-  
+  // temporary array for special atoms
+
+  tagint **tmpspecial;
+  memory->create(tmpspecial,natoms,atom->maxspecial,"molecule:tmpspecial");
+  memset(&tmpspecial[0][0],0,sizeof(tagint)*natoms*atom->maxspecial);
+
   for (int i = 0; i < natoms; i++) count[i] = 0;
 
   // 1-2 neighbors
@@ -1129,8 +1132,8 @@ void Molecule::special_generate()
         nspecial[atom2][0]++;
         if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
           error->one(FLERR,"Molecule auto special bond generation overflow");
-        spec_temp[i][count[i]++] = atom2 + 1;
-        spec_temp[atom2][count[atom2]++] = i + 1;
+        tmpspecial[i][count[i]++] = atom2 + 1;
+        tmpspecial[atom2][count[atom2]++] = i + 1;
       }
     }
   } else {
@@ -1141,7 +1144,7 @@ void Molecule::special_generate()
         atom2 = bond_atom[i][j];
         if (count[atom1] >= atom->maxspecial)
           error->one(FLERR,"Molecule auto special bond generation overflow");
-        spec_temp[i][count[atom1]++] = atom2;
+        tmpspecial[i][count[atom1]++] = atom2;
       }
     }
   }
@@ -1153,18 +1156,18 @@ void Molecule::special_generate()
   int dedup;
   for (int i = 0; i < natoms; i++) {
     for (int m = 0; m < nspecial[i][0]; m++) {
-      for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
         dedup = 0;
         for (int k =0; k < count[i]; k++) {
-          if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] ||
-              spec_temp[spec_temp[i][m]-1][j] == i+1) {
+          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
             error->one(FLERR,"Molecule auto special bond generation overflow");
-          spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j];
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
           nspecial[i][1]++;
         }
       }
@@ -1177,32 +1180,34 @@ void Molecule::special_generate()
 
   for (int i = 0; i < natoms; i++) {
     for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) {
-      for (int j = 0; j < nspecial[spec_temp[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
         dedup = 0;
         for (int k =0; k < count[i]; k++) {
-          if (spec_temp[spec_temp[i][m]-1][j] == spec_temp[i][k] ||
-              spec_temp[spec_temp[i][m]-1][j] == i+1) {
+          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
             error->one(FLERR,"Molecule auto special bond generation overflow");
-          spec_temp[i][count[i]++] = spec_temp[spec_temp[i][m]-1][j];
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
           nspecial[i][2]++;
         }
       }
     }
   }
-  
+
   maxspecial = 0;
   for (int i = 0; i < natoms; i++)
     maxspecial = MAX(maxspecial,nspecial[i][2]);
-  
+
   memory->create(special,natoms,maxspecial,"molecule:special");
   for (int i = 0; i < natoms; i++)
     for (int j = 0; j < nspecial[i][2]; j++)
-      special[i][j] = spec_temp[i][j];
+      special[i][j] = tmpspecial[i][j];
+
+  memory->destroy(tmpspecial);
 }
 
 /* ----------------------------------------------------------------------

From d671a04274f9b3d7d0e07c7dd8ee04c7af24db5d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Fri, 18 Aug 2017 14:24:09 -0400
Subject: [PATCH 368/439] whitespace cleanup

---
 src/molecule.cpp | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index 3a93fdb1e2..7dbefdd82f 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -173,7 +173,7 @@ Molecule::~Molecule()
    compute center = geometric center of molecule
    also compute:
      dx = displacement of each atom from center
-     molradius = radius of molecule from center 
+     molradius = radius of molecule from center
        including finite-size particles or body particles
 ------------------------------------------------------------------------- */
 
@@ -474,7 +474,7 @@ void Molecule::read(int flag)
     } else if (strstr(line,"body")) {
       bodyflag = 1;
       avec_body = (AtomVecBody *) atom->style_match("body");
-      if (!avec_body) 
+      if (!avec_body)
         error->all(FLERR,"Molecule file requires atom style body");
       nmatch = sscanf(line,"%d %d",&nibody,&ndbody);
       nwant = 2;
@@ -486,7 +486,7 @@ void Molecule::read(int flag)
 
   // error checks
 
-  if (natoms < 1) 
+  if (natoms < 1)
     error->all(FLERR,"No count or invalid atom count in molecule file");
   if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
   if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
@@ -633,7 +633,7 @@ void Molecule::read(int flag)
 
   if (bodyflag) {
     radiusflag = 1;
-    if (natoms != 1) 
+    if (natoms != 1)
       error->all(FLERR,"Molecule natoms must be 1 for body particle");
     if (sizescale != 1.0)
       error->all(FLERR,"Molecule sizescale must be 1.0 for body particle");
@@ -1331,19 +1331,19 @@ void Molecule::body(int flag, int pflag, char *line)
     ncount = atom->count_words(line);
     if (ncount == 0)
       error->one(FLERR,"Too few values in body section of molecule file");
-    if (nword+ncount > nparam) 
+    if (nword+ncount > nparam)
       error->all(FLERR,"Too many values in body section of molecule file");
-    
+
     if (flag) {
       if (pflag == 0) {
         ibodyparams[nword++] = force->inumeric(FLERR,strtok(line," \t\n\r\f"));
         for (i = 1; i < ncount; i++)
-          ibodyparams[nword++] = 
+          ibodyparams[nword++] =
             force->inumeric(FLERR,strtok(NULL," \t\n\r\f"));
       } else {
         dbodyparams[nword++] = force->numeric(FLERR,strtok(line," \t\n\r\f"));
         for (i = 1; i < ncount; i++)
-          dbodyparams[nword++] = 
+          dbodyparams[nword++] =
             force->numeric(FLERR,strtok(NULL," \t\n\r\f"));
       }
     } else nword += ncount;
@@ -1503,8 +1503,8 @@ void Molecule::allocate()
   memory->create(nspecial,natoms,3,"molecule:nspecial");
   for (int i = 0; i < natoms; i++)
     nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
-  
-  if (specialflag) 
+
+  if (specialflag)
     memory->create(special,natoms,maxspecial,"molecule:special");
 
   if (bondflag) {

From 6aa756968d40f71b65af0e849bdd647b6d08da26 Mon Sep 17 00:00:00 2001
From: Amulya 
Date: Fri, 18 Aug 2017 15:21:49 -0400
Subject: [PATCH 369/439] Temper_NPT and example

New function that allows for parallel tempering (replica exchange) in MD in LAMMPS in the isothermal-isobaric ensemble (NPT)
Similar to temper which works in the canonical (NVT) ensemble.
An example is included that uses temper_npt
---
 src/REPLICA/data.peptide   | 6531 ++++++++++++++++++++++++++++++++++++
 src/REPLICA/in.temper_npt  |   32 +
 src/REPLICA/temper_npt.cpp |  381 +++
 src/REPLICA/temper_npt.h   |  118 +
 4 files changed, 7062 insertions(+)
 create mode 100644 src/REPLICA/data.peptide
 create mode 100644 src/REPLICA/in.temper_npt
 create mode 100644 src/REPLICA/temper_npt.cpp
 create mode 100644 src/REPLICA/temper_npt.h

diff --git a/src/REPLICA/data.peptide b/src/REPLICA/data.peptide
new file mode 100644
index 0000000000..f9dfb6e485
--- /dev/null
+++ b/src/REPLICA/data.peptide
@@ -0,0 +1,6531 @@
+LAMMPS Description
+ 
+        2004  atoms
+        1365  bonds
+         786  angles
+         207  dihedrals
+          12  impropers
+ 
+          14  atom types
+          18  bond types
+          31  angle types
+          21  dihedral types
+           2  improper types
+ 
+ 36.840194 64.211560 xlo xhi
+ 41.013691 68.385058 ylo yhi
+ 29.768095 57.139462 zlo zhi
+ 
+Masses
+ 
+  1 12.0110
+  2 12.0110
+  3 15.9990
+  4  1.0080
+  5 14.0070
+  6 12.0110
+  7 12.0110
+  8 12.0110
+  9 15.9990
+ 10  1.0080
+ 11  1.0080
+ 12 32.0660
+ 13 16.0000
+ 14  1.0100
+ 
+Pair Coeffs
+ 
+  1    0.110000    3.563595    0.110000    3.563595
+  2    0.080000    3.670503    0.010000    3.385415
+  3    0.120000    3.029056    0.120000    2.494516
+  4    0.022000    2.351973    0.022000    2.351973
+  5    0.200000    3.296325    0.200000    2.761786
+  6    0.020000    4.053589    0.010000    3.385415
+  7    0.055000    3.875410    0.010000    3.385415
+  8    0.070000    3.550053    0.070000    3.550053
+  9    0.152100    3.153782    0.152100    3.153782
+ 10    0.046000    0.400014    0.046000    0.400014
+ 11    0.030000    2.420037    0.030000    2.420037
+ 12    0.450000    3.563595    0.450000    3.563595
+ 13    0.152100    3.150570    0.152100    3.150570
+ 14    0.046000    0.400014    0.046000    0.400014
+ 
+Bond Coeffs
+ 
+  1  249.999999    1.490000
+  2  620.000001    1.230000
+  3  370.000000    1.345000
+  4  322.000001    1.111000
+  5  319.999999    1.430000
+  6  440.000000    0.997000
+  7  222.500001    1.538000
+  8  330.000001    1.080000
+  9  230.000000    1.490000
+ 10  309.000001    1.111000
+ 11  305.000000    1.375000
+ 12  340.000001    1.080000
+ 13  334.300000    1.411000
+ 14  545.000001    0.960000
+ 15  222.500001    1.530000
+ 16  198.000000    1.818000
+ 17  239.999999    1.816000
+ 18  450.000000    0.957200
+ 
+Angle Coeffs
+ 
+  1   33.000000  109.500000   30.000000    2.163000
+  2   50.000000  120.000000    0.000000    0.000000
+  3   34.000000  123.000000    0.000000    0.000000
+  4   80.000000  121.000000    0.000000    0.000000
+  5   80.000000  116.500000    0.000000    0.000000
+  6   80.000000  122.500000    0.000000    0.000000
+  7   35.500000  108.400000    5.400000    1.802000
+  8   50.000000  107.000000    0.000000    0.000000
+  9   70.000000  113.500000    0.000000    0.000000
+ 10   48.000000  108.000000    0.000000    0.000000
+ 11   35.000000  117.000000    0.000000    0.000000
+ 12   51.800000  107.500000    0.000000    0.000000
+ 13   33.430000  110.100000   22.530000    2.179000
+ 14   52.000000  108.000000    0.000000    0.000000
+ 15   50.000000  109.500000    0.000000    0.000000
+ 16   35.000000  111.000000    0.000000    0.000000
+ 17   45.800000  122.300000    0.000000    0.000000
+ 18   49.300000  107.500000    0.000000    0.000000
+ 19   40.000000  120.000000   35.000000    2.416200
+ 20   30.000000  120.000000   22.000000    2.152500
+ 21   45.200000  120.000000    0.000000    0.000000
+ 22   65.000000  108.000000    0.000000    0.000000
+ 23   35.500000  109.000000    5.400000    1.802000
+ 24   36.000000  115.000000    0.000000    0.000000
+ 25   58.350000  113.500000   11.160000    2.561000
+ 26   58.000000  114.500000    0.000000    0.000000
+ 27   26.500000  110.100000   22.530000    2.179000
+ 28   34.000000   95.000000    0.000000    0.000000
+ 29   46.100000  111.300000    0.000000    0.000000
+ 30   51.500000  109.500000    0.000000    0.000000
+ 31   55.000000  104.520000    0.000000    0.000000
+ 
+Dihedral Coeffs
+ 
+  1    0.200000   1 180    1.000000
+  2    1.800000   1   0    1.000000
+  3    0.000000   1   0    1.000000
+  4    1.600000   1   0    0.500000
+  5    2.500000   2 180    0.500000
+  6    2.500000   2 180    1.000000
+  7    0.600000   1   0    1.000000
+  8    0.200000   3   0    1.000000
+  9    0.230000   2 180    1.000000
+ 10    0.040000   3   0    1.000000
+ 11    1.400000   1   0    1.000000
+ 12    3.100000   2 180    1.000000
+ 13    4.200000   2 180    1.000000
+ 14    3.100000   2 180    0.500000
+ 15    0.990000   2 180    1.000000
+ 16    2.400000   2 180    1.000000
+ 17    0.195000   3   0    1.000000
+ 18    0.240000   1 180    0.500000
+ 19    0.370000   3   0    0.500000
+ 20    0.280000   3   0    1.000000
+ 21    0.010000   3   0    1.000000
+ 
+Improper Coeffs
+ 
+  1  120.000000    0.000000
+  2   20.000000    0.000000
+ 
+Atoms
+ 
+      1      1   1   0.510  43.99993  58.52678  36.78550   0   0   0
+      2      1   2  -0.270  45.10395  58.23499  35.86693   0   0   0
+      3      1   3  -0.510  43.81519  59.54928  37.43995   0   0   0
+      4      1   4   0.090  45.71714  57.34797  36.13434   0   0   0
+      5      1   4   0.090  45.72261  59.13657  35.67007   0   0   0
+      6      1   4   0.090  44.66624  58.09539  34.85538   0   0   0
+      7      1   5  -0.470  43.28193  57.47427  36.91953   0   0   0
+      8      1   6   0.070  42.07157  57.45486  37.62418   0   0   0
+      9      1   1   0.510  42.19985  57.57789  39.12163   0   0   0
+     10      1   3  -0.510  41.88641  58.62251  39.70398   0   0   0
+     11      1   7  -0.180  41.25052  56.15304  37.41811   0   0   0
+     12      1   8   0.000  40.88511  55.94638  35.97460   0   0   0
+     13      1   8  -0.115  41.48305  54.96372  35.11223   0   0   0
+     14      1   8  -0.115  39.74003  56.60996  35.46443   0   0   0
+     15      1   8  -0.115  41.02111  54.75715  33.80764   0   0   0
+     16      1   8  -0.115  39.26180  56.39194  34.12024   0   0   0
+     17      1   8   0.110  39.92330  55.46092  33.27135   0   0   0
+     18      1   9  -0.540  39.48164  55.22919  31.91865   0   0   0
+     19      1  10   0.310  43.60633  56.61693  36.52744   0   0   0
+     20      1   4   0.090  41.49619  58.31145  37.30543   0   0   0
+     21      1   4   0.090  41.88498  55.29476  37.72657   0   0   0
+     22      1   4   0.090  40.30899  56.19690  38.00627   0   0   0
+     23      1  11   0.115  42.31528  54.36176  35.44606   0   0   0
+     24      1  11   0.115  39.26330  57.31216  36.13230   0   0   0
+     25      1  11   0.115  41.62695  54.10606  33.19490   0   0   0
+     26      1  11   0.115  38.42147  56.98236  33.78612   0   0   0
+     27      1  10   0.430  38.78233  55.86217  31.74004   0   0   0
+     28      1   5  -0.470  42.79933  56.56370  39.79000   0   0   0
+     29      1   7  -0.020  42.96709  56.75379  41.28116   0   0   0
+     30      1   1   0.510  43.83019  55.68988  41.92255   0   0   0
+     31      1   3  -0.510  44.98521  55.93104  42.21713   0   0   0
+     32      1  10   0.310  43.13466  55.75696  39.30966   0   0   0
+     33      1   4   0.090  42.04692  56.86721  41.83507   0   0   0
+     34      1   4   0.090  43.52938  57.66324  41.43329   0   0   0
+     35      1   5  -0.470  43.26792  54.43342  42.07043   0   0   0
+     36      1   7  -0.020  43.92411  53.28930  42.63327   0   0   0
+     37      1   1   0.510  43.51012  53.02289  44.10510   0   0   0
+     38      1   3  -0.510  42.35086  53.07863  44.50806   0   0   0
+     39      1  10   0.310  42.28859  54.34993  41.90323   0   0   0
+     40      1   4   0.090  44.98464  53.47473  42.54797   0   0   0
+     41      1   4   0.090  43.49715  52.54787  41.97419   0   0   0
+     42      1   5  -0.470  44.51925  52.64535  44.88133   0   0   0
+     43      1   6   0.070  44.47588  52.35054  46.24397   0   0   0
+     44      1   1   0.510  45.40218  53.34579  46.94730   0   0   0
+     45      1   3  -0.510  45.23520  54.55893  46.92038   0   0   0
+     46      1   7  -0.180  44.77960  50.82831  46.50232   0   0   0
+     47      1   8   0.000  43.72184  49.84551  45.98093   0   0   0
+     48      1   8  -0.115  44.14810  49.00477  44.97195   0   0   0
+     49      1   8  -0.115  42.43499  49.66652  46.53541   0   0   0
+     50      1   8  -0.115  43.26154  48.00434  44.46769   0   0   0
+     51      1   8  -0.115  41.54732  48.79670  45.95416   0   0   0
+     52      1   8  -0.115  41.98220  47.90746  44.95574   0   0   0
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+   2004    641  14   0.417  56.55074  49.75049  48.61854   1   1   1
+ 
+Velocities
+ 
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+   1909   -0.002571   -0.007065    0.006215
+   1910   -0.004848   -0.014622    0.001577
+   1911   -0.004351   -0.002361    0.020679
+   1912    0.006139    0.001291    0.002464
+   1913    0.004939    0.003608    0.002097
+   1914    0.004274    0.000152    0.002451
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+   1917    0.012237   -0.003167    0.009134
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+   1919   -0.007883   -0.002056    0.002571
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+   1928   -0.015584   -0.009431   -0.007285
+   1929   -0.000101    0.008080   -0.015191
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+   1932    0.001709   -0.003220   -0.011865
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+   1936   -0.005815   -0.002965    0.000187
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+   1938   -0.010921   -0.007575   -0.002217
+   1939   -0.004740    0.002745    0.006330
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+   1941   -0.012191    0.004818    0.006605
+   1942   -0.003197   -0.004418   -0.003375
+   1943    0.003590   -0.017196    0.008070
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+   1968   -0.008229    0.002751    0.010337
+   1969   -0.002111   -0.006139    0.006236
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+   1971   -0.008026   -0.018580    0.028847
+   1972   -0.001966   -0.005103    0.002533
+   1973    0.025504   -0.012928    0.014439
+   1974    0.015919    0.008653   -0.013047
+   1975   -0.002145   -0.003853   -0.002353
+   1976    0.020573    0.023626    0.033600
+   1977    0.002418   -0.000127    0.000258
+   1978   -0.000168   -0.002747    0.002505
+   1979    0.011847    0.007945    0.003222
+   1980    0.002222   -0.001343    0.005437
+   1981   -0.004734    0.003071   -0.000955
+   1982    0.003752   -0.001882   -0.005052
+   1983   -0.008195    0.007844    0.004577
+   1984    0.007575    0.002209   -0.000466
+   1985   -0.005510    0.009650   -0.004399
+   1986    0.018263    0.019292   -0.008157
+   1987   -0.005098   -0.001581   -0.000328
+   1988   -0.004522   -0.021884   -0.005509
+   1989   -0.001598   -0.001668    0.002704
+   1990   -0.000494    0.002205    0.012458
+   1991    0.003153    0.001522    0.015672
+   1992   -0.000092   -0.002603    0.010098
+   1993    0.001919   -0.007389    0.001539
+   1994   -0.002690   -0.003376   -0.009963
+   1995   -0.005006    0.002932   -0.001670
+   1996   -0.003089   -0.005736    0.003689
+   1997    0.010713   -0.027613   -0.023000
+   1998   -0.006878    0.009457    0.006998
+   1999   -0.001817    0.000266   -0.004238
+   2000   -0.010974    0.005190    0.000117
+   2001   -0.008937   -0.003277    0.004337
+   2002   -0.000987   -0.001334   -0.004265
+   2003   -0.022280   -0.011677   -0.018343
+   2004   -0.010076   -0.005729   -0.026032
+ 
+Bonds
+ 
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+ 
+Dihedrals
+ 
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+   107   2     37     42     43     46
+   108  10     44     43     46     47
+   109   3     44     43     42     53
+   110   8     42     43     46     56
+   111   8     42     43     46     55
+   112   8     42     43     46     47
+   113   3     46     43     42     53
+   114   8     44     43     46     55
+   115   8     54     43     46     56
+   116   7     42     43     44     62
+   117   3     42     43     44     45
+   118   3     46     43     44     62
+   119   3     54     43     44     62
+   120   8     54     43     46     55
+   121   8     44     43     46     56
+   122   5     43     44     62     63
+   123   6     45     44     62     70
+   124   6     43     44     62     70
+   125   4     43     44     62     63
+   126  11     45     44     43     46
+   127   3     45     44     43     54
+   128   6     45     44     62     63
+   129   9     43     46     47     48
+   130   8     47     46     43     54
+   131   9     43     46     47     49
+   132   3     49     47     46     55
+   133  13     46     47     48     57
+   134  14     49     47     48     50
+   135   3     49     47     46     56
+   136  12     46     47     48     50
+   137  12     46     47     49     51
+   138  14     48     47     49     51
+   139  13     46     47     49     58
+   140   3     48     47     46     55
+   141   3     48     47     46     56
+   142  13     48     47     49     58
+   143  13     49     47     48     57
+   144  14     47     48     50     52
+   145  16     57     48     50     59
+   146  13     47     48     50     59
+   147  16     58     49     51     60
+   148  13     47     49     51     60
+   149  14     47     49     51     52
+   150  13     48     50     52     61
+   151  14     48     50     52     51
+   152  16     59     50     52     61
+   153  13     52     50     48     57
+   154  14     49     51     52     50
+   155  13     49     51     52     61
+   156  13     52     51     49     58
+   157  16     60     51     52     61
+   158  13     51     52     50     59
+   159  13     50     52     51     60
+   160   3     70     62     63     71
+   161   2     44     62     63     66
+   162   1     44     62     63     64
+   163   3     44     62     63     71
+   164   8     62     63     66     72
+   165   8     62     63     66     67
+   166   3     71     63     64     79
+   167   3     62     63     64     65
+   168   3     64     63     62     70
+   169   8     62     63     66     73
+   170   7     62     63     64     79
+   171   8     64     63     66     67
+   172   3     66     63     64     79
+   173   8     64     63     66     72
+   174   3     66     63     62     70
+   175   8     71     63     66     73
+   176   8     64     63     66     73
+   177   8     71     63     66     72
+   178   6     63     64     79     81
+   179   6     65     64     79     80
+   180   3     65     64     63     71
+   181   4     63     64     79     80
+   182   6     65     64     79     81
+   183   5     63     64     79     80
+   184  11     65     64     63     66
+   185   8     67     66     63     71
+   186  17     63     66     67     74
+   187  17     72     66     67     75
+   188  17     63     66     67     75
+   189  17     63     66     67     68
+   190  17     73     66     67     74
+   191  17     73     66     67     75
+   192  17     72     66     67     74
+   193  19     66     67     68     69
+   194  21     68     67     66     72
+   195  18     66     67     68     69
+   196  21     68     67     66     73
+   197  20     69     68     67     74
+   198  20     69     68     67     75
+   199  20     67     68     69     77
+   200  20     67     68     69     76
+   201  20     67     68     69     78
+   202   3     81     79     80     83
+   203   3     81     79     80     84
+   204   3     64     79     80     84
+   205   3     81     79     80     82
+   206   3     64     79     80     83
+   207   3     64     79     80     82
+ 
+Impropers
+ 
+     1   2      7      1      8     19
+     2   1      1      2      7      3
+     3   1      9      8     28     10
+     4   2     28      9     29     32
+     5   1     30     29     35     31
+     6   2     35     30     36     39
+     7   1     37     36     42     38
+     8   2     42     37     43     53
+     9   1     44     43     62     45
+    10   2     62     44     63     70
+    11   1     64     63     79     65
+    12   2     79     64     80     81
diff --git a/src/REPLICA/in.temper_npt b/src/REPLICA/in.temper_npt
new file mode 100644
index 0000000000..40db3c9604
--- /dev/null
+++ b/src/REPLICA/in.temper_npt
@@ -0,0 +1,32 @@
+# Solvated 5-mer peptide
+# Demonstrating temper_npt
+units		real
+atom_style	full
+
+pair_style	lj/charmm/coul/long 8.0 10.0 10.0
+bond_style      harmonic
+angle_style     charmm
+dihedral_style  charmm
+improper_style  harmonic
+kspace_style	pppm 0.0001
+
+read_data	data.peptide
+
+neighbor	2.0 bin
+neigh_modify	delay 5
+
+timestep	2.0
+
+thermo_style	custom step temp epair emol etotal press density
+thermo		50
+
+variable	temper_T world 275 280 285 290 295 300 305 310
+variable 	rep world 0 1 2 3 4 5 6 7 
+fix		myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000
+run		500
+temper_npt	2000 100 ${temper_T} myfix 0 58728 1 
+fix		2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+group		peptide type <= 12
+
+
+
diff --git a/src/REPLICA/temper_npt.cpp b/src/REPLICA/temper_npt.cpp
new file mode 100644
index 0000000000..a043c61407
--- /dev/null
+++ b/src/REPLICA/temper_npt.cpp
@@ -0,0 +1,381 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing Authors: Amulya K. Pervaje and Cody K. Addington
+   Contact Email: amulyapervaje@gmail.com
+   temper_npt is a modification of temper that is applicable to the NPT ensemble
+   uses the npt acceptance criteria for parallel tempering (replica exchange) as given in
+   Mori, Y .; Okamoto, Y . Generalized-Ensemble Algorithms for the Isobaric–Isothermal Ensemble. J. Phys. Soc. Japan 2010, 79, 74003.
+   
+   temper_npt  N M temp fix-ID seed1 seed2 pressure index(optional)
+   refer to documentation for temper, only difference with temper_npt is that the pressure is specified as the 7th argument, the 8th argument is the same optional index argument used in temper
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "temper_npt.h"
+#include "universe.h"
+#include "domain.h"
+#include "atom.h"
+#include "update.h"
+#include "integrate.h"
+#include "modify.h"
+#include "compute.h"
+#include "force.h"
+#include "output.h"
+#include "thermo.h"
+#include "fix.h"
+#include "random_park.h"
+#include "finish.h"
+#include "timer.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define TEMPER_DEBUG 0
+
+/* ---------------------------------------------------------------------- */
+
+TemperNpt::TemperNpt(LAMMPS *lmp) : Pointers(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+TemperNpt::~TemperNpt()
+{
+  MPI_Comm_free(&roots);
+  if (ranswap) delete ranswap;
+  delete ranboltz;
+  delete [] set_temp;
+  delete [] temp2world;
+  delete [] world2temp;
+  delete [] world2root;
+}
+
+/* ----------------------------------------------------------------------
+   perform tempering with inter-world swaps
+------------------------------------------------------------------------- */
+
+void TemperNpt::command(int narg, char **arg)
+{
+  if (universe->nworlds == 1)
+    error->all(FLERR,"Must have more than one processor partition to temper");
+  if (domain->box_exist == 0)
+    error->all(FLERR,"temper_npt command before simulation box is defined");
+  if (narg != 7 && narg != 8)
+    error->universe_all(FLERR,"Illegal temper command");
+
+  int nsteps = force->inumeric(FLERR,arg[0]);
+  nevery = force->inumeric(FLERR,arg[1]);
+  double temp = force->numeric(FLERR,arg[2]);
+  double press_set = force->numeric(FLERR,arg[6]);
+
+  for (whichfix = 0; whichfix < modify->nfix; whichfix++)
+    if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
+  if (whichfix == modify->nfix)
+    error->universe_all(FLERR,"Tempering fix ID is not defined");
+
+  seed_swap = force->inumeric(FLERR,arg[4]);
+  seed_boltz = force->inumeric(FLERR,arg[5]);
+
+  my_set_temp = universe->iworld;
+  if (narg == 8) my_set_temp = force->inumeric(FLERR,arg[6]);
+
+  // swap frequency must evenly divide total # of timesteps
+
+  if (nevery <= 0)
+    error->universe_all(FLERR,"Invalid frequency in temper command");
+  nswaps = nsteps/nevery;
+  if (nswaps*nevery != nsteps)
+    error->universe_all(FLERR,"Non integer # of swaps in temper command");
+
+  // fix style must be appropriate for temperature control, i.e. it needs
+  // to provide a working Fix::reset_target() and must not change the volume.
+
+  if ((strcmp(modify->fix[whichfix]->style,"npt") != 0)) error->universe_all(FLERR,"Tempering temperature fix is not supported");
+
+  // setup for long tempering run
+
+  update->whichflag = 1;
+  update->nsteps = nsteps;
+  update->beginstep = update->firststep = update->ntimestep;
+  update->endstep = update->laststep = update->firststep + nsteps;
+  if (update->laststep < 0)
+    error->all(FLERR,"Too many timesteps");
+
+  lmp->init();
+
+  // local storage
+
+  me_universe = universe->me;
+  MPI_Comm_rank(world,&me);
+  nworlds = universe->nworlds;
+  iworld = universe->iworld;
+  boltz = force->boltz;
+  nktv2p = force->nktv2p;
+
+  // pe_compute = ptr to thermo_pe compute
+  // notify compute it will be called at first swap
+
+  int id = modify->find_compute("thermo_pe");
+  if (id < 0) error->all(FLERR,"Tempering could not find thermo_pe compute");
+  Compute *pe_compute = modify->compute[id];
+  pe_compute->addstep(update->ntimestep + nevery);
+
+  // create MPI communicator for root proc from each world
+
+  int color;
+  if (me == 0) color = 0;
+  else color = 1;
+  MPI_Comm_split(universe->uworld,color,0,&roots);
+
+  // RNGs for swaps and Boltzmann test
+  // warm up Boltzmann RNG
+
+  if (seed_swap) ranswap = new RanPark(lmp,seed_swap);
+  else ranswap = NULL;
+  ranboltz = new RanPark(lmp,seed_boltz + me_universe);
+  for (int i = 0; i < 100; i++) ranboltz->uniform();
+
+  // world2root[i] = global proc that is root proc of world i
+
+  world2root = new int[nworlds];
+  if (me == 0)
+    MPI_Allgather(&me_universe,1,MPI_INT,world2root,1,MPI_INT,roots);
+  MPI_Bcast(world2root,nworlds,MPI_INT,0,world);
+
+  // create static list of set temperatures
+  // allgather tempering arg "temp" across root procs
+  // bcast from each root to other procs in world
+
+  set_temp = new double[nworlds];
+  if (me == 0) MPI_Allgather(&temp,1,MPI_DOUBLE,set_temp,1,MPI_DOUBLE,roots);
+  MPI_Bcast(set_temp,nworlds,MPI_DOUBLE,0,world);
+
+  // create world2temp only on root procs from my_set_temp
+  // create temp2world on root procs from world2temp,
+  //   then bcast to all procs within world
+
+  world2temp = new int[nworlds];
+  temp2world = new int[nworlds];
+  if (me == 0) {
+    MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots);
+    for (int i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i;
+  }
+  MPI_Bcast(temp2world,nworlds,MPI_INT,0,world);
+
+  // if restarting tempering, reset temp target of Fix to current my_set_temp
+
+  if (narg == 8) {
+    double new_temp = set_temp[my_set_temp];
+    modify->fix[whichfix]->reset_target(new_temp);
+  }
+
+  // setup tempering runs
+
+  int i,which,partner,swap,partner_set_temp,partner_world;
+  double pe,pe_partner, delr,boltz_factor,new_temp, press_units;
+
+  if (me_universe == 0 && universe->uscreen)
+    fprintf(universe->uscreen,"Setting up tempering ...\n");
+
+  update->integrate->setup();
+
+  if (me_universe == 0) {
+    if (universe->uscreen) {
+      fprintf(universe->uscreen,"Step");
+      for (int i = 0; i < nworlds; i++)
+        fprintf(universe->uscreen," T%d",i);
+      fprintf(universe->uscreen,"\n");
+    }
+    if (universe->ulogfile) {
+      fprintf(universe->ulogfile,"Step");
+      for (int i = 0; i < nworlds; i++)
+        fprintf(universe->ulogfile," T%d",i);
+      fprintf(universe->ulogfile,"\n");
+    }
+    print_status();
+  }
+
+  timer->init();
+  timer->barrier_start();
+
+  for (int iswap = 0; iswap < nswaps; iswap++) {
+
+    // run for nevery timesteps
+
+    update->integrate->run(nevery);
+
+    // compute PE
+    // notify compute it will be called at next swap
+
+    pe = pe_compute->compute_scalar();
+    pe_compute->addstep(update->ntimestep + nevery);
+    double boxlox=domain->boxlo[0];
+    double boxhix=domain->boxhi[0];
+    double boxloy=domain->boxlo[1];
+    double boxhiy=domain->boxhi[1];
+    double boxloz=domain->boxlo[2];
+    double boxhiz=domain->boxhi[2];
+    double vol = (boxhix - boxlox)*(boxhiy - boxloy)*(boxhiz - boxloz);
+    double vol_partner = vol;
+    // which = which of 2 kinds of swaps to do (0,1)
+
+    if (!ranswap) which = iswap % 2;
+    else if (ranswap->uniform() < 0.5) which = 0;
+    else which = 1;
+
+    // partner_set_temp = which set temp I am partnering with for this swap
+
+    if (which == 0) {
+      if (my_set_temp % 2 == 0) partner_set_temp = my_set_temp + 1;
+      else partner_set_temp = my_set_temp - 1;
+    } else {
+      if (my_set_temp % 2 == 1) partner_set_temp = my_set_temp + 1;
+      else partner_set_temp = my_set_temp - 1;
+    }
+
+    // partner = proc ID to swap with
+    // if partner = -1, then I am not a proc that swaps
+
+    partner = -1;
+    if (me == 0 && partner_set_temp >= 0 && partner_set_temp < nworlds) {
+      partner_world = temp2world[partner_set_temp];
+      partner = world2root[partner_world];
+    }
+
+    // swap with a partner, only root procs in each world participate
+    // hi proc sends PE to low proc
+    // lo proc make Boltzmann decision on whether to swap
+    // lo proc communicates decision back to hi proc
+
+    swap = 0;
+    if (partner != -1) {
+      if (me_universe > partner) {
+        MPI_Send(&pe,1,MPI_DOUBLE,partner,0,universe->uworld);
+	}
+      else {
+	MPI_Recv(&pe_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE);
+	}
+      if (me_universe > partner) {
+	MPI_Send(&vol,1, MPI_DOUBLE,partner,0,universe->uworld);
+	}
+      else {
+	MPI_Recv(&vol_partner,1,MPI_DOUBLE,partner,0,universe->uworld,MPI_STATUS_IGNORE);
+	}
+    // Acceptance criteria changed for NPT ensemble
+      if (me_universe < partner) {
+        press_units = press_set/nktv2p;
+        delr = (pe_partner - pe)*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp])) + press_units*(1.0/(boltz*set_temp[my_set_temp]) - 1.0/(boltz*set_temp[partner_set_temp]))*(vol_partner - vol);
+        boltz_factor = -delr;
+        if (boltz_factor >= 0.0) swap = 1;
+        else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1;
+      }
+
+      if (me_universe < partner)
+        MPI_Send(&swap,1,MPI_INT,partner,0,universe->uworld);
+      else
+        MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,MPI_STATUS_IGNORE);
+#ifdef TEMPER_DEBUG
+      if (me_universe < partner)
+        fprintf(universe->uscreen,"SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g, vol = %g %g\n",
+               me_universe,partner,swap,my_set_temp,partner_set_temp,
+               pe,pe_partner,boltz_factor,exp(boltz_factor), vol, vol_partner);
+#endif
+
+    }
+
+    // bcast swap result to other procs in my world
+
+    MPI_Bcast(&swap,1,MPI_INT,0,world);
+
+    // rescale kinetic energy via velocities if move is accepted
+
+    if (swap) scale_velocities(partner_set_temp,my_set_temp);
+
+    // if my world swapped, all procs in world reset temp target of Fix
+
+    if (swap) {
+      new_temp = set_temp[partner_set_temp];
+      modify->fix[whichfix]->reset_target(new_temp);
+    }
+
+    // update my_set_temp and temp2world on every proc
+    // root procs update their value if swap took place
+    // allgather across root procs
+    // bcast within my world
+
+    if (swap) my_set_temp = partner_set_temp;
+    if (me == 0) {
+      MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots);
+      for (i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i;
+    }
+    MPI_Bcast(temp2world,nworlds,MPI_INT,0,world);
+
+    // print out current swap status
+
+    if (me_universe == 0) print_status();
+  }
+
+  timer->barrier_stop();
+
+  update->integrate->cleanup();
+
+  Finish finish(lmp);
+  finish.end(1);
+
+  update->whichflag = 0;
+  update->firststep = update->laststep = 0;
+  update->beginstep = update->endstep = 0;
+}
+
+/* ----------------------------------------------------------------------
+   scale kinetic energy via velocities a la Sugita
+------------------------------------------------------------------------- */
+
+void TemperNpt::scale_velocities(int t_partner, int t_me)
+{
+  double sfactor = sqrt(set_temp[t_partner]/set_temp[t_me]);
+
+  double **v = atom->v;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+    v[i][0] = v[i][0]*sfactor;
+    v[i][1] = v[i][1]*sfactor;
+    v[i][2] = v[i][2]*sfactor;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 prints current tempering status
+------------------------------------------------------------------------- */
+
+void TemperNpt::print_status()
+{
+  if (universe->uscreen) {
+    fprintf(universe->uscreen,BIGINT_FORMAT,update->ntimestep);
+    for (int i = 0; i < nworlds; i++)
+      fprintf(universe->uscreen," %d",world2temp[i]);
+    fprintf(universe->uscreen,"\n");
+  }
+  if (universe->ulogfile) {
+    fprintf(universe->ulogfile,BIGINT_FORMAT,update->ntimestep);
+    for (int i = 0; i < nworlds; i++)
+      fprintf(universe->ulogfile," %d",world2temp[i]);
+    fprintf(universe->ulogfile,"\n");
+    fflush(universe->ulogfile);
+  }
+}
diff --git a/src/REPLICA/temper_npt.h b/src/REPLICA/temper_npt.h
new file mode 100644
index 0000000000..984f2839b1
--- /dev/null
+++ b/src/REPLICA/temper_npt.h
@@ -0,0 +1,118 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+   
+   Contributing Authors: Amulya K. Pervaje and Cody K. Addington
+   Contact Email: amulyapervaje@gmail.com
+   temper_npt is a modification of temper that is applicable to the NPT ensemble
+   uses the npt acceptance criteria for parallel tempering (replica exchange) as given in
+   Mori, Y .; Okamoto, Y . Generalized-Ensemble Algorithms for the Isobaric–Isothermal Ensemble. J. Phys. Soc. Japan 2010, 79, 74003.
+   
+   temper_npt  N M temp fix-ID seed1 seed2 pressure index(optional)
+   refer to documentation for temper, only difference with temper_npt is that the pressure is s
+pecified as the 7th argument, the 8th argument is the same optional index argument used in temp
+er
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(temper_npt,TemperNpt)
+
+#else
+
+#ifndef LMP_TEMPERNPT_H
+#define LMP_TEMPERNPT_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class TemperNpt : protected Pointers {
+ public:
+  TemperNpt(class LAMMPS *);
+  ~TemperNpt();
+  void command(int, char **);
+
+ private:
+  int me,me_universe;          // my proc ID in world and universe
+  int iworld,nworlds;          // world info
+  double boltz;                // copy from output->boltz
+  double nktv2p;
+  MPI_Comm roots;              // MPI comm with 1 root proc from each world
+  class RanPark *ranswap,*ranboltz;  // RNGs for swapping and Boltz factor
+  int nevery;                  // # of timesteps between swaps
+  int nswaps;                  // # of tempering swaps to perform
+  int seed_swap;               // 0 = toggle swaps, n = RNG for swap direction
+  int seed_boltz;              // seed for Boltz factor comparison
+  int whichfix;                // index of temperature fix to use
+  int fixstyle;                // what kind of temperature fix is used
+
+  int my_set_temp;             // which set temp I am simulating
+  double *set_temp;            // static list of replica set temperatures
+  int *temp2world;             // temp2world[i] = world simulating set temp i
+  int *world2temp;             // world2temp[i] = temp simulated by world i
+  int *world2root;             // world2root[i] = root proc of world i
+
+  void scale_velocities(int, int);
+  void print_status();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Must have more than one processor partition to temper
+
+Cannot use the temper command with only one processor partition.  Use
+the -partition command-line option.
+
+E: TemperNpt command before simulation box is defined
+
+The temper command cannot be used before a read_data, read_restart, or
+create_box command.
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Tempering fix ID is not defined
+
+The fix ID specified by the temper command does not exist.
+
+E: Invalid frequency in temper command
+
+Nevery must be > 0.
+
+E: Non integer # of swaps in temper command
+
+Swap frequency in temper command must evenly divide the total # of
+timesteps.
+
+E: Tempering temperature fix is not valid
+
+The fix specified by the temper command is not one that controls
+temperature (nvt or langevin).
+
+E: Too many timesteps
+
+The cummulative timesteps must fit in a 64-bit integer.
+
+E: Tempering could not find thermo_pe compute
+
+This compute is created by the thermo command.  It must have been
+explicitly deleted by a uncompute command.
+
+*/

From 6f66e6c45445bfbd459ac2beeeb7a8ea1fa1c083 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Fri, 18 Aug 2017 19:07:32 -0400
Subject: [PATCH 370/439] add new compute fragment/atom

---
 src/compute_cluster_atom.h    |   2 +-
 src/compute_fragment_atom.cpp | 210 ++++++++++++++++++++++++++++++++++
 src/compute_fragment_atom.h   |  67 +++++++++++
 3 files changed, 278 insertions(+), 1 deletion(-)
 create mode 100644 src/compute_fragment_atom.cpp
 create mode 100644 src/compute_fragment_atom.h

diff --git a/src/compute_cluster_atom.h b/src/compute_cluster_atom.h
index aae4747781..253396b40e 100644
--- a/src/compute_cluster_atom.h
+++ b/src/compute_cluster_atom.h
@@ -59,7 +59,7 @@ E: Cannot use compute cluster/atom unless atoms have IDs
 
 Atom IDs are used to identify clusters.
 
-E: Compute cluster/atom requires a pair style be defined
+E: Compute cluster/atom requires a pair style to be defined
 
 This is so that the pair style defines a cutoff distance which
 is used to find clusters.
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
new file mode 100644
index 0000000000..02a0b8e7dc
--- /dev/null
+++ b/src/compute_fragment_atom.cpp
@@ -0,0 +1,210 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include 
+#include "compute_fragment_atom.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "force.h"
+#include "pair.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "group.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeFragmentAtom::ComputeFragmentAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg),
+  fragmentID(NULL)
+{
+  if (narg != 3) error->all(FLERR,"Illegal compute fragment/atom command");
+
+  if (atom->avec->bonds_allow == 0)
+    error->all(FLERR,"Compute fragment/atom used when bonds are not allowed");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+  comm_forward = 1;
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeFragmentAtom::~ComputeFragmentAtom()
+{
+  memory->destroy(fragmentID);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeFragmentAtom::init()
+{
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Cannot use compute fragment/atom unless atoms have IDs");
+  if (force->bond == NULL)
+    error->all(FLERR,"Compute fragment/atom requires a bond style to be defined");
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"fragment/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute fragment/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeFragmentAtom::compute_peratom()
+{
+  int i,j,k;
+
+  invoked_peratom = update->ntimestep;
+
+  // grow fragmentID array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(fragmentID);
+    nmax = atom->nmax;
+    memory->create(fragmentID,nmax,"fragment/atom:fragmentID");
+    vector_atom = fragmentID;
+  }
+
+  int nbondlist = neighbor->nbondlist;
+  int **bondlist = neighbor->bondlist;
+
+  // if group is dynamic, insure ghost atom masks are current
+
+  if (group->dynamic[igroup]) {
+    commflag = 0;
+    comm->forward_comm_compute(this);
+  }
+
+  // every bond starts in its own fragment,
+  // with fragmentID = MIN(b1atomID,b2atomID)
+  // only bonds wholly contained in the group are considered
+
+  tagint *tag = atom->tag;
+  int *mask = atom->mask;
+
+  for (i = 0; i < nbondlist; i++) {
+    const int b1 = bondlist[i][0];
+    const int b2 = bondlist[i][1];
+
+    if ((mask[b1] & groupbit) && (mask[b2] & groupbit))
+      fragmentID[b1] = fragmentID[b2] = MIN(tag[b1],tag[b2]);
+    else fragmentID[b1] = fragmentID[b2] = 0;
+  }
+
+  // loop until no more changes on any proc:
+  // acquire fragmentIDs of ghost atoms
+  // loop over my atoms, and check atoms bound to it
+  // if both atoms are in fragment, assign lowest fragmentID to both
+  // iterate until no changes in my atoms
+  // then check if any proc made changes
+
+  commflag = 1;
+  int nlocal = atom->nlocal;
+  int *num_bond = atom->num_bond;
+  tagint **bond_atom = atom->bond_atom;
+
+  int change,done,anychange;
+
+  while (1) {
+    comm->forward_comm_compute(this);
+
+    change = 0;
+    while (1) {
+      done = 1;
+      for (i = 0; i < nlocal; i++) {
+        if (!(mask[i] & groupbit)) continue;
+        
+        for (j = 0; j < num_bond[i]; j++) {
+          k = bond_atom[i][j];
+          if (!(mask[k] & groupbit)) continue;
+          if (fragmentID[i] == fragmentID[k]) continue;
+
+          fragmentID[i] = fragmentID[k] = MIN(fragmentID[i],fragmentID[k]);
+          done = 0;
+        }
+      }
+      if (!done) change = 1;
+      if (done) break;
+    }
+
+    // stop if all procs are done
+
+    MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world);
+    if (!anychange) break;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeFragmentAtom::pack_forward_comm(int n, int *list, double *buf,
+                                          int pbc_flag, int *pbc)
+{
+  int i,j,m;
+
+  m = 0;
+  if (commflag) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = fragmentID[j];
+    }
+  } else {
+    int *mask = atom->mask;
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(mask[j]).d;
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeFragmentAtom::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  if (commflag)
+    for (i = first; i < last; i++) fragmentID[i] = buf[m++];
+  else {
+    int *mask = atom->mask;
+    for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeFragmentAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_fragment_atom.h b/src/compute_fragment_atom.h
new file mode 100644
index 0000000000..a56239dbda
--- /dev/null
+++ b/src/compute_fragment_atom.h
@@ -0,0 +1,67 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(fragment/atom,ComputeFragmentAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_FRAGMENT_ATOM_H
+#define LMP_COMPUTE_FRAGMENT_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeFragmentAtom : public Compute {
+ public:
+  ComputeFragmentAtom(class LAMMPS *, int, char **);
+  ~ComputeFragmentAtom();
+  void init();
+  void compute_peratom();
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  double memory_usage();
+
+ private:
+  int nmax,commflag;
+  double *fragmentID;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use compute fragment/atom unless atoms have IDs
+
+Atom IDs are used to identify fragments.
+
+E: Compute fragment/atom requires a bond style to be defined
+
+This is so that a bond list is generated which is used to find fragments.
+
+W: More than one compute fragment/atom
+
+It is not efficient to use compute fragment/atom  more than once.
+
+*/

From 2e6a928aa3150c608151ccebe8a3414da1a80530 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Fri, 18 Aug 2017 19:23:33 -0400
Subject: [PATCH 371/439] ignore file recently added to USER-INTEL

---
 src/.gitignore | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/.gitignore b/src/.gitignore
index 80166e260e..3a97524c82 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -57,6 +57,7 @@
 /intel_buffers.cpp
 /intel_buffers.h
 /intel_intrinsics.h
+/intel_intrinsics_airebo.h
 /intel_preprocess.h
 /intel_simd.h
 

From 44ccdb86df24ec1d8299ea198d0ce0c6e01a7b48 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Fri, 18 Aug 2017 19:24:39 -0400
Subject: [PATCH 372/439] add checks when reading QEQ parameter file to avoid
 segfaults and memory corruption on incorrect files

---
 src/QEQ/fix_qeq.cpp | 28 ++++++++++++++++++----------
 1 file changed, 18 insertions(+), 10 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index c5b566eef7..38bfec8b96 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -747,18 +747,26 @@ void FixQEq::read_file(char *file)
     nwords = atom->count_words(line);
     if (nwords == 0) continue;
 
-    // words = ptrs to all words in line
+    // must have 6 parameters per line.
 
-    nwords = 0;
-    words[nwords++] = strtok(line," \t\n\r\f");
-    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+    if (nwords < 6)
+      error->all(FLERR,"Invalid fix qeq parameter file");
 
-    itype = atoi(words[0]);
-    chi[itype]   = atof(words[1]);
-    eta[itype]   = atof(words[2]);
-    gamma[itype] = atof(words[3]);
-    zeta[itype]  = atof(words[4]);
-    zcore[itype] = atof(words[5]);
+
+    // words = ptrs to first 6 words in line
+
+    for (n=0, words[n] = strtok(line," \t\n\r\f");
+         n < 6;
+         words[++n] = strtok(NULL," \t\n\r\f"));
+
+    itype = force->inumeric(FLERR,words[0]);
+    if ((itype < 1) || (itype > atom->ntypes))
+      error->all(FLERR,"Invalid fix qeq parameter file");
+    chi[itype]   = force->numeric(FLERR,words[1]);
+    eta[itype]   = force->numeric(FLERR,words[2]);
+    gamma[itype] = force->numeric(FLERR,words[3]);
+    zeta[itype]  = force->numeric(FLERR,words[4]);
+    zcore[itype] = force->numeric(FLERR,words[5]);
   }
   delete [] words;
 }

From f945d4567d4f291fbf8c05ea22ec906ef3ee2ec9 Mon Sep 17 00:00:00 2001
From: Steve Plimpton 
Date: Fri, 18 Aug 2017 17:33:42 -0600
Subject: [PATCH 373/439] new USER-MESO package

---
 doc/src/Eqs/fix_mvv_dpd.jpg                   | Bin 0 -> 29281 bytes
 doc/src/Eqs/fix_mvv_dpd.tex                   |  21 +
 doc/src/Eqs/pair_edpd_force.jpg               | Bin 0 -> 32395 bytes
 doc/src/Eqs/pair_edpd_force.tex               |  33 +
 doc/src/Eqs/pair_edpd_gov.jpg                 | Bin 0 -> 17725 bytes
 doc/src/Eqs/pair_edpd_gov.tex                 |  15 +
 doc/src/Eqs/pair_edpd_heat.jpg                | Bin 0 -> 46952 bytes
 doc/src/Eqs/pair_edpd_heat.tex                |  29 +
 doc/src/Eqs/pair_edpd_kappa.jpg               | Bin 0 -> 5626 bytes
 doc/src/Eqs/pair_edpd_kappa.tex               |   9 +
 doc/src/Eqs/pair_mdpd_force.jpg               | Bin 0 -> 19465 bytes
 doc/src/Eqs/pair_mdpd_force.tex               |  17 +
 doc/src/Eqs/pair_tdpd_flux.jpg                | Bin 0 -> 22023 bytes
 doc/src/Eqs/pair_tdpd_flux.tex                |  21 +
 doc/src/Eqs/pair_tdpd_force.jpg               | Bin 0 -> 25842 bytes
 doc/src/Eqs/pair_tdpd_force.tex               |  29 +
 doc/src/Eqs/pair_tdpd_gov.jpg                 | Bin 0 -> 18141 bytes
 doc/src/Eqs/pair_tdpd_gov.tex                 |  13 +
 doc/src/JPG/examples_edpd.jpg                 | Bin 0 -> 15776 bytes
 doc/src/JPG/examples_mdpd.gif                 | Bin 0 -> 916813 bytes
 doc/src/JPG/examples_mdpd_first.jpg           | Bin 0 -> 115446 bytes
 doc/src/JPG/examples_mdpd_last.jpg            | Bin 0 -> 38463 bytes
 doc/src/JPG/examples_tdpd.jpg                 | Bin 0 -> 10789 bytes
 doc/src/Section_commands.txt                  |  11 +
 doc/src/Section_packages.txt                  |  65 +-
 doc/src/atom_style.txt                        |  46 +-
 doc/src/compute_edpd_temp_atom.txt            |  61 ++
 doc/src/compute_tdpd_cc_atom.txt              |  60 ++
 doc/src/fix_dpd_source.txt                    | 101 ++
 doc/src/fix_mvv_dpd.txt                       |  97 ++
 doc/src/pair_meso.txt                         | 277 +++++
 doc/src/read_data.txt                         |  54 +-
 doc/src/set.txt                               |  22 +-
 examples/USER/meso/README                     |  40 +
 examples/USER/meso/edpd/in.edpd               |  54 +
 .../USER/meso/edpd/log.16Aug17.edpd.g++.1     | 142 +++
 .../USER/meso/edpd/log.16Aug17.edpd.g++.4     | 142 +++
 .../meso/edpd/temp.profile.16Aug17.edpd.g++.1 |  24 +
 .../meso/edpd/temp.profile.16Aug17.edpd.g++.4 |  24 +
 examples/USER/meso/mdpd/in.mdpd               |  52 +
 .../USER/meso/mdpd/log.16Aug17.mdpd.g++.1     | 147 +++
 .../USER/meso/mdpd/log.16Aug17.mdpd.g++.4     | 147 +++
 .../meso/tdpd/cc.profile.16Aug17.tdpd.g++.1   |  24 +
 .../meso/tdpd/cc.profile.16Aug17.tdpd.g++.4   |  24 +
 examples/USER/meso/tdpd/in.tdpd               |  54 +
 .../USER/meso/tdpd/log.16Aug17.tdpd.g++.1     | 146 +++
 .../USER/meso/tdpd/log.16Aug17.tdpd.g++.4     | 146 +++
 src/Makefile                                  |   3 +-
 src/USER-MESO/README                          |  50 +
 src/USER-MESO/atom_vec_edpd.cpp               | 844 ++++++++++++++++
 src/USER-MESO/atom_vec_edpd.h                 |  68 ++
 src/USER-MESO/atom_vec_mdpd.cpp               | 951 ++++++++++++++++++
 src/USER-MESO/atom_vec_mdpd.h                 |  79 ++
 src/USER-MESO/atom_vec_tdpd.cpp               | 879 ++++++++++++++++
 src/USER-MESO/atom_vec_tdpd.h                 |  83 ++
 src/USER-MESO/compute_edpd_temp_atom.cpp      |  97 ++
 src/USER-MESO/compute_edpd_temp_atom.h        |  43 +
 src/USER-MESO/compute_tdpd_cc_atom.cpp        |  98 ++
 src/USER-MESO/compute_tdpd_cc_atom.h          |  44 +
 src/USER-MESO/fix_edpd_source.cpp             | 120 +++
 src/USER-MESO/fix_edpd_source.h               |  44 +
 src/USER-MESO/fix_mvv_dpd.cpp                 | 136 +++
 src/USER-MESO/fix_mvv_dpd.h                   |  45 +
 src/USER-MESO/fix_mvv_edpd.cpp                | 163 +++
 src/USER-MESO/fix_mvv_edpd.h                  |  45 +
 src/USER-MESO/fix_mvv_tdpd.cpp                | 156 +++
 src/USER-MESO/fix_mvv_tdpd.h                  |  46 +
 src/USER-MESO/fix_tdpd_source.cpp             | 120 +++
 src/USER-MESO/fix_tdpd_source.h               |  45 +
 src/USER-MESO/pair_edpd.cpp                   | 551 ++++++++++
 src/USER-MESO/pair_edpd.h                     |  85 ++
 src/USER-MESO/pair_mdpd.cpp                   | 425 ++++++++
 src/USER-MESO/pair_mdpd.h                     |  84 ++
 src/USER-MESO/pair_mdpd_rhosum.cpp            | 267 +++++
 src/USER-MESO/pair_mdpd_rhosum.h              |  50 +
 src/USER-MESO/pair_tdpd.cpp                   | 477 +++++++++
 src/USER-MESO/pair_tdpd.h                     |  81 ++
 src/atom.cpp                                  |  14 +-
 src/atom.h                                    |   9 +-
 src/set.cpp                                   |  72 +-
 src/set.h                                     |   3 +-
 81 files changed, 8358 insertions(+), 66 deletions(-)
 create mode 100644 doc/src/Eqs/fix_mvv_dpd.jpg
 create mode 100644 doc/src/Eqs/fix_mvv_dpd.tex
 create mode 100644 doc/src/Eqs/pair_edpd_force.jpg
 create mode 100644 doc/src/Eqs/pair_edpd_force.tex
 create mode 100644 doc/src/Eqs/pair_edpd_gov.jpg
 create mode 100644 doc/src/Eqs/pair_edpd_gov.tex
 create mode 100644 doc/src/Eqs/pair_edpd_heat.jpg
 create mode 100644 doc/src/Eqs/pair_edpd_heat.tex
 create mode 100644 doc/src/Eqs/pair_edpd_kappa.jpg
 create mode 100644 doc/src/Eqs/pair_edpd_kappa.tex
 create mode 100644 doc/src/Eqs/pair_mdpd_force.jpg
 create mode 100644 doc/src/Eqs/pair_mdpd_force.tex
 create mode 100644 doc/src/Eqs/pair_tdpd_flux.jpg
 create mode 100644 doc/src/Eqs/pair_tdpd_flux.tex
 create mode 100644 doc/src/Eqs/pair_tdpd_force.jpg
 create mode 100644 doc/src/Eqs/pair_tdpd_force.tex
 create mode 100644 doc/src/Eqs/pair_tdpd_gov.jpg
 create mode 100644 doc/src/Eqs/pair_tdpd_gov.tex
 create mode 100644 doc/src/JPG/examples_edpd.jpg
 create mode 100644 doc/src/JPG/examples_mdpd.gif
 create mode 100644 doc/src/JPG/examples_mdpd_first.jpg
 create mode 100644 doc/src/JPG/examples_mdpd_last.jpg
 create mode 100644 doc/src/JPG/examples_tdpd.jpg
 create mode 100644 doc/src/compute_edpd_temp_atom.txt
 create mode 100644 doc/src/compute_tdpd_cc_atom.txt
 create mode 100644 doc/src/fix_dpd_source.txt
 create mode 100644 doc/src/fix_mvv_dpd.txt
 create mode 100644 doc/src/pair_meso.txt
 create mode 100644 examples/USER/meso/README
 create mode 100644 examples/USER/meso/edpd/in.edpd
 create mode 100644 examples/USER/meso/edpd/log.16Aug17.edpd.g++.1
 create mode 100644 examples/USER/meso/edpd/log.16Aug17.edpd.g++.4
 create mode 100644 examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1
 create mode 100644 examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4
 create mode 100644 examples/USER/meso/mdpd/in.mdpd
 create mode 100644 examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1
 create mode 100644 examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4
 create mode 100644 examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1
 create mode 100644 examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4
 create mode 100644 examples/USER/meso/tdpd/in.tdpd
 create mode 100644 examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1
 create mode 100644 examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4
 create mode 100644 src/USER-MESO/README
 create mode 100644 src/USER-MESO/atom_vec_edpd.cpp
 create mode 100644 src/USER-MESO/atom_vec_edpd.h
 create mode 100644 src/USER-MESO/atom_vec_mdpd.cpp
 create mode 100644 src/USER-MESO/atom_vec_mdpd.h
 create mode 100644 src/USER-MESO/atom_vec_tdpd.cpp
 create mode 100644 src/USER-MESO/atom_vec_tdpd.h
 create mode 100644 src/USER-MESO/compute_edpd_temp_atom.cpp
 create mode 100644 src/USER-MESO/compute_edpd_temp_atom.h
 create mode 100644 src/USER-MESO/compute_tdpd_cc_atom.cpp
 create mode 100644 src/USER-MESO/compute_tdpd_cc_atom.h
 create mode 100644 src/USER-MESO/fix_edpd_source.cpp
 create mode 100644 src/USER-MESO/fix_edpd_source.h
 create mode 100644 src/USER-MESO/fix_mvv_dpd.cpp
 create mode 100644 src/USER-MESO/fix_mvv_dpd.h
 create mode 100644 src/USER-MESO/fix_mvv_edpd.cpp
 create mode 100644 src/USER-MESO/fix_mvv_edpd.h
 create mode 100644 src/USER-MESO/fix_mvv_tdpd.cpp
 create mode 100644 src/USER-MESO/fix_mvv_tdpd.h
 create mode 100644 src/USER-MESO/fix_tdpd_source.cpp
 create mode 100644 src/USER-MESO/fix_tdpd_source.h
 create mode 100644 src/USER-MESO/pair_edpd.cpp
 create mode 100644 src/USER-MESO/pair_edpd.h
 create mode 100644 src/USER-MESO/pair_mdpd.cpp
 create mode 100644 src/USER-MESO/pair_mdpd.h
 create mode 100644 src/USER-MESO/pair_mdpd_rhosum.cpp
 create mode 100644 src/USER-MESO/pair_mdpd_rhosum.h
 create mode 100644 src/USER-MESO/pair_tdpd.cpp
 create mode 100644 src/USER-MESO/pair_tdpd.h

diff --git a/doc/src/Eqs/fix_mvv_dpd.jpg b/doc/src/Eqs/fix_mvv_dpd.jpg
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diff --git a/doc/src/Eqs/fix_mvv_dpd.tex b/doc/src/Eqs/fix_mvv_dpd.tex
new file mode 100644
index 0000000000..4652d54b77
--- /dev/null
+++ b/doc/src/Eqs/fix_mvv_dpd.tex
@@ -0,0 +1,21 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+  v(t+\frac{\Delta t}{2}) = v(t) + \frac{\Delta t}{2}\cdot a(t),
+$$
+
+$$
+  r(t+\Delta t) = r(t) + \Delta t\cdot v(t+\frac{\Delta t}{2}),
+$$
+
+$$
+  a(t+\Delta t) = \frac{1}{m}\cdot F\left[ r(t+\Delta t), v(t) +\lambda \cdot \Delta t\cdot a(t)\right],
+$$
+
+$$
+  v(t+\Delta t) = v(t+\frac{\Delta t}{2}) + \frac{\Delta t}{2}\cdot a(t++\Delta t),
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_edpd_force.jpg b/doc/src/Eqs/pair_edpd_force.jpg
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diff --git a/doc/src/Eqs/pair_edpd_force.tex b/doc/src/Eqs/pair_edpd_force.tex
new file mode 100644
index 0000000000..f6a0ca0d3c
--- /dev/null
+++ b/doc/src/Eqs/pair_edpd_force.tex
@@ -0,0 +1,33 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+  \mathbf{F}_{ij}^{C} = \alpha_{ij}{\omega_{C}}(r_{ij})\mathbf{e}_{ij},
+$$
+
+$$
+  \mathbf{F}_{ij}^{D} = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij},
+$$
+
+$$
+  \mathbf{F}_{ij}^{R} = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij},
+$$
+
+$$
+  \omega_{C}(r) = 1 - r/r_c,
+$$
+
+$$
+  \alpha_{ij} = A\cdot k_B(T_i + T_j)/2,
+$$
+
+$$  
+  \omega_{D}(r) = \omega^2_{R}(r) = (1-r/r_c)^s,
+$$
+
+$$  
+  \sigma_{ij}^2 = 4\gamma k_B T_i T_j/(T_i + T_j),
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_edpd_gov.jpg b/doc/src/Eqs/pair_edpd_gov.jpg
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diff --git a/doc/src/Eqs/pair_edpd_gov.tex b/doc/src/Eqs/pair_edpd_gov.tex
new file mode 100644
index 0000000000..782cdec99e
--- /dev/null
+++ b/doc/src/Eqs/pair_edpd_gov.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+  \frac{\mathrm{d}^2 \mathbf{r}_i}{\mathrm{d} t^2}=
+  \frac{\mathrm{d} \mathbf{v}_i}{\mathrm{d} t}
+  =\mathbf{F}_{i}=\sum_{i\neq j}(\mathbf{F}_{ij}^{C}+\mathbf{F}_{ij}^{D}+\mathbf{F}_{ij}^{R}),
+$$
+
+$$
+  C_v\frac{\mathrm{d} T_i}{\mathrm{d} t}= q_{i} = \sum_{i\neq j}(q_{ij}^{C}+q_{ij}^{V}+q_{ij}^{R}),
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_edpd_heat.jpg b/doc/src/Eqs/pair_edpd_heat.jpg
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diff --git a/doc/src/Eqs/pair_edpd_heat.tex b/doc/src/Eqs/pair_edpd_heat.tex
new file mode 100644
index 0000000000..241a1bad64
--- /dev/null
+++ b/doc/src/Eqs/pair_edpd_heat.tex
@@ -0,0 +1,29 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+  q_i^C = \sum_{j \ne i} k_{ij} \omega_{CT}(r_{ij}) \left( \frac{1}{T_i} - \frac{1}{T_j} \right),
+$$  
+  
+$$
+  q_i^V = \frac{1}{2 C_v}\sum_{j \ne i}{ \left\{ \omega_D(r_{ij})\left[\gamma_{ij} \left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right)^2 - \frac{\left( \sigma _{ij} \right)^2}{m}\right] - \sigma _{ij} \omega_R(r_{ij})\left( \mathbf{e}_{ij} \cdot \mathbf{v}_{ij} \right){\xi_{ij}} \right\} },
+$$  
+
+$$
+  q_i^R = \sum_{j \ne i} \beta _{ij} \omega_{RT}(r_{ij}) d {t^{ - 1/2}} \xi_{ij}^e,
+$$
+
+$$
+  \omega_{CT}(r)=\omega_{RT}^2(r)=\left(1-r/r_{ct}\right)^{s_T},
+$$
+
+$$
+  k_{ij}=C_v^2\kappa(T_i + T_j)^2/4k_B,
+$$
+
+$$
+  \beta_{ij}^2=2k_Bk_{ij},
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_edpd_kappa.jpg b/doc/src/Eqs/pair_edpd_kappa.jpg
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diff --git a/doc/src/Eqs/pair_mdpd_force.tex b/doc/src/Eqs/pair_mdpd_force.tex
new file mode 100644
index 0000000000..b5c8d9be4a
--- /dev/null
+++ b/doc/src/Eqs/pair_mdpd_force.tex
@@ -0,0 +1,17 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+  \mathbf{F}_{ij}^C = Aw_c(r_{ij})\mathbf{e}_{ij} + B(\rho_i+\rho_j)w_d(r_{ij})\mathbf{e}_{ij},
+$$
+
+$$
+  \mathbf{F}_{ij}^{D} = -\gamma {\omega_{D}}(r_{ij})(\mathbf{e}_{ij} \cdot \mathbf{v}_{ij})\mathbf{e}_{ij},
+$$
+
+$$
+  \mathbf{F}_{ij}^{R} = \sigma {\omega_{R}}(r_{ij}){\xi_{ij}}\Delta t^{-1/2} \mathbf{e}_{ij},
+$$
+
+\end{document}
diff --git a/doc/src/Eqs/pair_tdpd_flux.jpg b/doc/src/Eqs/pair_tdpd_flux.jpg
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diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index 571c6c4920..fda727ec05 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -685,6 +685,7 @@ package"_Section_start.html#start_3.
 "drude"_fix_drude.html,
 "drude/transform/direct"_fix_drude_transform.html,
 "drude/transform/reverse"_fix_drude_transform.html,
+"edpd/source"_fix_dpd_source.html,
 "eos/cv"_fix_eos_cv.html,
 "eos/table"_fix_eos_table.html,
 "eos/table/rx"_fix_eos_table_rx.html,
@@ -704,6 +705,9 @@ package"_Section_start.html#start_3.
 "meso"_fix_meso.html,
 "manifoldforce"_fix_manifoldforce.html,
 "meso/stationary"_fix_meso_stationary.html,
+"mvv/dpd"_fix_mvv_dpd.html,
+"mvv/edpd"_fix_mvv_dpd.html,
+"mvv/tdpd"_fix_mvv_dpd.html,
 "nve/dot"_fix_nve_dot.html,
 "nve/dotc/langevin"_fix_nve_dotc_langevin.html,
 "nve/manifold/rattle"_fix_nve_manifold_rattle.html,
@@ -732,6 +736,7 @@ package"_Section_start.html#start_3.
 "smd/move/triangulated/surface"_fix_smd_move_triangulated_surface.html,
 "smd/setvel"_fix_smd_setvel.html,
 "smd/wall/surface"_fix_smd_wall_surface.html,
+"tdpd/source"_fix_dpd_source.html,
 "temp/rescale/eff"_fix_temp_rescale_eff.html,
 "ti/spring"_fix_ti_spring.html,
 "ttm/mod"_fix_ttm.html,
@@ -836,6 +841,7 @@ package"_Section_start.html#start_3.
 "cnp/atom"_compute_cnp_atom.html,
 "dpd"_compute_dpd.html,
 "dpd/atom"_compute_dpd_atom.html,
+"edpd/temp/atom"_compute_edpd_temp_atom.html,
 "fep"_compute_fep.html,
 "force/tally"_compute_tally.html,
 "heat/flux/tally"_compute_tally.html,
@@ -868,6 +874,7 @@ package"_Section_start.html#start_3.
 "smd/ulsph/stress"_compute_smd_ulsph_stress.html,
 "smd/vol"_compute_smd_vol.html,
 "stress/tally"_compute_tally.html,
+"tdpd/cc/atom"_compute_tdpd_cc_atom.html,
 "temp/drude"_compute_temp_drude.html,
 "temp/eff"_compute_temp_eff.html,
 "temp/deform/eff"_compute_temp_deform_eff.html,
@@ -1024,6 +1031,7 @@ package"_Section_start.html#start_3.
 "eam/cd (o)"_pair_eam.html,
 "edip (o)"_pair_edip.html,
 "edip/multi"_pair_edip.html,
+"edpd"_pair_meso.html,
 "eff/cut"_pair_eff.html,
 "exp6/rx"_pair_exp6_rx.html,
 "gauss/cut"_pair_gauss.html,
@@ -1041,6 +1049,8 @@ package"_Section_start.html#start_3.
 "lj/sdk (gko)"_pair_sdk.html,
 "lj/sdk/coul/long (go)"_pair_sdk.html,
 "lj/sdk/coul/msm (o)"_pair_sdk.html,
+"mdpd"_pair_meso.html,
+"mdpd/rhosum"_pair_meso.html,
 "meam/c"_pair_meam.html,
 "meam/spline (o)"_pair_meam_spline.html,
 "meam/sw/spline"_pair_meam_sw_spline.html,
@@ -1074,6 +1084,7 @@ package"_Section_start.html#start_3.
 "sph/taitwater/morris"_pair_sph_taitwater_morris.html,
 "srp"_pair_srp.html,
 "table/rx"_pair_table_rx.html,
+"tdpd"_pair_meso.html,
 "tersoff/table (o)"_pair_tersoff.html,
 "thole"_pair_thole.html,
 "tip4p/long/soft (o)"_pair_lj_soft.html :tb(c=4,ea=c)
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index 16864bcdc4..6122dfac78 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -112,7 +112,7 @@ Package, Description, Doc page, Example, Library
 "REPLICA"_#REPLICA, multi-replica methods, "Section 6.6.5"_Section_howto.html#howto_5, tad, -
 "RIGID"_#RIGID, rigid bodies and constraints, "fix rigid"_fix_rigid.html, rigid, -
 "SHOCK"_#SHOCK, shock loading methods, "fix msst"_fix_msst.html, -, -
-"SNAP"_#SNAP, quantum-fitted potential, "pair snap"_pair_snap.html, snap, -
+"SNAP"_#SNAP, quantum-fitted potential, "pair_style snap"_pair_snap.html, snap, -
 "SRD"_#SRD, stochastic rotation dynamics, "fix srd"_fix_srd.html, srd, -
 "VORONOI"_#VORONOI, Voronoi tesselation, "compute voronoi/atom"_compute_voronoi_atom.html, -, ext :tb(ea=c,ca1=l)
 
@@ -134,6 +134,7 @@ Package, Description, Doc page, Example, Library
 "USER-LB"_#USER-LB, Lattice Boltzmann fluid,"fix lb/fluid"_fix_lb_fluid.html, USER/lb, -
 "USER-MANIFOLD"_#USER-MANIFOLD, motion on 2d surfaces,"fix manifoldforce"_fix_manifoldforce.html, USER/manifold, -
 "USER-MEAMC"_#USER-MEAMC, modified EAM potential (C++), "pair_style meam/c"_pair_meam.html, meam, -
+"USER-MESO"_#USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, -
 "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -
 "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, -
 "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext
@@ -1342,7 +1343,7 @@ make machine :pre
 [Supporting info:]
 
 src/SNAP: filenames -> commands
-"pair snap"_pair_snap.html
+"pair_style snap"_pair_snap.html
 "compute sna/atom"_compute_sna_atom.html
 "compute snad/atom"_compute_sna_atom.html
 "compute snav/atom"_compute_sna_atom.html
@@ -1556,7 +1557,7 @@ make machine :pre
 
 src/USER-AWPMD: filenames -> commands
 src/USER-AWPMD/README
-"pair awpmd/cut"_pair_awpmd.html
+"pair_style awpmd/cut"_pair_awpmd.html
 examples/USER/awpmd :ul
 
 :line
@@ -1745,12 +1746,12 @@ src/USER-DPD: filenames -> commands
 "fix eos/table/rx"_fix_eos_table_rx.html
 "fix shardlow"_fix_shardlow.html
 "fix rx"_fix_rx.html
-"pair table/rx"_pair_table_rx.html
-"pair dpd/fdt"_pair_dpd_fdt.html
-"pair dpd/fdt/energy"_pair_dpd_fdt.html
-"pair exp6/rx"_pair_exp6_rx.html
-"pair multi/lucy"_pair_multi_lucy.html
-"pair multi/lucy/rx"_pair_multi_lucy_rx.html
+"pair_style table/rx"_pair_table_rx.html
+"pair_style dpd/fdt"_pair_dpd_fdt.html
+"pair_style dpd/fdt/energy"_pair_dpd_fdt.html
+"pair_style exp6/rx"_pair_exp6_rx.html
+"pair_style multi/lucy"_pair_multi_lucy.html
+"pair_style multi/lucy/rx"_pair_multi_lucy_rx.html
 examples/USER/dpd :ul
 
 :line
@@ -1785,8 +1786,8 @@ src/USER-DRUDE/README
 "fix drude"_fix_drude.html
 "fix drude/transform/*"_fix_drude_transform.html
 "compute temp/drude"_compute_temp_drude.html
-"pair thole"_pair_thole.html
-"pair lj/cut/thole/long"_pair_thole.html
+"pair_style thole"_pair_thole.html
+"pair_style lj/cut/thole/long"_pair_thole.html
 examples/USER/drude
 tools/drude :ul
 
@@ -1824,8 +1825,8 @@ src/USER-EFF/README
 "fix npt/eff"_fix_nh_eff.html
 "fix langevin/eff"_fix_langevin_eff.html
 "compute temp/eff"_compute_temp_eff.html
-"pair eff/cut"_pair_eff.html
-"pair eff/inline"_pair_eff.html
+"pair_style eff/cut"_pair_eff.html
+"pair_style eff/inline"_pair_eff.html
 examples/USER/eff
 tools/eff/README
 tools/eff
@@ -2155,11 +2156,47 @@ make machine :pre
 
 src/USER-MEAMC: filenames -> commands
 src/USER-MEAMC/README
-"pair meam/c"_pair_meam.html
+"pair_style meam/c"_pair_meam.html
 examples/meam :ul
 
 :line
 
+USER-MESO package :link(USER-MESO),h4
+
+[Contents:]
+
+Several extensions of the the dissipative particle dynamics (DPD)
+method.  Specifically, energy-conserving DPD (eDPD) that can model
+non-isothermal processes, many-body DPD (mDPD) for simulating
+vapor-liquid coexistence, and transport DPD (tDPD) for modeling
+advection-diffuion-reaction systems. The equations of motion of these
+DPD extensions are integrated through a modified velocity-Verlet (MVV)
+algorithm.
+
+[Author:] Zhen Li (Division of Applied Mathematics, Brown University)
+
+[Install or un-install:]
+  
+make yes-user-meso
+make machine :pre
+ 
+make no-user-meso
+make machine :pre
+ 
+[Supporting info:]
+
+src/USER-MESO: filenames -> commands
+src/USER-MESO/README
+"atom_style edpd"_atom_style.html
+"pair_style edpd"_pair_meso.html
+"pair_style mdpd"_pair_meso.html
+"pair_style tdpd"_pair_meso.html
+"fix mvv/dpd"_fix_mvv.html
+examples/USER/meso
+http://lammps.sandia.gov/movies.html#mesodpd :ul
+
+:line
+
 USER-MOLFILE package :link(USER-MOLFILE),h4
 
 [Contents:]
diff --git a/doc/src/atom_style.txt b/doc/src/atom_style.txt
index 077636dfd1..49d9dde791 100644
--- a/doc/src/atom_style.txt
+++ b/doc/src/atom_style.txt
@@ -13,17 +13,19 @@ atom_style command :h3
 atom_style style args :pre
 
 style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \
-        {dpd} or {electron} or {ellipsoid} or {full} or {line} or {meso} or \
-        {molecular} or {peri} or {smd} or {sphere} or {tri} or \
-        {template} or {hybrid} :ulb,l
+        {dpd} or {edpd} or {mdpd} or {tdpd} or {electron} or {ellipsoid} or \
+        {full} or {line} or {meso} or {molecular} or {peri} or {smd} or \
+        {sphere} or {tri} or {template} or {hybrid} :ulb,l
   args = none for any style except the following
-  {body} args = bstyle bstyle-args
-    bstyle = style of body particles
-    bstyle-args = additional arguments specific to the bstyle
-                  see the "body"_body.html doc page for details
-  {template} args = template-ID
-    template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
-  {hybrid} args = list of one or more sub-styles, each with their args :pre
+    {body} args = bstyle bstyle-args
+      bstyle = style of body particles
+      bstyle-args = additional arguments specific to the bstyle
+                    see the "body"_body.html doc page for details
+    {tdpd} arg = Nspecies
+      Nspecies = # of chemical species
+    {template} arg = template-ID
+      template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command
+    {hybrid} args = list of one or more sub-styles, each with their args :pre
 
 accelerated styles (with same args) = {angle/kk} or {atomic/kk} or {bond/kk} or {charge/kk} or {full/kk} or {molecular/kk} :l
 :ule
@@ -36,7 +38,8 @@ atom_style full
 atom_style body nparticle 2 10
 atom_style hybrid charge bond
 atom_style hybrid charge body nparticle 2 5
-atom_style template myMols :pre
+atom_style template myMols 
+atom_style tdpd 2 :pre
 
 [Description:]
 
@@ -74,6 +77,9 @@ quantities.
 {charge} | charge | atomic system with charges |
 {dipole} | charge and dipole moment | system with dipolar particles |
 {dpd} | internal temperature and internal energies | DPD particles |
+{edpd} | temperature and heat capacity | eDPD particles |
+{mdpd} | density | mDPD particles |
+{tdpd} | chemical concentration | tDPD particles |
 {electron} | charge and spin and eradius | electronic force field |
 {ellipsoid} | shape, quaternion, angular momentum | aspherical particles |
 {full} | molecular + charge | bio-molecules |
@@ -145,6 +151,19 @@ properties with internal temperature (dpdTheta), internal conductive
 energy (uCond), internal mechanical energy (uMech), and internal
 chemical energy (uChem).
 
+The {edpd} style is for energy-conserving dissipative particle
+dynamics (eDPD) particles which store a temperature (edpd_temp), and
+heat capacity(edpd_cv).
+
+The {mdpd} style is for many-body dissipative particle dynamics (mDPD)
+particles which store a density (rho) for considering
+density-dependent many-body interactions.
+
+The {tdpd} style is for transport dissipative particle dynamics (tDPD)
+particles which store a set of chemical concentration. An integer
+"cc_species" is required to specify the number of chemical species
+involved in a tDPD system.
+
 The {meso} style is for smoothed particle hydrodynamics (SPH)
 particles which store a density (rho), energy (e), and heat capacity
 (cv).
@@ -284,6 +303,11 @@ force fields"_pair_eff.html.
 The {dpd} style is part of the USER-DPD package for dissipative
 particle dynamics (DPD).
 
+The {edpd}, {mdpd}, and {tdpd} styles are part of the USER-MESO package 
+for energy-conserving dissipative particle dynamics (eDPD), many-body 
+dissipative particle dynamics (mDPD), and transport dissipative particle 
+dynamics (tDPD), respectively.
+
 The {meso} style is part of the USER-SPH package for smoothed particle
 hydrodynamics (SPH).  See "this PDF
 guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS.
diff --git a/doc/src/compute_edpd_temp_atom.txt b/doc/src/compute_edpd_temp_atom.txt
new file mode 100644
index 0000000000..30f8c1043a
--- /dev/null
+++ b/doc/src/compute_edpd_temp_atom.txt
@@ -0,0 +1,61 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute edpd/temp/atom command :h3
+
+[Syntax:]
+
+compute ID group-ID edpd/temp/atom :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+edpd/temp/atom = style name of this compute command :ul
+
+[Examples:]
+
+compute 1 all edpd/temp/atom :pre
+
+[Description:]
+
+Define a computation that calculates the per-atom temperature
+for each eDPD particle in a group.
+
+The temperature is a local temperature derived from the internal energy 
+of each eDPD particle based on the local equilibrium hypothesis.
+For more details please see "(Espanol1997)"_#Espanol1997 and "(Li2014)"_#Li2014.
+
+[Output info:]
+
+This compute calculates a per-atom vector, which can be accessed by
+any command that uses per-atom values from a compute as input. See
+"Section 6.15"_Section_howto.html#howto_15 for an overview of
+LAMMPS output options.
+
+The per-atom vector values will be in temperature "units"_units.html.
+
+[Restrictions:]
+
+This compute is part of the USER-MESO package.  It is only enabled if
+LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"pair_style edpd"_pair_meso.html
+
+[Default:] none
+
+:line
+
+:link(Espanol1997)
+[(Espanol1997)] Espanol, Europhys Lett, 40(6): 631-636 (1997).  DOI:
+10.1209/epl/i1997-00515-8
+
+:link(Li2014)
+[(Li2014)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265:
+113-127 (2014).  DOI: 10.1016/j.jcp.2014.02.003.
+
diff --git a/doc/src/compute_tdpd_cc_atom.txt b/doc/src/compute_tdpd_cc_atom.txt
new file mode 100644
index 0000000000..58a49fa59f
--- /dev/null
+++ b/doc/src/compute_tdpd_cc_atom.txt
@@ -0,0 +1,60 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+compute tdpd/cc/atom command :h3
+
+[Syntax:]
+
+compute ID group-ID tdpd/cc/atom index :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+tdpd/cc/atom = style name of this compute command 
+index = index of chemical species (1 to Nspecies) :ul
+
+[Examples:]
+
+compute 1 all tdpd/cc/atom 2 :pre
+
+[Description:]
+
+Define a computation that calculates the per-atom chemical
+concentration of a specified species for each tDPD particle in a
+group.
+
+The chemical concentration of each species is defined as the number of
+molecules carried by a tDPD particle for dilute solution.  For more
+details see "(Li2015)"_#Li2015.
+
+[Output info:]
+
+This compute calculates a per-atom vector, which can be accessed by
+any command that uses per-atom values from a compute as input. See
+"Section 6.15"_Section_howto.html#howto_15 for an overview of
+LAMMPS output options.
+
+The per-atom vector values will be in the units of chemical species 
+per unit mass.
+
+[Restrictions:]
+
+This compute is part of the USER-MESO package.  It is only enabled if
+LAMMPS was built with that package.  See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"pair_style tdpd"_pair_meso.html
+
+[Default:] none
+
+:line
+
+:link(Li2015)
+[(Li2015)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143:
+014101 (2015).  DOI: 10.1063/1.4923254
+
diff --git a/doc/src/fix_dpd_source.txt b/doc/src/fix_dpd_source.txt
new file mode 100644
index 0000000000..de035a94b4
--- /dev/null
+++ b/doc/src/fix_dpd_source.txt
@@ -0,0 +1,101 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix edpd/source command :h3
+fix tdpd/source command :h3
+
+[Syntax:]
+
+fix ID group-ID edpd/source keyword values ...
+fix ID group-ID tdpd/source cc_index keyword values ... :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+edpd/source or tdpd/source = style name of this fix command :l
+index (only specified for tdpd/source) = index of chemical species (1 to Nspecies) :l
+keyword = {sphere} or {cuboid} :l
+  {sphere} values = cx,cy,cz,radius,source
+    cx,cy,cz = x,y,z center of spherical domain (distance units)
+    radius = radius of a spherical domain (distance units)
+    source = heat source or concentration source (flux units, see below)
+  {cuboid} values = cx,cy,cz,dLx,dLy,dLz,source
+    cx,cy,cz = x,y,z lower left corner of a cuboid domain (distance units)
+    dLx,dLy,dLz = x,y,z side length of a cuboid domain (distance units)
+    source = heat source or concentration source (flux units, see below) :pre
+:ule
+
+[Examples:]
+
+fix 1 all edpd/source sphere 0.0 0.0 0.0 5.0 0.01
+fix 1 all edpd/source cuboid 0.0 0.0 0.0 20.0 10.0 10.0 -0.01
+fix 1 all tdpd/source 1 sphere 5.0 0.0 0.0 5.0 0.01
+fix 1 all tdpd/source 2 cuboid 0.0 0.0 0.0 20.0 10.0 10.0 0.01 :pre
+
+[Description:]
+
+Fix {edpd/source} adds a heat source as an external heat flux to each
+atom in a spherical or cuboid domain, where the {source} is in units
+of energy/time.  Fix {tdpd/source} adds an external concentration
+source of the chemical species specified by {index} as an external
+concentration flux for each atom in a spherical or cuboid domain,
+where the {source} is in units of mole/volume/time.
+
+This command can be used to give an additional heat/concentration
+source term to atoms in a simulation, such as for a simulation of a
+heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014)
+or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015), as
+an analog of a periodic Poiseuille flow problem.
+
+If the {sphere} keyword is used, the {cx,cy,cz,radius} defines a
+spherical domain to apply the source flux to.
+
+If the {cuboid} keyword is used, the {cx,cy,cz,dLx,dLy,dLz} defines a
+cuboid domain to apply the source flux to.
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.  None of the "fix_modify"_fix_modify.html options
+are relevant to this fix.  No global or per-atom quantities are stored
+by this fix for access by various "output
+commands"_Section_howto.html#howto_15.  No parameter of this fix can
+be used with the {start/stop} keywords of the "run"_run.html command.
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the USER-MESO package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+Fix {edpd/source} must be used with the "pair_style
+edpd"_pair_meso.html command.  Fix {tdpd/source} must be used with the
+"pair_style tdpd"_pair_meso.html command.
+
+[Related commands:]
+
+"pair_style edpd"_pair_meso.html, "pair_style tdpd"_pair_meso.html,
+"compute edpd/temp/atom"_compute_edpd_temp_atom.html, "compute
+tdpd/cc/atom"_compute_tdpd_cc_atom.html
+
+[Default:] none
+
+:line
+
+:link(Li2014)
+[(Li2014)] Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis,
+"Energy-conserving dissipative particle dynamics with
+temperature-dependent properties", J. Comput. Phys., 265: 113-127
+(2014). DOI: 10.1016/j.jcp.2014.02.003
+
+:link(Li2015)
+[(Li2015)] Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis,
+"Transport dissipative particle dynamics model for mesoscopic
+advection-diffusion-reaction problems", J. Chem. Phys., 143: 014101
+(2015).  DOI: 10.1063/1.4923254
diff --git a/doc/src/fix_mvv_dpd.txt b/doc/src/fix_mvv_dpd.txt
new file mode 100644
index 0000000000..75e13744ea
--- /dev/null
+++ b/doc/src/fix_mvv_dpd.txt
@@ -0,0 +1,97 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix mvv/dpd command :h3
+fix mvv/edpd command :h3
+fix mvv/tdpd command :h3
+
+[Syntax:]
+
+fix ID group-ID mvv/dpd lambda :pre
+fix ID group-ID mvv/edpd lambda :pre
+fix ID group-ID mvv/tdpd lambda :pre
+
+ID, group-ID are documented in "fix"_fix.html command
+mvv/dpd, mvv/edpd, mvv/tdpd = style name of this fix command
+lambda = (optional) relaxation parameter (unitless) :ul
+
+[Examples:]
+
+fix 1 all mvv/dpd
+fix 1 all mvv/dpd 0.5
+fix 1 all mvv/edpd
+fix 1 all mvv/edpd 0.5
+fix 1 all mvv/tdpd
+fix 1 all mvv/tdpd 0.5 :pre
+
+[Description:]
+
+Perform time integration using the modified velocity-Verlet (MVV)
+algorithm to update position and velocity (fix mvv/dpd), or position,
+velocity and temperature (fix mvv/edpd), or position, velocity and
+concentration (fix mvv/tdpd) for particles in the group each timestep.
+
+The modified velocity-Verlet (MVV) algorithm aims to improve the
+stability of the time integrator by using an extrapolated version of
+the velocity for the force evaluation:
+
+:c,image(Eqs/fix_mvv_dpd.jpg)
+
+where the parameter λ depends on the
+specific choice of DPD parameters, and needs to be tuned on a
+case-by-case basis.  Specification of a {lambda} value is opttional.
+If specified, the setting must be from 0.0 to 1.0.  If not specified,
+a default value of 0.5 is used, which effectively reproduces the
+standard velocity-Verlet (VV) scheme.  For more details, see
+"Groot"_#Groot.
+
+Fix {mvv/dpd} updates the position and velocity of each atom.  It can
+be used with the "pair_style mdpd"_pair_meso.html command or other
+pair styles such as "pair dpd"_pair_dpd.html.
+
+Fix {mvv/edpd} updates the per-atom temperature, in addition to
+position and velocity, and must be used with the "pair_style
+edpd"_pair_meso.html command.
+
+Fix {mvv/tdpd} updates the per-atom chemical concentration, in
+addition to position and velocity, and must be used with the
+"pair_style tdpd"_pair_meso.html command.
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.  None of the "fix_modify"_fix_modify.html options
+are relevant to this fix.  No global or per-atom quantities are stored
+by this fix for access by various "output
+commands"_Section_howto.html#howto_15.  No parameter of this fix can
+be used with the {start/stop} keywords of the "run"_run.html command.
+This fix is not invoked during "energy minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the USER-MESO package. It is only enabled if
+LAMMPS was built with that package. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+[Related commands:]
+
+"pair_style mdpd"_pair_meso.html, "pair_style edpd"_pair_meso.html,
+"pair_style tdpd"_pair_meso.html
+
+[Default:]
+
+The default value for the optional {lambda} parameter is 0.5.
+
+:line
+
+:link(Groot)
+[(Groot)] Groot and Warren, J Chem Phys, 107: 4423-4435 (1997).  DOI:
+10.1063/1.474784
+
diff --git a/doc/src/pair_meso.txt b/doc/src/pair_meso.txt
new file mode 100644
index 0000000000..bcdf717d68
--- /dev/null
+++ b/doc/src/pair_meso.txt
@@ -0,0 +1,277 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style edpd command :h3
+pair_style mdpd command :h3
+pair_style mdpd/rhosum command :h3
+pair_style tdpd command :h3
+
+[Syntax:]
+
+pair_style style args :pre
+
+style = {edpd} or {mdpd} or {mdpd/rhosum} or {tdpd} :ulb,l
+args = list of arguments for a particular style :l
+  {edpd} args = cutoff seed
+    cutoff = global cutoff for eDPD interactions (distance units)
+    seed = random # seed (integer) (if <= 0, eDPD will use current time as the seed)
+  {mdpd} args = T cutoff seed
+    T = temperature (temperature units)
+    cutoff = global cutoff for mDPD interactions (distance units)
+    seed = random # seed (integer) (if <= 0, mDPD will use current time as the seed)
+  {mdpd/rhosum} args = 
+  {tdpd} args = T cutoff seed
+    T = temperature (temperature units)
+    cutoff = global cutoff for tDPD interactions (distance units)
+    seed = random # seed (integer) (if <= 0, tDPD will use current time as the seed) :pre
+:ule
+
+[Examples:]
+
+pair_style edpd 1.58 9872598
+pair_coeff * * 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58
+pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10
+pair_coeff 1 1 18.75 4.5 0.41 1.58 1.42E-5 2.0 1.58 power 10.54 -3.66 3.44 -4.10 kappa -0.44 -3.21 5.04 0.00 :pre
+
+pair_style hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 65689
+pair_coeff 1 1 mdpd/rhosum  0.75
+pair_coeff 1 1 mdpd -40.0 25.0 18.0 1.0 0.75 :pre
+
+pair_style tdpd 1.0 1.58 935662
+pair_coeff * * 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 
+pair_coeff 1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0 :pre
+
+[Description:]
+
+The {edpd} style computes the pairwise interactions and heat fluxes
+for eDPD particles following the formulations in
+"(Li2014_JCP)"_#Li2014_JCP and "Li2015_CC"_#Li2015_CC. The time
+evolution of an eDPD particle is governed by the conservation of
+momentum and energy given by
+
+:c,image(Eqs/pair_edpd_gov.jpg)
+
+where the three components of Fi
+including the conservative force FijC, dissipative force FijD and random force FijR are expressed as
+
+:c,image(Eqs/pair_edpd_force.jpg)
+
+in which the exponent of the weighting function s can be defined as a temperature-dependent
+variable. The heat flux between particles accounting for the
+collisional heat flux qC, viscous
+heat flux qV, and random heat flux
+qR are given by
+
+:c,image(Eqs/pair_edpd_heat.jpg)
+
+where the mesoscopic heat friction κ is given by 
+
+:c,image(Eqs/pair_edpd_kappa.jpg)
+
+with υ being the kinematic
+viscosity. For more details, see Eq.(15) in "(Li2014_JCP)"_#Li2014_JCP.
+
+The following coefficients must be defined in eDPD system for each
+pair of atom types via the "pair_coeff"_pair_coeff.html command as in
+the examples above.
+
+A (force units) 
+gamma (force/velocity units)
+power_f (positive real)
+cutoff (distance units)
+kappa (thermal conductivity units)
+power_T (positive real)
+cutoff_T (distance units)
+optional keyword = power or kappa :ul
+
+The keyword {power} or {kappa} is optional. Both "power" and "kappa"
+require 4 parameters c1, c2,
+c4, c4 showing the temperature dependence
+of the exponent 
 s(T) =
+power_f*(1+c1*(T-1)+c2*(T-1)2
++c3*(T-1)3+c4*(T-1)4)

+and of the mesoscopic heat friction 

+sT(T) =
+kappa*(1+c1*(T-1)+c2*(T-1)2
++c3*(T-1)3+c4*(T-1)4)

+If the keyword {power} or {kappa} is not specified, the eDPD system
+will use constant power_f and kappa, which is independent to
+temperature changes.
+
+:line
+
+The {mdpd/rhosum} style computes the local particle mass density rho
+for mDPD particles by kernel function interpolation.
+
+The following coefficients must be defined for each pair of atom types
+via the "pair_coeff"_pair_coeff.html command as in the examples above.
+
+cutoff (distance units) :ul
+
+:line
+
+The {mdpd} style computes the many-body interactions between mDPD
+particles following the formulations in
+"(Li2013_POF)"_#Li2013_POF. The dissipative and random forces are in
+the form same as the classical DPD, but the conservative force is
+local density dependent, which are given by
+
+:c,image(Eqs/pair_mdpd_force.jpg)
+
+where the first term in FC with a
+negative coefficient A < 0 stands for an attractive force within an
+interaction range rc, and the second
+term with B > 0 is the density-dependent repulsive force within an
+interaction range rd.
+
+The following coefficients must be defined for each pair of atom types via the
+"pair_coeff"_pair_coeff.html command as in the examples above.
+
+A (force units)
+B (force units)
+gamma (force/velocity units)
+cutoff_c (distance units)
+cutoff_d (distance units) :ul
+
+:line
+
+The {tdpd} style computes the pairwise interactions and chemical
+concentration fluxes for tDPD particles following the formulations in
+"(Li2015_JCP)"_#Li2015_JCP.  The time evolution of a tDPD particle is
+governed by the conservation of momentum and concentration given by
+
+:c,image(Eqs/pair_tdpd_gov.jpg)
+
+where the three components of Fi
+including the conservative force FijC, dissipative force FijD and random force FijR are expressed as
+
+:c,image(Eqs/pair_tdpd_force.jpg)
+
+The concentration flux between two tDPD particles includes the Fickian
+flux QijD and random flux
+QijR, which are given by
+
+:c,image(Eqs/pair_tdpd_flux.jpg)
+
+where the parameters kappa and epsilon determine the strength of the
+Fickian and random fluxes. ms
+is the mass of a single solute molecule.  In general, ms is much smaller than the mass of
+a tDPD particle m. For more details, see
+"(Li2015_JCP)"_#Li2015_JCP.
+
+The following coefficients must be defined for each pair of atom types via the 
+"pair_coeff"_pair_coeff.html command as in the examples above.
+
+A (force units)
+gamma (force/velocity units)
+power_f (positive real)
+cutoff (distance units)
+cutoff_CC (distance units)
+kappa_i (diffusivity units)
+epsilon_i (diffusivity units)
+power_cc_i (positive real) :ul
+
+The last 3 values must be repeated Nspecies times, so that values for
+each of the Nspecies chemical species are specified, as indicated by
+the "I" suffix.  In the first pair_coeff example above for pair_style
+tdpd, Nspecies = 1.  In the second example, Nspecies = 2, so 3
+additional coeffs are specified (for species 2).
+
+:line
+
+[Example scripts]
+
+There are example scripts for using all these pair styles in
+examples/USER/meso.  The example for an eDPD simulation models heat
+conduction with source terms analog of periodic Poiseuille flow
+problem. The setup follows Fig.12 in "(Li2014_JCP)"_#Li2014_JCP. The
+output of the short eDPD simulation (about 2 minutes on a single core)
+gives a temperature and density profiles as
+
+:c,image(JPG/examples_edpd.jpg)
+
+The example for a mDPD simulation models the oscillations of a liquid
+droplet started from a liquid film. The mDPD parameters are adopted
+from "(Li2013_POF)"_#Li2013_POF.  The short mDPD run (about 2 minutes
+on a single core) generates a particle trajectory which can
+be visualized as follows.
+
+:c,image(JPG/examples_mdpd_first.jpg,JPG/examples_mdpd.gif)
+:c,image(JPG/examples_mdpd_last.jpg)
+
+The first image is the initial state of the simulation.  If you
+click it a GIF movie should play in your browser.  The second image
+is the final state of the simulation.
+
+The example for a tDPD simulation computes the effective diffusion
+coefficient of a tDPD system using a method analogous to the periodic
+Poiseuille flow.  The tDPD system is specified with two chemical
+species, and the setup follows Fig.1 in
+"(Li2015_JCP)"_#Li2015_JCP. The output of the short tDPD simulation
+(about one and a half minutes on a single core) gives the
+concentration profiles of the two chemical species as
+
+:c,image(JPG/examples_tdpd.jpg)
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support
+mixing. Thus, coefficients for all I,J pairs must be specified explicitly.
+
+The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not support
+the "pair_modify"_pair_modify.html shift, table, and tail options.
+
+The styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} do not write
+information to "binary restart files"_restart.html. Thus, you need
+to re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
+
+[Restrictions:]
+
+The pair styles {edpd}, {mdpd}, {mdpd/rhosum} and {tdpd} are part of
+the USER-MESO package. It is only enabled if LAMMPS was built with
+that package.  See the "Making LAMMPS"_Section_start.html#start_3
+section for more info.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html, "fix mvv/dpd"_fix_mvv_dpd.html, 
+"fix mvv/edpd"_fix_mvv_dpd.html, "fix mvv/tdpd"_fix_mvv_dpd.html,
+"fix edpd/source"_fix_dpd_source.html, "fix tdpd/source"_fix_dpd_source.html, 
+"compute edpd/temp/atom"_compute_edpd_temp_atom.html, 
+"compute tdpd/cc/atom"_compute_tdpd_cc_atom.html
+
+[Default:] none
+
+:line
+
+:link(Li2014_JCP)
+[(Li2014_JCP)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys,
+265: 113-127 (2014).  DOI: 10.1016/j.jcp.2014.02.003.
+
+:link(Li2015_CC)
+[(Li2015_CC)] Li, Tang, Li, Karniadakis, Chem Commun, 51: 11038-11040
+(2015).  DOI: 10.1039/C5CC01684C.
+
+:link(Li2013_POF)
+[(Li2013_POF)] Li, Hu, Wang, Ma, Zhou, Phys Fluids, 25: 072103 (2013).
+DOI: 10.1063/1.4812366.
+
+:link(Li2015_JCP)
+[(Li2015_JCP)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys,
+143: 014101 (2015).  DOI: 10.1063/1.4923254.
diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt
index a8aca53693..747c3e752d 100644
--- a/doc/src/read_data.txt
+++ b/doc/src/read_data.txt
@@ -14,7 +14,7 @@ read_data file keyword args ... :pre
 
 file = name of data file to read in :ulb,l
 zero or more keyword/arg pairs may be appended :l
-keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l
+keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {group} or {nocoeff} or {fix} :l
   {add} arg = {append} or {Nstart} or {merge}
     append = add new atoms with IDs appended to current IDs
     Nstart = add new atoms with IDs starting with Nstart
@@ -32,11 +32,6 @@ keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/type
   {extra/angle/types} arg = # of extra angle types
   {extra/dihedral/types} arg = # of extra dihedral types
   {extra/improper/types} arg = # of extra improper types
-  {extra/bond/per/atom} arg = leave space for this many new bonds per atom
-  {extra/angle/per/atom} arg = leave space for this many new angles per atom
-  {extra/dihedral/per/atom} arg = leave space for this many new dihedrals per atom
-  {extra/improper/per/atom} arg = leave space for this many new impropers per atom
-  {extra/special/per/atom} arg = leave space for extra 1-2,1-3,1-4 interactions per atom
   {group} args = groupID
     groupID = add atoms in data file to this group
   {nocoeff} = ignore force field parameters
@@ -62,7 +57,7 @@ simulation.  The file can be ASCII text or a gzipped text file
 atom coordinates; see the "read_restart"_read_restart.html and
 "create_atoms"_create_atoms.html commands for alternative methods.
 Also see the explanation of the "-restart command-line
-switch"_Section_start.html#start_6 which can convert a restart file to
+switch"_Section_start.html#start_7 which can convert a restart file to
 a data file.
 
 This command can be used multiple times to add new atoms and their
@@ -269,11 +264,11 @@ is different than the default.
 {angle types} = # of angle types in system
 {dihedral types} = # of dihedral types in system
 {improper types} = # of improper types in system
-{extra bond per atom} = leave space for this many new bonds per atom (deprecated, use extra/bond/per/atom keyword)
-{extra angle per atom} = leave space for this many new angles per atom (deprecated, use extra/angle/per/atom keyword)
-{extra dihedral per atom} = leave space for this many new dihedrals per atom (deprecated, use extra/dihedral/per/atom keyword)
-{extra improper per atom} = leave space for this many new impropers per atom (deprecated, use extra/improper/per/atom keyword)
-{extra special per atom} = leave space for this many new special bonds per atom (deprecated, use extra/special/per/atom keyword)
+{extra bond per atom} = leave space for this many new bonds per atom
+{extra angle per atom} = leave space for this many new angles per atom
+{extra dihedral per atom} = leave space for this many new dihedrals per atom
+{extra improper per atom} = leave space for this many new impropers per atom
+{extra special per atom} = leave space for this many new special bonds per atom
 {ellipsoids} = # of ellipsoids in system
 {lines} = # of line segments in system
 {triangles} = # of triangles in system
@@ -372,32 +367,25 @@ read_data command will generate an error in this case.
 The "extra bond per atom" setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
 the system when a simulation runs, e.g. by using the "fix
-bond/create"_fix_bond_create.html command. Using this header flag
-is deprecated; please use the {extra/bond/per/atom} keyword (and
-correspondingly for angles, dihedrals and impropers) in the
-read_data command instead. Either will pre-allocate space in LAMMPS
- data structures for storing the new bonds (angles,
+bond/create"_fix_bond_create.html command.  This will pre-allocate
+space in LAMMPS data structures for storing the new bonds (angles,
 dihedrals, impropers).
 
 The "extra special per atom" setting is typically only needed if new
 bonds/angles/etc will be added to the system, e.g. by using the "fix
 bond/create"_fix_bond_create.html command.  Or if entire new molecules
-will be added to the system, e.g. by using the
-"fix deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands,
-which will have more special 1-2,1-3,1-4 neighbors than any other
-molecules defined in the data file.  Using this header flag is
-deprecated; please use the {extra/special/per/atom} keyword instead.
-Using this setting will pre-allocate space in the LAMMPS data
-structures for storing these neighbors.  See the
+will be added to the system, e.g. by using the "fix
+deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands, which
+will have more special 1-2,1-3,1-4 neighbors than any other molecules
+defined in the data file.  Using this setting will pre-allocate space
+in the LAMMPS data structures for storing these neighbors.  See the
 "special_bonds"_special_bonds.html and "molecule"_molecule.html doc
 pages for more discussion of 1-2,1-3,1-4 neighbors.
 
-NOTE: All of the "extra" settings are only applied in the first data
-file read and when no simulation box has yet been created; as soon as
-the simulation box is created (and read_data implies that), these
-settings are {locked} and cannot be changed anymore. Please see the
-description of the {add} keyword above for reading multiple data files.
-If they appear in later data files, they are ignored.
+NOTE: All of the "extra" settings are only used if they appear in the
+first data file read; see the description of the {add} keyword above
+for reading multiple data files.  If they appear in later data files,
+they are ignored.
 
 The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
 only used with "atom_style ellipsoid or line or tri or
@@ -547,6 +535,9 @@ bond: atom-ID molecule-ID atom-type x y z
 charge: atom-ID atom-type q x y z
 dipole: atom-ID atom-type q x y z mux muy muz
 dpd: atom-ID atom-type theta x y z
+edpd: atom-ID atom-type edpd_temp edpd_cv x y z 
+mdpd: atom-ID atom-type x y z
+tdpd: atom-ID atom-type x y z cc1 cc2 ... ccNspecies
 electron: atom-ID atom-type q spin eradius x y z
 ellipsoid: atom-ID atom-type ellipsoidflag density x y z
 full: atom-ID molecule-ID atom-type q x y z
@@ -566,12 +557,15 @@ The per-atom values have these meanings and units, listed alphabetically:
 atom-ID = integer ID of atom
 atom-type = type of atom (1-Ntype)
 bodyflag = 1 for body particles, 0 for point particles
+cc = chemical concentration for tDPD particles for each species (mole/volume units)
 contact-radius = ??? (distance units)
 cs_re,cs_im = real/imaginary parts of wavepacket coefficients
 cv = heat capacity (need units) for SPH particles
 density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
 diameter = diameter of spherical atom (distance units)
 e = energy (need units) for SPH particles
+edpd_temp = temperature for eDPD particles (temperature units)
+edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units)
 ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
 eradius = electron radius (or fixed-core radius)
 etag = integer ID of electron that each wavepacket belongs to
diff --git a/doc/src/set.txt b/doc/src/set.txt
index 14460c9741..4757d1c575 100644
--- a/doc/src/set.txt
+++ b/doc/src/set.txt
@@ -24,7 +24,7 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
           {bond} or {angle} or {dihedral} or {improper} or \
           {meso/e} or {meso/cv} or {meso/rho} or \
           {smd/contact/radius} or {smd/mass/density} or {dpd/theta} or \
-          {i_name} or {d_name} :l
+          {edpd/temp} or {edpd/cv} or {cc} or {i_name} or {d_name} :l
   {type} value = atom type
     value can be an atom-style variable (see below)
   {type/fraction} values = type fraction seed
@@ -98,6 +98,13 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
   {dpd/theta} value = internal temperature of DPD particles (temperature units)
     value can be an atom-style variable (see below)
     value can be NULL which sets internal temp of each particle to KE temp
+  {edpd/temp} value = temperature of eDPD particles (temperature units)
+    value can be an atom-style variable (see below)
+  {edpd/cv} value = volumetric heat capacity of eDPD particles (energy/temperature/volume units)
+    value can be an atom-style variable (see below)
+  {cc} values = index cc
+    index = index of a chemical species (1 to Nspecies)
+    cc = chemical concentration of tDPD particles for a species (mole/volume units)
   {i_name} value = value for custom integer vector with name
   {d_name} value = value for custom floating-point vector with name :pre
 :ule
@@ -418,6 +425,19 @@ value >= 0.0, the internal temperature is set to that value.  If it is
 < 0.0, the computation of Tkin is performed and the internal
 temperature is set to that value.
 
+Keywords {edpd/temp} and {edpd/cv} set the temperature and volumetric
+heat capacity of an eDPD particle as defined by the USER-MESO package.
+Currently, only "atom_style edpd"_atom_style.html defines particles
+with these attributes. The values for the temperature and heat
+capacity must be positive.
+
+Keyword {cc} sets the chemical concentration of a tDPD particle for a
+specified species as defined by the USER-MESO package. Currently, only
+"atom_style tdpd"_atom_style.html defines particles with this
+attribute. An integer for "index" selects a chemical species (1 to
+Nspecies) where Nspecies is set by the atom_style command. The value
+for the chemical concentration must be >= 0.0.
+
 Keywords {i_name} and {d_name} refer to custom integer and
 floating-point properties that have been added to each atom via the
 "fix property/atom"_fix_property_atom.html command.  When that command
diff --git a/examples/USER/meso/README b/examples/USER/meso/README
new file mode 100644
index 0000000000..4accc7ba01
--- /dev/null
+++ b/examples/USER/meso/README
@@ -0,0 +1,40 @@
+This directory contains input scripts for performing 
+simulations with these models:
+
+eDPD - energy-conserving dissipative particle dynamics
+mDPD - many-body dissipative particle dynamics
+tDPD - transport dissipative particle dynamics
+
+1) eDPD: The input script in.mdpd is an example simulation of
+measuring the thermal conductivity by heat conduction analog of
+periodic Poiseuille flow. The initial eDPD system is randomly filled
+by many eDPD particles, and a set command "edpd/temp" gives the
+initial temperature and a set command "edpd/cv" gives the heat
+capacity of eDPD particles. A non-contact heat source/sink term is
+applied by a fix command "edpd/source". A compute command
+"edpd/temp/atom" obtain the temperature on each eDPD particle.  The
+simulation will generate a file named "temp.profile" showing the
+temperature profile. For details please see online LAMMPS
+documentation and Fig.12 in the paper Z. Li, et al. J Comput Phys,
+2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003
+
+2) mDPD: The input script "in.mdpd" is an example simulation of
+oscillations of a free liquid droplet. The initial configuration is a
+liquid film whose particles are in a fcc lattice created by the
+command "create atoms". Then the liquid film has a tendency to form a
+spherical droplet under the effect of surface tension.  For details
+please see online LAMMPS documentation and the paper Z. Li, et
+al. Phys Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366
+
+3) tDPD: The input script in.tdpd is an example simulation of
+computing the effective diffusion coefficient of a tDPD system using a
+method analogous to the periodic Poiseuille flow. Command "atom_style
+tdpd 2" specifies the tDPD system with two chemical species. The
+initial tDPD system is randomly filled by many tDPD particles, and a
+set "cc" command gives initial concentration for each chemical
+species. Fix commands "tdpd/source" add source terms and compute
+commands "tdpd/cc/atom" obtain the chemical concentration on each tDPD
+particle. The simulation will generate a file named "cc.profile"
+showing the concentration profiles of the two chemical species. For
+details please see online LAMMPS documentation and Fig.1 in the paper
+Z. Li, et al. J Chem Phys, 2015, 143: 014101. DOI: 10.1063/1.4923254
diff --git a/examples/USER/meso/edpd/in.edpd b/examples/USER/meso/edpd/in.edpd
new file mode 100644
index 0000000000..316099bce3
--- /dev/null
+++ b/examples/USER/meso/edpd/in.edpd
@@ -0,0 +1,54 @@
+########################################################################
+### Heat conduction analog of periodic Poiseuille flow problem       ###
+### using energy-conserving DPD (eDPD) simulation                    ###
+###                                                                  ### 
+### Created  : Zhen Li (zhen_li@brown.edu)                           ### 
+###            Division of Applied Mathematics, Brown University.    ###
+###                                                                  ###
+### mDPD system setup follows Fig.12 in the publication:             ###
+### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis.      ###
+### "Energy-conserving dissipative particle dynamics with            ###
+### temperature-dependent properties". J. Comput. Phys.,             ###
+### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003               ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.2 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        edpd
+
+region     edpd     block -10 10 -10 10 -5 5 units box
+create_box          1 edpd
+create_atoms        1 random 16000 276438 NULL
+mass                1 1.0
+set                 atom * edpd/temp 1.0
+set                 atom * edpd/cv 1.0E5
+
+pair_style          edpd 1.58 9872598 
+#pair_coeff          1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58
+pair_coeff          1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58 &
+                        power 10.54 -3.66 3.44 -4.10 &
+                        kappa -0.44 -3.21 5.04  0.00
+
+compute             mythermo all temp
+thermo              100
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 432982 loop local dist gaussian
+
+fix         mvv     all mvv/edpd 0.5
+fix         upper   all edpd/source cuboid 0.0  5.0 0.0 20.0 10.0 10.0  0.01
+fix         lower   all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
+
+timestep            0.01
+run                 500
+reset_timestep      0
+
+compute     temp    all edpd/temp/atom
+compute     ccT     all chunk/atom bin/1d y 0.0 1.0 
+fix         stat    all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile
+
+run                 500
diff --git a/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1 b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1
new file mode 100644
index 0000000000..af975f877c
--- /dev/null
+++ b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.1
@@ -0,0 +1,142 @@
+LAMMPS (11 Aug 2017)
+########################################################################
+### Heat conduction analog of periodic Poiseuille flow problem       ###
+### using energy-conserving DPD (eDPD) simulation                    ###
+###                                                                  ###
+### Created  : Zhen Li (zhen_li@brown.edu)                           ###
+###            Division of Applied Mathematics, Brown University.    ###
+###                                                                  ###
+### mDPD system setup follows Fig.12 in the publication:             ###
+### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis.      ###
+### "Energy-conserving dissipative particle dynamics with            ###
+### temperature-dependent properties". J. Comput. Phys.,             ###
+### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003               ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.2 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        edpd
+
+region     edpd     block -10 10 -10 10 -5 5 units box
+create_box          1 edpd
+Created orthogonal box = (-10 -10 -5) to (10 10 5)
+  1 by 1 by 1 MPI processor grid
+create_atoms        1 random 16000 276438 NULL
+Created 16000 atoms
+mass                1 1.0
+set                 atom * edpd/temp 1.0
+  16000 settings made for edpd/temp
+set                 atom * edpd/cv 1.0E5
+  16000 settings made for edpd/cv
+
+pair_style          edpd 1.58 9872598
+#pair_coeff          1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58
+pair_coeff          1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58                         power 10.54 -3.66 3.44 -4.10                         kappa -0.44 -3.21 5.04  0.00
+
+compute             mythermo all temp
+thermo              100
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 432982 loop local dist gaussian
+
+fix         mvv     all mvv/edpd 0.5
+fix         upper   all edpd/source cuboid 0.0  5.0 0.0 20.0 10.0 10.0  0.01
+fix         lower   all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
+
+timestep            0.01
+run                 500
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.78
+  ghost atom cutoff = 1.78
+  binsize = 0.89, bins = 23 23 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair edpd, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1    48.948932            0    50.448838    201.73366 
+     100    1.0069712    43.754293            0    45.264656     199.5369 
+     200   0.98667561    43.716052            0    45.195973    196.72854 
+     300    1.0036944    43.706299            0    45.211746    195.35714 
+     400    1.0024228    43.697014            0    45.200554     197.0062 
+     500   0.99968161    43.687445            0    45.186873    193.80596 
+Loop time of 80.7995 on 1 procs for 500 steps with 16000 atoms
+
+Performance: 5346.567 tau/day, 6.188 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 75.106     | 75.106     | 75.106     |   0.0 | 92.95
+Neigh   | 4.9836     | 4.9836     | 4.9836     |   0.0 |  6.17
+Comm    | 0.31199    | 0.31199    | 0.31199    |   0.0 |  0.39
+Output  | 0.00048232 | 0.00048232 | 0.00048232 |   0.0 |  0.00
+Modify  | 0.29985    | 0.29985    | 0.29985    |   0.0 |  0.37
+Other   |            | 0.09751    |            |       |  0.12
+
+Nlocal:    16000 ave 16000 max 16000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    14091 ave 14091 max 14091 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    749111 ave 749111 max 749111 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 749111
+Ave neighs/atom = 46.8194
+Neighbor list builds = 181
+Dangerous builds = 0
+reset_timestep      0
+
+compute     temp    all edpd/temp/atom
+compute     ccT     all chunk/atom bin/1d y 0.0 1.0
+fix         stat    all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile
+
+run                 500
+Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0   0.99968161    43.687397            0    45.186825    196.38426 
+     100    1.0041443    43.668196            0    45.174318    195.38066 
+     200   0.99628392    43.666173            0    45.160505    197.84675 
+     300    1.0029116     43.66224            0    45.166513    199.67414 
+     400   0.99922193     43.64406            0    45.142799    196.94404 
+     500   0.99355431    43.623266            0    45.113505    195.94136 
+Loop time of 80.7742 on 1 procs for 500 steps with 16000 atoms
+
+Performance: 5348.242 tau/day, 6.190 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 75.073     | 75.073     | 75.073     |   0.0 | 92.94
+Neigh   | 4.8786     | 4.8786     | 4.8786     |   0.0 |  6.04
+Comm    | 0.31086    | 0.31086    | 0.31086    |   0.0 |  0.38
+Output  | 0.00045919 | 0.00045919 | 0.00045919 |   0.0 |  0.00
+Modify  | 0.4139     | 0.4139     | 0.4139     |   0.0 |  0.51
+Other   |            | 0.09731    |            |       |  0.12
+
+Nlocal:    16000 ave 16000 max 16000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    14091 ave 14091 max 14091 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    749667 ave 749667 max 749667 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 749667
+Ave neighs/atom = 46.8542
+Neighbor list builds = 178
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:02:41
diff --git a/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4 b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4
new file mode 100644
index 0000000000..21206d38c6
--- /dev/null
+++ b/examples/USER/meso/edpd/log.16Aug17.edpd.g++.4
@@ -0,0 +1,142 @@
+LAMMPS (11 Aug 2017)
+########################################################################
+### Heat conduction analog of periodic Poiseuille flow problem       ###
+### using energy-conserving DPD (eDPD) simulation                    ###
+###                                                                  ###
+### Created  : Zhen Li (zhen_li@brown.edu)                           ###
+###            Division of Applied Mathematics, Brown University.    ###
+###                                                                  ###
+### mDPD system setup follows Fig.12 in the publication:             ###
+### Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis.      ###
+### "Energy-conserving dissipative particle dynamics with            ###
+### temperature-dependent properties". J. Comput. Phys.,             ###
+### 2014, 265: 113-127. DOI: 10.1016/j.jcp.2014.02.003               ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.2 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        edpd
+
+region     edpd     block -10 10 -10 10 -5 5 units box
+create_box          1 edpd
+Created orthogonal box = (-10 -10 -5) to (10 10 5)
+  2 by 2 by 1 MPI processor grid
+create_atoms        1 random 16000 276438 NULL
+Created 16000 atoms
+mass                1 1.0
+set                 atom * edpd/temp 1.0
+  16000 settings made for edpd/temp
+set                 atom * edpd/cv 1.0E5
+  16000 settings made for edpd/cv
+
+pair_style          edpd 1.58 9872598
+#pair_coeff          1 1 18.75 4.5 0.41 1.58 1.45E-5 2.0 1.58
+pair_coeff          1 1 18.75 4.5 0.41 1.58 1.41E-5 2.0 1.58                         power 10.54 -3.66 3.44 -4.10                         kappa -0.44 -3.21 5.04  0.00
+
+compute             mythermo all temp
+thermo              100
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 432982 loop local dist gaussian
+
+fix         mvv     all mvv/edpd 0.5
+fix         upper   all edpd/source cuboid 0.0  5.0 0.0 20.0 10.0 10.0  0.01
+fix         lower   all edpd/source cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
+
+timestep            0.01
+run                 500
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.78
+  ghost atom cutoff = 1.78
+  binsize = 0.89, bins = 23 23 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair edpd, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.979 | 4.985 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1    48.948932            0    50.448838    199.51547 
+     100    1.0106415    43.744371            0    45.260239    196.39598 
+     200    1.0053215    43.714413            0    45.222301    195.35298 
+     300   0.99886399    43.713356            0    45.211559    196.74821 
+     400    1.0035264    43.699086            0    45.204282    195.47446 
+     500    1.0025285    43.698051            0     45.20175    197.27042 
+Loop time of 21.165 on 4 procs for 500 steps with 16000 atoms
+
+Performance: 20411.046 tau/day, 23.624 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 18.713     | 19.101     | 19.41      |   6.0 | 90.25
+Neigh   | 1.2687     | 1.2925     | 1.3177     |   1.5 |  6.11
+Comm    | 0.33013    | 0.66337    | 1.0747     |  34.3 |  3.13
+Output  | 0.00023484 | 0.00028092 | 0.00036526 |   0.0 |  0.00
+Modify  | 0.073931   | 0.075277   | 0.076306   |   0.3 |  0.36
+Other   |            | 0.03227    |            |       |  0.15
+
+Nlocal:    4000 ave 4067 max 3930 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:    5997.5 ave 6052 max 5943 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:    187388 ave 193157 max 181221 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 749552
+Ave neighs/atom = 46.847
+Neighbor list builds = 181
+Dangerous builds = 0
+reset_timestep      0
+
+compute     temp    all edpd/temp/atom
+compute     ccT     all chunk/atom bin/1d y 0.0 1.0
+fix         stat    all ave/chunk 1 500 500 ccT c_temp density/number norm sample file temp.profile
+
+run                 500
+Per MPI rank memory allocation (min/avg/max) = 5.221 | 5.23 | 5.236 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    1.0025285     43.69801            0    45.201708    194.00452 
+     100    0.9885969    43.679927            0     45.16273    196.28442 
+     200    1.0028463    43.663067            0    45.167242    198.25592 
+     300    1.0027516    43.648817            0    45.152851    198.82226 
+     400   0.99695312    43.641469            0    45.136805    197.97499 
+     500   0.98202292    43.627163            0    45.100105    199.16319 
+Loop time of 21.576 on 4 procs for 500 steps with 16000 atoms
+
+Performance: 20022.203 tau/day, 23.174 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 18.438     | 19.121     | 19.812     |  14.1 | 88.62
+Neigh   | 1.2568     | 1.2885     | 1.325      |   2.5 |  5.97
+Comm    | 0.29482    | 1.0219     | 1.7352     |  63.9 |  4.74
+Output  | 0.00027728 | 0.00029719 | 0.0003531  |   0.0 |  0.00
+Modify  | 0.11153    | 0.11265    | 0.1135     |   0.2 |  0.52
+Other   |            | 0.03194    |            |       |  0.15
+
+Nlocal:    4000 ave 4092 max 3899 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    5974 ave 6019 max 5915 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs:    187414 ave 196149 max 178418 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 749658
+Ave neighs/atom = 46.8536
+Neighbor list builds = 181
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:42
diff --git a/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1 b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1
new file mode 100644
index 0000000000..469b550258
--- /dev/null
+++ b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.1
@@ -0,0 +1,24 @@
+# Chunk-averaged data for fix stat and group density/number
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount c_temp density/number
+500 20 16000
+  1 -9.5 801.636 0.986368 4.00818
+  2 -8.5 809.788 0.966281 4.04894
+  3 -7.5 819.754 0.952764 4.09877
+  4 -6.5 820.364 0.944592 4.10182
+  5 -5.5 826.146 0.940968 4.13073
+  6 -4.5 819.52 0.941415 4.0976
+  7 -3.5 815.182 0.945887 4.07591
+  8 -2.5 817.168 0.95487 4.08584
+  9 -1.5 817.282 0.969225 4.08641
+  10 -0.5 804.204 0.989552 4.02102
+  11 0.5 793.266 1.01015 3.96633
+  12 1.5 789.056 1.0308 3.94528
+  13 2.5 784.344 1.04568 3.92172
+  14 3.5 780.592 1.05508 3.90296
+  15 4.5 772.218 1.05968 3.86109
+  16 5.5 776.968 1.06003 3.88484
+  17 6.5 780.858 1.05612 3.90429
+  18 7.5 786.174 1.04752 3.93087
+  19 8.5 788.922 1.03347 3.94461
+  20 9.5 796.558 1.01278 3.98279
diff --git a/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4 b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4
new file mode 100644
index 0000000000..1c50a9b6e5
--- /dev/null
+++ b/examples/USER/meso/edpd/temp.profile.16Aug17.edpd.g++.4
@@ -0,0 +1,24 @@
+# Chunk-averaged data for fix stat and group density/number
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount c_temp density/number
+500 20 16000
+  1 -9.5 801.642 0.986089 4.00821
+  2 -8.5 819.168 0.966072 4.09584
+  3 -7.5 817.382 0.952718 4.08691
+  4 -6.5 818 0.944633 4.09
+  5 -5.5 817.806 0.941105 4.08903
+  6 -4.5 826.11 0.941499 4.13055
+  7 -3.5 821.946 0.945922 4.10973
+  8 -2.5 816.202 0.954889 4.08101
+  9 -1.5 813.202 0.969281 4.06601
+  10 -0.5 798.904 0.989463 3.99452
+  11 0.5 798.056 1.01005 3.99028
+  12 1.5 793.114 1.03073 3.96557
+  13 2.5 782.812 1.04569 3.91406
+  14 3.5 775.69 1.05498 3.87845
+  15 4.5 778.094 1.05965 3.89047
+  16 5.5 778.856 1.06002 3.89428
+  17 6.5 780.51 1.05621 3.90255
+  18 7.5 780.518 1.04782 3.90259
+  19 8.5 789.698 1.03348 3.94849
+  20 9.5 792.29 1.01261 3.96145
diff --git a/examples/USER/meso/mdpd/in.mdpd b/examples/USER/meso/mdpd/in.mdpd
new file mode 100644
index 0000000000..201b4a340e
--- /dev/null
+++ b/examples/USER/meso/mdpd/in.mdpd
@@ -0,0 +1,52 @@
+########################################################################
+#### 3D droplet oscilation using many-body DPD simulation            ###
+####                                                                 ### 
+#### Created  : Zhen Li (zhen_li@brown.edu)                          ### 
+####            Division of Applied Mathematics, Brown University.   ###
+####                                                                 ###
+#### mDPD parameters follow the choice of the publication:           ###
+#### Z. Li et al. "Three dimensional flow structures in a moving     ###
+#### droplet on substrate: a dissipative particle dynamics study"    ###
+#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366     ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.3 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        mdpd
+
+region     mdpd     block -25 25 -10 10 -10 10 units box
+create_box          1 mdpd
+
+lattice             fcc 6 
+region     film     block -20 20 -7.5 7.5 -2.0 2.0 units box
+create_atoms        1 region film 
+
+pair_style          hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598 
+pair_coeff          1 1 mdpd/rhosum  0.75
+pair_coeff          1 1 mdpd         -40 25 18.0 1.0 0.75 
+mass                1 1.0
+
+compute             mythermo all temp
+thermo              100
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 38497 loop local dist gaussian
+
+fix         mvv     all mvv/dpd
+
+#dump        mydump  all atom 100 atom.lammpstrj
+
+#dump       jpg      all image 200 image.*.jpg type type zoom 5 adiam 0.5 &
+#                    view 90 90 box no 0 size 600 200
+#dump_modify         jpg pad 4
+
+#dump       avi      all movie 200 movie.avi type type zoom 5 adiam 0.5 &
+#                    view 90 90 box no 0 size 600 200
+#dump_modify         avi pad 4
+
+timestep            0.01
+run                 4000
diff --git a/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1 b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1
new file mode 100644
index 0000000000..c3c14da559
--- /dev/null
+++ b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.1
@@ -0,0 +1,147 @@
+LAMMPS (11 Aug 2017)
+########################################################################
+#### 3D droplet oscilation using many-body DPD simulation            ###
+####                                                                 ###
+#### Created  : Zhen Li (zhen_li@brown.edu)                          ###
+####            Division of Applied Mathematics, Brown University.   ###
+####                                                                 ###
+#### mDPD parameters follow the choice of the publication:           ###
+#### Z. Li et al. "Three dimensional flow structures in a moving     ###
+#### droplet on substrate: a dissipative particle dynamics study"    ###
+#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366     ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.3 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        mdpd
+
+region     mdpd     block -25 25 -10 10 -10 10 units box
+create_box          1 mdpd
+Created orthogonal box = (-25 -10 -10) to (25 10 10)
+  1 by 1 by 1 MPI processor grid
+
+lattice             fcc 6
+Lattice spacing in x,y,z = 0.87358 0.87358 0.87358
+region     film     block -20 20 -7.5 7.5 -2.0 2.0 units box
+create_atoms        1 region film
+Created 14333 atoms
+
+pair_style          hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598
+pair_coeff          1 1 mdpd/rhosum  0.75
+pair_coeff          1 1 mdpd         -40 25 18.0 1.0 0.75
+mass                1 1.0
+
+compute             mythermo all temp
+thermo              100
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 38497 loop local dist gaussian
+
+fix         mvv     all mvv/dpd
+
+dump        mydump  all atom 100 atom.lammpstrj
+
+#dump       jpg      all image 200 image.*.jpg type type zoom 5 adiam 0.5 #                    view 90 90 box no 0 size 600 200
+#dump_modify         jpg pad 4
+
+#dump       avi      all movie 200 movie.avi type type zoom 5 adiam 0.5 #                    view 90 90 box no 0 size 600 200
+#dump_modify         avi pad 4
+
+timestep            0.01
+run                 4000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.3
+  ghost atom cutoff = 1.3
+  binsize = 0.65, bins = 77 31 31
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair mdpd/rhosum, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair mdpd, perpetual, half/full from (1)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 9.931 | 9.931 | 9.931 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1   -13.346542            0   -11.846647   -6.8495478 
+     100    1.0321029   -7.2846779            0   -5.7366316  -0.77640205 
+     200     1.042287   -6.9534532            0   -5.3901317  -0.27750815 
+     300    1.0583027   -6.8483105            0   -5.2609672  -0.30347708 
+     400    1.0493719   -6.8648608            0   -5.2909127  -0.15312495 
+     500    1.0723786   -6.8341085            0   -5.2256528  0.017227511 
+     600    1.0545695   -6.8152957            0   -5.2335517 -0.024362439 
+     700    1.0507193   -6.8076033            0   -5.2316344  -0.07101536 
+     800    1.0531856   -6.9378568            0   -5.3581886 -0.053943939 
+     900    1.0442995   -6.8501126            0   -5.2837726  -0.13347942 
+    1000    1.0335049   -6.8883554            0   -5.3382062  -0.18420426 
+    1100    1.0287276   -6.8298226            0   -5.2868389  -0.12081558 
+    1200    1.0322527   -6.9462828            0   -5.3980117  -0.18047625 
+    1300    1.0599443   -6.9449975            0    -5.355192 -0.011763589 
+    1400    1.0560932    -6.845479            0   -5.2614498  0.032130055 
+    1500    1.0432786   -6.9035877            0    -5.338779  -0.10268662 
+    1600     1.064183   -6.9116836            0   -5.3155205 -0.060722129 
+    1700    1.0586249   -6.8768278            0   -5.2890013  0.037005566 
+    1800    1.0576064   -7.0060193            0   -5.4197204 -0.036211254 
+    1900    1.0595141    -6.838741            0   -5.2495807  -0.12395681 
+    2000    1.0650509    -6.897976            0   -5.3005111  0.003594807 
+    2100    1.0768273   -6.8874245            0   -5.2722962  0.033283489 
+    2200    1.0511606   -6.9823162            0   -5.4056854  0.015008427 
+    2300    1.0461138   -6.8820601            0   -5.3129988  0.064646933 
+    2400    1.0485369   -6.9437148            0   -5.3710191  -0.16534939 
+    2500    1.0507221   -6.9394786            0   -5.3635054 -0.098289859 
+    2600    1.0518352   -6.8947578            0   -5.3171152 -0.011666785 
+    2700    1.0402369   -6.9273377            0   -5.3670913  0.035267073 
+    2800    1.0426109    -6.912024            0   -5.3482168  0.049597305 
+    2900    1.0358928   -6.9574778            0   -5.4037471 -0.063216561 
+    3000    1.0351023   -6.9844192            0   -5.4318742  -0.10323465 
+    3100    1.0255005   -6.9382486            0   -5.4001052 -0.073954735 
+    3200    1.0150616   -6.9843183            0   -5.4618321 -0.095136405 
+    3300    1.0118112   -6.9522082            0   -5.4345973  -0.12686179 
+    3400    1.0071522    -6.970158            0   -5.4595351 -0.012487475 
+    3500    1.0041758   -6.9773019            0   -5.4711433 -0.098027653 
+    3600    1.0189298   -6.9393039            0   -5.4110158  0.061631719 
+    3700     1.012442   -6.9341423            0   -5.4155852   0.10442772 
+    3800    1.0021246   -6.9594374            0   -5.4563553 -0.081535223 
+    3900    1.0165002   -6.9045321            0   -5.3798882 -0.0088283303 
+    4000    1.0077099   -6.9145511            0   -5.4030918  0.048349691 
+Loop time of 135.409 on 1 procs for 4000 steps with 14333 atoms
+
+Performance: 25522.736 tau/day, 29.540 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 93.074     | 93.074     | 93.074     |   0.0 | 68.74
+Neigh   | 40.192     | 40.192     | 40.192     |   0.0 | 29.68
+Comm    | 0.19625    | 0.19625    | 0.19625    |   0.0 |  0.14
+Output  | 0.41756    | 0.41756    | 0.41756    |   0.0 |  0.31
+Modify  | 1.0706     | 1.0706     | 1.0706     |   0.0 |  0.79
+Other   |            | 0.4581     |            |       |  0.34
+
+Nlocal:    14333 ave 14333 max 14333 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    11 ave 11 max 11 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    401803 ave 401803 max 401803 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  803606 ave 803606 max 803606 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 803606
+Ave neighs/atom = 56.0668
+Neighbor list builds = 1050
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:02:15
diff --git a/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4 b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4
new file mode 100644
index 0000000000..ec3d8fbddc
--- /dev/null
+++ b/examples/USER/meso/mdpd/log.16Aug17.mdpd.g++.4
@@ -0,0 +1,147 @@
+LAMMPS (11 Aug 2017)
+########################################################################
+#### 3D droplet oscilation using many-body DPD simulation            ###
+####                                                                 ###
+#### Created  : Zhen Li (zhen_li@brown.edu)                          ###
+####            Division of Applied Mathematics, Brown University.   ###
+####                                                                 ###
+#### mDPD parameters follow the choice of the publication:           ###
+#### Z. Li et al. "Three dimensional flow structures in a moving     ###
+#### droplet on substrate: a dissipative particle dynamics study"    ###
+#### Physics of Fluids, 2013, 25: 072103. DOI: 10.1063/1.4812366     ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.3 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        mdpd
+
+region     mdpd     block -25 25 -10 10 -10 10 units box
+create_box          1 mdpd
+Created orthogonal box = (-25 -10 -10) to (25 10 10)
+  4 by 1 by 1 MPI processor grid
+
+lattice             fcc 6
+Lattice spacing in x,y,z = 0.87358 0.87358 0.87358
+region     film     block -20 20 -7.5 7.5 -2.0 2.0 units box
+create_atoms        1 region film
+Created 14333 atoms
+
+pair_style          hybrid/overlay mdpd/rhosum mdpd 1.0 1.0 9872598
+pair_coeff          1 1 mdpd/rhosum  0.75
+pair_coeff          1 1 mdpd         -40 25 18.0 1.0 0.75
+mass                1 1.0
+
+compute             mythermo all temp
+thermo              100
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 38497 loop local dist gaussian
+
+fix         mvv     all mvv/dpd
+
+dump        mydump  all atom 100 atom.lammpstrj
+
+#dump       jpg      all image 200 image.*.jpg type type zoom 5 adiam 0.5 #                    view 90 90 box no 0 size 600 200
+#dump_modify         jpg pad 4
+
+#dump       avi      all movie 200 movie.avi type type zoom 5 adiam 0.5 #                    view 90 90 box no 0 size 600 200
+#dump_modify         avi pad 4
+
+timestep            0.01
+run                 4000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.3
+  ghost atom cutoff = 1.3
+  binsize = 0.65, bins = 77 31 31
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair mdpd/rhosum, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+  (2) pair mdpd, perpetual, half/full from (1)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 6.265 | 6.655 | 7.045 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1   -13.346542            0   -11.846647   -6.9757225 
+     100    1.0406108   -7.2500697            0   -5.6892624  -0.80306477 
+     200    1.0535506   -6.9452928            0   -5.3650772  -0.39911584 
+     300    1.0644295   -6.8599907            0   -5.2634577   -0.2997968 
+     400    1.0780123   -6.9471342            0   -5.3302286  -0.06274869 
+     500    1.0672153   -6.8269984            0   -5.2262872  0.021251762 
+     600    1.0634304   -6.8366569            0   -5.2416226 -0.021863333 
+     700    1.0544807   -6.8272074            0   -5.2455967 -0.0064688066 
+     800    1.0556172   -6.8859788            0   -5.3026634  0.023983333 
+     900    1.0436201   -6.9246523            0   -5.3593313  -0.12409618 
+    1000    1.0617016   -6.8632331            0   -5.2707919   -0.1145505 
+    1100    1.0323831    -6.951554            0   -5.4030874 -0.030031884 
+    1200    1.0407785    -6.931048            0   -5.3699892 -0.018362136 
+    1300    1.0380953   -6.8785296            0   -5.3214953 -0.099308737 
+    1400    1.0418898      -6.8998            0   -5.3370743  -0.14199421 
+    1500    1.0487254   -6.9671212            0   -5.3941429  -0.12132644 
+    1600    1.0561042   -6.8948881            0   -5.3108424  -0.09627292 
+    1700    1.0524479   -6.9531441            0   -5.3745823  -0.11959782 
+    1800    1.0541197   -6.9219819            0   -5.3409126  0.032964029 
+    1900    1.0531221   -6.8805815            0   -5.3010085  0.030124685 
+    2000    1.0531819   -6.8612868            0   -5.2816242 -0.076876781 
+    2100    1.0757791    -6.919875            0   -5.3063189  -0.04060439 
+    2200     1.069423   -6.9005754            0   -5.2965527  0.015347467 
+    2300    1.0403109   -6.9015402            0   -5.3411827 0.0034687897 
+    2400    1.0547448   -6.9325539            0   -5.3505471 -0.021202325 
+    2500    1.0404195   -6.8494675            0   -5.2889472  0.086947847 
+    2600    1.0499828   -6.9861392            0   -5.4112749 -0.018079308 
+    2700    1.0294278   -6.8525151            0   -5.3084811   0.16911472 
+    2800    1.0220652   -6.8993978            0    -5.366407  0.064820531 
+    2900    1.0347904   -6.9322703            0   -5.3801929  -0.11384964 
+    3000    1.0391372   -6.9519088            0   -5.3933117  0.003050577 
+    3100    1.0335828   -7.0090074            0   -5.4587413  -0.17366664 
+    3200    1.0211896   -6.9421289            0   -5.4104513  0.025299853 
+    3300    1.0019232   -6.9426488            0   -5.4398688 -0.098334724 
+    3400    1.0203541   -6.9310981            0   -5.4006737 -0.0015544982 
+    3500    1.0076794   -6.9519932            0   -5.4405796 -0.056956902 
+    3600    1.0086525   -6.9620979            0   -5.4492247  0.020014884 
+    3700    1.0046112   -7.0011625            0   -5.4943508 -0.083936527 
+    3800    1.0096867   -6.9470382            0   -5.4326138 -0.089521759 
+    3900    1.0074482   -6.9959414            0   -5.4848745  -0.11873698 
+    4000      1.01222   -6.9535694            0   -5.4353454  0.042191466 
+Loop time of 63.0327 on 4 procs for 4000 steps with 14333 atoms
+
+Performance: 54828.695 tau/day, 63.459 timesteps/s
+98.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 16.591     | 29.795     | 42.814     | 236.6 | 47.27
+Neigh   | 2.0347     | 10.239     | 18.555     | 255.6 | 16.24
+Comm    | 0.70099    | 6.0601     | 11.386     | 207.4 |  9.61
+Output  | 0.20713    | 0.40902    | 0.61087    |  31.5 |  0.65
+Modify  | 0.058089   | 0.27033    | 0.4851     |  40.7 |  0.43
+Other   |            | 16.26      |            |       | 25.79
+
+Nlocal:    3583.25 ave 7207 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:    1055.75 ave 2131 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    100549 ave 202192 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+FullNghs:  201098 ave 404372 max 0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 804390
+Ave neighs/atom = 56.1215
+Neighbor list builds = 1049
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:03
diff --git a/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1 b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1
new file mode 100644
index 0000000000..a872600504
--- /dev/null
+++ b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.1
@@ -0,0 +1,24 @@
+# Chunk-averaged data for fix stat and group c_cc2
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount c_cc1 c_cc2
+100 20 16000
+  1 -9.5 797.17 0.986661 1.0077
+  2 -8.5 802.61 0.967974 1.02003
+  3 -7.5 795.46 0.957045 1.02873
+  4 -6.5 806.46 0.951271 1.03428
+  5 -5.5 802.34 0.94898 1.03692
+  6 -4.5 799.84 0.949378 1.03673
+  7 -3.5 798.4 0.952505 1.03374
+  8 -2.5 800.36 0.959322 1.02778
+  9 -1.5 797.65 0.971516 1.01867
+  10 -0.5 808.88 0.990644 1.00626
+  11 0.5 786.29 1.00924 0.993828
+  12 1.5 807.16 1.02831 0.981436
+  13 2.5 797.54 1.04071 0.972184
+  14 3.5 799.67 1.04749 0.966258
+  15 4.5 799.61 1.05063 0.963256
+  16 5.5 806.11 1.05105 0.963052
+  17 6.5 803.67 1.04877 0.965688
+  18 7.5 797.39 1.04305 0.971187
+  19 8.5 801.85 1.03208 0.97993
+  20 9.5 791.54 1.01351 0.992209
diff --git a/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4 b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4
new file mode 100644
index 0000000000..de34ef26c3
--- /dev/null
+++ b/examples/USER/meso/tdpd/cc.profile.16Aug17.tdpd.g++.4
@@ -0,0 +1,24 @@
+# Chunk-averaged data for fix stat and group c_cc2
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount c_cc1 c_cc2
+100 20 16000
+  1 -9.5 806.92 0.986675 1.00766
+  2 -8.5 798.01 0.96792 1.02003
+  3 -7.5 805.43 0.956909 1.02883
+  4 -6.5 800.54 0.951207 1.03432
+  5 -5.5 794.14 0.948967 1.03691
+  6 -4.5 799.75 0.949379 1.03672
+  7 -3.5 799.65 0.952492 1.03374
+  8 -2.5 799.94 0.959331 1.02778
+  9 -1.5 800.96 0.971664 1.01861
+  10 -0.5 803.97 0.99074 1.00622
+  11 0.5 800.66 1.00949 0.993673
+  12 1.5 779.22 1.02824 0.981461
+  13 2.5 809.13 1.04056 0.972274
+  14 3.5 805.23 1.04747 0.966272
+  15 4.5 795.95 1.05061 0.96327
+  16 5.5 796.4 1.05105 0.963035
+  17 6.5 806.1 1.04883 0.965621
+  18 7.5 806.41 1.04305 0.971224
+  19 8.5 792.2 1.03211 0.979955
+  20 9.5 799.39 1.01362 0.992156
diff --git a/examples/USER/meso/tdpd/in.tdpd b/examples/USER/meso/tdpd/in.tdpd
new file mode 100644
index 0000000000..748a4f5077
--- /dev/null
+++ b/examples/USER/meso/tdpd/in.tdpd
@@ -0,0 +1,54 @@
+########################################################################
+### Pure diffusion with a reaction source term analog of a periodic  ### 
+### Poiseuille flow problem using transport DPD (tDPD) simulation    ###
+###                                                                  ### 
+### Created  : Zhen Li (zhen_li@brown.edu)                           ### 
+###            Division of Applied Mathematics, Brown University.    ###
+###                                                                  ###
+### tDPD system setup follows Fig.1 in the publication:              ###
+### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis.          ###
+### "Transport dissipative particle dynamics model for mesoscopic    ###
+### advection-diffusion-reaction problems. J. Chem. Phys.,           ###
+### 2015, 143: 014101. DOI: 10.1063/1.4923254                        ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.2 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        tdpd 2
+
+region     tdpd     block -10 10 -10 10 -5 5 units box
+create_box          1 tdpd
+create_atoms        1 random 16000 276438 NULL
+mass                1 1.0
+set                 atom * cc 1 1.0
+set                 atom * cc 2 1.0
+
+pair_style          tdpd 1.0 1.58 9872598 
+pair_coeff          1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0
+
+compute             mythermo all temp
+thermo              50
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 432982 loop local dist gaussian
+
+fix         mvv     all mvv/tdpd 0.5
+fix         upper1  all tdpd/source 1 cuboid 0.0  5.0 0.0 20.0 10.0 10.0  0.01
+fix         lower1  all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
+fix         upper2  all tdpd/source 2 cuboid 0.0  5.0 0.0 20.0 10.0 10.0 -0.01
+fix         lower2  all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0  0.01
+
+timestep            0.01
+run                 500
+reset_timestep      0
+
+compute     cc1     all tdpd/cc/atom 1
+compute     cc2     all tdpd/cc/atom 2
+compute     bin     all chunk/atom bin/1d y 0.0 1.0 
+fix         stat    all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile
+
+run                 100
diff --git a/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1 b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1
new file mode 100644
index 0000000000..21b618148c
--- /dev/null
+++ b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.1
@@ -0,0 +1,146 @@
+LAMMPS (11 Aug 2017)
+########################################################################
+### Pure diffusion with a reaction source term analog of a periodic  ###
+### Poiseuille flow problem using transport DPD (tDPD) simulation    ###
+###                                                                  ###
+### Created  : Zhen Li (zhen_li@brown.edu)                           ###
+###            Division of Applied Mathematics, Brown University.    ###
+###                                                                  ###
+### tDPD system setup follows Fig.1 in the publication:              ###
+### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis.          ###
+### "Transport dissipative particle dynamics model for mesoscopic    ###
+### advection-diffusion-reaction problems. J. Chem. Phys.,           ###
+### 2015, 143: 014101. DOI: 10.1063/1.4923254                        ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.2 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        tdpd 2
+
+region     tdpd     block -10 10 -10 10 -5 5 units box
+create_box          1 tdpd
+Created orthogonal box = (-10 -10 -5) to (10 10 5)
+  1 by 1 by 1 MPI processor grid
+create_atoms        1 random 16000 276438 NULL
+Created 16000 atoms
+mass                1 1.0
+set                 atom * cc 1 1.0
+  16000 settings made for cc index 1
+set                 atom * cc 2 1.0
+  16000 settings made for cc index 2
+
+pair_style          tdpd 1.0 1.58 9872598
+pair_coeff          1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0
+
+compute             mythermo all temp
+thermo              50
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 432982 loop local dist gaussian
+
+fix         mvv     all mvv/tdpd 0.5
+fix         upper1  all tdpd/source 1 cuboid 0.0  5.0 0.0 20.0 10.0 10.0  0.01
+fix         lower1  all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
+fix         upper2  all tdpd/source 2 cuboid 0.0  5.0 0.0 20.0 10.0 10.0 -0.01
+fix         lower2  all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0  0.01
+
+timestep            0.01
+run                 500
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.78
+  ghost atom cutoff = 1.78
+  binsize = 0.89, bins = 23 23 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tdpd, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.3 | 11.3 | 11.3 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1    48.948932            0    50.448838    202.19166 
+      50   0.99837766    43.949877            0    45.447349    195.80936 
+     100   0.99846831    43.756995            0    45.254604    198.22348 
+     150    1.0026903     43.72408            0    45.228021    196.61676 
+     200    1.0063144    43.722388            0    45.231765    194.17954 
+     250    1.0032304    43.721864            0    45.226615    197.85829 
+     300    0.9932656    43.703526            0    45.193331    196.57406 
+     350    1.0002916    43.720498            0    45.220841    193.55346 
+     400   0.99475486    43.722965            0    45.215004    196.81546 
+     450    1.0011803    43.712447            0    45.214124    200.46118 
+     500    1.0009006    43.708984            0    45.210241    197.38953 
+Loop time of 96.0326 on 1 procs for 500 steps with 16000 atoms
+
+Performance: 4498.474 tau/day, 5.207 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 90.083     | 90.083     | 90.083     |   0.0 | 93.80
+Neigh   | 5.049      | 5.049      | 5.049      |   0.0 |  5.26
+Comm    | 0.34141    | 0.34141    | 0.34141    |   0.0 |  0.36
+Output  | 0.00092816 | 0.00092816 | 0.00092816 |   0.0 |  0.00
+Modify  | 0.45991    | 0.45991    | 0.45991    |   0.0 |  0.48
+Other   |            | 0.09865    |            |       |  0.10
+
+Nlocal:    16000 ave 16000 max 16000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    14091 ave 14091 max 14091 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    749379 ave 749379 max 749379 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 749379
+Ave neighs/atom = 46.8362
+Neighbor list builds = 183
+Dangerous builds = 0
+reset_timestep      0
+
+compute     cc1     all tdpd/cc/atom 1
+compute     cc2     all tdpd/cc/atom 2
+compute     bin     all chunk/atom bin/1d y 0.0 1.0
+fix         stat    all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile
+
+run                 100
+Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    1.0009006    43.708984            0    45.210241     199.3205 
+      50    1.0007276    43.704844            0    45.205842    197.77053 
+     100    1.0039032    43.714201            0    45.219961    197.31118 
+Loop time of 19.0326 on 1 procs for 100 steps with 16000 atoms
+
+Performance: 4539.577 tau/day, 5.254 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 17.842     | 17.842     | 17.842     |   0.0 | 93.74
+Neigh   | 0.98674    | 0.98674    | 0.98674    |   0.0 |  5.18
+Comm    | 0.066013   | 0.066013   | 0.066013   |   0.0 |  0.35
+Output  | 0.00016284 | 0.00016284 | 0.00016284 |   0.0 |  0.00
+Modify  | 0.11795    | 0.11795    | 0.11795    |   0.0 |  0.62
+Other   |            | 0.02012    |            |       |  0.11
+
+Nlocal:    16000 ave 16000 max 16000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    14126 ave 14126 max 14126 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    748927 ave 748927 max 748927 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 748927
+Ave neighs/atom = 46.8079
+Neighbor list builds = 37
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:55
diff --git a/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4 b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4
new file mode 100644
index 0000000000..6cd99168f4
--- /dev/null
+++ b/examples/USER/meso/tdpd/log.16Aug17.tdpd.g++.4
@@ -0,0 +1,146 @@
+LAMMPS (11 Aug 2017)
+########################################################################
+### Pure diffusion with a reaction source term analog of a periodic  ###
+### Poiseuille flow problem using transport DPD (tDPD) simulation    ###
+###                                                                  ###
+### Created  : Zhen Li (zhen_li@brown.edu)                           ###
+###            Division of Applied Mathematics, Brown University.    ###
+###                                                                  ###
+### tDPD system setup follows Fig.1 in the publication:              ###
+### Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis.          ###
+### "Transport dissipative particle dynamics model for mesoscopic    ###
+### advection-diffusion-reaction problems. J. Chem. Phys.,           ###
+### 2015, 143: 014101. DOI: 10.1063/1.4923254                        ###
+########################################################################
+units 		        lj
+dimension	        3
+boundary	        p p p
+neighbor	        0.2 bin
+neigh_modify        every 1 delay 0 check yes
+
+atom_style	        tdpd 2
+
+region     tdpd     block -10 10 -10 10 -5 5 units box
+create_box          1 tdpd
+Created orthogonal box = (-10 -10 -5) to (10 10 5)
+  2 by 2 by 1 MPI processor grid
+create_atoms        1 random 16000 276438 NULL
+Created 16000 atoms
+mass                1 1.0
+set                 atom * cc 1 1.0
+  16000 settings made for cc index 1
+set                 atom * cc 2 1.0
+  16000 settings made for cc index 2
+
+pair_style          tdpd 1.0 1.58 9872598
+pair_coeff          1 1 18.75 4.5 0.41 1.58 1.58 1.0 1.0E-5 2.0 3.0 1.0E-5 2.0
+
+compute             mythermo all temp
+thermo              50
+thermo_modify       temp mythermo
+thermo_modify       flush yes
+
+velocity            all create 1.0 432982 loop local dist gaussian
+
+fix         mvv     all mvv/tdpd 0.5
+fix         upper1  all tdpd/source 1 cuboid 0.0  5.0 0.0 20.0 10.0 10.0  0.01
+fix         lower1  all tdpd/source 1 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0 -0.01
+fix         upper2  all tdpd/source 2 cuboid 0.0  5.0 0.0 20.0 10.0 10.0 -0.01
+fix         lower2  all tdpd/source 2 cuboid 0.0 -5.0 0.0 20.0 10.0 10.0  0.01
+
+timestep            0.01
+run                 500
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.78
+  ghost atom cutoff = 1.78
+  binsize = 0.89, bins = 23 23 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair tdpd, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.814 | 4.823 | 4.829 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            1    48.948932            0    50.448838    199.65978 
+      50    1.0153476    43.948796            0    45.471722     198.3346 
+     100    1.0064284    43.754875            0    45.264424     197.5308 
+     150   0.99609985    43.726751            0    45.220807    197.50623 
+     200    1.0016604    43.720283            0     45.22268    197.81129 
+     250    1.0054979    43.718568            0     45.22672    195.79405 
+     300    0.9997618    43.716617            0    45.216166    197.84788 
+     350   0.99170101     43.72093            0    45.208389    196.07711 
+     400    1.0043692     43.71648            0     45.22294    199.55247 
+     450    1.0086263    43.709988            0    45.222833    198.20516 
+     500    1.0029076    43.717879            0    45.222146    197.26281 
+Loop time of 24.5533 on 4 procs for 500 steps with 16000 atoms
+
+Performance: 17594.412 tau/day, 20.364 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 22.236     | 22.418     | 22.736     |   4.0 | 91.30
+Neigh   | 1.2759     | 1.2883     | 1.3077     |   1.1 |  5.25
+Comm    | 0.35749    | 0.69526    | 0.88462    |  24.1 |  2.83
+Output  | 0.00043321 | 0.00050318 | 0.00070691 |   0.0 |  0.00
+Modify  | 0.11555    | 0.11648    | 0.11888    |   0.4 |  0.47
+Other   |            | 0.03473    |            |       |  0.14
+
+Nlocal:    4000 ave 4012 max 3982 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost:    5986.25 ave 6016 max 5956 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:    187309 ave 188264 max 186087 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+
+Total # of neighbors = 749235
+Ave neighs/atom = 46.8272
+Neighbor list builds = 180
+Dangerous builds = 0
+reset_timestep      0
+
+compute     cc1     all tdpd/cc/atom 1
+compute     cc2     all tdpd/cc/atom 2
+compute     bin     all chunk/atom bin/1d y 0.0 1.0
+fix         stat    all ave/chunk 1 100 100 bin c_cc1 c_cc2 norm sample file cc.profile
+
+run                 100
+Per MPI rank memory allocation (min/avg/max) = 5.065 | 5.074 | 5.082 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    1.0029076    43.717879            0    45.222146    198.45789 
+      50    1.0077982    43.713264            0    45.224867    196.56183 
+     100    1.0036823    43.708022            0    45.213451    196.00815 
+Loop time of 4.79577 on 4 procs for 100 steps with 16000 atoms
+
+Performance: 18015.870 tau/day, 20.852 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.3481     | 4.39       | 4.4398     |   1.7 | 91.54
+Neigh   | 0.25477    | 0.25675    | 0.25963    |   0.4 |  5.35
+Comm    | 0.059327   | 0.11194    | 0.15608    |  11.0 |  2.33
+Output  | 0.00011206 | 0.00011748 | 0.00011992 |   0.0 |  0.00
+Modify  | 0.030417   | 0.030622   | 0.030739   |   0.1 |  0.64
+Other   |            | 0.006301   |            |       |  0.13
+
+Nlocal:    4000 ave 4010 max 3987 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Nghost:    5985.25 ave 6025 max 5959 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Neighs:    187304 ave 188092 max 186449 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+
+Total # of neighbors = 749216
+Ave neighs/atom = 46.826
+Neighbor list builds = 38
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:29
diff --git a/src/Makefile b/src/Makefile
index 3b67d2284f..91d65a11c5 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -59,7 +59,8 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
 
 PACKUSER = user-atc user-awpmd user-cgdna user-cgsdk user-colvars \
 	   user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
-	   user-intel user-lb user-manifold user-meamc user-mgpt user-misc user-molfile \
+	   user-intel user-lb user-manifold user-meamc user-meso \
+	   user-mgpt user-misc user-molfile \
 	   user-netcdf user-omp user-phonon user-qmmm user-qtb \
 	   user-quip user-reaxc user-smd user-smtbq user-sph user-tally \
 	   user-vtk
diff --git a/src/USER-MESO/README b/src/USER-MESO/README
new file mode 100644
index 0000000000..0119fdb9f8
--- /dev/null
+++ b/src/USER-MESO/README
@@ -0,0 +1,50 @@
+This package implements three extensions of the dissipative particle
+dynamics (DPD) method, i.e., energy-conserving DPD (eDPD) that can
+model non-isothermal processes, many-body DPD (mDPD) for simulating
+vapor-liquid coexistence, and transport DPD (tDPD) for modeling
+advection-diffuion-reaction systems. The equations of motion of these
+DPD extensions are integrated through the modified velocity-Verlet
+(MVV) algorithm.
+
+Currently, the package has the following features:
+
+* Three new atom styles (eDPD, mDPD, tDPD) for tracking the particles
+  with internal temperature, local mass density, and chemical
+  concentration.
+
+* Three set commands (edpd/temp, edpd/cv, cc) for setting internal
+  temperature (edpd/temp) and heat capacity (edpd/cv) for eDPD
+  particles and for setting chemical concentration (cc) for tDPD
+  particles.
+
+* Two compute commands (edpd/temp/atom, tdpd/cc/atom) for accessing
+  the internal temperature of eDPD particles and the chemical
+  concentration of tDPD particles.
+
+* Three fix commands (mvv/dpd, mvv/edpd, mvv/tdpd) for integrating the
+  shochastic ODEs using the modified velocity-Verlet (MVV) algorithm.
+
+* Two fix commands (edpd/source, tdpd/source) for adding additional
+  heat source/sink or chemical concentration source/sink to eDPD and
+  tDPD particles.
+
+* One pair style (edpd) for modeling a eDPD fluid.
+
+* Two pair styles (mdpd/rhosum, mdpd) for modeling a mDPD fluid.
+
+* One pair style (tdpd) for modeling a tDPD fluid.
+
+See the doc pages for "atom style edpd", "atom style mdpd", "atom
+style tdpd", "set edpd/temp", "set edpd/cv", "set tdpd/cc", "compute
+edpd/temp/atom", "compute tdpd/cc/atom", "fix mvv/dpd", "fix
+mvv/edpd", "fix mvv/tdpd", "fix edpd/source", "fix tdpd/source", "pair
+edpd", "pair mdpd/rhosum", "pair mdpd", "pair tdpd" commands to get
+started. At the bottom of the doc pages are many links to additional
+documentation contained in the doc/USER/meso directory.
+
+There are example scripts for using this package in
+examples/USER/meso.
+
+The person who created this package is Zhen Li (zhen_li at brown.edu)
+at Division of Applied Mathematics, Brown University, USA. Contact him
+directly if you have questions.
diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
new file mode 100644
index 0000000000..635743cc9e
--- /dev/null
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -0,0 +1,844 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+#include 
+#include 
+#include "atom_vec_edpd.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecEDPD::AtomVecEDPD(LAMMPS *lmp) : AtomVec(lmp)
+{
+  if(strcmp(update->unit_style,"lj") != 0)
+    error->all(FLERR,"Atom style edpd requires lj units");
+
+  molecular = 0;
+  mass_type = 1;
+  forceclearflag = 1;
+
+  comm_x_only = comm_f_only = 0;
+  comm->ghost_velocity = 1;
+
+  size_forward = 3 + 5; // edpd_temp + vest[4]
+  size_reverse = 3 + 1;     // edpd_flux
+  size_border = 6 + 6;  // edpd_temp + edpd_cv + vest[4]
+  size_velocity = 3;  
+  size_data_atom = 5 + 2; // we read id + type + edpd_temp + edpd_cv + xyz[3]
+  size_data_vel = 4;
+  xcol_data = 5;
+
+  atom->edpd_flag = 1;
+  atom->vest_flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by a chunk
+   n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::grow(int n)
+{
+  if (n == 0) grow_nmax();
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  tag = memory->grow(atom->tag,nmax,"atom:tag");
+  type = memory->grow(atom->type,nmax,"atom:type");
+  mask = memory->grow(atom->mask,nmax,"atom:mask");
+  image = memory->grow(atom->image,nmax,"atom:image");
+  x = memory->grow(atom->x,nmax,3,"atom:x");
+  v = memory->grow(atom->v,nmax,3,"atom:v");
+  f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
+  edpd_cv= memory->grow(atom->edpd_cv, nmax, "atom:edpd_cv");
+  edpd_temp = memory->grow(atom->edpd_temp, nmax, "atom:edpd_temp");
+  edpd_flux = memory->grow(atom->edpd_flux, nmax*comm->nthreads,"atom:edpd_flux");
+  vest = memory->grow(atom->vest, nmax, 4, "atom:vest");
+
+  if (atom->nextra_grow)
+  for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+    modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::grow_reset()
+{
+  tag = atom->tag; type = atom->type;
+  mask = atom->mask; image = atom->image;
+  x = atom->x; v = atom->v; f = atom->f;
+  edpd_cv = atom->cv; edpd_temp = atom->edpd_temp; edpd_flux = atom->edpd_flux; 
+  vest = atom->vest;
+}
+
+/* ----------------------------------------------------------------------
+   copy atom I info to atom J
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::copy(int i, int j, int delflag)
+{
+  tag[j] = tag[i];
+  type[j] = type[i];
+  mask[j] = mask[i];
+  image[j] = image[i];
+  x[j][0] = x[i][0];
+  x[j][1] = x[i][1];
+  x[j][2] = x[i][2];
+  v[j][0] = v[i][0];
+  v[j][1] = v[i][1];
+  v[j][2] = v[i][2];
+
+  edpd_temp[j] = edpd_temp[i];
+  edpd_flux[j] = edpd_flux[i];
+  edpd_cv[j] = edpd_cv[i];
+  vest[j][0] = vest[i][0];
+  vest[j][1] = vest[i][1];
+  vest[j][2] = vest[i][2];
+  vest[j][3] = vest[i][3];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
+}
+
+
+void AtomVecEDPD::force_clear(int n, size_t nbytes)
+{
+  memset(&edpd_flux[n],0,nbytes);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_comm(int n, int *list, double *buf,
+                             int pbc_flag, int *pbc)
+{
+  int i,j,k,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = edpd_temp[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3]; 
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_comm_vel(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  int i,j,k,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = edpd_temp[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = edpd_temp[j];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+        buf[m++] = vest[j][3];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        buf[m++] = edpd_temp[j];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+        buf[m++] = vest[j][3];
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    edpd_temp[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++]; 
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    edpd_temp[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_reverse(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = f[i][0];
+    buf[m++] = f[i][1];
+    buf[m++] = f[i][2];
+    buf[m++] = edpd_flux[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_reverse(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    f[j][0] += buf[m++];
+    f[j][1] += buf[m++];
+    f[j][2] += buf[m++];
+    edpd_flux[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_border(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = edpd_cv[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3]; 
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = edpd_cv[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_border_vel(int n, int *list, double *buf,
+                                   int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = edpd_temp[j];
+      buf[m++] = edpd_cv[j];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+      buf[m++] = vest[j][3];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = edpd_temp[j];
+        buf[m++] = edpd_cv[j];
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+        buf[m++] = vest[j][3];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = edpd_temp[j];
+        buf[m++] = edpd_cv[j];
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+          buf[m++] = vest[j][0] + dvx;
+          buf[m++] = vest[j][1] + dvy;
+          buf[m++] = vest[j][2] + dvz;
+          buf[m++] = vest[j][3];
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+          buf[m++] = vest[j][0];
+          buf[m++] = vest[j][1];
+          buf[m++] = vest[j][2];
+          buf[m++] = vest[j][3];
+        }
+      }
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_border(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    edpd_temp[i] = buf[m++];
+    edpd_cv[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecEDPD::unpack_border_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    edpd_temp[i] = buf[m++];
+    edpd_cv[i] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+    vest[i][3] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   xyz must be 1st 3 values, so comm::exchange() can test on them
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_exchange(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = edpd_temp[i];
+  buf[m++] = edpd_cv[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+  buf[m++] = vest[i][3];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecEDPD::unpack_exchange(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  edpd_temp[nlocal] = buf[m++];
+  edpd_cv[nlocal] = buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+  vest[nlocal][3] = buf[m++];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->
+        unpack_exchange(nlocal,&buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::size_restart()
+{
+  int i;
+
+  int nlocal = atom->nlocal;
+  int n = (11 + 6) * nlocal;  // 11 + edpd_temp + edpd_cv + vest[4]
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::pack_restart(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = edpd_temp[i];
+  buf[m++] = edpd_cv[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+  buf[m++] = vest[i][3];  
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecEDPD::unpack_restart(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+  }
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+   
+  edpd_temp[nlocal] = buf[m++];
+  edpd_cv[nlocal]= buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+  vest[nlocal][3] = buf[m++];
+  
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::create_atom(int itype, double *coord)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+  mask[nlocal] = 1;
+  image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  edpd_temp[nlocal] = 1.0;
+  edpd_flux[nlocal] = 0.0;
+  edpd_cv[nlocal]= 1.0E5;
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+  vest[nlocal][3] = edpd_temp[nlocal];
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::data_atom(double *coord, imageint imagetmp, char **values)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = ATOTAGINT(values[0]);
+  type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  edpd_temp[nlocal] = atof(values[2]);
+  edpd_cv[nlocal] = atof(values[3]);
+
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+
+  image[nlocal] = imagetmp;
+
+  mask[nlocal] = 1;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+  vest[nlocal][3] = edpd_temp[nlocal];
+  edpd_flux[nlocal] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::pack_data(double **buf)
+{
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(tag[i]).d;
+    buf[i][1] = ubuf(type[i]).d;
+    buf[i][2] = edpd_temp[i];
+    buf[i][3] = edpd_cv[i];
+    buf[i][4] = x[i][0];
+    buf[i][5] = x[i][1];
+    buf[i][6] = x[i][2];
+    buf[i][7] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+    buf[i][8] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+    buf[i][9] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecEDPD::write_data(FILE *fp, int n, double **buf)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d\n",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4],buf[i][5],buf[i][6],
+            (int) ubuf(buf[i][7]).i,(int) ubuf(buf[i][8]).i,(int) ubuf(buf[i][9]).i);
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecEDPD::memory_usage()
+{
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
+  if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
+  if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
+  if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
+  if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
+  if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
+  if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
+  if (atom->memcheck("edpd_temp")) bytes += memory->usage(edpd_temp,nmax);
+  if (atom->memcheck("edpd_flux")) bytes += memory->usage(edpd_flux,nmax*comm->nthreads);
+  if (atom->memcheck("edpd_cv")) bytes += memory->usage(edpd_cv,nmax);
+  if (atom->memcheck("vest")) bytes += memory->usage(vest,nmax,4);
+
+  return bytes;
+}
diff --git a/src/USER-MESO/atom_vec_edpd.h b/src/USER-MESO/atom_vec_edpd.h
new file mode 100644
index 0000000000..36a4cae97b
--- /dev/null
+++ b/src/USER-MESO/atom_vec_edpd.h
@@ -0,0 +1,68 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(edpd,AtomVecEDPD)
+
+#else
+
+#ifndef LMP_ATOM_VEC_EDPD_H
+#define LMP_ATOM_VEC_EDPD_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecEDPD : public AtomVec {
+ public:
+  AtomVecEDPD(class LAMMPS *);
+  virtual ~AtomVecEDPD() {}
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  void force_clear(int, size_t);
+  virtual int pack_comm(int, int *, double *, int, int *);
+  virtual int pack_comm_vel(int, int *, double *, int, int *);
+  virtual void unpack_comm(int, int, double *);
+  virtual void unpack_comm_vel(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  virtual int pack_border(int, int *, double *, int, int *);
+  virtual int pack_border_vel(int, int *, double *, int, int *);
+  virtual void unpack_border(int, int, double *);
+  virtual void unpack_border_vel(int, int, double *);
+  virtual int pack_exchange(int, double *);
+  virtual int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  void pack_data(double **);
+  void write_data(FILE *, int, double **);
+  bigint memory_usage();
+
+ protected:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;
+  double **vest; // store intermediate velocity for using mvv integrator
+  double *edpd_temp,*edpd_flux,*edpd_cv; // temperature, heat flux, and heat capacity
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/atom_vec_mdpd.cpp b/src/USER-MESO/atom_vec_mdpd.cpp
new file mode 100644
index 0000000000..0a4d302c36
--- /dev/null
+++ b/src/USER-MESO/atom_vec_mdpd.cpp
@@ -0,0 +1,951 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "atom_vec_mdpd.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecMDPD::AtomVecMDPD(LAMMPS *lmp) : AtomVec(lmp)
+{
+  if(strcmp(update->unit_style,"lj") != 0)
+    error->all(FLERR,"Atom style mdpd requires lj units");
+
+  molecular = 0;
+  mass_type = 1;
+  forceclearflag = 1;
+
+  comm_x_only = comm_f_only = 0;
+  comm->ghost_velocity = 1;
+
+  size_forward = 3 + 4; // 3 + rho + vest[3], that means we may only communicate 4 in hybrid
+  size_reverse = 3 + 1; // 3 + drho
+  size_border =  6 + 4; // 6 + rho + vest[3]
+  size_velocity = 3;
+  size_data_atom = 5;
+  size_data_vel = 4;
+  xcol_data = 3;
+
+  atom->rho_flag = 1;
+  atom->vest_flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by a chunk
+   n > 0 allocates arrays to size n
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::grow(int n)
+{
+  if (n == 0) grow_nmax();
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  tag = memory->grow(atom->tag, nmax, "atom:tag");
+  type = memory->grow(atom->type, nmax, "atom:type");
+  mask = memory->grow(atom->mask, nmax, "atom:mask");
+  image = memory->grow(atom->image, nmax, "atom:image");
+  x = memory->grow(atom->x, nmax, 3, "atom:x");
+  v = memory->grow(atom->v, nmax, 3, "atom:v");
+  f = memory->grow(atom->f, nmax*comm->nthreads, 3, "atom:f");
+
+  rho = memory->grow(atom->rho, nmax, "atom:rho");
+  drho = memory->grow(atom->drho, nmax*comm->nthreads, "atom:drho");
+  vest = memory->grow(atom->vest, nmax, 3, "atom:vest");
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::grow_reset() {
+  tag = atom->tag;
+  type = atom->type;
+  mask = atom->mask;
+  image = atom->image;
+  x = atom->x;
+  v = atom->v;
+  f = atom->f;
+  rho = atom->rho;
+  drho = atom->drho;
+  vest = atom->vest;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::copy(int i, int j, int delflag) {
+  //printf("in AtomVecMDPD::copy\n");
+  tag[j] = tag[i];
+  type[j] = type[i];
+  mask[j] = mask[i];
+  image[j] = image[i];
+  x[j][0] = x[i][0];
+  x[j][1] = x[i][1];
+  x[j][2] = x[i][2];
+  v[j][0] = v[i][0];
+  v[j][1] = v[i][1];
+  v[j][2] = v[i][2];
+
+  rho[j] = rho[i];
+  drho[j] = drho[i];
+  vest[j][0] = vest[i][0];
+  vest[j][1] = vest[i][1];
+  vest[j][2] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i, j,delflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::force_clear(int n, size_t nbytes)
+{
+  memset(&drho[n],0,nbytes);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_comm_hybrid(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::pack_comm_hybrid\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = rho[j];
+    buf[m++] = vest[j][0];
+    buf[m++] = vest[j][1];
+    buf[m++] = vest[j][2];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_comm_hybrid(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_comm_hybrid\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_border_hybrid(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::pack_border_hybrid\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = rho[j];
+    buf[m++] = vest[j][0];
+    buf[m++] = vest[j][1];
+    buf[m++] = vest[j][2];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_border_hybrid(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_border_hybrid\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_reverse_hybrid(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::pack_reverse_hybrid\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = drho[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_reverse_hybrid(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::unpack_reverse_hybrid\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    drho[j] += buf[m++];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_comm(int n, int *list, double *buf, int pbc_flag,
+                           int *pbc) {
+  //printf("in AtomVecMDPD::pack_comm\n");
+  int i, j, m;
+  double dx, dy, dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz;
+      dy = pbc[1] * domain->yprd + pbc[3] * domain->yz;
+      dz = pbc[2] * domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_comm_vel(int n, int *list, double *buf, int pbc_flag,
+                               int *pbc) {
+  //printf("in AtomVecMDPD::pack_comm_vel\n");
+  int i, j, m;
+  double dx, dy, dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0] * domain->xprd + pbc[5] * domain->xy + pbc[4] * domain->xz;
+      dy = pbc[1] * domain->yprd + pbc[3] * domain->yz;
+      dz = pbc[2] * domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_comm(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_comm\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_comm_vel(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_comm_vel\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_reverse(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::pack_reverse\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = f[i][0];
+    buf[m++] = f[i][1];
+    buf[m++] = f[i][2];
+    buf[m++] = drho[i];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_reverse(int n, int *list, double *buf) {
+  //printf("in AtomVecMDPD::unpack_reverse\n");
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    f[j][0] += buf[m++];
+    f[j][1] += buf[m++];
+    f[j][2] += buf[m++];
+    drho[j] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_border(int n, int *list, double *buf, int pbc_flag,
+                             int *pbc) {
+  //printf("in AtomVecMDPD::pack_border\n");
+  int i, j, m;
+  double dx, dy, dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_border_vel(int n, int *list, double *buf, int pbc_flag,
+                                 int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = rho[j];
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0] * domain->xprd;
+      dy = pbc[1] * domain->yprd;
+      dz = pbc[2] * domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = rho[j];
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    } else {
+      dvx = pbc[0] * h_rate[0] + pbc[5] * h_rate[5] + pbc[4] * h_rate[4];
+      dvy = pbc[1] * h_rate[1] + pbc[3] * h_rate[3];
+      dvz = pbc[2] * h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+          buf[m++] = rho[j];
+          buf[m++] = vest[j][0] + dvx;
+          buf[m++] = vest[j][1] + dvy;
+          buf[m++] = vest[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2]; 
+          buf[m++] = rho[j];
+          buf[m++] = vest[j][0];
+          buf[m++] = vest[j][1];
+          buf[m++] = vest[j][2];
+        }
+      }
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_border(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_border\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax)
+      grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecMDPD::unpack_border_vel(int n, int first, double *buf) {
+  //printf("in AtomVecMDPD::unpack_border_vel\n");
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax)
+      grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    rho[i] = buf[m++];
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   xyz must be 1st 3 values, so comm::exchange() can test on them
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_exchange(int i, double *buf) {
+  //printf("in AtomVecMDPD::pack_exchange\n");
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = rho[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i, &buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_exchange(double *buf) {
+  //printf("in AtomVecMDPD::unpack_exchange\n");
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax)
+    grow(0);
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  rho[nlocal] = buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]-> unpack_exchange(nlocal,
+                                                                   &buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::size_restart() {
+  int i;
+
+  int nlocal = atom->nlocal;
+  int n = 15 * nlocal; // 11 + rho + vest[3]
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_restart(int i, double *buf) {
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = rho[i];
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i, &buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::unpack_restart(double *buf) {
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra, nmax, atom->nextra_store, "atom:extra");
+  }
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  rho[nlocal] = buf[m++];
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++)
+      extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::create_atom(int itype, double *coord) {
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax)
+    grow(0);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+  mask[nlocal] = 1;
+  image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+  rho[nlocal] = 0.0;
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+  drho[nlocal] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+   ------------------------------------------------------------------------- */
+
+void AtomVecMDPD::data_atom(double *coord, imageint imagetmp, char **values) {
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = ATOTAGINT(values[0]);
+  type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+
+  image[nlocal] = imagetmp;
+
+  mask[nlocal] = 1;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+
+  rho[nlocal] = 0.0;
+  drho[nlocal] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack hybrid quantities from one line in Atoms section of data file
+   initialize other atom quantities for this sub-style
+   ------------------------------------------------------------------------- */
+
+int AtomVecMDPD::data_atom_hybrid(int nlocal, char **values)
+{
+  rho[nlocal] = atof(values[0]);
+  return 3;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecMDPD::pack_data(double **buf)
+{
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(tag[i]).d;
+    buf[i][1] = ubuf(type[i]).d;
+    buf[i][2] = rho[i];
+    buf[i][3] = x[i][0];
+    buf[i][4] = x[i][1];
+    buf[i][5] = x[i][2];
+    buf[i][6] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+    buf[i][7] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+    buf[i][8] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack hybrid atom info for data file
+------------------------------------------------------------------------- */
+
+int AtomVecMDPD::pack_data_hybrid(int i, double *buf)
+{
+  buf[0] = rho[i];
+  return 3;
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecMDPD::write_data(FILE *fp, int n, double **buf)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,TAGINT_FORMAT
+            " %d %-1.16e %-1.16e %-1.16e %-1.16e "
+            "%d %d %d\n",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4],buf[i][5],
+            (int) ubuf(buf[i][6]).i,(int) ubuf(buf[i][7]).i,
+            (int) ubuf(buf[i][8]).i);
+}
+
+/* ----------------------------------------------------------------------
+   write hybrid atom info to data file
+------------------------------------------------------------------------- */
+
+int AtomVecMDPD::write_data_hybrid(FILE *fp, double *buf)
+{
+  fprintf(fp," %-1.16e",buf[0]);
+  return 3;
+}
+
+/* ----------------------------------------------------------------------
+   assign an index to named atom property and return index
+   return -1 if name is unknown to this atom style
+------------------------------------------------------------------------- */
+
+int AtomVecMDPD::property_atom(char *name)
+{
+  if (strcmp(name,"rho") == 0) return 0;
+  if (strcmp(name,"drho") == 0) return 1;
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   pack per-atom data into buf for ComputePropertyAtom
+   index maps to data specific to this atom style
+------------------------------------------------------------------------- */
+
+void AtomVecMDPD::pack_property_atom(int index, double *buf,
+                                     int nvalues, int groupbit)
+{
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  int n = 0;
+
+  if (index == 0) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = rho[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  } else if (index == 1) {
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) buf[n] = drho[i];
+      else buf[n] = 0.0;
+      n += nvalues;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+   ------------------------------------------------------------------------- */
+
+bigint AtomVecMDPD::memory_usage() {
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag"))     bytes += memory->usage(tag, nmax);
+  if (atom->memcheck("type"))    bytes += memory->usage(type, nmax);
+  if (atom->memcheck("mask"))    bytes += memory->usage(mask, nmax);
+  if (atom->memcheck("image"))   bytes += memory->usage(image, nmax);
+  if (atom->memcheck("x"))       bytes += memory->usage(x, nmax, 3);
+  if (atom->memcheck("v"))       bytes += memory->usage(v, nmax, 3);
+  if (atom->memcheck("f"))       bytes += memory->usage(f, nmax*comm->nthreads, 3);
+  if (atom->memcheck("rho"))     bytes += memory->usage(rho, nmax);
+  if (atom->memcheck("drho"))    bytes += memory->usage(drho, nmax*comm->nthreads);
+  if (atom->memcheck("vest"))    bytes += memory->usage(vest, nmax, 3);
+
+  return bytes;
+}
diff --git a/src/USER-MESO/atom_vec_mdpd.h b/src/USER-MESO/atom_vec_mdpd.h
new file mode 100644
index 0000000000..9e9ffcdcf2
--- /dev/null
+++ b/src/USER-MESO/atom_vec_mdpd.h
@@ -0,0 +1,79 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(mdpd,AtomVecMDPD)
+
+#else
+
+#ifndef LMP_ATOM_VEC_MDPD_H
+#define LMP_ATOM_VEC_MDPD_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecMDPD : public AtomVec {
+ public:
+  AtomVecMDPD(class LAMMPS *);
+  ~AtomVecMDPD() {}
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  void force_clear(int, size_t);
+  int pack_comm(int, int *, double *, int, int *);
+  int pack_comm_vel(int, int *, double *, int, int *);
+  void unpack_comm(int, int, double *);
+  void unpack_comm_vel(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  int pack_comm_hybrid(int, int *, double *);
+  int unpack_comm_hybrid(int, int, double *);
+  int pack_border_hybrid(int, int *, double *);
+  int unpack_border_hybrid(int, int, double *);
+  int pack_reverse_hybrid(int, int, double *);
+  int unpack_reverse_hybrid(int, int *, double *);
+  int pack_border(int, int *, double *, int, int *);
+  int pack_border_vel(int, int *, double *, int, int *);
+  void unpack_border(int, int, double *);
+  void unpack_border_vel(int, int, double *);
+  int pack_exchange(int, double *);
+  int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  int data_atom_hybrid(int, char **);
+  void pack_data(double **);
+  int pack_data_hybrid(int, double *);
+  void write_data(FILE *, int, double **);
+  int write_data_hybrid(FILE *, double *);
+  int property_atom(char *);
+  void pack_property_atom(int, double *, int, int);
+  bigint memory_usage();
+
+ private:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;
+  double *rho, *drho;
+  double **vest; // estimated velocity during force computation
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
new file mode 100644
index 0000000000..ce9e492029
--- /dev/null
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -0,0 +1,879 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "atom_vec_tdpd.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "domain.h"
+#include "modify.h"
+#include "fix.h"
+#include "update.h"
+#include "memory.h"
+#include "error.h"
+#include "input.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecTDPD::AtomVecTDPD(LAMMPS *lmp) : AtomVec(lmp)
+{
+  if(strcmp(update->unit_style,"lj") != 0)
+    error->all(FLERR,"Atom style edpd requires lj units");
+
+  molecular = 0;
+  mass_type = 1;
+  forceclearflag = 1;
+
+  comm_x_only = comm_f_only = 0;
+  comm->ghost_velocity = 1;
+
+  cc_species = 0;     // for now, reset in process_args()
+
+  size_forward = 3 + cc_species + 3; //vest[3]
+  size_reverse = 3 + cc_species;
+  size_border = 6 + cc_species + 3;  //vest[3]
+  size_velocity = 3;  
+  // for data_atom, we read id + type + xyz[3] + cc[i] where i=1,cc_species
+  size_data_atom = 5 + cc_species; 
+  size_data_vel = 4;
+  xcol_data = 3;
+
+  atom->tdpd_flag = 1;
+  atom->vest_flag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   process additional args
+   single arg = number of cc_species
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::process_args(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Invalid atom_style tdpd command");
+
+  atom->cc_species = force->inumeric(FLERR,arg[0]);
+  cc_species = atom->cc_species;
+
+  // reset sizes that depend on cc_species
+
+  size_forward = 3 + cc_species + 3;
+  size_reverse = 3 + cc_species;
+  size_border = 6 + cc_species + 3;
+  size_data_atom = 5 + cc_species; 
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by a chunk
+   n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::grow(int n)
+{
+  if (n == 0) grow_nmax();
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  tag = memory->grow(atom->tag,nmax,"atom:tag");
+  type = memory->grow(atom->type,nmax,"atom:type");
+  mask = memory->grow(atom->mask,nmax,"atom:mask");
+  image = memory->grow(atom->image,nmax,"atom:image");
+  x = memory->grow(atom->x,nmax,3,"atom:x");
+  v = memory->grow(atom->v,nmax,3,"atom:v");
+  f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
+  cc = memory->grow(atom->cc,nmax*comm->nthreads,cc_species,"atom:cc");
+  cc_flux = memory->grow(atom->cc_flux,nmax*comm->nthreads,cc_species,
+                         "atom:cc_flux");
+  vest = memory->grow(atom->vest, nmax, 3, "atom:vest");
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::grow_reset()
+{
+  tag = atom->tag; type = atom->type;
+  mask = atom->mask; image = atom->image;
+  x = atom->x; v = atom->v; f = atom->f;
+  cc = atom->cc; cc_flux = atom->cc_flux;
+  vest = atom->vest;
+}
+
+/* ----------------------------------------------------------------------
+   copy atom I info to atom J
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::copy(int i, int j, int delflag)
+{
+  tag[j] = tag[i];
+  type[j] = type[i];
+  mask[j] = mask[i];
+  image[j] = image[i];
+  x[j][0] = x[i][0];
+  x[j][1] = x[i][1];
+  x[j][2] = x[i][2];
+  v[j][0] = v[i][0];
+  v[j][1] = v[i][1];
+  v[j][2] = v[i][2];
+
+  for(int k = 0; k < cc_species; k++)
+    cc[j][k] = cc[i][k];
+
+  vest[j][0] = vest[i][0];
+  vest[j][1] = vest[i][1];
+  vest[j][2] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
+}
+
+
+void AtomVecTDPD::force_clear(int n, size_t nbytes)
+{
+  memset(&cc_flux[n][0],0,cc_species*nbytes);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_comm(int n, int *list, double *buf,
+                             int pbc_flag, int *pbc)
+{
+  int i,j,k,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+     
+      for(k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+       
+      for(k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_comm_vel(int n, int *list, double *buf,
+                                 int pbc_flag, int *pbc)
+{
+  int i,j,k,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      
+      for(k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+
+        for(k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        for(k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+
+    for(int k = 0; k < cc_species; k++)
+        cc[i][k] = buf[m++];
+
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    for(int k = 0; k < cc_species; k++)
+        cc[i][k] = buf[m++];
+    
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_reverse(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = f[i][0];
+    buf[m++] = f[i][1];
+    buf[m++] = f[i][2];
+    for(int k = 0; k < cc_species; k++)
+       buf[m++] = cc_flux[i][k];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_reverse(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    f[j][0] += buf[m++];
+    f[j][1] += buf[m++];
+    f[j][2] += buf[m++];
+    for(int k = 0; k < cc_species; k++)
+        cc_flux[j][k] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_border(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      for(int k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      for(int k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+  
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_border_vel(int n, int *list, double *buf,
+                                   int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = ubuf(tag[j]).d;
+      buf[m++] = ubuf(type[j]).d;
+      buf[m++] = ubuf(mask[j]).d;
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      for(int k = 0; k < cc_species; k++)
+        buf[m++] = cc[j][k];
+
+      buf[m++] = vest[j][0];
+      buf[m++] = vest[j][1];
+      buf[m++] = vest[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        for(int k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = ubuf(tag[j]).d;
+        buf[m++] = ubuf(type[j]).d;
+        buf[m++] = ubuf(mask[j]).d;
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        for(int k = 0; k < cc_species; k++)
+          buf[m++] = cc[j][k];
+
+        buf[m++] = vest[j][0];
+        buf[m++] = vest[j][1];
+        buf[m++] = vest[j][2];
+      }
+    }
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_border(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    for(int k = 0; k < cc_species; k++)
+      cc[i][k] = buf[m++];
+
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecTDPD::unpack_border_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = (tagint) ubuf(buf[m++]).i;
+    type[i] = (int) ubuf(buf[m++]).i;
+    mask[i] = (int) ubuf(buf[m++]).i;
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    for(int k = 0; k < cc_species; k++)
+      cc[i][k] = buf[m++];
+
+    vest[i][0] = buf[m++];
+    vest[i][1] = buf[m++];
+    vest[i][2] = buf[m++];
+  }
+
+  if (atom->nextra_border)
+    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
+      m += modify->fix[atom->extra_border[iextra]]->
+        unpack_border(n,first,&buf[m]);
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   xyz must be 1st 3 values, so comm::exchange() can test on them
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_exchange(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  for(int k = 0; k < cc_species; k++)
+    buf[m++] = cc[i][k];
+
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecTDPD::unpack_exchange(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  for(int k = 0; k < cc_species; k++)
+    cc[nlocal][k] = buf[m++];
+
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->
+        unpack_exchange(nlocal,&buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::size_restart()
+{
+  int i;
+
+  int nlocal = atom->nlocal;
+  int n = (11 + cc_species + 3) * nlocal;  // 11 + cc[i] + vest[3]
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::pack_restart(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = ubuf(tag[i]).d;
+  buf[m++] = ubuf(type[i]).d;
+  buf[m++] = ubuf(mask[i]).d;
+  buf[m++] = ubuf(image[i]).d;
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  for(int k = 0; k < cc_species; k++)
+     buf[m++] = cc[i][k];
+
+  buf[m++] = vest[i][0];
+  buf[m++] = vest[i][1];
+  buf[m++] = vest[i][2];
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecTDPD::unpack_restart(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+  }
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  tag[nlocal] = (tagint) ubuf(buf[m++]).i;
+  type[nlocal] = (int) ubuf(buf[m++]).i;
+  mask[nlocal] = (int) ubuf(buf[m++]).i;
+  image[nlocal] = (imageint) ubuf(buf[m++]).i;
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  for(int k = 0; k < cc_species; k++)
+     cc[nlocal][k] = buf[m++];
+
+  vest[nlocal][0] = buf[m++];
+  vest[nlocal][1] = buf[m++];
+  vest[nlocal][2] = buf[m++];
+
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast (buf[0]) - m;
+    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::create_atom(int itype, double *coord)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+  mask[nlocal] = 1;
+  image[nlocal] = ((imageint) IMGMAX << IMG2BITS) |
+    ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  for(int k = 0; k < cc_species; k++)
+    cc[nlocal][k] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::data_atom(double *coord, imageint imagetmp, char **values)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = ATOTAGINT(values[0]);
+  type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+
+  for(int k = 0; k < cc_species; k++)
+    cc[nlocal][k] = atof( values[5+k] );
+
+  image[nlocal] = imagetmp;
+
+  mask[nlocal] = 1;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  vest[nlocal][0] = 0.0;
+  vest[nlocal][1] = 0.0;
+  vest[nlocal][2] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom info for data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::pack_data(double **buf)
+{
+  int nlocal = atom->nlocal;
+  for (int i = 0; i < nlocal; i++) {
+    buf[i][0] = ubuf(tag[i]).d;
+    buf[i][1] = ubuf(type[i]).d;
+    buf[i][2] = x[i][0];
+    buf[i][3] = x[i][1];
+    buf[i][4] = x[i][2];
+    buf[i][5] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
+    buf[i][6] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
+    buf[i][7] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
+    for(int k = 0; k < cc_species; k++)
+      buf[i][8+k] = cc[i][k];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write atom info to data file including 3 image flags
+------------------------------------------------------------------------- */
+
+void AtomVecTDPD::write_data(FILE *fp, int n, double **buf)
+{
+  for (int i = 0; i < n; i++){
+    fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e %d %d %d",
+            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
+            buf[i][2],buf[i][3],buf[i][4],
+            (int) ubuf(buf[i][5]).i,(int) ubuf(buf[i][6]).i,
+            (int) ubuf(buf[i][7]).i);
+    for(int k = 0; k < cc_species; k++)
+       fprintf(fp,TAGINT_FORMAT " %-1.16e",buf[i][8+k]);
+    fprintf(fp,TAGINT_FORMAT "\n");  
+  }
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecTDPD::memory_usage()
+{
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
+  if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
+  if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
+  if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
+  if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
+  if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
+  if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
+  if (atom->memcheck("cc")) bytes += memory->usage(cc,nmax*comm->nthreads,cc_species);
+  if (atom->memcheck("cc_flux")) bytes += memory->usage(cc_flux,nmax*comm->nthreads,cc_species);
+  if (atom->memcheck("vest")) bytes += memory->usage(vest, nmax);
+
+  return bytes;
+}
diff --git a/src/USER-MESO/atom_vec_tdpd.h b/src/USER-MESO/atom_vec_tdpd.h
new file mode 100644
index 0000000000..86e9ae4bb8
--- /dev/null
+++ b/src/USER-MESO/atom_vec_tdpd.h
@@ -0,0 +1,83 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(tdpd,AtomVecTDPD)
+
+#else
+
+#ifndef LMP_ATOM_VEC_TDPD_H
+#define LMP_ATOM_VEC_TDPD_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecTDPD : public AtomVec {
+ public:
+  AtomVecTDPD(class LAMMPS *);
+  virtual ~AtomVecTDPD() {}
+  void process_args(int, char **);
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  void force_clear(int, size_t);
+  virtual int pack_comm(int, int *, double *, int, int *);
+  virtual int pack_comm_vel(int, int *, double *, int, int *);
+  virtual void unpack_comm(int, int, double *);
+  virtual void unpack_comm_vel(int, int, double *);
+  int pack_reverse(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  virtual int pack_border(int, int *, double *, int, int *);
+  virtual int pack_border_vel(int, int *, double *, int, int *);
+  virtual void unpack_border(int, int, double *);
+  virtual void unpack_border_vel(int, int, double *);
+  virtual int pack_exchange(int, double *);
+  virtual int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void create_atom(int, double *);
+  void data_atom(double *, imageint, char **);
+  void pack_data(double **);
+  void write_data(FILE *, int, double **);
+  bigint memory_usage();
+
+ protected:
+  tagint *tag;
+  int *type,*mask;
+  imageint *image;
+  double **x,**v,**f;
+  double **vest; // store intermediate velocity for using mvv integrator
+  double **cc,**cc_flux;
+  int cc_species;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
+*/
diff --git a/src/USER-MESO/compute_edpd_temp_atom.cpp b/src/USER-MESO/compute_edpd_temp_atom.cpp
new file mode 100644
index 0000000000..15fdab2a69
--- /dev/null
+++ b/src/USER-MESO/compute_edpd_temp_atom.cpp
@@ -0,0 +1,97 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include "compute_edpd_temp_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeEDPDTempAtom::ComputeEDPDTempAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Number of arguments for compute edpd/temp/atom command != 3");
+  if (atom->edpd_flag != 1) error->all(FLERR,"compute edpd/temp/atom command requires atom_style with temperature (e.g. edpd)");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+
+  nmax = 0;
+  temp_vector = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeEDPDTempAtom::~ComputeEDPDTempAtom()
+{
+  memory->sfree(temp_vector);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeEDPDTempAtom::init()
+{
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"temp_vector/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute temp_vector/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeEDPDTempAtom::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow temp_vector array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->sfree(temp_vector);
+    nmax = atom->nmax;
+    temp_vector = (double *) memory->smalloc(nmax*sizeof(double),"temp_vector/atom:temp_vector");
+    vector_atom = temp_vector;
+  }
+
+  double *edpd_temp = atom->edpd_temp;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+              temp_vector[i] = edpd_temp[i];
+      }
+      else {
+              temp_vector[i] = 0.0;
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeEDPDTempAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/USER-MESO/compute_edpd_temp_atom.h b/src/USER-MESO/compute_edpd_temp_atom.h
new file mode 100644
index 0000000000..4c61b664cc
--- /dev/null
+++ b/src/USER-MESO/compute_edpd_temp_atom.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(edpd/temp/atom,ComputeEDPDTempAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_EDPD_TEMP_ATOM_H
+#define LMP_COMPUTE_EDPD_TEMP_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeEDPDTempAtom : public Compute {
+ public:
+  ComputeEDPDTempAtom(class LAMMPS *, int, char **);
+  ~ComputeEDPDTempAtom();
+  void init();
+  void compute_peratom();
+  double memory_usage();
+
+ private:
+  int nmax;
+  double *temp_vector;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/compute_tdpd_cc_atom.cpp b/src/USER-MESO/compute_tdpd_cc_atom.cpp
new file mode 100644
index 0000000000..b33550f5c1
--- /dev/null
+++ b/src/USER-MESO/compute_tdpd_cc_atom.cpp
@@ -0,0 +1,98 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include "compute_tdpd_cc_atom.h"
+#include "atom.h"
+#include "update.h"
+#include "modify.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTDPDCCAtom::ComputeTDPDCCAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Number of arguments for compute tdpd/cc/atom command != 4");
+  if (atom->tdpd_flag != 1) error->all(FLERR,"compute tdpd/cc/atom command requires atom_style with concentration (e.g. tdpd)");
+
+  index = force->inumeric(FLERR,arg[3]);
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+
+  nmax = 0;
+  cc_vector = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeTDPDCCAtom::~ComputeTDPDCCAtom()
+{
+  memory->sfree(cc_vector);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTDPDCCAtom::init()
+{
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"cc_vector/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute cc_vector/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeTDPDCCAtom::compute_peratom()
+{
+  invoked_peratom = update->ntimestep;
+
+  // grow cc_vector array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->sfree(cc_vector);
+    nmax = atom->nmax;
+    cc_vector = (double *) memory->smalloc(nmax*sizeof(double),"cc_vector/atom:cc_vector");
+    vector_atom = cc_vector;
+  }
+
+  double **cc = atom->cc;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+         cc_vector[i] = cc[i][index-1];
+      }
+      else
+         cc_vector[i] = 0.0;
+    }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeTDPDCCAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/USER-MESO/compute_tdpd_cc_atom.h b/src/USER-MESO/compute_tdpd_cc_atom.h
new file mode 100644
index 0000000000..324cb779a4
--- /dev/null
+++ b/src/USER-MESO/compute_tdpd_cc_atom.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(tdpd/cc/atom,ComputeTDPDCCAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_TDPD_CC_ATOM_H
+#define LMP_COMPUTE_TDPD_CC_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTDPDCCAtom : public Compute {
+ public:
+  ComputeTDPDCCAtom(class LAMMPS *, int, char **);
+  ~ComputeTDPDCCAtom();
+  void init();
+  void compute_peratom();
+  double memory_usage();
+
+ private:
+  int nmax;
+  int index;
+  double *cc_vector;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_edpd_source.cpp b/src/USER-MESO/fix_edpd_source.cpp
new file mode 100644
index 0000000000..3ee7e8e291
--- /dev/null
+++ b/src/USER-MESO/fix_edpd_source.cpp
@@ -0,0 +1,120 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_edpd_source.h"
+#include "atom.h"
+#include "comm.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "lattice.h"
+#include "input.h"
+#include "variable.h"
+#include "error.h"
+#include "force.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixEDPDSource::FixEDPDSource(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"edpd/source") != 0 && narg < 4) 
+    error->all(FLERR,"Illegal fix edpd/source command");
+
+  int iarg = 3;
+  
+  if (strcmp(arg[iarg],"sphere") == 0) option = 0;
+  else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
+  else error->all(FLERR,"Illegal fix edpd/source command");
+  iarg++;
+
+  if(option == 0){
+    if (narg != 9 ) error->all(FLERR,"Illegal fix edpd/source command (5 args for sphere)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);
+    radius  = force->numeric(FLERR,arg[iarg++]);
+    value   = force->numeric(FLERR,arg[iarg++]);
+  }
+  else if(option == 1){
+    if (narg != 11 ) error->all(FLERR,"Illegal fix edpd/edpd command (7 args for cuboid)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);    
+    dLx = force->numeric(FLERR,arg[iarg++]);
+    dLy = force->numeric(FLERR,arg[iarg++]);
+    dLz = force->numeric(FLERR,arg[iarg++]); 
+    value = force->numeric(FLERR,arg[iarg++]);
+  }
+  else error->all(FLERR,"Illegal fix edpd/source command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixEDPDSource::~FixEDPDSource()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixEDPDSource::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEDPDSource::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEDPDSource::post_force(int vflag)
+{
+  double **x = atom->x;
+  double *edpd_flux = atom->edpd_flux;
+  double *edpd_cv = atom->edpd_cv;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  double drx, dry, drz, rsq;
+  double radius_sq = radius*radius*radius;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if(option == 0){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        rsq = drx*drx + dry*dry + drz*drz;
+        if(rsq < radius_sq)
+          edpd_flux[i] += value*edpd_cv[i];
+      }
+      else if(option == 1){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz)
+          edpd_flux[i] += value*edpd_cv[i];
+      }
+    }
+  }
+}
diff --git a/src/USER-MESO/fix_edpd_source.h b/src/USER-MESO/fix_edpd_source.h
new file mode 100644
index 0000000000..1ea8610ce9
--- /dev/null
+++ b/src/USER-MESO/fix_edpd_source.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(edpd/source,FixEDPDSource)
+
+#else
+
+#ifndef LMP_FIX_EDPDSOURCE_H
+#define LMP_FIX_EDPDSOURCE_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixEDPDSource : public Fix {
+ public:
+  FixEDPDSource(class LAMMPS *, int, char **);
+  ~FixEDPDSource();
+  int setmask();
+  void init();
+  void post_force(int);
+
+ protected:
+  int option;
+  double center[3], radius, dLx, dLy, dLz;
+  double value;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_mvv_dpd.cpp b/src/USER-MESO/fix_mvv_dpd.cpp
new file mode 100644
index 0000000000..77a67273f6
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_dpd.cpp
@@ -0,0 +1,136 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This is a time integrator for position and velocity (x and v) using the 
+   modified velocity-Verlet (MVV) algorithm. 
+   Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
+
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_mvv_dpd.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixMvvDPD::FixMvvDPD(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"mvv/dpd") != 0 && narg < 3)
+    error->all(FLERR,"Illegal fix mvv/dpd command");
+
+  verlet = 0.5;
+  if(narg > 3) verlet = force->numeric(FLERR,arg[3]);
+
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMvvDPD::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvDPD::init()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixMvvDPD::initial_integrate(int vflag)
+{
+  double dtfm;
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+       
+     vest[i][0] = v[i][0] + dtfm * f[i][0];
+     vest[i][1] = v[i][1] + dtfm * f[i][1];
+     vest[i][2] = v[i][2] + dtfm * f[i][2];
+
+     x[i][0] += dtv * vest[i][0];
+     x[i][1] += dtv * vest[i][1];
+     x[i][2] += dtv * vest[i][2];
+     v[i][0] += 2.0 * verlet * dtfm * f[i][0];
+     v[i][1] += 2.0 * verlet * dtfm * f[i][1];
+     v[i][2] += 2.0 * verlet * dtfm * f[i][2];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvDPD::final_integrate()
+{
+  double dtfm;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+
+     v[i][0] = vest[i][0] + dtfm * f[i][0];
+     v[i][1] = vest[i][1] + dtfm * f[i][1];
+     v[i][2] = vest[i][2] + dtfm * f[i][2];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvDPD::reset_dt()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
diff --git a/src/USER-MESO/fix_mvv_dpd.h b/src/USER-MESO/fix_mvv_dpd.h
new file mode 100644
index 0000000000..86cc79485f
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_dpd.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(mvv/dpd,FixMvvDPD)
+
+#else
+
+#ifndef LMP_FIX_MVV_DPD_H
+#define LMP_FIX_MVV_DPD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixMvvDPD : public Fix {
+ public:
+  FixMvvDPD(class LAMMPS *, int, char **);
+  virtual ~FixMvvDPD() {}
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+
+ protected:
+  double dtv, dtf;
+  double verlet;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_mvv_edpd.cpp b/src/USER-MESO/fix_mvv_edpd.cpp
new file mode 100644
index 0000000000..fe801d6d36
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_edpd.cpp
@@ -0,0 +1,163 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This is a time integrator for position, velocity and temperature (x, 
+   v and edpd_T) using the modified velocity-Verlet (MVV) algorithm. 
+   Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
+
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+
+   Please cite the related publication:
+   Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis. "Energy-
+   conserving dissipative particle dynamics with temperature-dependent 
+   properties". Journal of Computational Physics, 2014, 265: 113-127.
+   
+   Z. Li, Y.-H. Tang , X. Li and G.E. Karniadakis. "Mesoscale modeling of
+   phase transition dynamics of thermoresponsive polymers". Chemical 
+   Communications, 2015, 51: 11038-11040.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_mvv_edpd.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixMvvEDPD::FixMvvEDPD(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"mvv/edpd") != 0 && narg < 3)
+    error->all(FLERR,"Illegal fix mvv/edpd command");
+
+  verlet = 0.5;
+  if(narg > 3) verlet = force->numeric(FLERR,arg[3]);
+
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMvvEDPD::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvEDPD::init()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixMvvEDPD::initial_integrate(int vflag)
+{
+  double dtfm,dtT;
+  // update v and x and cc of atoms in group
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *edpd_temp = atom->edpd_temp;
+  double *edpd_flux = atom->edpd_flux;
+  double *edpd_cv = atom->edpd_cv;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+        
+     dtT = 0.5 * dtv / edpd_cv[i];
+
+     vest[i][0] = v[i][0] + dtfm * f[i][0];
+     vest[i][1] = v[i][1] + dtfm * f[i][1];
+     vest[i][2] = v[i][2] + dtfm * f[i][2];
+     vest[i][3] = edpd_temp[i] + dtT * edpd_flux[i];
+
+     x[i][0] += dtv * vest[i][0];
+     x[i][1] += dtv * vest[i][1];
+     x[i][2] += dtv * vest[i][2];
+     v[i][0] += 2.0 * verlet * dtfm * f[i][0];
+     v[i][1] += 2.0 * verlet * dtfm * f[i][1];
+     v[i][2] += 2.0 * verlet * dtfm * f[i][2];
+     edpd_temp[i] += 2.0 * verlet * dtT * edpd_flux[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvEDPD::final_integrate()
+{
+  double dtfm, dtT;
+
+  // update v and edpd_temp of atoms in group
+
+  double **v = atom->v;
+  double **f = atom->f;
+  double *edpd_temp = atom->edpd_temp;
+  double *edpd_flux = atom->edpd_flux;
+  double *edpd_cv = atom->edpd_cv;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+
+     dtT = 0.5 * dtv / edpd_cv[i];
+
+     v[i][0] = vest[i][0] + dtfm * f[i][0];
+     v[i][1] = vest[i][1] + dtfm * f[i][1];
+     v[i][2] = vest[i][2] + dtfm * f[i][2];
+     edpd_temp[i] = vest[i][3] + dtT * edpd_flux[i];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvEDPD::reset_dt()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
diff --git a/src/USER-MESO/fix_mvv_edpd.h b/src/USER-MESO/fix_mvv_edpd.h
new file mode 100644
index 0000000000..0d9c5f195a
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_edpd.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(mvv/edpd,FixMvvEDPD)
+
+#else
+
+#ifndef LMP_FIX_MVV_EDPD_H
+#define LMP_FIX_MVV_EDPD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixMvvEDPD : public Fix {
+ public:
+  FixMvvEDPD(class LAMMPS *, int, char **);
+  virtual ~FixMvvEDPD() {}
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+
+ protected:
+  double dtv, dtf;
+  double verlet;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_mvv_tdpd.cpp b/src/USER-MESO/fix_mvv_tdpd.cpp
new file mode 100644
index 0000000000..382ce9033a
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_tdpd.cpp
@@ -0,0 +1,156 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This is a time integrator for position, velocity and concentration (x, 
+   v and cc) using the modified velocity-Verlet (MVV) algorithm. 
+   Setting verlet = 0.5 recovers the standard velocity-Verlet algorithm.
+
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+
+   Please cite the related publication:
+   Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis. "Transport 
+   dissipative particle dynamics model for mesoscopic advection-diffusion
+   -reaction problems". The Journal of Chemical Physics, 2015, 143: 014101.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_mvv_tdpd.h"
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixMvvTDPD::FixMvvTDPD(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"tdpd/verlet") != 0 && narg < 3)
+    error->all(FLERR,"Illegal fix mvv/tdpd command");
+
+  verlet = 0.5;
+  if(narg > 3) verlet = force->numeric(FLERR,arg[3]);
+
+  cc_species = atom->cc_species;
+
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMvvTDPD::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvTDPD::init()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixMvvTDPD::initial_integrate(int vflag)
+{
+  double dtfm;
+  // update v and x and cc of atoms in group
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **cc = atom->cc;
+  double **cc_flux = atom->cc_flux;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+        
+     vest[i][0] = v[i][0] + dtfm * f[i][0];
+     vest[i][1] = v[i][1] + dtfm * f[i][1];
+     vest[i][2] = v[i][2] + dtfm * f[i][2];
+
+     x[i][0] += dtv * vest[i][0];
+     x[i][1] += dtv * vest[i][1];
+     x[i][2] += dtv * vest[i][2];
+     v[i][0] += 2.0 * verlet * dtfm * f[i][0];
+     v[i][1] += 2.0 * verlet * dtfm * f[i][1];
+     v[i][2] += 2.0 * verlet * dtfm * f[i][2];
+     for(int k = 0; k < cc_species; k++)
+        cc[i][k] += 0.5 * dtv * cc_flux[i][k];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvTDPD::final_integrate()
+{
+  double dtfm;
+
+  // update v of atoms in group
+
+  double **v = atom->v;
+  double **f = atom->f;
+  double **cc = atom->cc;
+  double **cc_flux = atom->cc_flux;
+  double **vest = atom->vest;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  for (int i = 0; i < nlocal; i++)
+  if (mask[i] & groupbit) {
+     if (rmass) dtfm = dtf / rmass[i];
+     else dtfm = dtf / mass[type[i]];
+
+     v[i][0] = vest[i][0] + dtfm * f[i][0];
+     v[i][1] = vest[i][1] + dtfm * f[i][1];
+     v[i][2] = vest[i][2] + dtfm * f[i][2];
+     for(int k = 0; k < cc_species; k++)
+        cc[i][k] += 0.5 * dtv * cc_flux[i][k];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMvvTDPD::reset_dt()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
diff --git a/src/USER-MESO/fix_mvv_tdpd.h b/src/USER-MESO/fix_mvv_tdpd.h
new file mode 100644
index 0000000000..7adb23af69
--- /dev/null
+++ b/src/USER-MESO/fix_mvv_tdpd.h
@@ -0,0 +1,46 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(mvv/tdpd,FixMvvTDPD)
+
+#else
+
+#ifndef LMP_FIX_MVV_TDPD_H
+#define LMP_FIX_MVV_TDPD_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixMvvTDPD : public Fix {
+ public:
+  FixMvvTDPD(class LAMMPS *, int, char **);
+  virtual ~FixMvvTDPD() {}
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+
+ protected:
+  double dtv, dtf;
+  double verlet;
+  int cc_species;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/fix_tdpd_source.cpp b/src/USER-MESO/fix_tdpd_source.cpp
new file mode 100644
index 0000000000..3dfeba4787
--- /dev/null
+++ b/src/USER-MESO/fix_tdpd_source.cpp
@@ -0,0 +1,120 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "fix_tdpd_source.h"
+#include "atom.h"
+#include "comm.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "lattice.h"
+#include "input.h"
+#include "variable.h"
+#include "error.h"
+#include "force.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixTDPDSource::FixTDPDSource(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"tdpd/source") != 0 && narg < 4) 
+    error->all(FLERR,"Illegal fix tdpd/source command");
+
+  int iarg = 3;
+  cc_index = force->inumeric(FLERR,arg[iarg++]);
+  
+  if (strcmp(arg[iarg],"sphere") == 0) option = 0;
+  else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
+  else error->all(FLERR,"Illegal fix tdpd/source command");
+  iarg++;
+
+  if(option == 0){
+    if (narg != 10 ) error->all(FLERR,"Illegal fix tdpd/source command (5 args for sphere)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);
+    radius  = force->numeric(FLERR,arg[iarg++]);
+    value   = force->numeric(FLERR,arg[iarg++]);
+  }
+  else if(option == 1){
+    if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);    
+    dLx = force->numeric(FLERR,arg[iarg++]);
+    dLy = force->numeric(FLERR,arg[iarg++]);
+    dLz = force->numeric(FLERR,arg[iarg++]); 
+    value = force->numeric(FLERR,arg[iarg++]);
+  }
+  else error->all(FLERR,"Illegal fix tdpd/source command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixTDPDSource::~FixTDPDSource()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTDPDSource::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTDPDSource::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTDPDSource::post_force(int vflag)
+{
+  double **x = atom->x;
+  double **cc_flux = atom->cc_flux;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  double drx, dry, drz, rsq;
+  double radius_sq = radius*radius*radius;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if(option == 0){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        rsq = drx*drx + dry*dry + drz*drz;
+        if(rsq < radius_sq)
+          cc_flux[i][cc_index-1] += value;
+      }
+      else if(option == 1){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz)
+          cc_flux[i][cc_index-1] += value;
+      }
+    }
+  }
+}
diff --git a/src/USER-MESO/fix_tdpd_source.h b/src/USER-MESO/fix_tdpd_source.h
new file mode 100644
index 0000000000..302fe82090
--- /dev/null
+++ b/src/USER-MESO/fix_tdpd_source.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(tdpd/source,FixTDPDSource)
+
+#else
+
+#ifndef LMP_FIX_TDPDSOURCE_H
+#define LMP_FIX_TDPDSOURCE_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixTDPDSource : public Fix {
+ public:
+  FixTDPDSource(class LAMMPS *, int, char **);
+  ~FixTDPDSource();
+  int setmask();
+  void init();
+  void post_force(int);
+
+ protected:
+  int option;
+  int cc_index;
+  double center[3], radius, dLx, dLy, dLz;
+  double value;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/pair_edpd.cpp b/src/USER-MESO/pair_edpd.cpp
new file mode 100644
index 0000000000..c1c100db43
--- /dev/null
+++ b/src/USER-MESO/pair_edpd.cpp
@@ -0,0 +1,551 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_edpd.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "update.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "random_mars.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include 
+#include 
+
+using namespace LAMMPS_NS;
+
+#define MIN(A,B) ((A) < (B) ? (A) : (B))
+#define MAX(A,B) ((A) > (B) ? (A) : (B))
+
+#define EPSILON 1.0e-10
+
+static const char cite_pair_edpd[] =
+  "pair edpd command:\n\n"
+  "@Article{ZLi2014_JCP,\n"
+  " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G.E.},\n"
+  " title = {Energy-conserving dissipative particle dynamics with temperature-dependent properties},\n"
+  " journal = {Journal of Computational Physics},\n"
+  " year =    {2014},\n"
+  " volume =  {265},\n"
+  " pages =   {113--127}\n"
+  "}\n\n"
+  "@Article{ZLi2015_CC,\n"
+  " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G.E.},\n"
+  " title = {Mesoscale modeling of phase transition dynamics of thermoresponsive polymers},\n"
+  " journal = {Chemical Communications},\n"
+  " year =    {2015},\n"
+  " volume =  {51},\n"
+  " pages =   {11038--11040}\n"
+  "}\n\n";
+;
+
+/* ---------------------------------------------------------------------- */
+
+PairEDPD::PairEDPD(LAMMPS *lmp) : Pair(lmp)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_pair_edpd); 
+  writedata = 1;
+  random = NULL;
+  randomT = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairEDPD::~PairEDPD()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(cutT);
+
+    memory->destroy(a0);
+    memory->destroy(gamma);
+    memory->destroy(power);
+    memory->destroy(kappa);
+    memory->destroy(powerT);
+  }
+  if (power_flag) memory->destroy(sc);
+  if (kappa_flag) memory->destroy(kc);
+
+  if (random) delete random;
+  if (randomT) delete randomT;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairEDPD::compute(int eflag, int vflag)
+{
+  double evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *T = atom->edpd_temp;
+  double *Q = atom->edpd_flux;
+  double *cv = atom->edpd_cv;
+  int *type = atom->type;
+  double *mass = atom->mass;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double dtinvsqrt = 1.0/sqrt(update->dt);
+  double kboltz = 1.0;
+  
+  int inum = list->inum;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (int ii = 0; ii < inum; ii++) {
+    int i = ilist[ii];
+    double xtmp = x[i][0];
+    double ytmp = x[i][1];
+    double ztmp = x[i][2];
+    double vxtmp = v[i][0];
+    double vytmp = v[i][1];
+    double vztmp = v[i][2];
+    int itype = type[i];
+    int *jlist = firstneigh[i];
+    int jnum = numneigh[i];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = jlist[jj];
+      double factor_dpd = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      double delx = xtmp - x[j][0];
+      double dely = ytmp - x[j][1];
+      double delz = ztmp - x[j][2];
+      double rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        double r = sqrt(rsq);
+        if (r < EPSILON) continue;
+        double rinv = 1.0/r;
+        double delvx = vxtmp - v[j][0];
+        double delvy = vytmp - v[j][1];
+        double delvz = vztmp - v[j][2];
+        double dot = delx*delvx + dely*delvy + delz*delvz;
+        double vijeij = dot*rinv;
+        double randnum = random->gaussian();
+
+        double T_ij=0.5*(T[i]+T[j]);
+        double T_pow[4];
+        T_pow[0] = T_ij - 1.0;
+        T_pow[1] = T_pow[0]*T_pow[0];
+        T_pow[2] = T_pow[0]*T_pow[1];
+        T_pow[3] = T_pow[0]*T_pow[2];
+
+        double power_d = power[itype][jtype];
+        if(power_flag){
+          double factor = 1.0; 
+          for(int k = 0; k < 4; k++)
+            factor += sc[itype][jtype][k]*T_pow[k];
+          power_d *= factor;
+        }
+        
+        power_d = MAX(0.01,power_d);
+        double wc = 1.0 - r/cut[itype][jtype];
+        wc = MAX(0.0,MIN(1.0,wc));
+        double wr = pow(wc, 0.5*power_d);
+
+        double GammaIJ = gamma[itype][jtype];
+        double SigmaIJ = 4.0*GammaIJ*kboltz*T[i]*T[j]/(T[i]+T[j]);
+        SigmaIJ = sqrt(SigmaIJ);
+
+        double fpair =  a0[itype][jtype]*T_ij*wc;
+        fpair -= GammaIJ *wr*wr *dot*rinv;
+        fpair += SigmaIJ * wr *randnum * dtinvsqrt;
+        fpair *= factor_dpd*rinv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        // heat transfer
+        double dQc,dQd,dQr;
+        if( r < cutT[itype][jtype]) {
+          double wrT = 1.0 - r/cutT[itype][jtype];
+          wrT = MAX(0.0,MIN(1.0,wrT));
+          wrT = pow(wrT, 0.5*powerT[itype][jtype]);
+          double randnumT = randomT->gaussian();
+          randnumT = MAX(-5.0,MIN(randnum,5.0));
+          
+          double kappaT = kappa[itype][jtype];
+          if(kappa_flag) { 
+            double factor = 1.0;
+            for(int k = 0; k < 4; k++)
+              factor += kc[itype][jtype][k]*T_pow[k];
+            kappaT *= factor;
+          }
+
+          double kij = cv[i]*cv[j]*kappaT * T_ij*T_ij;
+          double alphaij = sqrt(2.0*kboltz*kij);
+ 
+          dQc  = kij * wrT*wrT * ( T[j] - T[i] )/(T[i]*T[j]);
+          dQd  = wr*wr*( GammaIJ * vijeij*vijeij - SigmaIJ*SigmaIJ/mass[itype] ) - SigmaIJ * wr *vijeij *randnum;
+          dQd /= (cv[i]+cv[j]);
+          dQr  = alphaij * wrT * dtinvsqrt * randnumT;
+          Q[i] += (dQc + dQd + dQr );
+        }
+        //-----------------------------------------------------------
+        
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+          Q[j]    -= ( dQc - dQd + dQr );
+        }
+
+        if (eflag) {
+          evdwl = 0.5*a0[itype][jtype]*T_ij*cut[itype][jtype] * wc*wc;
+          evdwl *= factor_dpd;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairEDPD::allocate()
+{
+  int i,j;
+  allocated = 1;
+  int n = atom->ntypes;
+  
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (i = 1; i <= n; i++)
+  for (j = i; j <= n; j++)
+    setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cutT,n+1,n+1,"pair:cutT");
+  memory->create(a0,n+1,n+1,"pair:a0");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(power,n+1,n+1,"pair:power");
+  memory->create(kappa,n+1,n+1,"pair:kappa");
+  memory->create(powerT,n+1,n+1,"pair:powerT");
+
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairEDPD::settings(int narg, char **arg)
+{
+  if (narg != 2) error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+  seed = force->inumeric(FLERR,arg[1]);
+
+  // initialize Marsaglia RNG with processor-unique seed
+
+  if (seed <= 0 ) {
+    struct timespec time;
+    clock_gettime( CLOCK_REALTIME, &time );
+    seed = time.tv_nsec;  // if seed is non-positive, get the current time as the seed
+  }
+  delete random;
+  random = new RanMars(lmp,(seed + comm->me) % 900000000);
+  randomT = new RanMars(lmp,(2*seed + comm->me) % 900000000);  
+  
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+    for (j = i+1; j <= atom->ntypes; j++)
+    if (setflag[i][j])
+      cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairEDPD::coeff(int narg, char **arg)
+{
+  if (narg < 9)
+    error->all(FLERR,"Incorrect args for pair edpd coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double a0_one = force->numeric(FLERR,arg[2]);
+  double gamma_one = force->numeric(FLERR,arg[3]);
+  double power_one = force->numeric(FLERR,arg[4]);
+  double cut_one   = force->numeric(FLERR,arg[5]);
+  double kappa_one = force->numeric(FLERR,arg[6]);
+  double powerT_one= force->numeric(FLERR,arg[7]);
+  double cutT_one  = force->numeric(FLERR,arg[8]);
+
+  int iarg = 9;
+  power_flag = kappa_flag = 0;
+  double sc_one[4], kc_one[4];
+  int n = atom->ntypes;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"power") == 0) {
+      if (iarg+5 > narg) error->all(FLERR,"Illegal pair edpd coefficients");
+      for (int i = 0; i < 4; i++)
+        sc_one[i] = force->numeric(FLERR,arg[iarg+i+1]);
+      iarg += 5;
+      power_flag = 1;
+      memory->create(sc,n+1,n+1,4,"pair:sc");
+    } else if (strcmp(arg[iarg],"kappa") == 0) {
+      if (iarg+5 > narg) error->all(FLERR,"Illegal pair edpd coefficients");
+      for (int i = 0; i < 4; i++)
+        kc_one[i] = force->numeric(FLERR,arg[iarg+i+1]);
+      iarg += 5;
+      kappa_flag = 1;
+      memory->create(kc,n+1,n+1,4,"pair:kc");
+    } else error->all(FLERR,"Illegal pair edpd coefficients");
+  }
+    
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++)
+  for (int j = MAX(jlo,i); j <= jhi; j++) {
+    a0[i][j] = a0_one;
+    gamma[i][j] = gamma_one;
+    power[i][j] = power_one;
+    cut[i][j]   = cut_one;
+    kappa[i][j] = kappa_one;
+    powerT[i][j]= powerT_one;
+    cutT[i][j]  = cutT_one;
+   
+    if(power_flag) 
+    for (int k = 0; k < 4; k++)
+      sc[i][j][k] = sc_one[k];
+
+    if(kappa_flag)
+    for (int k = 0; k < 4; k++)
+      kc[i][j][k] = kc_one[k];
+ 
+    setflag[i][j] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairEDPD::init_style()
+{
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Pair edpd requires ghost atoms store velocity");
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers
+
+  if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
+      "Pair tdpd needs newton pair on for momentum conservation");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairEDPD::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  cut[j][i]   = cut[i][j];
+  cutT[j][i]  = cutT[i][j];
+  a0[j][i]    = a0[i][j];
+  gamma[j][i] = gamma[i][j];
+  power[j][i] = power[i][j];
+  kappa[j][i] = kappa[i][j];
+  powerT[j][i]= powerT[i][j];
+ 
+  if(power_flag)
+  for (int k = 0; k < 4; k++)
+    sc[j][i][k] = sc[i][j][k];
+
+  if(kappa_flag)
+  for (int k = 0; k < 4; k++)
+    kc[j][i][k] = kc[i][j][k];
+ 
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairEDPD::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  for (int i = 1; i <= atom->ntypes; i++)
+  for (int j = i; j <= atom->ntypes; j++) {
+    fwrite(&setflag[i][j],sizeof(int),1,fp);
+    if (setflag[i][j]) {
+      fwrite(&a0[i][j],sizeof(double),1,fp);
+      fwrite(&gamma[i][j],sizeof(double),1,fp);
+      fwrite(&power[i][j],sizeof(double),1,fp);
+      fwrite(&cut[i][j],sizeof(double),1,fp);
+      fwrite(&kappa[i][j],sizeof(double),1,fp);
+      fwrite(&powerT[i][j],sizeof(double),1,fp);
+      fwrite(&cutT[i][j],sizeof(double),1,fp);
+      if(power_flag)
+      for (int k = 0; k < 4; k++)
+        fwrite(&sc[i][j][k],sizeof(double),1,fp);
+      
+      if(kappa_flag)
+      for (int k = 0; k < 4; k++)
+        fwrite(&kc[i][j][k],sizeof(double),1,fp);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairEDPD::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int me = comm->me;
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&a0[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&power[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+          fread(&kappa[i][j],sizeof(double),1,fp);
+          fread(&powerT[i][j],sizeof(double),1,fp);
+          fread(&cutT[i][j],sizeof(double),1,fp);
+          if(power_flag)
+          for (int k = 0; k < 4; k++)
+            fread(&sc[i][j][k],sizeof(double),1,fp);
+         
+          if(kappa_flag)
+          for (int k = 0; k < 4; k++)
+            fread(&kc[i][j][k],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&power[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&kappa[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&powerT[i][j],1,MPI_DOUBLE,0,world); 
+        MPI_Bcast(&cutT[i][j],1,MPI_DOUBLE,0,world);
+        if(power_flag)
+        for (int k = 0; k < 4; k++)
+          MPI_Bcast(&sc[i][j][k],1,MPI_DOUBLE,0,world);
+  
+        if(kappa_flag)
+        for (int k = 0; k < 4; k++)
+          MPI_Bcast(&kc[i][j][k],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairEDPD::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&seed,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairEDPD::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&seed,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&seed,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+
+  // initialize Marsaglia RNG with processor-unique seed
+  // same seed that pair_style command initially specified
+
+  if (random) delete random;
+  random = new RanMars(lmp,seed + comm->me);
+  if (randomT) delete randomT;
+  randomT = new RanMars(lmp,seed + comm->me);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairEDPD::single(int i, int j, int itype, int jtype, double rsq,
+                       double factor_coul, double factor_dpd, double &fforce)
+{
+  double r,rinv,wc,phi;
+  double *T = atom->edpd_temp;
+
+  r = sqrt(rsq);
+  if (r < EPSILON) {
+    fforce = 0.0;
+    return 0.0;
+  }
+  double T_ij = 0.5*(T[i]+T[j]);
+  rinv = 1.0/r;
+  wc = 1.0 - r/cut[itype][jtype];
+  fforce = a0[itype][jtype]*T_ij*wc*factor_dpd*rinv;
+
+  phi = 0.5*a0[itype][jtype]*T_ij*cut[itype][jtype]*wc*wc;
+  return factor_dpd*phi;
+}
diff --git a/src/USER-MESO/pair_edpd.h b/src/USER-MESO/pair_edpd.h
new file mode 100644
index 0000000000..9ab0ad9670
--- /dev/null
+++ b/src/USER-MESO/pair_edpd.h
@@ -0,0 +1,85 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(edpd,PairEDPD)
+
+#else
+
+#ifndef LMP_PAIR_EDPD_H
+#define LMP_PAIR_EDPD_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairEDPD : public Pair {
+ public:
+  PairEDPD(class LAMMPS *);
+  virtual ~PairEDPD();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  virtual void write_restart(FILE *);
+  virtual void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+  double cut_global;
+  int seed;
+  double **cut,**cutT; 
+  double **a0,**gamma;
+  double **power;
+  double **slope;
+  double **kappa;
+  double **powerT;
+  int power_flag, kappa_flag;
+  double ***sc,***kc;
+  class RanMars *random;
+  class RanMars *randomT;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+W: Pair tdpd needs newton pair on for momentum conservation
+
+Self-explanatory.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/USER-MESO/pair_mdpd.cpp b/src/USER-MESO/pair_mdpd.cpp
new file mode 100644
index 0000000000..bf78ea5af7
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd.cpp
@@ -0,0 +1,425 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_mdpd.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "update.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "random_mars.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include 
+
+using namespace LAMMPS_NS;
+
+#define EPSILON 1.0e-10
+
+static const char cite_pair_mdpd[] =
+  "pair mdpd command:\n\n"
+  "@Article{ZLi2013_POF,\n"
+  " author = {Li, Z. and Hu, G.H. and Wang, Z.L. and Ma Y.B. and Zhou, Z.W.},\n"
+  " title = {Three dimensional flow structures in a moving droplet on substrate: a dissipative particle dynamics study},\n"
+  " journal = {Physics of Fluids},\n"
+  " year = {2013},\n"
+  " volume = {25},\n"
+  " pages = {072103}\n"
+  "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPD::PairMDPD(LAMMPS *lmp) : Pair(lmp)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_pair_mdpd);
+  
+  writedata = 1;
+  random = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPD::~PairMDPD()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(cut_r);
+    memory->destroy(A_att);
+    memory->destroy(B_rep);
+    memory->destroy(gamma);
+    memory->destroy(sigma);
+  }
+  if (random) delete random;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMDPD::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
+  double rsq,r,rinv,dot,wc,wc_r, wr,randnum,factor_dpd;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  double rhoi, rhoj;
+
+  evdwl = 0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *rho= atom->rho;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double dtinvsqrt = 1.0/sqrt(update->dt);
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    vxtmp = v[i][0];
+    vytmp = v[i][1];
+    vztmp = v[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    rhoi = rho[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_dpd = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r = sqrt(rsq);
+        if (r < EPSILON) continue;     // r can be 0.0 in MDPD systems
+        rinv = 1.0/r;
+        delvx = vxtmp - v[j][0];
+        delvy = vytmp - v[j][1];
+        delvz = vztmp - v[j][2];
+        dot = delx*delvx + dely*delvy + delz*delvz;
+ 
+        wc = 1.0 - r/cut[itype][jtype];
+        wc_r = 1.0 - r/cut_r[itype][jtype];
+        wc_r = MAX(wc_r,0.0);
+        wr = wc;
+
+        rhoj = rho[j];
+        randnum = random->gaussian();
+
+        // conservative force = A_att * wc + B_rep*(rhoi+rhoj)*wc_r
+        // drag force = -gamma * wr^2 * (delx dot delv) / r
+        // random force = sigma * wr * rnd * dtinvsqrt;
+
+        fpair = A_att[itype][jtype]*wc + B_rep[itype][jtype]*(rhoi+rhoj)*wc_r;
+        fpair -= gamma[itype][jtype]*wr*wr*dot*rinv;
+        fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
+        fpair *= factor_dpd*rinv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          // unshifted eng of conservative term:
+          // eng shifted to 0.0 at cutoff
+          evdwl = 0.5*A_att[itype][jtype]*cut[itype][jtype] * wr*wr + 0.5*B_rep[itype][jtype]*cut_r[itype][jtype]*(rhoi+rhoj)*wc_r*wc_r;
+          evdwl *= factor_dpd;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairMDPD::allocate()
+{
+  int i,j;
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cut_r,n+1,n+1,"pair:cut_r");
+  memory->create(A_att,n+1,n+1,"pair:A_att");
+  memory->create(B_rep,n+1,n+1,"pair:B_rep");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairMDPD::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  temperature = force->numeric(FLERR,arg[0]);
+  cut_global = force->numeric(FLERR,arg[1]);
+  seed = force->inumeric(FLERR,arg[2]);
+
+  // initialize Marsaglia RNG with processor-unique seed
+
+  if (seed <= 0 ) {
+    struct timespec time;
+    clock_gettime( CLOCK_REALTIME, &time );
+    seed = time.tv_nsec;  // if seed is non-positive, get the current time as the seed
+  }
+  delete random;
+  random = new RanMars(lmp,(seed + comm->me) % 900000000);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMDPD::coeff(int narg, char **arg)
+{
+  if(narg != 7 ) error->all(FLERR,"Incorrect args for pair coefficients\n itype jtype A B gamma cutA cutB");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double A_one = force->numeric(FLERR,arg[2]);
+  double B_one = force->numeric(FLERR,arg[3]);
+  double gamma_one = force->numeric(FLERR,arg[4]);
+  double cut_one = force->numeric(FLERR,arg[5]);
+  double cut_two = force->numeric(FLERR,arg[6]);
+
+  if(cut_one < cut_two) error->all(FLERR,"Incorrect args for pair coefficients\n cutA should be larger than cutB.");
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      A_att[i][j] = A_one;
+      B_rep[i][j] = B_one;
+      gamma[i][j] = gamma_one;
+      cut[i][j] = cut_one;
+      cut_r[i][j] = cut_two;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMDPD::init_style()
+{
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Pair mdpd requires ghost atoms store velocity");
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers
+
+  if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
+      "Pair mdpd needs newton pair on for momentum conservation");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairMDPD::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]);
+
+  cut[j][i] = cut[i][j];
+  cut_r[j][i] = cut_r[i][j];
+  A_att[j][i] = A_att[i][j];
+  B_rep[j][i] = B_rep[i][j];
+  gamma[j][i] = gamma[i][j];
+  sigma[j][i] = sigma[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&A_att[i][j],sizeof(double),1,fp);
+        fwrite(&B_rep[i][j],sizeof(double),1,fp);
+        fwrite(&gamma[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+        fwrite(&cut_r[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMDPD::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&A_att[i][j],sizeof(double),1,fp);
+          fread(&B_rep[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+          fread(&cut_r[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&A_att[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&B_rep[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_r[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_restart_settings(FILE *fp)
+{
+  fwrite(&temperature,sizeof(double),1,fp);
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&seed,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMDPD::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&temperature,sizeof(double),1,fp);
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&seed,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&seed,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+
+  // initialize Marsaglia RNG with processor-unique seed
+  // same seed that pair_style command initially specified
+
+  if (random) delete random;
+  random = new RanMars(lmp,seed + comm->me);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,A_att[i][i],B_rep[i][i],gamma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairMDPD::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g %g\n",i,j,A_att[i][j],B_rep[i][j],gamma[i][j],cut[i][j],cut_r[i][j]);
+}
+
diff --git a/src/USER-MESO/pair_mdpd.h b/src/USER-MESO/pair_mdpd.h
new file mode 100644
index 0000000000..ea0389c7fe
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd.h
@@ -0,0 +1,84 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(mdpd,PairMDPD)
+
+#else
+
+#ifndef LMP_PAIR_MDPD_H
+#define LMP_PAIR_MDPD_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairMDPD : public Pair {
+ public:
+  PairMDPD(class LAMMPS *);
+  virtual ~PairMDPD();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  virtual void write_restart(FILE *);
+  virtual void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  virtual void write_data(FILE *);
+  virtual void write_data_all(FILE *);
+
+ protected:
+  double cut_global,temperature;
+  int seed;
+  double **cut, **cut_r;
+  double **A_att,**B_rep;
+  double **gamma,**sigma;
+  class RanMars *random;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: Pair dpd requires ghost atoms store velocity
+
+Use the comm_modify vel yes command to enable this.
+
+W: Pair dpd needs newton pair on for momentum conservation
+
+Self-explanatory.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/USER-MESO/pair_mdpd_rhosum.cpp b/src/USER-MESO/pair_mdpd_rhosum.cpp
new file mode 100644
index 0000000000..9c4d6f804f
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd_rhosum.cpp
@@ -0,0 +1,267 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation.  Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software.  This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+ ------------------------------------------------------------------------- */
+
+/*-----------------------------------------------------------------------
+   This is a Child Class PairMDPD for taking care of density summation 
+   before the force calculation.
+   The code uses 3D Lucy kernel, it can be modified for other kernels.
+      
+   Contributing author: Zhen Li (Brown University)
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include "pair_mdpd_rhosum.h"
+#include "atom.h"
+#include "force.h"
+#include "comm.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "memory.h"
+#include "error.h"
+#include "neighbor.h"
+#include "update.h"
+#include "domain.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPDRhoSum::PairMDPDRhoSum(LAMMPS *lmp) : Pair(lmp)
+{
+  restartinfo = 0;
+
+  // set comm size needed by this Pair
+
+  comm_forward = 1;
+  first = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairMDPDRhoSum::~PairMDPDRhoSum() {
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+  }
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::init_style() {
+  // need a full neighbor list
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::compute(int eflag, int vflag) {
+  int i, j, ii, jj, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz;
+  double r, rsq, h, ih, ihsq;
+  int *jlist;
+  double wf;
+  // neighbor list variables
+  int inum, *ilist, *numneigh, **firstneigh;
+
+  if (eflag || vflag)
+    ev_setup(eflag, vflag);
+  else
+    evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double *rho = atom->rho;
+  int *type = atom->type;
+  double *mass = atom->mass;
+
+  // check consistency of pair coefficients
+  if (first) {
+    for (i = 1; i <= atom->ntypes; i++)
+    for (j = 1; i <= atom->ntypes; i++)
+    if (cutsq[i][j] > 0.0)
+    if (!setflag[i][i] || !setflag[j][j])
+    if (comm->me == 0)
+      printf("mDPD particle types %d and %d interact, but not all of their single particle properties are set.\n", i, j);
+
+    first = 0;
+  }
+
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // recompute density
+  // we use a full neighborlist here
+
+  // initialize density with zero self-contribution,
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = type[i];
+
+    h = cut[itype][itype];
+    // Lucy kernel, 3d
+    wf = 2.0889086280811262819e0 / (h * h * h);
+    rho[i] = 0;
+  }
+  
+  // add density at each atom via kernel function overlap
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      jtype = type[j];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq < cutsq[itype][jtype]) {
+        h = cut[itype][jtype];
+        ih = 1.0 / h;
+        ihsq = ih * ih;
+
+        // Lucy kernel, 3d
+        r = sqrt(rsq);
+        wf = (h - r) * ihsq;
+        wf =  2.0889086280811262819e0 * (h + 3. * r) * wf * wf * wf * ih;
+        rho[i] += mass[jtype]*wf;
+      }
+    }
+  }
+
+  // communicate densities
+  comm->forward_comm_pair(this);
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::allocate() {
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag, n + 1, n + 1, "pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
+
+  memory->create(cut, n + 1, n + 1, "pair:cut");
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::settings(int narg, char **arg) {
+  if (narg != 0)
+    error->all(FLERR,"Illegal number of setting arguments for pair_style mdpd/rhosum");
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+ ------------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::coeff(int narg, char **arg) {
+  if (narg != 3)
+    error->all(FLERR,"Incorrect number of args for mdpd/rhosum coefficients");
+  if (!allocated)
+    allocate();
+
+  int ilo, ihi, jlo, jhi;
+  force->bounds(FLERR,arg[0], atom->ntypes, ilo, ihi);
+  force->bounds(FLERR,arg[1], atom->ntypes, jlo, jhi);
+
+  double cut_one = force->numeric(FLERR,arg[2]);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+ ------------------------------------------------------------------------- */
+
+double PairMDPDRhoSum::init_one(int i, int j) {
+  if (setflag[i][j] == 0) {
+    error->all(FLERR,"All pair mdpd/rhosum coeffs are not set");
+  }
+
+  cut[j][i] = cut[i][j];
+
+  return cut[i][j];
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMDPDRhoSum::single(int i, int j, int itype, int jtype, double rsq,
+    double factor_coul, double factor_lj, double &fforce) {
+  fforce = 0.0;
+
+  return 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairMDPDRhoSum::pack_forward_comm(int n, int *list, double *buf,
+                                     int pbc_flag, int *pbc) {
+  int i, j, m;
+  double *rho = atom->rho;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = rho[j];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMDPDRhoSum::unpack_forward_comm(int n, int first, double *buf) {
+  int i, m, last;
+  double *rho = atom->rho;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++)
+    rho[i] = buf[m++];
+}
diff --git a/src/USER-MESO/pair_mdpd_rhosum.h b/src/USER-MESO/pair_mdpd_rhosum.h
new file mode 100644
index 0000000000..a972ec7ccf
--- /dev/null
+++ b/src/USER-MESO/pair_mdpd_rhosum.h
@@ -0,0 +1,50 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(mdpd/rhosum,PairMDPDRhoSum)
+
+#else
+
+#ifndef LMP_PAIR_MDPD_RHOSUM_H
+#define LMP_PAIR_MDPD_RHOSUM_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairMDPDRhoSum : public Pair {
+ public:
+  PairMDPDRhoSum(class LAMMPS *);
+  virtual ~PairMDPDRhoSum();
+  void init_style();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  virtual double init_one(int, int);
+  virtual double single(int, int, int, int, double, double, double, double &);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+
+ protected:
+  double **cut;
+  int first;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp
new file mode 100644
index 0000000000..22c856ee3f
--- /dev/null
+++ b/src/USER-MESO/pair_tdpd.cpp
@@ -0,0 +1,477 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Zhen Li (Brown University)
+   Email: zhen_li@brown.edu
+------------------------------------------------------------------------- */
+
+#include 
+#include 
+#include 
+#include "pair_tdpd.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "update.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "random_mars.h"
+#include "citeme.h"
+#include "memory.h"
+#include "error.h"
+#include 
+
+using namespace LAMMPS_NS;
+
+#define MIN(A,B) ((A) < (B) ? (A) : (B))
+#define MAX(A,B) ((A) > (B) ? (A) : (B))
+
+#define EPSILON 1.0e-10
+
+static const char cite_pair_tdpd[] =
+  "pair tdpd command:\n\n"
+  "@Article{ZLi2015_JCP,\n"
+  " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G.E.},\n"
+  " title = {Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems},\n"
+  " journal = {The Journal of Chemical Physics},\n"
+  " year = {2015},\n"
+  " volume = {143},\n"
+  " pages = {014101}\n"
+  "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+PairTDPD::PairTDPD(LAMMPS *lmp) : Pair(lmp)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_pair_tdpd);
+  cc_species = atom->cc_species;
+
+  writedata = 1;
+  random = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairTDPD::~PairTDPD()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(cutcc);
+
+    memory->destroy(a0);
+    memory->destroy(gamma);
+    memory->destroy(sigma);
+
+    memory->destroy(power);
+    memory->destroy(kappa);
+    memory->destroy(epsilon);
+    memory->destroy(powercc);
+  }
+
+  if (random) delete random;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairTDPD::compute(int eflag, int vflag)
+{
+  double evdwl = 0.0;
+  double fpair;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double **cc = atom->cc;
+  double **cc_flux = atom->cc_flux;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+  double dtinvsqrt = 1.0/sqrt(update->dt);
+
+  int inum = list->inum;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+  for (int ii = 0; ii < inum; ii++) {
+    int i = ilist[ii];
+    double xtmp = x[i][0];
+    double ytmp = x[i][1];
+    double ztmp = x[i][2];
+    double vxtmp = v[i][0];
+    double vytmp = v[i][1];
+    double vztmp = v[i][2];
+    int itype = type[i];
+    int *jlist = firstneigh[i];
+    int jnum = numneigh[i];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      int j = jlist[jj];
+      double factor_dpd = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      double delx = xtmp - x[j][0];
+      double dely = ytmp - x[j][1];
+      double delz = ztmp - x[j][2];
+      double rsq = delx*delx + dely*dely + delz*delz;
+      int jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        double r = sqrt(rsq);
+        if (r < EPSILON) continue;     // r can be 0.0 in DPD systems
+        double rinv = 1.0/r;
+        double delvx = vxtmp - v[j][0];
+        double delvy = vytmp - v[j][1];
+        double delvz = vztmp - v[j][2];
+        double dot = delx*delvx + dely*delvy + delz*delvz;
+        double wc = 1.0 - r/cut[itype][jtype];
+        wc = MAX(0,MIN(1.0,wc));
+        double wr = pow(wc, 0.5*power[itype][jtype]);
+        double randnum = random->gaussian();
+
+        // conservative force = a0 * wc
+        // drag force = -gamma * wr^2 * (delx dot delv) / r
+        // random force = sigma * wr^(power/2) * rnd * dtinvsqrt;
+
+        double fpair = a0[itype][jtype]*wc;
+        fpair -= gamma[itype][jtype]*wr*wr*dot*rinv;
+        fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt;
+        fpair *= factor_dpd*rinv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        // chemical concentration transport
+        if( r < cutcc[itype][jtype]) {
+          for(int k=0; kgaussian();
+            randnum = MAX(-5.0,MIN(randnum,5.0));
+            double dQc = -kappa[itype][jtype][k] * wcr*wcr *(cc[i][k]-cc[j][k]);
+            double dQr = epsilon[itype][jtype][k] *wcr* (cc[i][k]+cc[j][k]) *randnum*dtinvsqrt;
+            cc_flux[i][k] += (dQc + dQr);
+            if (newton_pair || j < nlocal)
+              cc_flux[j][k] -= ( dQc + dQr );
+          }
+        }
+        //-----------------------------------------------------------
+        
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wc*wc;
+          evdwl *= factor_dpd;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairTDPD::allocate()
+{
+  int i,j;
+  allocated = 1;
+  int n = atom->ntypes;
+  
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (i = 1; i <= n; i++)
+  for (j = i; j <= n; j++)
+    setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cutcc,n+1,n+1,"pair:cutcc");
+  memory->create(a0,n+1,n+1,"pair:a0");
+  memory->create(gamma,n+1,n+1,"pair:gamma");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(power,n+1,n+1,"pair:power");
+  memory->create(kappa,n+1,n+1,cc_species,"pair:kappa");
+  memory->create(epsilon,n+1,n+1,cc_species,"pair:epsilon");  
+  memory->create(powercc,n+1,n+1,cc_species,"pair:powercc");
+
+  for (i = 0; i <= atom->ntypes; i++)
+  for (j = 0; j <= atom->ntypes; j++)
+    sigma[i][j] = gamma[i][j] = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairTDPD::settings(int narg, char **arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal pair_style command");
+
+  temperature = force->numeric(FLERR,arg[0]);
+  cut_global = force->numeric(FLERR,arg[1]);
+  seed = force->inumeric(FLERR,arg[2]);
+
+  // initialize Marsaglia RNG with processor-unique seed
+
+  if (seed <= 0 ) {
+    struct timespec time;
+    clock_gettime( CLOCK_REALTIME, &time );
+    seed = time.tv_nsec;  // if seed is non-positive, get the current time as the seed
+  }
+  delete random;
+  random = new RanMars(lmp,(seed + comm->me) % 900000000);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+    for (j = i+1; j <= atom->ntypes; j++)
+    if (setflag[i][j])
+      cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairTDPD::coeff(int narg, char **arg)
+{
+  if (narg != 7 + 3*cc_species)
+    error->all(FLERR,"Incorrect args for pair tdpd coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  double a0_one = force->numeric(FLERR,arg[2]);
+  double gamma_one = force->numeric(FLERR,arg[3]);
+  double power_one = force->numeric(FLERR,arg[4]);
+  double cut_one   = force->numeric(FLERR,arg[5]);
+  double cutcc_one = force->numeric(FLERR,arg[6]);
+  double kappa_one[cc_species],epsilon_one[cc_species],powercc_one[cc_species];
+  for(int k=0; knumeric(FLERR,arg[7+3*k]);
+    epsilon_one[k] = force->numeric(FLERR,arg[8+3*k]);
+    powercc_one[k] = force->numeric(FLERR,arg[9+3*k]);
+  }
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++)
+  for (int j = MAX(jlo,i); j <= jhi; j++) {
+    a0[i][j] = a0_one;
+    gamma[i][j] = gamma_one;
+    power[i][j] = power_one;
+    cut[i][j]   = cut_one;
+    cutcc[i][j] = cutcc_one;
+    for(int k=0; kall(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairTDPD::init_style()
+{
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR,"Pair tdpd requires ghost atoms store velocity");
+
+  // if newton off, forces between atoms ij will be double computed
+  // using different random numbers
+
+  if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR,
+      "Pair tdpd needs newton pair on for momentum conservation");
+
+  neighbor->request(this,instance_me);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairTDPD::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]);
+
+  cut[j][i]   = cut[i][j];
+  cutcc[j][i] = cutcc[i][j];
+  a0[j][i]    = a0[i][j];
+  gamma[j][i] = gamma[i][j];
+  sigma[j][i] = sigma[i][j];
+  power[j][i] = power[i][j];
+  for(int k=0; kntypes; i++)
+  for (int j = i; j <= atom->ntypes; j++) {
+    fwrite(&setflag[i][j],sizeof(int),1,fp);
+    if (setflag[i][j]) {
+      fwrite(&a0[i][j],sizeof(double),1,fp);
+      fwrite(&gamma[i][j],sizeof(double),1,fp);
+      fwrite(&power[i][j],sizeof(double),1,fp);
+      fwrite(&cut[i][j],sizeof(double),1,fp);
+      fwrite(&cutcc[i][j],sizeof(double),1,fp);
+      for(int k=0; kme;
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&a0[i][j],sizeof(double),1,fp);
+          fread(&gamma[i][j],sizeof(double),1,fp);
+          fread(&power[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+          fread(&cutcc[i][j],sizeof(double),1,fp);
+          for(int k=0; kme == 0) {
+    fread(&temperature,sizeof(double),1,fp);
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&seed,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&seed,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+
+  // initialize Marsaglia RNG with processor-unique seed
+  // same seed that pair_style command initially specified
+
+  if (random) delete random;
+  random = new RanMars(lmp,seed + comm->me);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairTDPD::single(int i, int j, int itype, int jtype, double rsq,
+                       double factor_coul, double factor_dpd, double &fforce)
+{
+  double r,rinv,wc,phi;
+
+  r = sqrt(rsq);
+  if (r < EPSILON) {
+    fforce = 0.0;
+    return 0.0;
+  }
+
+  rinv = 1.0/r;
+  wc = 1.0 - r/cut[itype][jtype];
+  fforce = a0[itype][jtype]*wc*factor_dpd*rinv;
+
+  phi = 0.5*a0[itype][jtype]*cut[itype][jtype]*wc*wc;
+  return factor_dpd*phi;
+}
diff --git a/src/USER-MESO/pair_tdpd.h b/src/USER-MESO/pair_tdpd.h
new file mode 100644
index 0000000000..9245308d38
--- /dev/null
+++ b/src/USER-MESO/pair_tdpd.h
@@ -0,0 +1,81 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(tdpd,PairTDPD)
+
+#else
+
+#ifndef LMP_PAIR_TDPD_H
+#define LMP_PAIR_TDPD_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairTDPD : public Pair {
+ public:
+  PairTDPD(class LAMMPS *);
+  virtual ~PairTDPD();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  virtual void write_restart(FILE *);
+  virtual void read_restart(FILE *);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+  double cut_global,temperature;
+  int seed,cc_species;
+  double **cut,**cutcc; 
+  double **a0,**gamma,**sigma;
+  double **power;
+  double ***kappa,***epsilon;
+  double ***powercc;
+  class RanMars *random;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+W: Pair tdpd needs newton pair on for momentum conservation
+
+Self-explanatory.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/src/atom.cpp b/src/atom.cpp
index e46b1a7242..d4c00bc0a5 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -105,6 +105,11 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   dpdTheta = NULL;
   ssaAIR = NULL;
 
+  // USER-MESO
+
+  cc = cc_flux = NULL;
+  edpd_temp = edpd_flux = edpd_cv = NULL;
+
   // USER-SMD
 
   contact_radius = NULL;
@@ -169,7 +174,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   cs_flag = csforce_flag = vforce_flag = etag_flag = 0;
 
   rho_flag = e_flag = cv_flag = vest_flag = 0;
-  dpd_flag = 0;
+  dpd_flag = edpd_flag = tdpd_flag = 0;
 
   // USER-SMD
 
@@ -302,6 +307,12 @@ Atom::~Atom()
   memory->destroy(duChem);
   memory->destroy(ssaAIR);
 
+  memory->destroy(cc);
+  memory->destroy(cc_flux);
+  memory->destroy(edpd_temp);
+  memory->destroy(edpd_flux);
+  memory->destroy(edpd_cv);
+
   memory->destroy(nspecial);
   memory->destroy(special);
 
@@ -2194,6 +2205,7 @@ void *Atom::extract(char *name)
   if (strcmp(name, "damage") == 0) return (void *) damage;
 
   if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta;
+  if (strcmp(name,"edpd_temp") == 0) return (void *) edpd_temp;
 
   return NULL;
 }
diff --git a/src/atom.h b/src/atom.h
index 0f84c8242f..29a1c5d69e 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -95,6 +95,13 @@ class Atom : protected Pointers {
   int nspecies_dpd;
   int *ssaAIR; // Shardlow Splitting Algorithm Active Interaction Region number
 
+  // USER-MESO package
+
+  double **cc, **cc_flux;        // cc = chemical concentration
+  double *edpd_temp,*edpd_flux;  // temperature and heat flux
+  double *edpd_cv;               // heat capacity 
+  int cc_species;
+
   // molecular info
 
   int **nspecial;               // 0,1,2 = cumulative # of 1-2,1-3,1-4 neighs
@@ -138,7 +145,7 @@ class Atom : protected Pointers {
   int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag;
   int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag;
   int rho_flag,e_flag,cv_flag,vest_flag;
-  int dpd_flag;
+  int dpd_flag,edpd_flag,tdpd_flag;
 
   // USER-SMD package
 
diff --git a/src/set.cpp b/src/set.cpp
index 59625b7e6c..2b1c0edee2 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -41,11 +41,12 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
+
 enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
      DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,
      DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
-     MESO_E,MESO_CV,MESO_RHO,SMD_MASS_DENSITY,SMD_CONTACT_RADIUS,DPDTHETA,
-     INAME,DNAME};
+     MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
+     SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME};
 
 #define BIG INT_MAX
 
@@ -419,6 +420,46 @@ void Set::command(int narg, char **arg)
       set(MESO_RHO);
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"edpd/temp") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
+      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else {
+        dvalue = force->numeric(FLERR,arg[iarg+1]);
+        if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
+      }
+      if (!atom->edpd_flag)
+        error->all(FLERR,"Cannot set edpd/temp for this atom style");
+      set(EDPD_TEMP);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"edpd/cv") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
+      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else {
+        dvalue = force->numeric(FLERR,arg[iarg+1]);
+        if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
+      }
+      if (!atom->edpd_flag)
+        error->all(FLERR,"Cannot set edpd/cv for this atom style");
+      set(EDPD_CV);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"cc") == 0) {
+      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+      if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
+      else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+      else {
+        cc_index = force->inumeric(FLERR,arg[iarg+1]);
+        dvalue = force->numeric(FLERR,arg[iarg+2]);
+        if (cc_index < 1) error->all(FLERR,"Illegal set command");
+      }
+      if (!atom->tdpd_flag)
+        error->all(FLERR,"Cannot set cc for this atom style");
+      set(CC);
+      iarg += 3;
+
     } else if (strcmp(arg[iarg],"smd/mass/density") == 0) {
           if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
           if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
@@ -476,14 +517,28 @@ void Set::command(int narg, char **arg)
     } else error->all(FLERR,"Illegal set command");
 
     // statistics
+    // for CC option, include species index
 
     MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
 
     if (comm->me == 0) {
-      if (screen) fprintf(screen,"  %d settings made for %s\n",
-                          allcount,arg[origarg]);
-      if (logfile) fprintf(logfile,"  %d settings made for %s\n",
-                           allcount,arg[origarg]);
+
+      if (screen) {
+        if (strcmp(arg[origarg],"cc") == 0) 
+          fprintf(screen,"  %d settings made for %s index %s\n",
+                  allcount,arg[origarg],arg[origarg+1]);
+        else
+          fprintf(screen,"  %d settings made for %s\n",
+                  allcount,arg[origarg]);
+      }
+      if (logfile) {
+        if (strcmp(arg[origarg],"cc") == 0) 
+          fprintf(logfile,"  %d settings made for %s index %s\n",
+                  allcount,arg[origarg],arg[origarg+1]);
+        else
+          fprintf(logfile,"  %d settings made for %s\n",
+                  allcount,arg[origarg]);
+      }
     }
   }
 
@@ -663,6 +718,11 @@ void Set::set(int keyword)
     else if (keyword == MESO_E) atom->e[i] = dvalue;
     else if (keyword == MESO_CV) atom->cv[i] = dvalue;
     else if (keyword == MESO_RHO) atom->rho[i] = dvalue;
+
+    else if (keyword == EDPD_TEMP) atom->edpd_temp[i] = dvalue;
+    else if (keyword == EDPD_CV) atom->edpd_cv[i] = dvalue;
+    else if (keyword == CC) atom->cc[i][cc_index-1] = dvalue;
+
     else if (keyword == SMD_MASS_DENSITY) { 
       // set mass from volume and supplied mass density
       atom->rmass[i] = atom->vfrac[i] * dvalue;
diff --git a/src/set.h b/src/set.h
index dfb06a2e12..5584e228ba 100644
--- a/src/set.h
+++ b/src/set.h
@@ -35,7 +35,8 @@ class Set : protected Pointers {
   int style,ivalue,newtype,count,index_custom;
   int ximage,yimage,zimage,ximageflag,yimageflag,zimageflag;
   double dvalue,xvalue,yvalue,zvalue,wvalue,fraction;
-
+  int cc_index;
+  
   int varflag,varflag1,varflag2,varflag3,varflag4;
   int ivar1,ivar2,ivar3,ivar4;
   double *vec1,*vec2,*vec3,*vec4;

From aa1ce09b126414f3292a00992420511a8777fde7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Fri, 18 Aug 2017 20:03:47 -0400
Subject: [PATCH 374/439] more cleanup, checks and generalization of QEQ
 parameter file parsing

---
 src/QEQ/fix_qeq.cpp | 39 ++++++++++++++++++++++-----------------
 1 file changed, 22 insertions(+), 17 deletions(-)

diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index 38bfec8b96..757eae5dd2 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -692,11 +692,13 @@ void FixQEq::vector_add( double* dest, double c, double* v, int k )
 
 void FixQEq::read_file(char *file)
 {
-  int itype,ntypes;
+  int i;
   int params_per_line = 6;
   char **words = new char*[params_per_line+1];
 
-  ntypes = atom->ntypes;
+  int ntypes = atom->ntypes;
+  int *setflag = new int[ntypes+1];
+  for (i=0; i < params_per_line; ++i) setflag[i] = 0;
 
   memory->create(chi,ntypes+1,"qeq:chi");
   memory->create(eta,ntypes+1,"qeq:eta");
@@ -719,10 +721,10 @@ void FixQEq::read_file(char *file)
   // read each line out of file, skipping blank lines or leading '#'
   // store line of params if all 3 element tags are in element list
 
-  int n,nwords,ielement,eof;
+  int n,nwords,eof,nlo,nhi;
   char line[MAXLINE],*ptr;
 
-  eof = ielement = 0;
+  eof = 0;
 
   while (1) {
     if (comm->me == 0) {
@@ -737,10 +739,6 @@ void FixQEq::read_file(char *file)
     MPI_Bcast(&n,1,MPI_INT,0,world);
     MPI_Bcast(line,n,MPI_CHAR,0,world);
 
-    ielement ++;
-    if (ielement > ntypes)
-      error->all(FLERR,"Invalid fix qeq parameter file");
-
     // strip comment, skip line if blank
 
     if ((ptr = strchr(line,'#'))) *ptr = '\0';
@@ -752,21 +750,28 @@ void FixQEq::read_file(char *file)
     if (nwords < 6)
       error->all(FLERR,"Invalid fix qeq parameter file");
 
-
     // words = ptrs to first 6 words in line
 
     for (n=0, words[n] = strtok(line," \t\n\r\f");
          n < 6;
          words[++n] = strtok(NULL," \t\n\r\f"));
 
-    itype = force->inumeric(FLERR,words[0]);
-    if ((itype < 1) || (itype > atom->ntypes))
-      error->all(FLERR,"Invalid fix qeq parameter file");
-    chi[itype]   = force->numeric(FLERR,words[1]);
-    eta[itype]   = force->numeric(FLERR,words[2]);
-    gamma[itype] = force->numeric(FLERR,words[3]);
-    zeta[itype]  = force->numeric(FLERR,words[4]);
-    zcore[itype] = force->numeric(FLERR,words[5]);
+    force->bounds(FLERR,words[0],ntypes,nlo,nhi);
+    for (n=nlo; n <=nhi; ++n) {
+      chi[n]     = force->numeric(FLERR,words[1]);
+      eta[n]     = force->numeric(FLERR,words[2]);
+      gamma[n]   = force->numeric(FLERR,words[3]);
+      zeta[n]    = force->numeric(FLERR,words[4]);
+      zcore[n]   = force->numeric(FLERR,words[5]);
+      setflag[n] = 1;
+    }
   }
+
+  // check if all types are set
+  for (n=1; n <= ntypes; ++n)
+    if (setflag[n] == 0)
+      error->all(FLERR,"Invalid fix qeq parameter file");
+
   delete [] words;
+  delete [] setflag;
 }

From c5ce3ffe60e40f186cb8b63b4233ccfed7d229dd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sun, 20 Aug 2017 09:18:04 -0400
Subject: [PATCH 375/439] use list of bonds per atom instead of bondlist, as
 that will work with shake as well

---
 src/compute_fragment_atom.cpp | 29 ++++++++++-------------------
 1 file changed, 10 insertions(+), 19 deletions(-)

diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index 02a0b8e7dc..5024ada4f4 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -90,9 +90,6 @@ void ComputeFragmentAtom::compute_peratom()
     vector_atom = fragmentID;
   }
 
-  int nbondlist = neighbor->nbondlist;
-  int **bondlist = neighbor->bondlist;
-
   // if group is dynamic, insure ghost atom masks are current
 
   if (group->dynamic[igroup]) {
@@ -100,21 +97,17 @@ void ComputeFragmentAtom::compute_peratom()
     comm->forward_comm_compute(this);
   }
 
-  // every bond starts in its own fragment,
-  // with fragmentID = MIN(b1atomID,b2atomID)
-  // only bonds wholly contained in the group are considered
+  // each atom starts in its own fragment,
 
+  int nlocal = atom->nlocal;
   tagint *tag = atom->tag;
   int *mask = atom->mask;
+  int *num_bond = atom->num_bond;
+  tagint **bond_atom = atom->bond_atom;
 
-  for (i = 0; i < nbondlist; i++) {
-    const int b1 = bondlist[i][0];
-    const int b2 = bondlist[i][1];
-
-    if ((mask[b1] & groupbit) && (mask[b2] & groupbit))
-      fragmentID[b1] = fragmentID[b2] = MIN(tag[b1],tag[b2]);
-    else fragmentID[b1] = fragmentID[b2] = 0;
-  }
+  for (i = 0; i < nlocal + atom->nghost; i++)
+    if (mask[i] & groupbit) fragmentID[i] = tag[i];
+    else fragmentID[i] = 0;
 
   // loop until no more changes on any proc:
   // acquire fragmentIDs of ghost atoms
@@ -124,9 +117,6 @@ void ComputeFragmentAtom::compute_peratom()
   // then check if any proc made changes
 
   commflag = 1;
-  int nlocal = atom->nlocal;
-  int *num_bond = atom->num_bond;
-  tagint **bond_atom = atom->bond_atom;
 
   int change,done,anychange;
 
@@ -138,9 +128,10 @@ void ComputeFragmentAtom::compute_peratom()
       done = 1;
       for (i = 0; i < nlocal; i++) {
         if (!(mask[i] & groupbit)) continue;
-        
+
         for (j = 0; j < num_bond[i]; j++) {
-          k = bond_atom[i][j];
+          k = atom->map(bond_atom[i][j]);
+          if (k < 0) continue;
           if (!(mask[k] & groupbit)) continue;
           if (fragmentID[i] == fragmentID[k]) continue;
 

From 35fd82b602828463dfa151325086b2e2d67309b2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sun, 20 Aug 2017 09:19:04 -0400
Subject: [PATCH 376/439] trim unneeded includes

---
 src/compute_fragment_atom.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index 5024ada4f4..7417c26831 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -21,9 +21,7 @@
 #include "atom_vec.h"
 #include "update.h"
 #include "modify.h"
-#include "neighbor.h"
 #include "force.h"
-#include "pair.h"
 #include "comm.h"
 #include "memory.h"
 #include "error.h"

From 4dc1195cd8511cb08b203eef1da0ac3c5a10fd49 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sun, 20 Aug 2017 09:41:49 -0400
Subject: [PATCH 377/439] add docs for compute fragment/atom

---
 doc/src/Section_commands.txt     |  1 +
 doc/src/compute_cluster_atom.txt | 38 +++++++++++++++++++++-----------
 2 files changed, 26 insertions(+), 13 deletions(-)

diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index 571c6c4920..0211bbe055 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -775,6 +775,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "erotate/sphere"_compute_erotate_sphere.html,
 "erotate/sphere/atom"_compute_erotate_sphere_atom.html,
 "event/displace"_compute_event_displace.html,
+"fragment/atom"_compute_cluster_atom.html,
 "global/atom"_compute_global_atom.html,
 "group/group"_compute_group_group.html,
 "gyration"_compute_gyration.html,
diff --git a/doc/src/compute_cluster_atom.txt b/doc/src/compute_cluster_atom.txt
index 147d06c2a8..c01c2010c5 100644
--- a/doc/src/compute_cluster_atom.txt
+++ b/doc/src/compute_cluster_atom.txt
@@ -7,37 +7,49 @@
 :line
 
 compute cluster/atom command :h3
+compute fragment/atom command :h3
 
 [Syntax:]
 
-compute ID group-ID cluster/atom cutoff :pre
+compute ID group-ID cluster/atom cutoff
+compute ID group-ID fragment/atom :pre
 
 ID, group-ID are documented in "compute"_compute.html command
-cluster/atom = style name of this compute command
-cutoff = distance within which to label atoms as part of same cluster (distance units) :ul
+{cluster/atom} or {fragment/atom} = style name of this compute command
+cutoff = distance within which to label atoms as part of same cluster (distance units, cluster/atom only) :ul
 
 [Examples:]
 
-compute 1 all cluster/atom 1.0 :pre
+compute 1 all cluster/atom 3.5
+compute 1 all fragment/atom :pre
 
 [Description:]
 
-Define a computation that assigns each atom a cluster ID.
+Define a computation that assigns each atom a cluster ID or fragment ID.
 
 A cluster is defined as a set of atoms, each of which is within the
 cutoff distance from one or more other atoms in the cluster.  If an
 atom has no neighbors within the cutoff distance, then it is a 1-atom
-cluster.  The ID of every atom in the cluster will be the smallest
-atom ID of any atom in the cluster.
+cluster.  A fragment is similarly define as a set of atoms, each of
+which has an explicit bond (i.e. defined via a "data file"_read_data.html,
+the "create_bonds"_create_bonds.html command, or through fixes like
+"fix bond/create"_fix_bond_create.html, "fix bond/swap"_fix_bond_swap.html,
+or "fix bond/break"_fix_bond_break.html).  The cluster ID or fragment ID
+of every atom in the cluster will be set to the smallest atom ID of any atom
+in the cluster or fragment, respectively.
 
 Only atoms in the compute group are clustered and assigned cluster
-IDs.  Atoms not in the compute group are assigned a cluster ID = 0.
+IDs. Atoms not in the compute group are assigned a cluster ID = 0.
+For fragments, only bonds where [both] atoms of the bond are included
+in the compute group are assigned to fragments, so that only fragmets
+are detected where [all] atoms are in the compute group. Thus atoms
+may be included in the compute group, yes still have a fragment ID of 0.
 
-The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
-is dumped).  Thus it can be inefficient to compute/dump this quantity
-too frequently or to have multiple compute/dump commands, each of a
-{cluster/atom} style.
+For compute {cluster/atom} the neighbor list needed to compute this quantity
+is constructed each time the calculation is performed (i.e. each time a
+snapshot of atoms is dumped).  Thus it can be inefficient to compute/dump
+this quantity too frequently or to have multiple compute/dump commands,
+each of a {cluster/atom} style.
 
 NOTE: If you have a bonded system, then the settings of
 "special_bonds"_special_bonds.html command can remove pairwise

From c895df73d624570703d2c56256c87abe92421ccf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sun, 20 Aug 2017 09:47:51 -0400
Subject: [PATCH 378/439] skip over disabled bonds

---
 src/compute_fragment_atom.cpp | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index 7417c26831..2dfb20a570 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -101,6 +101,7 @@ void ComputeFragmentAtom::compute_peratom()
   tagint *tag = atom->tag;
   int *mask = atom->mask;
   int *num_bond = atom->num_bond;
+  int **bond_type = atom->bond_type;
   tagint **bond_atom = atom->bond_atom;
 
   for (i = 0; i < nlocal + atom->nghost; i++)
@@ -128,6 +129,7 @@ void ComputeFragmentAtom::compute_peratom()
         if (!(mask[i] & groupbit)) continue;
 
         for (j = 0; j < num_bond[i]; j++) {
+          if (bond_type[i][j] == 0) continue;
           k = atom->map(bond_atom[i][j]);
           if (k < 0) continue;
           if (!(mask[k] & groupbit)) continue;

From 39e51df2c0045078591fc58d7ac6364ed06eaa6b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sun, 20 Aug 2017 10:02:11 -0400
Subject: [PATCH 379/439] add missing entry in pdf manual

---
 doc/src/lammps.book | 1 +
 1 file changed, 1 insertion(+)

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 76b6743657..c444a6bb69 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -21,6 +21,7 @@ Section_python.html
 Section_errors.html
 Section_history.html
 
+tutorial_bash_on_windows.html
 tutorial_drude.html
 tutorial_github.html
 tutorial_pylammps.html

From f5b8f722eee363909877e0120529520ace068e5d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sun, 20 Aug 2017 10:09:21 -0400
Subject: [PATCH 380/439] remove non-portable non-ascii blanks from fix
 wall/ees docs

---
 doc/src/fix_wall_ees.txt | 33 +++++++++++++++++----------------
 1 file changed, 17 insertions(+), 16 deletions(-)

diff --git a/doc/src/fix_wall_ees.txt b/doc/src/fix_wall_ees.txt
index a8688e8e41..f141a19405 100644
--- a/doc/src/fix_wall_ees.txt
+++ b/doc/src/fix_wall_ees.txt
@@ -50,17 +50,17 @@ fix ees_cube all wall/region/ees myCube 1.0 1.0 2.5 :pre
 Fix {wall/ees} bounds the simulation domain on one or more of its
 faces with a flat wall that interacts with the ellipsoidal atoms in the
 group by generating a force on the atom in a direction perpendicular to
-the wall and a torque parallel with the wall.  The energy of
+the wall and a torque parallel with the wall.  The energy of
 wall-particle interactions E is given by:
 
 :c,image(Eqs/fix_wall_ees.jpg)
 
 Introduced by Babadi and Ejtehadi in "(Babadi)"_#BabadiEjtehadi. Here,
 {r} is the distance from the particle to the wall at position {coord},
-and Rc is the {cutoff} distance at which the  particle and wall no
-longer interact. Also,  sigma_n is the distance between center of
-ellipsoid and the nearest point of its surface to the wall  The energy
-of the wall (see the image below).
+and Rc is the {cutoff} distance at which the particle and wall no
+longer interact. Also, sigma_n is the distance between center of
+ellipsoid and the nearest point of its surface to the wall. The energy
+of the wall is:
 
 :c,image(JPG/fix_wall_ees_image.jpg)
 
@@ -68,21 +68,22 @@ Details of using this command and specifications are the same as
 fix/wall command. You can also find an example in USER/ees/ under
 examples/ directory.
 
-The prefactor {epsilon} can be thought of as an
-effective Hamaker constant with energy units for the strength of the
-ellipsoid-wall interaction.  More specifically, the {epsilon} pre-factor
-= 8 * pi^2 * rho_wall * rho_ellipsoid * epsilon
-* sigma_a * sigma_b * sigma_c, where epsilon is the LJ parameters for
-the constituent LJ particles and sigma_a, sigma_b, and sigma_c are radii
-of ellipsoidal particles. Rho_wall and rho_ellipsoid are the number
+The prefactor {epsilon} can be thought of as an
+effective Hamaker constant with energy units for the strength of the
+ellipsoid-wall interaction.  More specifically, the {epsilon} pre-factor
+= 8 * pi^2 * rho_wall * rho_ellipsoid * epsilon
+* sigma_a * sigma_b * sigma_c, where epsilon is the LJ parameters for
+the constituent LJ particles and sigma_a, sigma_b, and sigma_c are radii
+of ellipsoidal particles. Rho_wall and rho_ellipsoid are the number
 density of the constituent particles, in the wall and ellipsoid
 respectively, in units of 1/volume.
 
 NOTE: You must insure that r is always bigger than sigma_n for
-all particles in the group, or LAMMPS will generate an error.  This
+all particles in the group, or LAMMPS will generate an error.  This
 means you cannot start your simulation with particles touching the wall
-position {coord} (r = sigma_n) or with particles penetrating the wall (0 =< r < sigma_n) or with particles on the wrong side of the
-wall (r < 0). 
+position {coord} (r = sigma_n) or with particles penetrating the wall
+(0 =< r < sigma_n) or with particles on the wrong side of the
+wall (r < 0).
 
 
 Fix {wall/region/ees} treats the surface of the geometric region defined
@@ -93,7 +94,7 @@ Other details of this command are the same as for the "fix
 wall/region"_fix_wall_region.html command.  One may also find an example
 of using this fix in the examples/USER/misc/ees/ directory.
 
-[Restrictions:] 
+[Restrictions:]
 
 This fix is part of the USER-MISC package.  It is only enabled if
 LAMMPS was built with that package.  See the "Making

From d1a0c040c9f8cb9da218cfe5ae11fea15ac9fcf5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Sun, 20 Aug 2017 23:28:13 -0400
Subject: [PATCH 381/439] add initializers for nmatch/nwant variables in
 molecule file parser

---
 src/molecule.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/molecule.cpp b/src/molecule.cpp
index b0fec4bcbc..ff209fda21 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1219,7 +1219,7 @@ void Molecule::shakeflag_read(char *line)
 
 void Molecule::shakeatom_read(char *line)
 {
-  int tmp, nmatch, nwant;
+  int tmp, nmatch=0, nwant=0;
   for (int i = 0; i < natoms; i++) {
     readline(line);
     if (shake_flag[i] == 1) {
@@ -1262,7 +1262,7 @@ void Molecule::shakeatom_read(char *line)
 
 void Molecule::shaketype_read(char *line)
 {
-  int tmp,nmatch,nwant;
+  int tmp, nmatch=0, nwant=0;
   for (int i = 0; i < natoms; i++) {
     readline(line);
     if (shake_flag[i] == 1) {

From 5a0c3aea8ac1413ae026e011171a70b37378ec28 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Mon, 21 Aug 2017 13:12:43 -0400
Subject: [PATCH 382/439] add a compute aggregate/atom, that combines the rules
 for compute cluster/atom and fragment/atom

---
 doc/src/compute_cluster_atom.txt |  33 ++--
 src/compute_aggregate_atom.cpp   | 270 +++++++++++++++++++++++++++++++
 src/compute_aggregate_atom.h     |  70 ++++++++
 3 files changed, 363 insertions(+), 10 deletions(-)
 create mode 100644 src/compute_aggregate_atom.cpp
 create mode 100644 src/compute_aggregate_atom.h

diff --git a/doc/src/compute_cluster_atom.txt b/doc/src/compute_cluster_atom.txt
index c01c2010c5..0aa38ae590 100644
--- a/doc/src/compute_cluster_atom.txt
+++ b/doc/src/compute_cluster_atom.txt
@@ -8,29 +8,35 @@
 
 compute cluster/atom command :h3
 compute fragment/atom command :h3
+compute aggregate/atom command :h3
 
 [Syntax:]
 
 compute ID group-ID cluster/atom cutoff
-compute ID group-ID fragment/atom :pre
+compute ID group-ID fragment/atom
+compute ID group-ID aggregate/atom cutoff :pre
 
 ID, group-ID are documented in "compute"_compute.html command
-{cluster/atom} or {fragment/atom} = style name of this compute command
-cutoff = distance within which to label atoms as part of same cluster (distance units, cluster/atom only) :ul
+{cluster/atom} or {fragment/atom} or {aggregate/atom} = style name of this compute command
+cutoff = distance within which to label atoms as part of same cluster (distance units) :ul
 
 [Examples:]
 
 compute 1 all cluster/atom 3.5
 compute 1 all fragment/atom :pre
+compute 1 all aggregate/atom 3.5 :pre
 
 [Description:]
 
-Define a computation that assigns each atom a cluster ID or fragment ID.
+Define a computation that assigns each atom a cluster, fragement,
+or aggregate ID.
 
 A cluster is defined as a set of atoms, each of which is within the
 cutoff distance from one or more other atoms in the cluster.  If an
 atom has no neighbors within the cutoff distance, then it is a 1-atom
-cluster.  A fragment is similarly define as a set of atoms, each of
+cluster.
+
+A fragment is similarly defined as a set of atoms, each of
 which has an explicit bond (i.e. defined via a "data file"_read_data.html,
 the "create_bonds"_create_bonds.html command, or through fixes like
 "fix bond/create"_fix_bond_create.html, "fix bond/swap"_fix_bond_swap.html,
@@ -38,6 +44,12 @@ or "fix bond/break"_fix_bond_break.html).  The cluster ID or fragment ID
 of every atom in the cluster will be set to the smallest atom ID of any atom
 in the cluster or fragment, respectively.
 
+An aggregate is defined by combining the rules for clusters and
+fragments, i.e. a set of atoms, where each of it is within the cutoff
+distance from one or more atoms within a fragment that is part of
+the same cluster. This measure can be used to track molecular assemblies
+like micelles.
+
 Only atoms in the compute group are clustered and assigned cluster
 IDs. Atoms not in the compute group are assigned a cluster ID = 0.
 For fragments, only bonds where [both] atoms of the bond are included
@@ -45,11 +57,12 @@ in the compute group are assigned to fragments, so that only fragmets
 are detected where [all] atoms are in the compute group. Thus atoms
 may be included in the compute group, yes still have a fragment ID of 0.
 
-For compute {cluster/atom} the neighbor list needed to compute this quantity
-is constructed each time the calculation is performed (i.e. each time a
-snapshot of atoms is dumped).  Thus it can be inefficient to compute/dump
-this quantity too frequently or to have multiple compute/dump commands,
-each of a {cluster/atom} style.
+For computes {cluster/atom} and {aggregate/atom} the neighbor list needed
+to compute this quantity is constructed each time the calculation is
+performed (i.e. each time a snapshot of atoms is dumped).  Thus it can be
+inefficient to compute/dump this quantity too frequently or to have
+multiple compute/dump commands, each of a {cluster/atom} or
+{aggregate/atom} style.
 
 NOTE: If you have a bonded system, then the settings of
 "special_bonds"_special_bonds.html command can remove pairwise
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
new file mode 100644
index 0000000000..1155ac437a
--- /dev/null
+++ b/src/compute_aggregate_atom.cpp
@@ -0,0 +1,270 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include 
+#include "compute_aggregate_atom.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "update.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "pair.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "group.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAggregateAtom::ComputeAggregateAtom(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg),
+  aggregateID(NULL)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute aggregate/atom command");
+
+  double cutoff = force->numeric(FLERR,arg[3]);
+  cutsq = cutoff*cutoff;
+
+  if (atom->avec->bonds_allow == 0)
+    error->all(FLERR,"Compute aggregate/atom used when bonds are not allowed");
+
+  peratom_flag = 1;
+  size_peratom_cols = 0;
+  comm_forward = 1;
+
+  nmax = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAggregateAtom::~ComputeAggregateAtom()
+{
+  memory->destroy(aggregateID);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::init()
+{
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Cannot use compute aggregate/atom unless atoms have IDs");
+  if (force->bond == NULL)
+    error->all(FLERR,"Compute aggregate/atom requires a bond style to be defined");
+
+  if (force->pair == NULL)
+    error->all(FLERR,"Compute cluster/atom requires a pair style to be defined");
+  if (sqrt(cutsq) > force->pair->cutforce)
+    error->all(FLERR,
+               "Compute cluster/atom cutoff is longer than pairwise cutoff");
+
+  // need an occasional full neighbor list
+  // full required so that pair of atoms on 2 procs both set their clusterID
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->compute = 1;
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->occasional = 1;
+
+  int count = 0;
+  for (int i = 0; i < modify->ncompute; i++)
+    if (strcmp(modify->compute[i]->style,"aggregate/atom") == 0) count++;
+  if (count > 1 && comm->me == 0)
+    error->warning(FLERR,"More than one compute aggregate/atom");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::init_list(int id, NeighList *ptr)
+{
+  list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::compute_peratom()
+{
+  int i,j,k;
+
+  invoked_peratom = update->ntimestep;
+
+  // grow aggregateID array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(aggregateID);
+    nmax = atom->nmax;
+    memory->create(aggregateID,nmax,"aggregate/atom:aggregateID");
+    vector_atom = aggregateID;
+  }
+
+  // invoke full neighbor list (will copy or build if necessary)
+
+  neighbor->build_one(list);
+
+  // if group is dynamic, insure ghost atom masks are current
+
+  if (group->dynamic[igroup]) {
+    commflag = 0;
+    comm->forward_comm_compute(this);
+  }
+
+  // each atom starts in its own aggregate,
+
+  int nlocal = atom->nlocal;
+  int inum = list->inum;
+  tagint *tag = atom->tag;
+  int *mask = atom->mask;
+  int *num_bond = atom->num_bond;
+  int **bond_type = atom->bond_type;
+  tagint **bond_atom = atom->bond_atom;
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  double **x = atom->x;
+
+  for (i = 0; i < nlocal + atom->nghost; i++)
+    if (mask[i] & groupbit) aggregateID[i] = tag[i];
+    else aggregateID[i] = 0;
+
+  // loop until no more changes on any proc:
+  // acquire aggregateIDs of ghost atoms
+  // loop over my atoms, and check atoms bound to it
+  // if both atoms are in aggregate, assign lowest aggregateID to both
+  // then loop over my atoms, checking distance to neighbors
+  // if both atoms are in cluster, assign lowest clusterID to both
+  // iterate until no changes in my atoms
+  // then check if any proc made changes
+
+  commflag = 1;
+
+  int change,done,anychange;
+
+  while (1) {
+    comm->forward_comm_compute(this);
+
+    change = 0;
+    while (1) {
+      done = 1;
+      for (i = 0; i < nlocal; i++) {
+        if (!(mask[i] & groupbit)) continue;
+
+        for (j = 0; j < num_bond[i]; j++) {
+          if (bond_type[i][j] == 0) continue;
+          k = atom->map(bond_atom[i][j]);
+          if (k < 0) continue;
+          if (!(mask[k] & groupbit)) continue;
+          if (aggregateID[i] == aggregateID[k]) continue;
+
+          aggregateID[i] = aggregateID[k] = MIN(aggregateID[i],aggregateID[k]);
+          done = 0;
+        }
+      }
+
+      for (int ii = 0; ii < inum; ii++) {
+        i = ilist[ii];
+        if (!(mask[i] & groupbit)) continue;
+
+        const double xtmp = x[i][0];
+        const double ytmp = x[i][1];
+        const double ztmp = x[i][2];
+        int *jlist = firstneigh[i];
+        const int jnum = numneigh[i];
+
+        for (int jj = 0; jj < jnum; jj++) {
+          j = jlist[jj];
+          j &= NEIGHMASK;
+          if (!(mask[j] & groupbit)) continue;
+          if (aggregateID[i] == aggregateID[j]) continue;
+
+          const double delx = xtmp - x[j][0];
+          const double dely = ytmp - x[j][1];
+          const double delz = ztmp - x[j][2];
+          const double rsq = delx*delx + dely*dely + delz*delz;
+          if (rsq < cutsq) {
+            aggregateID[i] = aggregateID[j]
+              = MIN(aggregateID[i],aggregateID[j]);
+            done = 0;
+          }
+        }
+      }
+      if (!done) change = 1;
+      if (done) break;
+    }
+
+    // stop if all procs are done
+
+    MPI_Allreduce(&change,&anychange,1,MPI_INT,MPI_MAX,world);
+    if (!anychange) break;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int ComputeAggregateAtom::pack_forward_comm(int n, int *list, double *buf,
+                                          int pbc_flag, int *pbc)
+{
+  int i,j,m;
+
+  m = 0;
+  if (commflag) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = aggregateID[j];
+    }
+  } else {
+    int *mask = atom->mask;
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(mask[j]).d;
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAggregateAtom::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  if (commflag)
+    for (i = first; i < last; i++) aggregateID[i] = buf[m++];
+  else {
+    int *mask = atom->mask;
+    for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based array
+------------------------------------------------------------------------- */
+
+double ComputeAggregateAtom::memory_usage()
+{
+  double bytes = nmax * sizeof(double);
+  return bytes;
+}
diff --git a/src/compute_aggregate_atom.h b/src/compute_aggregate_atom.h
new file mode 100644
index 0000000000..8170aabc7f
--- /dev/null
+++ b/src/compute_aggregate_atom.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(aggregate/atom,ComputeAggregateAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_AGGREGATE_ATOM_H
+#define LMP_COMPUTE_AGGREGATE_ATOM_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeAggregateAtom : public Compute {
+ public:
+  ComputeAggregateAtom(class LAMMPS *, int, char **);
+  ~ComputeAggregateAtom();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_peratom();
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  double memory_usage();
+
+ private:
+  int nmax,commflag;
+  double cutsq;
+  class NeighList *list;
+  double *aggregateID;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Cannot use compute aggregate/atom unless atoms have IDs
+
+Atom IDs are used to identify aggregates.
+
+E: Compute aggregate/atom requires a bond style to be defined
+
+This is so that a bond list is generated which is used to find aggregates.
+
+W: More than one compute aggregate/atom
+
+It is not efficient to use compute aggregate/atom  more than once.
+
+*/

From 24c00b1f7a202b45100eb59f94843b484bcc5c3a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Mon, 21 Aug 2017 13:12:48 -0400
Subject: [PATCH 383/439] fix typo

---
 src/compute_cluster_atom.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/compute_cluster_atom.cpp b/src/compute_cluster_atom.cpp
index 80c002d39f..5ee6368504 100644
--- a/src/compute_cluster_atom.cpp
+++ b/src/compute_cluster_atom.cpp
@@ -63,7 +63,7 @@ void ComputeClusterAtom::init()
   if (atom->tag_enable == 0)
     error->all(FLERR,"Cannot use compute cluster/atom unless atoms have IDs");
   if (force->pair == NULL)
-    error->all(FLERR,"Compute cluster/atom requires a pair style be defined");
+    error->all(FLERR,"Compute cluster/atom requires a pair style to be defined");
   if (sqrt(cutsq) > force->pair->cutforce)
     error->all(FLERR,
                "Compute cluster/atom cutoff is longer than pairwise cutoff");

From 090c792d9070f4687931131df26043f8f4a04d58 Mon Sep 17 00:00:00 2001
From: Stan Moore 
Date: Tue, 22 Aug 2017 13:42:02 -0600
Subject: [PATCH 384/439] Update Kokkos library to v2.04.00

---
 lib/kokkos/CHANGELOG.md                       |   17 +
 lib/kokkos/Makefile.kokkos                    |  101 +-
 lib/kokkos/Makefile.targets                   |   11 +
 lib/kokkos/README                             |   22 +
 lib/kokkos/config/kokkos-promotion.txt        |  140 ++
 lib/kokkos/config/master_history.txt          |    1 +
 lib/kokkos/config/test_all_sandia             |    1 -
 lib/kokkos/core/cmake/KokkosCore_config.h.in  |   22 +-
 lib/kokkos/core/src/CMakeLists.txt            |   24 -
 lib/kokkos/core/src/Kokkos_Array.hpp          |   12 +-
 lib/kokkos/core/src/Kokkos_Atomic.hpp         |   18 +
 lib/kokkos/core/src/Kokkos_Complex.hpp        |   19 +-
 lib/kokkos/core/src/Kokkos_Core.hpp           |    4 +
 lib/kokkos/core/src/Kokkos_Core_fwd.hpp       |   11 +
 lib/kokkos/core/src/Kokkos_Crs.hpp            |  102 +-
 lib/kokkos/core/src/Kokkos_Macros.hpp         |   61 +-
 lib/kokkos/core/src/Kokkos_MemoryPool.hpp     |   14 +-
 .../core/src/Kokkos_Parallel_Reduce.hpp       |    4 +-
 lib/kokkos/core/src/Kokkos_ROCm.hpp           |  220 +++
 lib/kokkos/core/src/Kokkos_ROCmSpace.hpp      |  622 ++++++++
 lib/kokkos/core/src/Kokkos_TaskScheduler.hpp  |   61 +
 lib/kokkos/core/src/Kokkos_View.hpp           |    1 +
 .../core/src/ROCm/Kokkos_ROCm_Atomic.hpp      |  439 ++++++
 .../core/src/ROCm/Kokkos_ROCm_Config.hpp      |   51 +
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp |  133 ++
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp |  137 ++
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp |  753 ++++++++++
 .../core/src/ROCm/Kokkos_ROCm_Invoke.hpp      |  138 ++
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp |   72 +
 .../core/src/ROCm/Kokkos_ROCm_Parallel.hpp    | 1265 +++++++++++++++++
 .../core/src/ROCm/Kokkos_ROCm_Reduce.hpp      |  193 +++
 .../core/src/ROCm/Kokkos_ROCm_ReduceScan.hpp  |  605 ++++++++
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp |  157 ++
 .../core/src/ROCm/Kokkos_ROCm_Space.cpp       |  726 ++++++++++
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp |  174 +++
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp |  458 ++++++
 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp |  518 +++++++
 .../src/ROCm/Kokkos_ROCm_Vectorization.hpp    |  346 +++++
 lib/kokkos/core/src/ROCm/hc_math_std.hpp      |  367 +++++
 .../Kokkos_Atomic_Compare_Exchange_Strong.hpp |    2 +
 .../core/src/impl/Kokkos_Atomic_Fetch_Add.hpp |    2 +
 .../core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp |    3 +
 .../core/src/impl/Kokkos_Atomic_Generic.hpp   |    4 +-
 lib/kokkos/core/src/impl/Kokkos_BitOps.hpp    |    8 +
 lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp  |    4 +
 lib/kokkos/core/src/impl/Kokkos_Core.cpp      |   27 +-
 lib/kokkos/core/src/impl/Kokkos_Error.hpp     |    2 +-
 .../core/src/impl/Kokkos_HostThreadTeam.cpp   |    4 +-
 .../core/src/impl/Kokkos_Memory_Fence.hpp     |    2 +
 lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp |    6 -
 .../core/src/impl/Kokkos_TaskQueue_impl.hpp   |    4 +-
 .../core/src/impl/Kokkos_ViewMapping.hpp      |   36 +-
 lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp  |    2 +-
 lib/kokkos/core/unit_test/CMakeLists.txt      |    4 +
 lib/kokkos/core/unit_test/Makefile            |   68 +
 .../core/unit_test/TestCompilerMacros.hpp     |   13 +
 lib/kokkos/core/unit_test/TestComplex.hpp     |    6 +-
 lib/kokkos/core/unit_test/TestCrs.hpp         |   98 ++
 lib/kokkos/core/unit_test/TestRange.hpp       |    6 +-
 lib/kokkos/core/unit_test/TestScan.hpp        |    4 +-
 .../core/unit_test/TestTaskScheduler.hpp      |   36 +-
 lib/kokkos/core/unit_test/TestViewAPI.hpp     |   20 +-
 .../unit_test/TestViewCtorPropEmbeddedDim.hpp |    1 +
 .../core/unit_test/TestViewMapping_a.hpp      |    3 +-
 .../core/unit_test/TestViewMapping_b.hpp      |   84 +-
 .../core/unit_test/cuda/TestCuda_Crs.cpp      |   45 +
 .../default/TestDefaultDeviceType_c.cpp       |    2 +
 .../core/unit_test/openmp/TestOpenMP_Crs.cpp  |   45 +
 .../rocm/TestROCmHostPinned_Category.hpp      |   65 +
 .../rocm/TestROCmHostPinned_SharedAlloc.cpp   |   55 +
 .../rocm/TestROCmHostPinned_ViewAPI.cpp       |   45 +
 .../rocm/TestROCmHostPinned_ViewMapping_a.cpp |   46 +
 .../rocm/TestROCmHostPinned_ViewMapping_b.cpp |   46 +
 ...TestROCmHostPinned_ViewMapping_subview.cpp |   46 +
 .../core/unit_test/rocm/TestROCm_All.cpp      |   33 +
 .../rocm/TestROCm_AtomicOperations.cpp        |   46 +
 .../unit_test/rocm/TestROCm_AtomicViews.cpp   |   47 +
 .../core/unit_test/rocm/TestROCm_Atomics.cpp  |   46 +
 .../core/unit_test/rocm/TestROCm_Category.hpp |   65 +
 .../core/unit_test/rocm/TestROCm_Complex.cpp  |   47 +
 .../core/unit_test/rocm/TestROCm_Init.cpp     |   50 +
 .../core/unit_test/rocm/TestROCm_Other.cpp    |   52 +
 .../unit_test/rocm/TestROCm_RangePolicy.cpp   |   47 +
 .../unit_test/rocm/TestROCm_Reductions.cpp    |   48 +
 .../core/unit_test/rocm/TestROCm_Scan.cpp     |   47 +
 .../unit_test/rocm/TestROCm_SharedAlloc.cpp   |   55 +
 .../core/unit_test/rocm/TestROCm_Spaces.cpp   |  196 +++
 .../unit_test/rocm/TestROCm_SubView_a.cpp     |  104 ++
 .../unit_test/rocm/TestROCm_SubView_b.cpp     |   63 +
 .../unit_test/rocm/TestROCm_SubView_c01.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c02.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c03.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c04.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c05.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c06.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c07.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c08.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c09.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c10.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c11.cpp   |   54 +
 .../unit_test/rocm/TestROCm_SubView_c12.cpp   |   54 +
 .../core/unit_test/rocm/TestROCm_Team.cpp     |   75 +
 .../rocm/TestROCm_TeamReductionScan.cpp       |   82 ++
 .../unit_test/rocm/TestROCm_TeamScratch.cpp   |   83 ++
 .../unit_test/rocm/TestROCm_ViewAPI_b.cpp     |   45 +
 .../unit_test/rocm/TestROCm_ViewMapping_a.cpp |   46 +
 .../unit_test/rocm/TestROCm_ViewMapping_b.cpp |   46 +
 .../rocm/TestROCm_ViewMapping_subview.cpp     |   46 +
 .../unit_test/rocm/TestROCm_ViewOfClass.cpp   |   46 +
 .../core/unit_test/serial/TestSerial_Crs.cpp  |   45 +
 .../unit_test/threads/TestThreads_Crs.cpp     |   45 +
 lib/kokkos/generate_makefile.bash             |   22 +-
 112 files changed, 10885 insertions(+), 154 deletions(-)
 create mode 100644 lib/kokkos/config/kokkos-promotion.txt
 create mode 100644 lib/kokkos/core/src/Kokkos_ROCm.hpp
 create mode 100644 lib/kokkos/core/src/Kokkos_ROCmSpace.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Reduce.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_ReduceScan.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp
 create mode 100644 lib/kokkos/core/src/ROCm/hc_math_std.hpp
 create mode 100644 lib/kokkos/core/unit_test/TestCrs.hpp
 create mode 100644 lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp
 create mode 100644 lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp
 create mode 100644 lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp
 create mode 100644 lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp
 create mode 100644 lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp

diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md
index 3fe9e46111..43d3f17d63 100644
--- a/lib/kokkos/CHANGELOG.md
+++ b/lib/kokkos/CHANGELOG.md
@@ -1,5 +1,22 @@
 # Change Log
 
+## [2.04.00](https://github.com/kokkos/kokkos/tree/2.04.00) (2017-08-16)
+[Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.13...2.04.00)
+
+**Implemented enhancements:**
+
+- Added ROCm backend to support AMD GPUs
+- Kokkos::complex\ behaves slightly differently from std::complex\ [\#1011](https://github.com/kokkos/kokkos/issues/1011)
+- Kokkos::Experimental::Crs constructor arguments were in the wrong order [\#992](https://github.com/kokkos/kokkos/issues/992)
+- Work graph construction ease-of-use (one lambda for count and fill) [\#991](https://github.com/kokkos/kokkos/issues/991)
+- when\_all returns pointer of futures (improved interface) [\#990](https://github.com/kokkos/kokkos/issues/990)
+- Allow assignment of LayoutLeft to LayoutRight or vice versa for rank-0 Views [\#594](https://github.com/kokkos/kokkos/issues/594)
+- Changed the meaning of Kokkos\_ENABLE\_CXX11\_DISPATCH\_LAMBDA [\#1035](https://github.com/kokkos/kokkos/issues/1035)
+
+**Fixed bugs:**
+
+- memory pool default constructor does not properly set member variables. [\#1007](https://github.com/kokkos/kokkos/issues/1007)
+
 ## [2.03.13](https://github.com/kokkos/kokkos/tree/2.03.13) (2017-07-27)
 [Full Changelog](https://github.com/kokkos/kokkos/compare/2.03.05...2.03.13)
 
diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos
index d2967cf9a3..b8236e8fd1 100644
--- a/lib/kokkos/Makefile.kokkos
+++ b/lib/kokkos/Makefile.kokkos
@@ -4,10 +4,16 @@
 KOKKOS_PATH=../../lib/kokkos
 CXXFLAGS=$(CCFLAGS)
 
-# Options: Cuda,OpenMP,Pthreads,Qthreads,Serial
+# Options: Cuda,ROCm,OpenMP,Pthreads,Qthreads,Serial
 KOKKOS_DEVICES ?= "OpenMP"
 #KOKKOS_DEVICES ?= "Pthreads"
-# Options: KNC,SNB,HSW,Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61,ARMv80,ARMv81,ARMv8-ThunderX,BGQ,Power7,Power8,Power9,KNL,BDW,SKX
+# Options: 
+# Intel:    KNC,KNL,SNB,HSW,BDW,SKX
+# NVIDIA:   Kepler,Kepler30,Kepler32,Kepler35,Kepler37,Maxwell,Maxwell50,Maxwell52,Maxwell53,Pascal60,Pascal61
+# ARM:      ARMv80,ARMv81,ARMv8-ThunderX
+# IBM:      BGQ,Power7,Power8,Power9
+# AMD-GPUS: Kaveri,Carrizo,Fiji,Vega
+# AMD-CPUS: AMDAVX,Ryzen,Epyc
 KOKKOS_ARCH ?= ""
 # Options: yes,no
 KOKKOS_DEBUG ?= "no"
@@ -43,8 +49,8 @@ KOKKOS_INTERNAL_CUDA_USE_UVM := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | gr
 KOKKOS_INTERNAL_CUDA_USE_RELOC := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "rdc" | wc -l))
 KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(strip $(shell echo $(KOKKOS_CUDA_OPTIONS) | grep "enable_lambda" | wc -l))
 
+
 # Check for Kokkos Host Execution Spaces one of which must be on.
-KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l))
 KOKKOS_INTERNAL_USE_OPENMP := $(strip $(shell echo $(subst OpenMPTarget,,$(KOKKOS_DEVICES)) | grep OpenMP | wc -l))
 KOKKOS_INTERNAL_USE_PTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Pthread | wc -l))
 KOKKOS_INTERNAL_USE_QTHREADS := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Qthreads | wc -l))
@@ -60,6 +66,8 @@ endif
 
 # Check for other Execution Spaces.
 KOKKOS_INTERNAL_USE_CUDA := $(strip $(shell echo $(KOKKOS_DEVICES) | grep Cuda | wc -l))
+KOKKOS_INTERNAL_USE_ROCM := $(strip $(shell echo $(KOKKOS_DEVICES) | grep ROCm | wc -l))
+KOKKOS_INTERNAL_USE_OPENMPTARGET := $(strip $(shell echo $(KOKKOS_DEVICES) | grep OpenMPTarget | wc -l))
 
 ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
   KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc)
@@ -87,6 +95,7 @@ ifneq ($(MPICH_CXX),)
 endif
 KOKKOS_INTERNAL_COMPILER_CLANG       := $(strip $(shell $(CXX) --version       2>&1 | grep clang               | wc -l))
 KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(strip $(shell $(CXX) --version       2>&1 | grep "apple-darwin"      | wc -l))
+KOKKOS_INTERNAL_COMPILER_HCC         := $(strip $(shell $(CXX) --version       2>&1 | grep HCC                 | wc -l))
 
 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 2)
   KOKKOS_INTERNAL_COMPILER_CLANG = 1
@@ -99,6 +108,10 @@ endif
 ifeq ($(KOKKOS_INTERNAL_COMPILER_APPLE_CLANG), 1)
   KOKKOS_INTERNAL_COMPILER_CLANG = 0
 endif
+# AMD HCC passes both clang and hcc test so turn off clang
+ifeq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
+  KOKKOS_INTENAL_COMPILER_CLANG = 0
+endif
 
 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1)
   KOKKOS_INTERNAL_COMPILER_CLANG_VERSION := $(shell clang --version | grep version | cut -d ' ' -f3 | tr -d '.')
@@ -183,8 +196,12 @@ else
     ifeq ($(KOKKOS_INTERNAL_COMPILER_CRAY), 1)
       KOKKOS_INTERNAL_CXX11_FLAG := -hstd=c++11
     else
-      KOKKOS_INTERNAL_CXX11_FLAG := --std=c++11
-      KOKKOS_INTERNAL_CXX1Z_FLAG := --std=c++1z
+      ifeq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
+        KOKKOS_INTERNAL_CXX11_FLAG := 
+      else
+        KOKKOS_INTERNAL_CXX11_FLAG := --std=c++11
+        KOKKOS_INTERNAL_CXX1Z_FLAG := --std=c++1z
+      endif
     endif
   endif
 endif
@@ -259,6 +276,13 @@ KOKKOS_INTERNAL_USE_ARCH_IBM := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_
 
 # AMD based.
 KOKKOS_INTERNAL_USE_ARCH_AMDAVX := $(strip $(shell echo $(KOKKOS_ARCH) | grep AMDAVX | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_RYZEN := $(strip $(shell echo $(KOKKOS_ARCH) | grep Ryzen | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_EPYC := $(strip $(shell echo $(KOKKOS_ARCH) | grep Epyc | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_KAVERI := $(strip $(shell echo $(KOKKOS_ARCH) | grep Kaveri | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_CARRIZO := $(strip $(shell echo $(KOKKOS_ARCH) | grep Carrizo | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_FIJI := $(strip $(shell echo $(KOKKOS_ARCH) | grep Fiji | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_VEGA := $(strip $(shell echo $(KOKKOS_ARCH) | grep Vega | wc -l))
+KOKKOS_INTERNAL_USE_ARCH_GFX901 := $(strip $(shell echo $(KOKKOS_ARCH) | grep gfx901 | wc -l))
 
 # Any AVX?
 KOKKOS_INTERNAL_USE_ARCH_SSE42      := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM) | bc ))
@@ -271,6 +295,7 @@ KOKKOS_INTERNAL_USE_ARCH_AVX512XEON := $(strip $(shell echo $(KOKKOS_INTERNAL_US
 KOKKOS_INTERNAL_USE_ISA_X86_64    := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_WSM)+$(KOKKOS_INTERNAL_USE_ARCH_SNB)+$(KOKKOS_INTERNAL_USE_ARCH_HSW)+$(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_KNL)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc ))
 KOKKOS_INTERNAL_USE_ISA_KNC       := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_KNC) | bc ))
 KOKKOS_INTERNAL_USE_ISA_POWERPCLE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER8)+$(KOKKOS_INTERNAL_USE_ARCH_POWER9) | bc ))
+KOKKOS_INTERNAL_USE_ISA_POWERPCBE := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_POWER7) | bc ))
 
 # Decide whether we can support transactional memory
 KOKKOS_INTERNAL_USE_TM            := $(strip $(shell echo $(KOKKOS_INTERNAL_USE_ARCH_BDW)+$(KOKKOS_INTERNAL_USE_ARCH_SKX) | bc ))
@@ -319,8 +344,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
   tmp := $(shell echo "\#define KOKKOS_HAVE_CUDA 1" >> KokkosCore_config.tmp )
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+  tmp := $(shell echo '\#define KOKKOS_ENABLE_ROCM 1' >> KokkosCore_config.tmp)
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
-        tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp)
+  tmp := $(shell echo '\#define KOKKOS_ENABLE_OPENMPTARGET 1' >> KokkosCore_config.tmp)
 endif
 
 ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1)
@@ -363,6 +392,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCLE), 1)
   tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp )
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ISA_POWERPCBE), 1)
+  tmp := $(shell echo "\#ifndef __CUDA_ARCH__" >> KokkosCore_config.tmp )
+  tmp := $(shell echo "\#define KOKKOS_USE_ISA_POWERPCBE" >> KokkosCore_config.tmp )
+  tmp := $(shell echo "\#endif" >> KokkosCore_config.tmp )
+endif
+
 tmp := $(shell echo "/* General Settings */" >> KokkosCore_config.tmp)
 ifeq ($(KOKKOS_INTERNAL_ENABLE_CXX11), 1)
   KOKKOS_CXXFLAGS += $(KOKKOS_INTERNAL_CXX11_FLAG)
@@ -561,6 +596,18 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_AVX), 1)
   endif
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER7), 1)
+  tmp := $(shell echo "\#define KOKKOS_ARCH_POWER7 1" >> KokkosCore_config.tmp )
+
+  ifeq ($(KOKKOS_INTERNAL_COMPILER_PGI), 1)
+
+  else
+    # Assume that this is a really a GNU compiler or it could be XL on P8.
+    KOKKOS_CXXFLAGS += -mcpu=power7 -mtune=power7
+    KOKKOS_LDFLAGS  += -mcpu=power7 -mtune=power7
+  endif
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_ARCH_POWER8), 1)
   tmp := $(shell echo "\#define KOKKOS_ARCH_POWER8 1" >> KokkosCore_config.tmp )
 
@@ -742,7 +789,49 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1)
   endif
 endif
 
+# Figure out the architecture flag for ROCm.
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+  # Lets start with adding architecture defines
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KAVERI), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 701" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_KAVERI 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx701 
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_CARRIZO), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 801" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_CARRIZO 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx801 
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_FIJI), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 803" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_FIJI 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx803
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_VEGA), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 900" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_VEGA 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx900 
+  endif
+  ifeq ($(KOKKOS_INTERNAL_USE_ARCH_GFX901), 1)
+    tmp := $(shell echo "\#define KOKKOS_ARCH_ROCM 901" >> KokkosCore_config.tmp )
+    tmp := $(shell echo "\#define KOKKOS_ARCH_GFX901 1" >> KokkosCore_config.tmp )
+    KOKKOS_INTERNAL_ROCM_ARCH_FLAG := --amdgpu-target=gfx901 
+  endif
+ 
+  
+  KOKKOS_INTERNAL_HCC_PATH := $(shell which $(CXX))
+  ROCM_HCC_PATH ?= $(KOKKOS_INTERNAL_HCC_PATH:/bin/clang++=)
+
+  KOKKOS_CXXFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --cxxflags) 
+  KOKKOS_LDFLAGS += $(shell $(ROCM_HCC_PATH)/bin/hcc-config --ldflags) -lhc_am -lm 
+  KOKKOS_LDFLAGS += $(KOKKOS_INTERNAL_ROCM_ARCH_FLAG)
+
+  KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.cpp)
+  KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp)
+endif
+
 KOKKOS_INTERNAL_LS_CONFIG := $(shell ls KokkosCore_config.h 2>&1)
+
 ifeq ($(KOKKOS_INTERNAL_LS_CONFIG), KokkosCore_config.h)
   KOKKOS_INTERNAL_NEW_CONFIG := $(strip $(shell diff KokkosCore_config.h KokkosCore_config.tmp | grep define | wc -l))
 else
diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets
index a9341a907c..964ec966d5 100644
--- a/lib/kokkos/Makefile.targets
+++ b/lib/kokkos/Makefile.targets
@@ -42,6 +42,17 @@ Kokkos_Cuda_Locks.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_C
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Locks.cpp
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+Kokkos_ROCm_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Exec.cpp
+Kokkos_ROCm_Space.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Space.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Space.cpp
+Kokkos_ROCm_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Task.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Task.cpp
+Kokkos_ROCm_Impl.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Impl.cpp
+	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/ROCm/Kokkos_ROCm_Impl.cpp
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
 Kokkos_ThreadsExec_base.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Threads/Kokkos_ThreadsExec_base.cpp
 	$(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Threads/Kokkos_ThreadsExec_base.cpp
diff --git a/lib/kokkos/README b/lib/kokkos/README
index 257a2e5db4..e5ed39ef53 100644
--- a/lib/kokkos/README
+++ b/lib/kokkos/README
@@ -80,6 +80,9 @@ Other compilers working:
   X86:
    Cygwin 2.1.0 64bit with gcc 4.9.3
 
+Limited testing of the following compilers on POWER7+ systems:
+  GCC 4.8.5 (on RHEL7.1 POWER7+)
+
 Known non-working combinations:
   Power8:
    Pthreads backend
@@ -171,3 +174,22 @@ Contributions to Kokkos are welcome. In order to do so, please open an issue
 where a feature request or bug can be discussed. Then issue a pull request
 with your contribution. Pull requests must be issued against the develop branch. 
 
+===========================================================================
+====Citing Kokkos==========================================================
+===========================================================================
+
+If you publish work which mentions Kokkos, please cite the following paper:
+
+@article{CarterEdwards20143202,
+title = "Kokkos: Enabling manycore performance portability through polymorphic memory access patterns ",
+journal = "Journal of Parallel and Distributed Computing ",
+volume = "74",
+number = "12",
+pages = "3202 - 3216",
+year = "2014",
+note = "Domain-Specific Languages and High-Level Frameworks for High-Performance Computing ",
+issn = "0743-7315",
+doi = "https://doi.org/10.1016/j.jpdc.2014.07.003",
+url = "http://www.sciencedirect.com/science/article/pii/S0743731514001257",
+author = "H. Carter Edwards and Christian R. Trott and Daniel Sunderland"
+}
diff --git a/lib/kokkos/config/kokkos-promotion.txt b/lib/kokkos/config/kokkos-promotion.txt
new file mode 100644
index 0000000000..d56298b416
--- /dev/null
+++ b/lib/kokkos/config/kokkos-promotion.txt
@@ -0,0 +1,140 @@
+Summary:
+
+- Step 1: Testing Kokkos itself using test_all_sandia
+
+- Step 2: Testing of Kokkos integrated into Trilinos (config/trilinos-integration/*.sh)
+
+- Step 3: Locally update CHANGELOG, merge into master, edit config/master_history.txt
+
+- Step 4: Locally snapshot new master into corresponding Trilinos branch (develop or temporary), push with checking-test-sems.sh
+
+- Step 5: Push local Kokkos master to GitHub (need Owner approval)
+
+Steps 1, 2, and 4 include testing that may fail. These failures must be fixed either by pull requests to Kokkos develop, or by creating a new Trilinos branch for parts of Trilinos that must be updated. This is what usually takes the most time.
+
+
+// -------------------------------------------------------------------------------- //
+
+
+Step 1: The following should be repeated on enough machines to cover all
+supported compilers. Those machines are:
+
+    kokkos-dev
+    ??? <- TODO: identify other machines
+
+  1.1. Clone kokkos develop branch (or just switch to it)
+
+         git clone -b develop git@github.com:kokkos/kokkos.git
+         cd kokkos
+
+  1.2. Create a testing directory
+
+         mkdir testing
+         cd testing
+
+  1.3. Run the test_all_sandia script with no options to test all compilers
+
+         nohup ../config/test_all_sandia &
+         tail -f nohup.out                   # to watch progress
+
+// -------------------------------------------------------------------------------- //
+
+Step 2:
+  2.1. Build and test Trilinos with 4 different configurations; Run scripts for white and shepard that are provided in kokkos/config/trilinos-integration. These scripts load their own modules/environment, so don't require preparation. You can run all four at the same time, use separate directories for each.
+
+         mkdir serial
+         cd serial
+         nohup KOKKOS_PATH/config/trilinos-integration/shepard_jenkins_run_script_serial_intel &
+
+  2.2. Compare the compile errors and test failures between updated and pristine versions. There may be compile failures that happen in both, tests that fail in both, and there may be tests that only fail some times (thus, rerun tests manually as needed).
+
+// -------------------------------------------------------------------------------- //
+
+Step 3: This step should be run on kokkos-dev
+
+  3.1. If you don't have a GitHub token already, generate one for yourself (this will give you TOKEN):
+
+       https://github.com/settings/tokens
+
+  3.2. Get a clean copy of the Kokkos develop branch
+
+       git clone -b develop git@github.com:kokkos/kokkos.git
+       cd kokkos
+
+  3.3. Generate the initial changelog. Use the most recent tag as OLDTAG (`git tag -l` can show you all tags). The NEWTAG is the new version number, e.g. "2.04.00". RUN THIS OUTSIDE THE KOKKOS SOURCE TREE!
+
+       module load ruby/2.3.1/gcc/5.3.0
+       gitthub_changelog_generator kokkos/kokkos --token TOKEN --no-pull-requests --include-labels 'InDevelop' --enhancement-labels 'enhancement,Feature Request' --future-release 'NEWTAG' --between-tags 'NEWTAG,OLDTAG'
+       cat CHANGELOG.md
+
+  3.4. Manually cleanup and commit the change log. Pushing to develop requires Owner permission.
+       (Copy the new section from the generated CHANGELOG.md to KOKKOS_PATH/CHANGELOG.md)
+       (Make desired changes to CHANGELOG.md to enhance clarity (remove issues not noteworthy))
+       (Commit and push the CHANGELOG.md to develop)
+
+  3.5. Merge develop into master. DO NOT FAST-FORWARD THE MERGE!!!!
+
+       (From kokkos directory):
+       git checkout master
+       git merge --no-ff origin/develop
+
+  3.6. Update the tag in kokkos/config/master_history.txt
+
+       Tag description: MajorNumber.MinorNumber.WeeksSinceMinorNumberUpdate
+       Tag field widths: #.#.##
+       date description: month:day:year
+       date field widths: ##:##:####
+       master description: SHA1 of previous master commit (use `git log`?)
+       develop description: SHA1 of merged develop branch
+       SHA1 field width: ######## (8 chars)
+
+       # Append to config/master_history.txt:
+
+       tag:  2.03.13    date: 07:27:2017    master: da314444    develop: 29ccb58a
+       
+       git commit --amend -a
+
+
+  3.7. Create the new tag:
+
+       git tag -a #.#.##
+
+         (type the following into the tag message (same as for step 4.3))
+         tag: #.#.##
+         date: mm/dd/yyyy
+         master: sha1
+         develop: sha1
+
+  3.8. DO NOT PUSH YET !!!
+
+
+// -------------------------------------------------------------------------------- //
+
+Step 4: This step can be done on any SEMS machine (e.g. kokkos-dev). Actually, the checkin step requires lots of disk space and RAM. Use ceerws1113 if you have access to it.
+
+  4.1 Clone the Trilinos corresponding branch (or just switch to it)
+
+        git clone -b develop git@github.com:trilinos/Trilinos.git
+        TRILINOS_PATH=$PWD/Trilinos
+
+  4.2 Snapshot Kokkos into Trilinos - this requires python/2.7.9 and that both Trilinos and Kokkos be clean - no untracked or modified files. Run the following outside of the Kokkos and Trilinos source trees.
+
+        module load sems-python/2.7.9
+        python KOKKOS_PATH/config/snapshot.py KOKKOS_PATH TRILINOS_PATH/packages
+
+  4.3. Run checkin-test to push to trilinos using the CI build modules (gcc/4.9.3)
+
+       cd TRILINOS_PATH
+       mkdir CHECKIN
+       cd CHECKIN
+       nohup ../cmake/std/sems/checkin-test-sems.sh --do-all --push &
+
+  4.4. If there are failures, fix and backtrack. Otherwise, go to next step
+
+// -------------------------------------------------------------------------------- //
+
+Step 5: Push Kokkos master to GitHub (requires Owner permission).
+      
+       cd KOKKOS_PATH
+       git push --follow-tags origin master 
+
diff --git a/lib/kokkos/config/master_history.txt b/lib/kokkos/config/master_history.txt
index 0447db4b2b..96b05c02e1 100644
--- a/lib/kokkos/config/master_history.txt
+++ b/lib/kokkos/config/master_history.txt
@@ -8,3 +8,4 @@ tag:  2.02.15    date: 02:10:2017    master: 8c64cd93    develop: 28dea8b6
 tag:  2.03.00    date: 04:25:2017    master: 120d9ce7    develop: 015ba641
 tag:  2.03.05    date: 05:27:2017    master: 36b92f43    develop: 79073186
 tag:  2.03.13    date: 07:27:2017    master: da314444    develop: 29ccb58a
+tag:  2.04.00    date: 08:16:2017    master: 54eb75c0    develop: 32fb8ee1
diff --git a/lib/kokkos/config/test_all_sandia b/lib/kokkos/config/test_all_sandia
index 005cd20721..e6fcaad261 100755
--- a/lib/kokkos/config/test_all_sandia
+++ b/lib/kokkos/config/test_all_sandia
@@ -167,7 +167,6 @@ if [ "$MACHINE" = "sems" ]; then
                "intel/15.0.2 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "intel/16.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "intel/16.0.3 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
-               "intel/17.0.1 $BASE_MODULE_LIST $INTEL_BUILD_LIST icpc $INTEL_WARNING_FLAGS"
                "clang/3.6.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.7.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
                "clang/3.8.1 $BASE_MODULE_LIST $CLANG_BUILD_LIST clang++ $CLANG_WARNING_FLAGS"
diff --git a/lib/kokkos/core/cmake/KokkosCore_config.h.in b/lib/kokkos/core/cmake/KokkosCore_config.h.in
index 621cd54e1c..599c6b0224 100644
--- a/lib/kokkos/core/cmake/KokkosCore_config.h.in
+++ b/lib/kokkos/core/cmake/KokkosCore_config.h.in
@@ -1,15 +1,15 @@
-#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
-#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
-#else
-#define KOKKOS_CORE_CONFIG_H
-#endif
-
 /* The trivial 'src/build_common.sh' creates a config
  * that must stay in sync with this file.
  */
 #cmakedefine KOKKOS_FOR_SIERRA
 
-#ifndef KOKKOS_FOR_SIERRA
+#if !defined(KOKKOS_FOR_SIERRA)
+
+#if !defined(KOKKOS_MACROS_HPP) || defined(KOKKOS_CORE_CONFIG_H)
+#error "Don't include KokkosCore_config.h directly; include Kokkos_Macros.hpp instead."
+#else
+#define KOKKOS_CORE_CONFIG_H
+#endif
 
 #cmakedefine KOKKOS_HAVE_CUDA
 #cmakedefine KOKKOS_HAVE_OPENMP
@@ -93,12 +93,6 @@
 #cmakedefine KOKKOS_ARCH_PASCAL60 1
 #cmakedefine KOKKOS_ARCH_PASCAL61 1
 
-// Don't forbid users from defining this macro on the command line,
-// but still make sure that CMake logic can control its definition.
-#ifndef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-#cmakedefine KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA 1
-#endif
-
 // TODO: These are currently not used in Kokkos.  Should they be removed?
 #cmakedefine KOKKOS_HAVE_MPI
 #cmakedefine KOKKOS_HAVE_CUSPARSE
@@ -107,4 +101,4 @@
 #cmakedefine KOKKOS_USING_DEPRECATED_VIEW
 #cmakedefine KOKKOS_HAVE_CXX11
 
-#endif // KOKKOS_FOR_SIERRA
+#endif // !defined(KOKKOS_FOR_SIERRA)
diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt
index 492470d05d..0d5d97a829 100644
--- a/lib/kokkos/core/src/CMakeLists.txt
+++ b/lib/kokkos/core/src/CMakeLists.txt
@@ -9,30 +9,6 @@ TRIBITS_ADD_OPTION_AND_DEFINE(
 ASSERT_DEFINED(${PROJECT_NAME}_ENABLE_CXX11)
 ASSERT_DEFINED(${PACKAGE_NAME}_ENABLE_CUDA)
 
-# Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA governs whether Kokkos allows
-# use of lambdas at the outer level of parallel dispatch (that is, as
-# the argument to an outer parallel_for, parallel_reduce, or
-# parallel_scan).  This works with non-CUDA execution spaces if C++11
-# is enabled.  It does not currently work with public releases of
-# CUDA.  If that changes, please change the default here to ON if CUDA
-# and C++11 are ON.
-IF (${PROJECT_NAME}_ENABLE_CXX11)
-  IF (${PACKAGE_NAME}_ENABLE_CUDA)
-    SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT OFF)
-  ELSE ()
-    SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT ON)
-  ENDIF ()
-ELSE ()
-  SET(Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT OFF)
-ENDIF ()
-
-TRIBITS_ADD_OPTION_AND_DEFINE(
-  Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA
-  KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-  "Whether Kokkos allows use of lambdas at the outer level of parallel dispatch (that is, as the argument to an outer parallel_for, parallel_reduce, or parallel_scan).  This requires C++11.  It also does not currently work with public releases of CUDA.  As a result, even if C++11 is enabled, this will be OFF by default if CUDA is enabled.  If this option is ON, the macro KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA will be defined.  For compatibility with Kokkos' Makefile build system, it is also possible to define that macro on the command line."
-  ${Kokkos_ENABLE_CXX11_DISPATCH_LAMBDA_DEFAULT}
-  )
-
 TRIBITS_CONFIGURE_FILE(${PACKAGE_NAME}_config.h)
 
 INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR})
diff --git a/lib/kokkos/core/src/Kokkos_Array.hpp b/lib/kokkos/core/src/Kokkos_Array.hpp
index abb263b7cc..43e6386b54 100644
--- a/lib/kokkos/core/src/Kokkos_Array.hpp
+++ b/lib/kokkos/core/src/Kokkos_Array.hpp
@@ -152,10 +152,10 @@ public:
   KOKKOS_INLINE_FUNCTION pointer       data()       { return pointer(0) ; }
   KOKKOS_INLINE_FUNCTION const_pointer data() const { return const_pointer(0); }
 
-  ~Array() = default ;
-  Array() = default ;
-  Array( const Array & ) = default ;
-  Array & operator = ( const Array & ) = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED Array( const Array & ) = default ;
+  KOKKOS_FUNCTION_DEFAULTED Array & operator = ( const Array & ) = default ;
 
   // Some supported compilers are not sufficiently C++11 compliant
   // for default move constructor and move assignment operator.
@@ -209,7 +209,7 @@ public:
   KOKKOS_INLINE_FUNCTION pointer       data()       { return m_elem ; }
   KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem ; }
 
-  ~Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~Array() = default ;
   Array() = delete ;
   Array( const Array & rhs ) = delete ;
 
@@ -278,7 +278,7 @@ public:
   KOKKOS_INLINE_FUNCTION pointer       data()       { return m_elem ; }
   KOKKOS_INLINE_FUNCTION const_pointer data() const { return m_elem ; }
 
-  ~Array() = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~Array() = default ;
   Array()  = delete ;
   Array( const Array & ) = delete ;
 
diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp
index 3c8673c66a..54a97a16c1 100644
--- a/lib/kokkos/core/src/Kokkos_Atomic.hpp
+++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp
@@ -80,6 +80,11 @@
 // Compiling NVIDIA device code, must use Cuda atomics:
 
 #define KOKKOS_ENABLE_CUDA_ATOMICS
+
+#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU)
+
+#define KOKKOS_ENABLE_ROCM_ATOMICS
+
 #endif
 
 #if ! defined( KOKKOS_ENABLE_GNU_ATOMICS ) && \
@@ -154,6 +159,19 @@ const char * atomic_query_version()
 
 } // namespace Kokkos
 
+#if defined( KOKKOS_ENABLE_ROCM )
+#include 
+namespace Kokkos {
+namespace Impl {
+extern KOKKOS_INLINE_FUNCTION
+bool lock_address_rocm_space(void* ptr);
+
+extern KOKKOS_INLINE_FUNCTION
+void unlock_address_rocm_space(void* ptr);
+}
+}
+#endif
+
 #ifdef _WIN32
 #include "impl/Kokkos_Atomic_Windows.hpp"
 #else
diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp
index 1fe964a6d2..26b47a8b74 100644
--- a/lib/kokkos/core/src/Kokkos_Complex.hpp
+++ b/lib/kokkos/core/src/Kokkos_Complex.hpp
@@ -107,6 +107,11 @@ public:
     re_ (val), im_ (0.0)
   {}
 
+  // BUG HCC WORKAROUND
+  KOKKOS_INLINE_FUNCTION complex( const RealType& re, const RealType& im):
+    re_ (re), im_ (im)
+  {}
+ 
   //! Constructor that takes the real and imaginary parts.
   template
   KOKKOS_INLINE_FUNCTION complex (const RealType1& re, const RealType2& im) :
@@ -227,6 +232,16 @@ public:
     return re_;
   }
 
+  //! Set the imaginary part of this complex number.
+  KOKKOS_INLINE_FUNCTION void imag (RealType v) {
+    im_ = v;
+  }
+
+  //! Set the real part of this complex number.
+  KOKKOS_INLINE_FUNCTION void real (RealType v) {
+    re_ = v;
+  }
+
   KOKKOS_INLINE_FUNCTION
   complex& operator += (const complex& src) {
     re_ += src.re_;
@@ -299,7 +314,7 @@ public:
     // Scale (by the "1-norm" of y) to avoid unwarranted overflow.
     // If the real part is +/-Inf and the imaginary part is -/+Inf,
     // this won't change the result.
-    const RealType s = ::fabs (y.real ()) + ::fabs (y.imag ());
+    const RealType s = std::fabs (y.real ()) + std::fabs (y.imag ());
 
     // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0.
     // In that case, the relation x/y == (x/s) / (y/s) doesn't hold,
@@ -537,7 +552,7 @@ operator / (const complex& x, const complex& y) {
   // Scale (by the "1-norm" of y) to avoid unwarranted overflow.
   // If the real part is +/-Inf and the imaginary part is -/+Inf,
   // this won't change the result.
-  const RealType s = ::fabs (real (y)) + ::fabs (imag (y));
+  const RealType s = std::fabs (real (y)) + std::fabs (imag (y));
 
   // If s is 0, then y is zero, so x/y == real(x)/0 + i*imag(x)/0.
   // In that case, the relation x/y == (x/s) / (y/s) doesn't hold,
diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp
index ddb11d2894..3748c35eb0 100644
--- a/lib/kokkos/core/src/Kokkos_Core.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core.hpp
@@ -74,6 +74,10 @@
 #include 
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+#include 
+#endif
+
 #include 
 #include 
 #include 
diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
index 8c080f7a8f..29001e19ed 100644
--- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
+++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp
@@ -122,6 +122,13 @@ class CudaHostPinnedSpace;  ///< Memory space on Host accessible to Cuda GPU
 class Cuda;                 ///< Execution space for Cuda GPU
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+namespace Experimental {
+class ROCmSpace ;            ///< Memory space on ROCm GPU
+class ROCm ;                 ///< Execution space for ROCm GPU
+}
+#endif
+
 template
 struct Device;
 
@@ -140,6 +147,8 @@ namespace Kokkos {
   typedef Cuda DefaultExecutionSpace;
 #elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
   typedef Experimental::OpenMPTarget DefaultExecutionSpace ;
+#elif defined ( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM )
+  typedef Experimental::ROCm DefaultExecutionSpace ;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
   typedef OpenMP DefaultExecutionSpace;
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
@@ -185,6 +194,8 @@ namespace Impl {
 
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA ) && defined( KOKKOS_ENABLE_CUDA )
 typedef Kokkos::CudaSpace  ActiveExecutionMemorySpace;
+#elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU )
+typedef Kokkos::HostSpace  ActiveExecutionMemorySpace ;
 #elif defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST )
 typedef Kokkos::HostSpace  ActiveExecutionMemorySpace;
 #else
diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp
index 93b3fa5ca9..f089c16ad2 100644
--- a/lib/kokkos/core/src/Kokkos_Crs.hpp
+++ b/lib/kokkos/core/src/Kokkos_Crs.hpp
@@ -98,18 +98,18 @@ public:
   typedef View row_map_type;
   typedef View entries_type;
 
-  entries_type entries;
   row_map_type row_map;
+  entries_type entries;
 
   //! Construct an empty view.
-  Crs () : entries(), row_map() {}
+  Crs() : row_map(), entries() {}
 
   //! Copy constructor (shallow copy).
-  Crs (const Crs& rhs) : entries (rhs.entries), row_map (rhs.row_map)
+  Crs(const Crs& rhs) : row_map(rhs.row_map), entries(rhs.entries)
   {}
 
   template
-  Crs (const EntriesType& entries_,const RowMapType& row_map_) : entries (entries_), row_map (row_map_)
+  Crs(const RowMapType& row_map_, const EntriesType& entries_) : row_map(row_map_), entries(entries_)
   {}
 
   /** \brief  Assign to a view of the rhs array.
@@ -117,8 +117,8 @@ public:
    *          then allocated memory is deallocated.
    */
   Crs& operator= (const Crs& rhs) {
-    entries = rhs.entries;
     row_map = rhs.row_map;
+    entries = rhs.entries;
     return *this;
   }
 
@@ -151,7 +151,7 @@ void get_crs_transpose_counts(
 
 template< class OutCounts,
           class InCrs>
-void get_crs_row_map_from_counts(
+typename OutCounts::value_type get_crs_row_map_from_counts(
     OutCounts& out,
     InCrs const& in,
     std::string const& name = "row_map");
@@ -204,18 +204,20 @@ class CrsRowMapFromCounts {
   using execution_space = typename InCounts::execution_space;
   using value_type = typename OutRowMap::value_type;
   using index_type = typename InCounts::size_type;
+  using last_value_type = Kokkos::View;
  private:
-  InCounts in;
-  OutRowMap out;
+  InCounts m_in;
+  OutRowMap m_out;
+  last_value_type m_last_value;
  public:
   KOKKOS_INLINE_FUNCTION
   void operator()(index_type i, value_type& update, bool final_pass) const {
-    update += in(i);
-    if (final_pass) {
-      out(i + 1) = update;
-      if (i == 0) {
-        out(0) = 0;
-      }
+    if (i < m_in.size()) {
+      update += m_in(i);
+      if (final_pass) m_out(i + 1) = update;
+    } else if (final_pass) {
+      m_out(0) = 0;
+      m_last_value() = update;
     }
   }
   KOKKOS_INLINE_FUNCTION
@@ -226,12 +228,16 @@ class CrsRowMapFromCounts {
   }
   using self_type = CrsRowMapFromCounts;
   CrsRowMapFromCounts(InCounts const& arg_in, OutRowMap const& arg_out):
-    in(arg_in),out(arg_out) {
+    m_in(arg_in), m_out(arg_out), m_last_value("last_value") {
+  }
+  value_type execute() {
     using policy_type = RangePolicy;
     using closure_type = Kokkos::Impl::ParallelScan;
-    closure_type closure(*this, policy_type(0, in.size()));
+    closure_type closure(*this, policy_type(0, m_in.size() + 1));
     closure.execute();
-    execution_space::fence();
+    auto last_value = Kokkos::create_mirror_view(m_last_value);
+    Kokkos::deep_copy(last_value, m_last_value);
+    return last_value();
   }
 };
 
@@ -297,13 +303,14 @@ void get_crs_transpose_counts(
 
 template< class OutRowMap,
           class InCounts>
-void get_crs_row_map_from_counts(
+typename OutRowMap::value_type get_crs_row_map_from_counts(
     OutRowMap& out,
     InCounts const& in,
     std::string const& name) {
   out = OutRowMap(ViewAllocateWithoutInitializing(name), in.size() + 1);
   Kokkos::Impl::Experimental::
     CrsRowMapFromCounts functor(in, out);
+  return functor.execute();
 }
 
 template< class DataType,
@@ -328,6 +335,65 @@ void transpose_crs(
     FillCrsTransposeEntries entries_functor(in, out);
 }
 
+template< class CrsType,
+          class Functor>
+struct CountAndFill {
+  using data_type = typename CrsType::size_type;
+  using size_type = typename CrsType::size_type;
+  using row_map_type = typename CrsType::row_map_type;
+  using entries_type = typename CrsType::entries_type;
+  using counts_type = row_map_type;
+  CrsType m_crs;
+  Functor m_functor;
+  counts_type m_counts;
+  struct Count {};
+  KOKKOS_INLINE_FUNCTION void operator()(Count, size_type i) const {
+    m_counts(i) = m_functor(i, nullptr);
+  }
+  struct Fill {};
+  KOKKOS_INLINE_FUNCTION void operator()(Fill, size_type i) const {
+    auto j = m_crs.row_map(i);
+    data_type* fill = &(m_crs.entries(j));
+    m_functor(i, fill);
+  }
+  using self_type = CountAndFill;
+  CountAndFill(CrsType& crs, size_type nrows, Functor const& f):
+    m_crs(crs),
+    m_functor(f)
+  {
+    using execution_space = typename CrsType::execution_space;
+    m_counts = counts_type("counts", nrows);
+    {
+    using count_policy_type = RangePolicy;
+    using count_closure_type =
+      Kokkos::Impl::ParallelFor;
+    const count_closure_type closure(*this, count_policy_type(0, nrows));
+    closure.execute();
+    }
+    auto nentries = Kokkos::Experimental::
+      get_crs_row_map_from_counts(m_crs.row_map, m_counts);
+    m_counts = counts_type();
+    m_crs.entries = entries_type("entries", nentries);
+    {
+    using fill_policy_type = RangePolicy;
+    using fill_closure_type =
+      Kokkos::Impl::ParallelFor;
+    const fill_closure_type closure(*this, fill_policy_type(0, nrows));
+    closure.execute();
+    }
+    crs = m_crs;
+  }
+};
+
+template< class CrsType,
+          class Functor>
+void count_and_fill_crs(
+    CrsType& crs,
+    typename CrsType::size_type nrows,
+    Functor const& f) {
+  Kokkos::Experimental::CountAndFill(crs, nrows, f);
+}
+
 }} // namespace Kokkos::Experimental
 
 #endif /* #define KOKKOS_CRS_HPP */
diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp
index 250ef6630a..7137eaae4b 100644
--- a/lib/kokkos/core/src/Kokkos_Macros.hpp
+++ b/lib/kokkos/core/src/Kokkos_Macros.hpp
@@ -96,6 +96,14 @@
 
 //----------------------------------------------------------------------------
 
+#if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \
+    defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_QTHREADS) || \
+    defined(KOKKOS_ENABLE_ROCM) || defined(KOKKOS_ENABLE_OPENMPTARGET)
+  #define KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND
+#endif
+
+#define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+
 #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
   // Compiling with a CUDA compiler.
   //
@@ -133,6 +141,9 @@
 
     #if ( CUDA_VERSION < 8000 ) && defined( __NVCC__ )
       #define KOKKOS_LAMBDA [=]__device__
+      #if defined( KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND )
+        #undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+      #endif
     #else
       #define KOKKOS_LAMBDA [=]__host__ __device__
 
@@ -141,16 +152,13 @@
       #endif
     #endif
 
-    #define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA 1
-  #endif
-#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
-
-#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-   // Cuda version 8.0 still needs the functor wrapper
-   #if /* ( CUDA_VERSION < 8000 ) && */  defined( __NVCC__ )
+    #if defined( __NVCC__ )
       #define KOKKOS_IMPL_NEED_FUNCTOR_WRAPPER
-   #endif
-#endif
+    #endif
+  #else // !defined(KOKKOS_ENABLE_CUDA_LAMBDA)
+    #undef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
+  #endif // !defined(KOKKOS_ENABLE_CUDA_LAMBDA)
+#endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ )
 
 //----------------------------------------------------------------------------
 // Language info: C++, CUDA, OPENMP
@@ -161,8 +169,20 @@
   #define KOKKOS_FORCEINLINE_FUNCTION  __device__  __host__  __forceinline__
   #define KOKKOS_INLINE_FUNCTION       __device__  __host__  inline
   #define KOKKOS_FUNCTION              __device__  __host__
+  #ifdef KOKKOS_COMPILER_CLANG
+  #define KOKKOS_FUNCTION_DEFAULTED KOKKOS_FUNCTION
+  #endif
 #endif // #if defined( __CUDA_ARCH__ )
 
+#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ )
+
+  #define KOKKOS_FORCEINLINE_FUNCTION  __attribute__((amp,cpu)) inline
+  #define KOKKOS_INLINE_FUNCTION       __attribute__((amp,cpu)) inline
+  #define KOKKOS_FUNCTION              __attribute__((amp,cpu))
+  #define KOKKOS_LAMBDA                [=] __attribute__((amp,cpu))
+  #define KOKKOS_FUNCTION_DEFAULTED    KOKKOS_FUNCTION
+#endif
+
 #if defined( _OPENMP )
   //  Compiling with OpenMP.
   //  The value of _OPENMP is an integer value YYYYMM
@@ -179,15 +199,6 @@
   // Host code is compiled again with another compiler.
   // Device code is compile to 'ptx'.
   #define KOKKOS_COMPILER_NVCC __NVCC__
-#else
-  #if !defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
-    #if !defined( KOKKOS_ENABLE_CUDA ) // Compiling with clang for Cuda does not work with LAMBDAs either
-      // CUDA (including version 6.5) does not support giving lambdas as
-      // arguments to global functions. Thus its not currently possible
-      // to dispatch lambdas from the host.
-      #define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA 1
-    #endif
-  #endif
 #endif // #if defined( __NVCC__ )
 
 #if !defined( KOKKOS_LAMBDA )
@@ -321,6 +332,10 @@
   //#define KOKKOS_ENABLE_PRAGMA_LOOPCOUNT 1
   //#define KOKKOS_ENABLE_PRAGMA_VECTOR 1
   //#define KOKKOS_ENABLE_PRAGMA_SIMD 1
+
+  #if ! defined( KOKKOS_ENABLE_ASM )
+    #define KOKKOS_ENABLE_ASM 1
+  #endif
 #endif
 
 //----------------------------------------------------------------------------
@@ -397,6 +412,10 @@
   #define KOKKOS_FUNCTION /**/
 #endif
 
+#if !defined( KOKKOS_FUNCTION_DEFAULTED )
+  #define KOKKOS_FUNCTION_DEFAULTED /**/
+#endif
+
 //----------------------------------------------------------------------------
 // Define empty macro for restrict if necessary:
 
@@ -424,6 +443,7 @@
 // There is zero or one default execution space specified.
 
 #if 1 < ( ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) ? 1 : 0 ) + \
+          ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \
           ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \
@@ -435,6 +455,7 @@
 // If default is not specified then chose from enabled execution spaces.
 // Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL
 #if   defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA )
+#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP )
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS )
@@ -442,6 +463,8 @@
 #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL )
 #elif defined( KOKKOS_ENABLE_CUDA )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA
+#elif defined( KOKKOS_ENABLE_ROCM )
+  #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM
 #elif defined( KOKKOS_ENABLE_OPENMPTARGET )
   #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET
 #elif defined( KOKKOS_ENABLE_OPENMP )
@@ -459,6 +482,8 @@
 
 #if defined( __CUDACC__ ) && defined( __CUDA_ARCH__ ) && defined( KOKKOS_ENABLE_CUDA )
   #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA
+#elif   defined( __HCC__ ) && defined( __HCC_ACCELERATOR__ ) && defined( KOKKOS_ENABLE_ROCM )
+  #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_ROCM_GPU
 #else
   #define KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST
 #endif
diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
index 1da936067d..4ba5812f9e 100644
--- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
+++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp
@@ -233,12 +233,24 @@ public:
 
   //--------------------------------------------------------------------------
 
-  MemoryPool() = default ;
   MemoryPool( MemoryPool && ) = default ;
   MemoryPool( const MemoryPool & ) = default ;
   MemoryPool & operator = ( MemoryPool && ) = default ;
   MemoryPool & operator = ( const MemoryPool & ) = default ;
 
+  MemoryPool()
+    : m_tracker()
+    , m_sb_state_array(0)
+    , m_sb_state_size(0)
+    , m_sb_size_lg2(0)
+    , m_max_block_size_lg2(0)
+    , m_min_block_size_lg2(0)
+    , m_sb_count(0)
+    , m_hint_offset(0)
+    , m_data_offset(0)
+    , m_unused_padding(0)
+    {}
+
   /**\brief  Allocate a memory pool from 'memspace'.
    *
    *  The memory pool will have at least 'min_total_alloc_size' bytes
diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
index 9df6d4ba09..c392fc5b9a 100644
--- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
+++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp
@@ -1016,7 +1016,7 @@ parallel_reduce( std::string const  & arg_label
 
   //------------------------------
 
-  #if (KOKKOS_ENABLE_PROFILING)
+  #if defined(KOKKOS_ENABLE_PROFILING)
   uint64_t kpID = 0;
   if(Kokkos::Profiling::profileLibraryLoaded()) {
     Kokkos::Profiling::beginParallelReduce(arg_label, 0, &kpID);
@@ -1042,7 +1042,7 @@ parallel_reduce( std::string const  & arg_label
 
   //------------------------------
 
-  #if (KOKKOS_ENABLE_PROFILING)
+  #if defined(KOKKOS_ENABLE_PROFILING)
   if(Kokkos::Profiling::profileLibraryLoaded()) {
     Kokkos::Profiling::endParallelReduce(kpID);
   }
diff --git a/lib/kokkos/core/src/Kokkos_ROCm.hpp b/lib/kokkos/core/src/Kokkos_ROCm.hpp
new file mode 100644
index 0000000000..b13b0b01de
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_ROCm.hpp
@@ -0,0 +1,220 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_ROCM_HPP
+#define KOKKOS_ROCM_HPP
+
+#include 
+
+#if defined( KOKKOS_ENABLE_ROCM )
+#include 
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+/*--------------------------------------------------------------------------*/
+
+#include 
+#include 
+#include 
+
+#if defined( __HCC_ACCELERATOR__ )
+
+using namespace ::Concurrency::precise_math ;
+
+#endif
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+class ROCmExec ;
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+/// \class ROCm
+/// \brief Kokkos device for multicore processors in the host memory space.
+class ROCm {
+public:
+  //------------------------------------
+  //! \name Type declarations that all Kokkos devices must provide.
+  //@{
+
+  //! Tag this class as a kokkos execution space
+  typedef ROCm                  execution_space ;
+  typedef ROCmSpace             memory_space ;
+  typedef Kokkos::Device device_type;
+
+  typedef LayoutLeft            array_layout ;
+  typedef HostSpace::size_type  size_type ;
+
+  typedef ScratchMemorySpace< ROCm > scratch_memory_space ;
+
+  ~ROCm() {}
+  ROCm();
+//  explicit ROCm( const int instance_id );
+
+  ROCm( ROCm && ) = default ;
+  ROCm( const ROCm & ) = default ;
+  ROCm & operator = ( ROCm && ) = default ;
+  ROCm & operator = ( const ROCm & ) = default ;
+
+
+  //@}
+  //------------------------------------
+  //! \name Functions that all Kokkos devices must implement.
+  //@{
+
+  KOKKOS_INLINE_FUNCTION static int in_parallel() {
+#if defined( __HCC_ACCELERATOR__ )
+    return true;
+#else
+    return false;
+#endif
+  }
+
+  /** \brief  Set the device in a "sleep" state. */
+  static bool sleep() ;
+
+  /** \brief Wake the device from the 'sleep' state. A noop for OpenMP. */
+  static bool wake() ;
+
+  /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */
+  static void fence() ;
+
+  /// \brief Print configuration information to the given output stream.
+  static void print_configuration( std::ostream & , const bool detail = false );
+
+  /// \brief Free any resources being consumed by the device.
+  static void finalize() ;
+
+  /** \brief  Initialize the device.
+   *
+   */
+  struct SelectDevice {
+    int rocm_device_id ;
+    SelectDevice() : rocm_device_id(1) {}
+    explicit SelectDevice( int id ) : rocm_device_id( id+1 ) {}
+  };
+
+  int          rocm_device() const { return m_device ; }
+  bool         isAPU();
+  bool         isAPU(int device);
+
+  static void initialize( const SelectDevice = SelectDevice());
+
+  static int is_initialized();
+
+//  static size_type device_arch();
+
+//  static size_type detect_device_count();
+
+
+  static int concurrency() ;
+  static const char* name();
+private:
+  int          m_device ;
+
+};
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+struct MemorySpaceAccess
+  < Kokkos::Experimental::ROCmSpace
+  , Kokkos::Experimental::ROCm::scratch_memory_space
+  >
+{
+  enum { assignable = false };
+  enum { accessible = true };
+  enum { deepcopy   = false };
+};
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::Experimental::ROCm::memory_space
+  , Kokkos::Experimental::ROCm::scratch_memory_space
+  >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
+};
+
+template<>
+struct VerifyExecutionCanAccessMemorySpace
+  < Kokkos::HostSpace
+  , Kokkos::Experimental::ROCm::scratch_memory_space
+  >
+{
+  enum { value = false };
+  inline static void verify( void ) { Experimental::ROCmSpace::access_error(); }
+  inline static void verify( const void * p ) { Experimental::ROCmSpace::access_error(p); }
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+
+#include 
+#include 
+
+#endif
+#endif
+
+
diff --git a/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp
new file mode 100644
index 0000000000..dce6a3cb3f
--- /dev/null
+++ b/lib/kokkos/core/src/Kokkos_ROCmSpace.hpp
@@ -0,0 +1,622 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_ROCMSPACE_HPP
+#define KOKKOS_ROCMSPACE_HPP
+
+#include 
+
+#if defined( KOKKOS_ENABLE_ROCM )
+
+#include 
+#include 
+#include 
+
+#include 
+
+
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+/** \brief  ROCm on-device memory management */
+
+class ROCmSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  typedef ROCmSpace             memory_space ;
+  typedef Kokkos::Experimental::ROCm          execution_space ;
+  typedef Kokkos::Device device_type;
+
+  typedef unsigned int          size_type ;
+
+  /*--------------------------------*/
+
+  ROCmSpace();
+  ROCmSpace( ROCmSpace && rhs ) = default ;
+  ROCmSpace( const ROCmSpace & rhs ) = default ;
+  ROCmSpace & operator = ( ROCmSpace && rhs ) = default ;
+  ROCmSpace & operator = ( const ROCmSpace & rhs ) = default ;
+  ~ROCmSpace() = default ;
+
+  /**\brief  Allocate untracked memory in the rocm space */
+  void * allocate( const size_t arg_alloc_size ) const ;
+
+  /**\brief  Deallocate untracked memory in the rocm space */
+  void deallocate( void * const arg_alloc_ptr
+                 , const size_t arg_alloc_size ) const ;
+
+  /**\brief Return Name of the MemorySpace */
+  static constexpr const char* name() { return m_name; };
+
+  /*--------------------------------*/
+  /** \brief  Error reporting for HostSpace attempt to access ROCmSpace */
+  static void access_error();
+  static void access_error( const void * const );
+
+private:
+
+  int  m_device ; ///< Which ROCm device
+
+  static constexpr const char* m_name = "ROCm";
+  friend class Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > ;
+};
+
+} // namespace Experimental
+
+namespace Impl {
+
+void * rocm_device_allocate(int);
+void * rocm_hostpinned_allocate(int);
+void rocm_device_free(void * );
+
+/// \brief Initialize lock array for arbitrary size atomics.
+///
+/// Arbitrary atomics are implemented using a hash table of locks
+/// where the hash value is derived from the address of the
+/// object for which an atomic operation is performed.
+/// This function initializes the locks to zero (unset).
+void init_lock_arrays_rocm_space();
+
+/// \brief Retrieve the pointer to the lock array for arbitrary size atomics.
+///
+/// Arbitrary atomics are implemented using a hash table of locks
+/// where the hash value is derived from the address of the
+/// object for which an atomic operation is performed.
+/// This function retrieves the lock array pointer.
+/// If the array is not yet allocated it will do so.
+int* atomic_lock_array_rocm_space_ptr(bool deallocate = false);
+
+/// \brief Retrieve the pointer to the scratch array for team and thread private global memory.
+///
+/// Team and Thread private scratch allocations in
+/// global memory are aquired via locks.
+/// This function retrieves the lock array pointer.
+/// If the array is not yet allocated it will do so.
+int* scratch_lock_array_rocm_space_ptr(bool deallocate = false);
+
+/// \brief Retrieve the pointer to the scratch array for unique identifiers.
+///
+/// Unique identifiers in the range 0-ROCm::concurrency
+/// are provided via locks.
+/// This function retrieves the lock array pointer.
+/// If the array is not yet allocated it will do so.
+int* threadid_lock_array_rocm_space_ptr(bool deallocate = false);
+}
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+
+namespace Kokkos {
+namespace Experimental {
+/** \brief  Host memory that is accessible to ROCm execution space
+ *          through ROCm's host-pinned memory allocation.
+ */
+class ROCmHostPinnedSpace {
+public:
+
+  //! Tag this class as a kokkos memory space
+  /** \brief  Memory is in HostSpace so use the HostSpace::execution_space */
+  typedef HostSpace::execution_space  execution_space ;
+  typedef ROCmHostPinnedSpace         memory_space ;
+  typedef Kokkos::Device device_type;
+  typedef unsigned int                size_type ;
+
+  /*--------------------------------*/
+
+  ROCmHostPinnedSpace();
+  ROCmHostPinnedSpace( ROCmHostPinnedSpace && rhs ) = default ;
+  ROCmHostPinnedSpace( const ROCmHostPinnedSpace & rhs ) = default ;
+  ROCmHostPinnedSpace & operator = ( ROCmHostPinnedSpace && rhs ) = default ;
+  ROCmHostPinnedSpace & operator = ( const ROCmHostPinnedSpace & rhs ) = default ;
+  ~ROCmHostPinnedSpace() = default ;
+
+  /**\brief  Allocate untracked memory in the space */
+  void * allocate( const size_t arg_alloc_size ) const ;
+
+  /**\brief  Deallocate untracked memory in the space */
+  void deallocate( void * const arg_alloc_ptr
+                 , const size_t arg_alloc_size ) const ;
+
+  /**\brief Return Name of the MemorySpace */
+  static constexpr const char* name() { return m_name; };
+
+private:
+
+  static constexpr const char* m_name = "ROCmHostPinned";
+
+  /*--------------------------------*/
+};
+} // namespace Experimental
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+static_assert( Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace >::assignable , "" );
+
+//----------------------------------------
+
+template<>
+struct MemorySpaceAccess< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace > {
+  enum { assignable = false };
+  enum { accessible = false };
+  enum { deepcopy   = true };
+};
+
+template<>
+struct MemorySpaceAccess< Kokkos::HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace > {
+  // HostSpace::execution_space == ROCmHostPinnedSpace::execution_space
+  enum { assignable = true };
+  enum { accessible = true };
+  enum { deepcopy   = true };
+};
+
+//----------------------------------------
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::HostSpace > {
+  enum { assignable = false };
+  enum { accessible = false };
+  enum { deepcopy   = true };
+};
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace > {
+  // ROCmSpace::execution_space != ROCmHostPinnedSpace::execution_space
+  enum { assignable = false };
+  enum { accessible = true }; // ROCmSpace::execution_space
+  enum { deepcopy   = true };
+};
+
+
+//----------------------------------------
+// ROCmHostPinnedSpace::execution_space == HostSpace::execution_space
+// ROCmHostPinnedSpace accessible to both ROCm and Host
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::HostSpace > {
+  enum { assignable = false }; // Cannot access from ROCm
+  enum { accessible = true };  // ROCmHostPinnedSpace::execution_space
+  enum { deepcopy   = true };
+};
+
+template<>
+struct MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmSpace > {
+  enum { assignable = false }; // Cannot access from Host
+  enum { accessible = false };
+  enum { deepcopy   = true };
+};
+
+};
+//----------------------------------------
+
+} // namespace Kokkos::Impl
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Impl {
+
+hc::completion_future DeepCopyAsyncROCm( void * dst , const void * src , size_t n);
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm>
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+    fut.wait();
+//    DeepCopy (dst,src,n);
+  }
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm>( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+
+template
+struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm>
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template<> struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >
+{
+  DeepCopy( void * dst , const void * src , size_t );
+  DeepCopy( const Kokkos::Experimental::ROCm & , void * dst , const void * src , size_t );
+};
+
+template
+struct DeepCopy< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace>
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmSpace , HostSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+    fut.wait();
+//    DeepCopyROCm (dst,src,n);
+  }
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+    fut.wait();
+//    DeepCopyROCm (dst,src,n);
+  }
+};
+
+
+
+template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+//    hc::completion_future fut = DeepCopyAsyncROCm (dst,src,n);
+//    fut.wait();
+//    DeepCopyAsyncROCm (dst,src,n);
+    DeepCopy (dst,src,n);
+  }
+};
+
+template struct DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< Kokkos::Experimental::ROCmHostPinnedSpace , HostSpace , Kokkos::Experimental::ROCm>( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+
+template
+struct DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , ExecutionSpace >
+{
+  inline
+  DeepCopy( void * dst , const void * src , size_t n )
+  { (void) DeepCopy< HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace , Kokkos::Experimental::ROCm >( dst , src , n ); }
+
+  inline
+  DeepCopy( const ExecutionSpace& exec, void * dst , const void * src , size_t n )
+  {
+    exec.fence();
+    DeepCopy (dst,src,n);
+  }
+};
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+/** Running in ROCmSpace attempting to access HostSpace: error */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::Experimental::ROCmSpace , Kokkos::HostSpace >
+{
+  enum { value = false };
+  KOKKOS_INLINE_FUNCTION static void verify( void )
+    { Kokkos::abort("ROCm code attempted to access HostSpace memory"); }
+
+  KOKKOS_INLINE_FUNCTION static void verify( const void * )
+    { Kokkos::abort("ROCm code attempted to access HostSpace memory"); }
+};
+
+/** Running in ROCmSpace accessing ROCmHostPinnedSpace: ok */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::Experimental::ROCmSpace , Kokkos::Experimental::ROCmHostPinnedSpace >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) { }
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) { }
+};
+
+/** Running in ROCmSpace attempting to access an unknown space: error */
+template< class OtherSpace >
+struct VerifyExecutionCanAccessMemorySpace<
+  typename enable_if< ! is_same::value , Kokkos::Experimental::ROCmSpace >::type ,
+  OtherSpace >
+{
+  enum { value = false };
+  KOKKOS_INLINE_FUNCTION static void verify( void )
+    { Kokkos::abort("ROCm code attempted to access unknown Space memory"); }
+
+  KOKKOS_INLINE_FUNCTION static void verify( const void * )
+    { Kokkos::abort("ROCm code attempted to access unknown Space memory"); }
+};
+
+//----------------------------------------------------------------------------
+/** Running in HostSpace attempting to access ROCmSpace */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace >
+{
+  enum { value = false };
+  inline static void verify( void ) { Kokkos::Experimental::ROCmSpace::access_error(); }
+  inline static void verify( const void * p ) { Kokkos::Experimental::ROCmSpace::access_error(p); }
+};
+
+/** Running in HostSpace accessing ROCmHostPinnedSpace is OK */
+template<>
+struct VerifyExecutionCanAccessMemorySpace< Kokkos::HostSpace , Kokkos::Experimental::ROCmHostPinnedSpace >
+{
+  enum { value = true };
+  KOKKOS_INLINE_FUNCTION static void verify( void ) {}
+  KOKKOS_INLINE_FUNCTION static void verify( const void * ) {}
+};
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template<>
+class SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >
+  : public SharedAllocationRecord< void , void >
+{
+private:
+
+
+  typedef SharedAllocationRecord< void , void >  RecordBase ;
+
+  SharedAllocationRecord( const SharedAllocationRecord & ) = delete ;
+  SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ;
+
+  static void deallocate( RecordBase * );
+
+  static RecordBase s_root_record ;
+
+  const Kokkos::Experimental::ROCmSpace m_space ;
+
+protected:
+
+  ~SharedAllocationRecord();
+
+  SharedAllocationRecord( const Kokkos::Experimental::ROCmSpace        & arg_space
+                        , const std::string              & arg_label
+                        , const size_t                     arg_alloc_size
+                        , const RecordBase::function_type  arg_dealloc = & deallocate
+                        );
+
+public:
+
+  std::string get_label() const ;
+
+  static SharedAllocationRecord * allocate( const Kokkos::Experimental::ROCmSpace &  arg_space
+                                          , const std::string       &  arg_label
+                                          , const size_t               arg_alloc_size );
+
+  /**\brief  Allocate tracked memory in the space */
+  static
+  void * allocate_tracked( const Kokkos::Experimental::ROCmSpace & arg_space
+                         , const std::string & arg_label
+                         , const size_t arg_alloc_size );
+
+  /**\brief  Reallocate tracked memory in the space */
+  static
+  void * reallocate_tracked( void * const arg_alloc_ptr
+                           , const size_t arg_alloc_size );
+
+  /**\brief  Deallocate tracked memory in the space */
+  static
+  void deallocate_tracked( void * const arg_alloc_ptr );
+
+  static SharedAllocationRecord * get_record( void * arg_alloc_ptr );
+
+  static void print_records( std::ostream & , const Kokkos::Experimental::ROCmSpace & , bool detail = false );
+};
+
+template<>
+class SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >
+  : public SharedAllocationRecord< void , void >
+{
+private:
+
+  typedef SharedAllocationRecord< void , void >  RecordBase ;
+
+  SharedAllocationRecord( const SharedAllocationRecord & ) = delete ;
+  SharedAllocationRecord & operator = ( const SharedAllocationRecord & ) = delete ;
+
+  static void deallocate( RecordBase * );
+
+  static RecordBase s_root_record ;
+
+  const Kokkos::Experimental::ROCmHostPinnedSpace m_space ;
+
+protected:
+
+  ~SharedAllocationRecord();
+  SharedAllocationRecord() : RecordBase(), m_space() {}
+
+  SharedAllocationRecord( const Kokkos::Experimental::ROCmHostPinnedSpace     & arg_space
+                        , const std::string              & arg_label
+                        , const size_t                     arg_alloc_size
+                        , const RecordBase::function_type  arg_dealloc = & deallocate
+                        );
+
+public:
+
+  std::string get_label() const ;
+
+  static SharedAllocationRecord * allocate( const Kokkos::Experimental::ROCmHostPinnedSpace &  arg_space
+                                          , const std::string          &  arg_label
+                                          , const size_t                  arg_alloc_size
+                                          );
+  /**\brief  Allocate tracked memory in the space */
+  static
+  void * allocate_tracked( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space
+                         , const std::string & arg_label
+                         , const size_t arg_alloc_size );
+
+  /**\brief  Reallocate tracked memory in the space */
+  static
+  void * reallocate_tracked( void * const arg_alloc_ptr
+                           , const size_t arg_alloc_size );
+
+  /**\brief  Deallocate tracked memory in the space */
+  static
+  void deallocate_tracked( void * const arg_alloc_ptr );
+
+
+  static SharedAllocationRecord * get_record( void * arg_alloc_ptr );
+
+  static void print_records( std::ostream & , const Kokkos::Experimental::ROCmHostPinnedSpace & , bool detail = false );
+};
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_ROCM ) */
+#endif /* #define KOKKOS_ROCMSPACE_HPP */
+
diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
index fcfc91a4ee..079f80f556 100644
--- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
+++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp
@@ -681,6 +681,67 @@ public:
       return f ;
     }
 
+  template < class F >
+  KOKKOS_FUNCTION
+  Future< execution_space >
+  when_all( int narg , F const func )
+    {
+      using input_type  = decltype( func(0) );
+      using future_type = Future< execution_space > ;
+      using task_base   = Kokkos::Impl::TaskBase< void , void , void > ;
+
+      static_assert( is_future< input_type >::value
+                   , "Functor must return a Kokkos::Future" );
+
+      future_type f ;
+
+      if ( 0 == narg ) return f ;
+
+      size_t const alloc_size = m_queue->when_all_allocation_size( narg );
+
+      f.m_task =
+        reinterpret_cast< task_base * >( m_queue->allocate( alloc_size ) );
+
+      if ( f.m_task ) {
+
+        // Reference count starts at two:
+        // +1 to match decrement when task completes
+        // +1 for the future
+
+        new( f.m_task ) task_base();
+
+        f.m_task->m_queue      = m_queue ;
+        f.m_task->m_ref_count  = 2 ;
+        f.m_task->m_alloc_size = alloc_size ;
+        f.m_task->m_dep_count  = narg ;
+        f.m_task->m_task_type  = task_base::Aggregate ;
+
+        // Assign dependences, reference counts were already incremented
+
+        task_base * volatile * const dep =
+          f.m_task->aggregate_dependences();
+
+        for ( int i = 0 ; i < narg ; ++i ) {
+          const input_type arg_f = func(i);
+          if ( 0 != arg_f.m_task ) {
+
+            if ( m_queue != static_cast< queue_type * >( arg_f.m_task->m_queue ) ) {
+              Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" );
+            }
+            // Increment reference count to track subsequent assignment.
+            Kokkos::atomic_increment( &(arg_f.m_task->m_ref_count) );
+            dep[i] = arg_f.m_task ;
+          }
+        }
+
+        Kokkos::memory_fence();
+
+        m_queue->schedule_aggregate( f.m_task );
+        // this when_all may be processed at any moment
+      }
+      return f ;
+    }
+
   //----------------------------------------
 
   KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp
index 1754e4a8fb..47b105cfdc 100644
--- a/lib/kokkos/core/src/Kokkos_View.hpp
+++ b/lib/kokkos/core/src/Kokkos_View.hpp
@@ -2429,6 +2429,7 @@ template < class ValueType >
 struct CommonViewAllocProp< void, ValueType >
 {
   using value_type = ValueType;
+  using scalar_array_type = ValueType;
 
   template < class ... Views >
   CommonViewAllocProp( const Views & ... ) {}
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp
new file mode 100644
index 0000000000..a93f488203
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Atomic.hpp
@@ -0,0 +1,439 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+//#include 
+
+#ifdef KOKKOS_ENABLE_ROCM_ATOMICS
+namespace Kokkos {
+  //ROCm can do:
+  //Types int/unsigned int
+  //variants: atomic_exchange/compare_exchange/fetch_add/fetch_sub/fetch_max/fetch_min/fetch_and/fetch_or/fetch_xor/fetch_inc/fetch_dec 
+
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_exchange(int* dest, const int& val) {
+    return hc::atomic_exchange_int(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_exchange(unsigned int* dest, const unsigned int& val) {
+    return hc::atomic_exchange_unsigned(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_exchange(int64_t* dest, const int64_t& val) {
+    return (int64_t)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint64_t atomic_exchange(uint64_t* dest, const uint64_t& val) {
+    return hc::atomic_exchange_uint64(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_exchange(long long* dest, const long long& val) {
+    return (long long)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned long long atomic_exchange(unsigned long long* dest, const unsigned long long& val) {
+    return (unsigned long long)hc::atomic_exchange_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  float atomic_exchange(float* dest, const float& val) {
+    union U {
+      int i ;
+      float f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,ival;
+    idest.f = *dest;
+    ival.f = val;
+    idest.i = hc::atomic_exchange_int((int*)dest, ival.i);
+    return idest.f;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double atomic_exchange(double* dest, const double& val) {
+    union U {
+      uint64_t i ;
+      double d ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,ival;
+    idest.d = *dest;
+    ival.d = val;
+    idest.i = hc::atomic_exchange_uint64((uint64_t*)dest, ival.i);
+    return idest.d;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_compare_exchange(int* dest, int compare, const int& val);
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_compare_exchange(int64_t* dest, int64_t compare, const int64_t& val);
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_exchange(T* dest, typename std::enable_if::type val) {
+    union U {
+      int i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+    assume.i = oldval.i ;
+    newval.t = val ;
+    atomic_compare_exchange( reinterpret_cast(dest) , assume.i, newval.i );
+
+    return oldval.t ;    
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_exchange(T* dest, typename std::enable_if::type val) {
+    union U {
+      uint64_t i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    assume.i = oldval.i ;
+    newval.t = val ;
+    atomic_compare_exchange( (int64_t*)(dest) , assume.i, newval.i );
+
+    return oldval.t ;    
+  }
+ 
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_exchange(T* dest, typename std::enable_if::type val) {
+    return val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_compare_exchange(int* dest, int compare, const int& val) {
+    return hc::atomic_compare_exchange_int(dest, compare, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_compare_exchange(unsigned int* dest, unsigned int compare, const unsigned int& val) {
+    return hc::atomic_compare_exchange_unsigned(dest, compare, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_compare_exchange(int64_t* dest, int64_t compare, const int64_t& val) {
+    return (int64_t) hc::atomic_compare_exchange_uint64((uint64_t*)dest, (uint64_t)compare, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  uint64_t atomic_compare_exchange(uint64_t* dest, uint64_t compare, const uint64_t& val) {
+    return hc::atomic_compare_exchange_uint64(dest, compare, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_compare_exchange(long long* dest, long long compare, const long long& val) {
+    return (long long)hc::atomic_compare_exchange_uint64((uint64_t*)(dest), (uint64_t)(compare), (const uint64_t&)(val));
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  float atomic_compare_exchange(float* dest, float compare, const float& val) {
+    union U {
+      int i ;
+      float f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.f = *dest;
+    icompare.f = compare;
+    ival.f = val;
+    idest.i = hc::atomic_compare_exchange_int(reinterpret_cast(dest), icompare.i, ival.i);
+    return idest.f;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  double atomic_compare_exchange(double* dest, double compare, const double& val) {
+    union U {
+      uint64_t i ;
+      double d ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.d = *dest;
+    icompare.d = compare;
+    ival.d = val;
+    idest.i = hc::atomic_compare_exchange_uint64(reinterpret_cast(dest), icompare.i, ival.i);
+    return idest.d;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if::type val) {
+    union U {
+      int i ;
+      T f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.f = *dest;
+    icompare.f = compare;
+    ival.f = val;
+    idest.i = hc::atomic_compare_exchange_int((int*)(dest), icompare.i, ival.i);
+    return idest.f;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if::type val) {
+    union U {
+      uint64_t i ;
+      T f ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } idest,icompare,ival;
+    idest.f = *dest;
+    icompare.f = compare;
+    ival.f = val;
+    idest.i = hc::atomic_compare_exchange_uint64((uint64_t*)(dest), icompare.i, ival.i);
+    return idest.f;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_compare_exchange(volatile T* dest, T compare, typename std::enable_if<(sizeof(T) != sizeof(int32_t)) && (sizeof(T) != sizeof(int64_t)), const T&>::type val) {
+    return val;
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_fetch_add (volatile int * dest, const int& val) {
+    return hc::atomic_fetch_add((int *)dest, val);
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_fetch_add(unsigned int* dest, const unsigned int& val) {
+    return hc::atomic_fetch_add(dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  unsigned long atomic_fetch_add(volatile unsigned long* dest, const unsigned long& val) {
+    return (unsigned long)hc::atomic_fetch_add((uint64_t *)dest, (const uint64_t)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_fetch_add(volatile int64_t* dest, const int64_t& val) {
+    return (int64_t)hc::atomic_fetch_add((uint64_t *)dest, (const uint64_t&)val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  char atomic_fetch_add(volatile char * dest, const char& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fffff00 + ((assume&0xff)+val)&0xff ;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+
+  KOKKOS_INLINE_FUNCTION
+  short atomic_fetch_add(volatile short * dest, const short& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fff0000 + ((assume&0xffff)+val)&0xffff ;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_fetch_add(volatile long long * dest, const long long& val) {
+    return (long long)hc::atomic_fetch_add((uint64_t*)dest, (const uint64_t&)val);
+  }
+
+
+
+  KOKKOS_INLINE_FUNCTION
+  int atomic_fetch_sub (volatile int * dest, const int& val) {
+    return hc::atomic_fetch_sub((int *)dest, val);
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  unsigned int atomic_fetch_sub(volatile unsigned int* dest, const unsigned int& val) {
+    return hc::atomic_fetch_sub((unsigned int *)dest, val);
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  int64_t atomic_fetch_sub(int64_t* dest, const int64_t& val) {
+    return (int64_t)hc::atomic_fetch_add((uint64_t *)dest, -(const uint64_t&)val);
+//    return (int64_t)hc::atomic_fetch_sub_uint64((uint64_t*)dest, (const uint64_t&)val);
+  }
+  
+  KOKKOS_INLINE_FUNCTION
+  char atomic_fetch_sub(volatile char * dest, const char& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fffff00 + ((assume&0xff)-val)&0xff ;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  short atomic_fetch_sub(volatile short * dest, const short& val) {
+    unsigned int oldval,newval,assume;
+    oldval = *(int *)dest ;
+
+    do {
+      assume = oldval ;
+      newval = assume&0x7fff0000 + ((assume&0xffff)-val)&0xffff;
+      oldval = hc::atomic_compare_exchange_unsigned((unsigned int*)dest, assume,newval);
+    } while ( assume != oldval );
+
+    return oldval ;    
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  long long atomic_fetch_sub(volatile long long * dest, const long long& val) {
+    return (long long)hc::atomic_fetch_add((uint64_t*)dest, -(const uint64_t&)val);
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) {
+    union U {
+      unsigned int i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t + val ;
+      oldval.i = atomic_compare_exchange( (unsigned int*)(dest) , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;    
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) {
+    union U {
+      uint64_t i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t + val ;
+      oldval.i = atomic_compare_exchange( (uint64_t*)dest , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;    
+  }
+
+
+  //WORKAROUND
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_add(volatile T* dest, typename std::enable_if::type val) {
+    return val ;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_sub(volatile T* dest, typename std::enable_if::type & val) {
+    union U {
+      int i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t - val ;
+      oldval.i = Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;
+  }
+
+  template
+  KOKKOS_INLINE_FUNCTION
+  T atomic_fetch_sub(volatile T* dest, typename std::enable_if::type val) {
+    union U {
+      int64_t i ;
+      T t ;
+      KOKKOS_INLINE_FUNCTION U() {};
+    } assume , oldval , newval ;
+
+    oldval.t = *dest ;
+
+    do {
+      assume.i = oldval.i ;
+      newval.t = assume.t - val ;
+      oldval.i = atomic_compare_exchange( (int64_t*)dest , assume.i , newval.i );
+    } while ( assume.i != oldval.i );
+
+    return oldval.t ;    
+  }
+}
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp
new file mode 100644
index 0000000000..83b5792a64
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Config.hpp
@@ -0,0 +1,51 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef GUARD_CORE_KOKKOS_ROCM_CONFIG_HPP
+#define GUARD_CORE_KOKKOS_ROCM_CONFIG_HPP
+
+#ifndef KOKKOS_ROCM_HAS_WORKAROUNDS
+#define KOKKOS_ROCM_HAS_WORKAROUNDS 1
+#endif
+
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp
new file mode 100644
index 0000000000..e919d35903
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.cpp
@@ -0,0 +1,133 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_ROCMEXEC_HPP
+#define KOKKOS_ROCMEXEC_HPP
+
+#include 
+#include 
+#include 
+//#include 
+#include 
+
+#define ROCM_SPACE_ATOMIC_MASK      0x1FFFF
+#define ROCM_SPACE_ATOMIC_XOR_MASK  0x15A39
+#define ROCM_CONCURRENCY 20480
+//#define ROCM_CONCURRENCY 81920  # for fiji
+
+namespace Kokkos {
+  static int rocm_space_atomic_locks[ROCM_SPACE_ATOMIC_MASK+1];
+  static int rocm_space_scratch_locks[ROCM_CONCURRENCY];
+  static int rocm_space_threadid_locks[ROCM_CONCURRENCY];
+namespace Impl {
+// TODO: mimic cuda implemtation, add dgpu capability
+
+  void init_rocm_atomic_lock_array() {
+    static int is_initialized = 0;
+    if(!is_initialized)
+    {
+      for(int i = 0; i < ROCM_SPACE_ATOMIC_MASK+1; i++)
+        rocm_space_atomic_locks[i] = 0;
+      is_initialized = 1;
+    }
+  }
+
+  void init_rocm_scratch_lock_array() {
+    static int is_initialized = 0;
+    if(!is_initialized)
+    {
+      for(int i = 0; i < ROCM_CONCURRENCY; i++)
+        rocm_space_scratch_locks[i] = 0;
+      is_initialized = 1;
+    }
+  }
+
+  void init_rocm_threadid_lock_array() {
+    static int is_initialized = 0;
+    if(!is_initialized)
+    {
+      for(int i = 0; i < ROCM_CONCURRENCY; i++)
+        rocm_space_threadid_locks[i] = 0;
+      is_initialized = 1;
+    }
+  }
+
+  void init_lock_arrays_rocm_space() {
+     init_rocm_atomic_lock_array();
+//     init_rocm_scratch_lock_array();
+//     init_rocm_threadid_lock_array();
+  }
+}
+
+} // namespace Kokkos
+#if 0
+namespace Kokkos {
+namespace Impl {
+KOKKOS_INLINE_FUNCTION
+bool lock_address_rocm_space(void* ptr) {
+#if 0
+return(Kokkos::Impl::lock_address_host_space(ptr));
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  return (0 == hc::atomic_compare_exchange(&rocm_space_atomic_locks[offset],0,1));
+#endif
+}
+
+KOKKOS_INLINE_FUNCTION
+void unlock_address_rocm_space(void* ptr) {
+#if 0
+Kokkos::Impl::unlock_address_host_space(ptr) ;
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  hc::atomic_exchange( &rocm_space_atomic_locks[ offset ], 0);
+#endif
+}
+
+}
+} // namespace Kokkos
+#endif
+
+#endif /* #ifndef KOKKOS_ROCMEXEC_HPP */
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
new file mode 100644
index 0000000000..48a27eb11d
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp
@@ -0,0 +1,137 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_ROCMEXEC_HPP
+#define KOKKOS_ROCMEXEC_HPP
+
+#include 
+#include 
+
+#if defined(__HCC_ACCELERATOR__)
+#define printf(...)
+#endif
+
+namespace Kokkos {
+namespace Impl {
+struct ROCmTraits {
+// TODO: determine if needed
+  enum { WavefrontSize       = 64 /* 64  */ };
+  enum { WorkgroupSize       = 64 /* 64  */ };
+  enum { WavefrontIndexMask  = 0x001f  /* Mask for warpindex */ };
+  enum { WavefrontIndexShift = 5       /* WarpSize == 1 << WarpShift */ };
+
+  enum { SharedMemoryBanks    = 32      /* Compute device 2.0 */ };
+  enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ };
+  enum { SharedMemoryUsage    = 0x04000 /* 16k shared / 48k L1 Cache */ };
+
+  enum { UpperBoundExtentCount    = 65535 /* Hard upper bound */ };
+#if 0
+  KOKKOS_INLINE_FUNCTION static
+  ROCmSpace::size_type wavefront_count( ROCmSpace::size_type i )
+    { return ( i +  WavefrontIndexMask ) >>  WavefrontIndexShift ; }
+
+  KOKKOS_INLINE_FUNCTION static
+  ROCmSpace::size_type wavefront_align( ROCmSpace::size_type i )
+    {
+      enum { Mask = ~ROCmSpace::size_type(  WavefrontIndexMask ) };
+      return ( i +  WavefrontIndexMask ) & Mask ;
+    }
+#endif
+};
+size_t rocm_internal_cu_count();
+size_t rocm_internal_maximum_workgroup_count();
+
+size_t * rocm_internal_scratch_flags( const size_t size );
+size_t * rocm_internal_scratch_space( const size_t size );
+
+}
+} // namespace Kokkos
+#define ROCM_SPACE_ATOMIC_MASK      0x1FFFF
+#define ROCM_SPACE_ATOMIC_XOR_MASK  0x15A39
+//int rocm_space_atomic_locks[ROCM_SPACE_ATOMIC_MASK+1];
+extern int
+   *rocm_space_atomic_locks;
+
+namespace Kokkos {
+namespace Impl {
+  void init_lock_arrays_rocm_space();
+
+  void* rocm_resize_scratch_space(size_t bytes, bool force_shrink = false);
+
+// TODO: determine if needed
+KOKKOS_INLINE_FUNCTION
+bool lock_address_rocm_space(void* ptr) {
+#if 0
+return(Kokkos::Impl::lock_address_host_space(ptr));
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  return (0 == hc::atomic_compare_exchange(&rocm_space_atomic_locks[offset],0,1));
+#endif
+}
+KOKKOS_INLINE_FUNCTION
+void unlock_address_rocm_space(void* ptr) {
+#if 0
+Kokkos::Impl::unlock_address_host_space(ptr) ;
+#else
+  size_t offset = size_t(ptr);
+  offset = offset >> 2;
+  offset = offset & ROCM_SPACE_ATOMIC_MASK;
+  hc::atomic_exchange( &rocm_space_atomic_locks[ offset ], 0);
+#endif
+}
+
+}
+} // namespace Kokkos
+
+namespace Kokkos {
+namespace Impl {
+//extern 
+//KOKKOS_INLINE_FUNCTION
+//void init_lock_arrays_rocm_space(); 
+
+
+}
+} // namespace Kokkos
+
+#endif /* #ifndef KOKKOS_ROCMEXEC_HPP */
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp
new file mode 100644
index 0000000000..1322391d92
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Impl.cpp
@@ -0,0 +1,753 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+/*--------------------------------------------------------------------------*/
+/* Kokkos interfaces */
+
+#include 
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#ifdef KOKKOS_ENABLE_ROCM
+
+//#include 
+#include 
+#include 
+#include 
+
+/*--------------------------------------------------------------------------*/
+/* Standard 'C' libraries */
+#include 
+
+/* Standard 'C++' libraries */
+#include 
+#include 
+#include 
+#include 
+
+
+
+//KOKKOS_INLINE_FUNCTION
+// Kokkos::Impl::ROCmLockArraysStruct kokkos_impl_rocm_lock_arrays ;
+
+
+/*--------------------------------------------------------------------------*/
+namespace Kokkos {
+namespace Impl {
+
+#if 0
+namespace {
+__global__
+void query_rocm_kernel_arch( int * d_arch )
+{
+#if defined( __HCC_ACCELERATOR__ )
+  *d_arch = OCM_ARCH__ ;
+#else
+  *d_arch = 0 ;
+#endif
+}
+
+/** Query what compute capability is actually launched to the device: */
+int rocm_kernel_arch()
+{
+  int * d_arch = 0 ;
+  rocmMalloc( (void **) & d_arch , sizeof(int) );
+  query_rocm_kernel_arch<<<1,1>>>( d_arch );
+  int arch = 0 ;
+  rocmMemcpy( & arch , d_arch , sizeof(int) , rocmMemcpyDefault );
+  rocmFree( d_arch );
+  return arch ;
+}
+bool rocm_launch_blocking()
+{
+  const char * env = getenv("ROCM_LAUNCH_BLOCKING");
+
+  if (env == 0) return false;
+
+  return atoi(env);
+}
+
+}
+#endif
+
+// true device memory allocation, not visible from host
+void * rocm_device_allocate(int size)
+{
+  void * ptr;
+  hc::accelerator acc;
+  ptr = hc::am_alloc(size,acc,0);
+  return ptr;
+}
+
+// host pinned allocation
+// flag = 1, non-coherent, host resident, but with gpu address space pointer
+// flag = 2, coherent, host resident, but with host address space pointer
+void * rocm_hostpinned_allocate(int size)
+{
+  void * ptr;
+  hc::accelerator acc;
+  ptr = hc::am_alloc(size,acc,2);
+  return ptr;
+}
+// same free used by all rocm memory allocations
+void rocm_device_free(void * ptr)
+{
+  hc::am_free(ptr);
+}
+
+
+KOKKOS_INLINE_FUNCTION
+void rocm_device_synchronize()
+{
+   hc::accelerator_view av = hc::accelerator().get_default_view();
+   hc::completion_future fut = av.create_marker();
+   fut.wait();
+}
+
+void rocm_internal_error_throw( const char * name, const char * file, const int line )
+{
+#if 0
+  std::ostringstream out ;
+  out << name << " error( " << rocmGetErrorName(e) << "): " << rocmGetErrorString(e);
+  if (file) {
+    out << " " << file << ":" << line;
+  }
+  throw_runtime_exception( out.str() );
+#endif
+}
+
+//----------------------------------------------------------------------------
+// Some significant rocm device properties:
+//
+// rocmDeviceProp::name                : Text label for device
+// rocmDeviceProp::major               : Device major number
+// rocmDeviceProp::minor               : Device minor number
+// rocmDeviceProp::workgroupSize       : number of threads per workgroup
+// rocmDeviceProp::multiProcessorCount : number of multiprocessors
+// rocmDeviceProp::sharedMemPerBlock   : capacity of shared memory per wavefront
+// rocmDeviceProp::totalConstMem       : capacity of constant memory
+// rocmDeviceProp::totalGlobalMem      : capacity of global memory
+// rocmDeviceProp::maxGridSize[3]      : maximum grid size
+
+//
+//
+// the data we have available from a ROCm accelerator
+// std::wstring get_device_path()
+// std::wstring get_description()
+// unsigned int get_version()
+// bool get_has_display()
+// size_t get_dedicated_memory()
+// bool get_supports_double_precision()
+// bool get_supports_limited_double_precision()
+// bool get_is_debug()
+// bool get_supports_cpu_shared_memory()
+// size_t get_max_tile_static_size()
+// unsigned int get_cu_count()
+// bool has_cpu_accessible_am() 
+struct rocmDeviceProp {
+   char name[256];
+   char description[256];
+   unsigned int version;
+   int device_type;
+   int device_ordinal;
+   int major;
+   int minor;
+   size_t totalGlobalMem;
+   size_t sharedMemPerWavefront;
+   int WavefrontSize;
+   int WorkgroupSize;
+   int MaxTileCount;
+   int maxThreadsPerWorkgroup;
+   int multiProcessorCount;
+   int canMapHostMemory;
+   bool APU;
+};
+
+
+
+void rocmGetDeviceProperties(struct rocmDeviceProp* devProp, int device)
+{
+   std::wstring s;
+   int i,n;
+   hc::accelerator acc;
+   std::vector accv = acc.get_all() ;
+
+   hc::accelerator a = accv[device];
+
+   s=a.get_device_path();
+   i = 0;
+   for(wchar_t c: s)
+      if((n=std::wctomb(&devProp->name[i],c))>0)
+         i+=n;
+
+   /* assume a CPU */
+   devProp->version = a.get_version();
+   devProp->major = a.get_version()>>16; // for CPU, these are meaningless 
+   devProp->minor = a.get_version()&0xff;
+   devProp->device_ordinal = 0;
+
+   /* is this an AMD graphics card */
+   if((devProp->name[0]=='g') && (devProp->name[1]=='f') 
+                              && (devProp->name[2]=='x')) {
+   /* for AMD cards, the name has the format gfxMmmO */
+     
+      devProp->device_type    = ((devProp->name[3]-0x30)<<16)
+                              + ((devProp->name[4]-0x30)<<8)
+                              +  (devProp->name[5]-0x30);
+      devProp->device_ordinal = devProp->name[6]-0x30;
+      devProp->major = devProp->name[3]-0x30;
+      devProp->minor = devProp->name[5]-0x30;
+   }
+
+   s=a.get_description();
+   i = 0;
+   for(wchar_t c: s)
+      if((n=std::wctomb(&devProp->description[i],c))>0)
+         i+=n;
+   devProp->totalGlobalMem = a.get_dedicated_memory();
+   devProp->sharedMemPerWavefront = a.get_max_tile_static_size();
+   devProp->WavefrontSize = 64;
+   devProp->WorkgroupSize = 256; // preferred
+   devProp->MaxTileCount  = 409600; // as defined in /opt/rocm/hcc-lc/include/hsa_new.h
+   devProp->maxThreadsPerWorkgroup = 1024;
+   devProp->multiProcessorCount = a.get_cu_count();
+   devProp->canMapHostMemory = a.get_supports_cpu_shared_memory();
+// Kaveri has 64KB L2 per CU, 16KB L1, 64KB Vector Regs/SIMD, or 128 regs/thread
+// GCN has 64KB LDS per CU
+
+//Kaveri APU is 7:0:0
+//Carrizo APU is 8:0:1
+   devProp->APU = (((devProp->major==7)&&(devProp->minor==0))|
+                   ((devProp->major==8)&&(devProp->minor==1)))?true:false;
+}
+
+namespace {
+
+
+
+class ROCmInternalDevices {
+public:
+  enum { MAXIMUM_DEVICE_COUNT = 64 };
+  struct rocmDeviceProp  m_rocmProp[ MAXIMUM_DEVICE_COUNT ] ;
+  int                    m_rocmDevCount ;
+
+  ROCmInternalDevices();
+
+  static const ROCmInternalDevices & singleton();
+};
+
+ROCmInternalDevices::ROCmInternalDevices()
+{
+   hc::accelerator acc;
+   std::vector accv = acc.get_all() ;
+   m_rocmDevCount = accv.size();
+
+  if(m_rocmDevCount > MAXIMUM_DEVICE_COUNT) {
+    Kokkos::abort("Sorry, you have more GPUs per node than we thought anybody would ever have. Please report this to github.com/kokkos/kokkos.");
+  }
+  for ( int i = 0 ; i < m_rocmDevCount ; ++i ) {
+    rocmGetDeviceProperties( m_rocmProp + i , i );
+  }
+}
+
+const ROCmInternalDevices & ROCmInternalDevices::singleton()
+{
+  static ROCmInternalDevices* self = nullptr;
+  if (!self) {
+    self = new ROCmInternalDevices();
+  }
+  return *self;
+
+}
+
+}
+
+//----------------------------------------------------------------------------
+
+class ROCmInternal {
+private:
+
+  ROCmInternal( const ROCmInternal & );
+  ROCmInternal & operator = ( const ROCmInternal & );
+
+
+public:
+
+  typedef Kokkos::Experimental::ROCm::size_type size_type ;
+
+  int         m_rocmDev ;
+  int         m_rocmArch ;
+  unsigned    m_multiProcCount ;
+  unsigned    m_maxWorkgroup ;
+  unsigned    m_maxSharedWords ;
+  size_type   m_scratchSpaceCount ;
+  size_type   m_scratchFlagsCount ;
+  size_type * m_scratchSpace ;
+  size_type * m_scratchFlags ;
+
+  static int was_finalized;
+
+  static ROCmInternal & singleton();
+
+  int verify_is_initialized( const char * const label ) const ;
+
+  int is_initialized() const
+    { return 0 != m_scratchSpace && 0 != m_scratchFlags ; }
+
+  void initialize( int rocm_device_id );
+  void finalize();
+
+  void print_configuration( std::ostream & ) const ;
+
+
+  ~ROCmInternal();
+
+  ROCmInternal()
+    : m_rocmDev( -1 )
+    , m_rocmArch( -1 )
+    , m_multiProcCount( 0 )
+    , m_maxWorkgroup( 0 )
+    , m_maxSharedWords( 0 )
+    , m_scratchSpaceCount( 0 )
+    , m_scratchFlagsCount( 0 )
+    , m_scratchSpace( 0 )
+    , m_scratchFlags( 0 )
+    {}
+
+  size_type * scratch_space( const size_type size );
+  size_type * scratch_flags( const size_type size );
+};
+
+int ROCmInternal::was_finalized = 0;
+//----------------------------------------------------------------------------
+
+
+void ROCmInternal::print_configuration( std::ostream & s ) const
+{
+  const ROCmInternalDevices & dev_info = ROCmInternalDevices::singleton();
+
+#if defined( KOKKOS_ENABLE_ROCM )
+    s << "macro  KOKKOS_ENABLE_ROCM      : defined" << std::endl ;
+#endif
+#if defined( __hcc_version__ )
+    s << "macro  __hcc_version__          = " << __hcc_version__
+      << std::endl ;
+#endif
+
+  for ( int i = 0 ; i < dev_info.m_rocmDevCount ; ++i ) {
+    s << "Kokkos::Experimental::ROCm[ " << i << " ] "
+      << dev_info.m_rocmProp[i].name
+      << " version " << (dev_info.m_rocmProp[i].major) << "." << dev_info.m_rocmProp[i].minor
+      << ", Total Global Memory: " << human_memory_size(dev_info.m_rocmProp[i].totalGlobalMem)
+      << ", Shared Memory per Wavefront: " << human_memory_size(dev_info.m_rocmProp[i].sharedMemPerWavefront);
+    if ( m_rocmDev == i ) s << " : Selected" ;
+    s << std::endl ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+ROCmInternal::~ROCmInternal()
+{
+  if ( m_scratchSpace ||
+       m_scratchFlags ) {
+    std::cerr << "Kokkos::Experimental::ROCm ERROR: Failed to call Kokkos::Experimental::ROCm::finalize()"
+              << std::endl ;
+    std::cerr.flush();
+  }
+
+  m_rocmDev                 = -1 ;
+  m_rocmArch                = -1 ;
+  m_multiProcCount          = 0 ;
+  m_maxWorkgroup            = 0 ;
+  m_maxSharedWords          = 0 ;
+  m_scratchSpaceCount       = 0 ;
+  m_scratchFlagsCount       = 0 ;
+  m_scratchSpace            = 0 ;
+  m_scratchFlags            = 0 ;
+}
+
+int ROCmInternal::verify_is_initialized( const char * const label ) const
+{
+  if ( m_rocmDev < 0 ) {
+    std::cerr << "Kokkos::Experimental::ROCm::" << label << " : ERROR device not initialized" << std::endl ;
+  }
+  return 0 <= m_rocmDev ;
+}
+
+ROCmInternal & ROCmInternal::singleton()
+{
+  static ROCmInternal* self = nullptr ;
+  if (!self) {
+    self = new ROCmInternal();
+  }
+  return *self ;
+
+}
+
+void ROCmInternal::initialize( int rocm_device_id  )
+{
+  if ( was_finalized ) Kokkos::abort("Calling ROCm::initialize after ROCm::finalize is illegal\n");
+
+  if ( is_initialized() ) return;
+
+  enum { WordSize = sizeof(size_type) };
+
+  if ( ! HostSpace::execution_space::is_initialized() ) {
+    const std::string msg("ROCm::initialize ERROR : HostSpace::execution_space is not initialized");
+    throw_runtime_exception( msg );
+  }
+
+  const ROCmInternalDevices & dev_info = ROCmInternalDevices::singleton();
+
+  const bool ok_init = 0 == m_scratchSpace || 0 == m_scratchFlags ;
+
+  const bool ok_id   = 1 <= rocm_device_id &&
+                            rocm_device_id < dev_info.m_rocmDevCount ;
+
+  // Need at least a GPU device
+
+  const bool ok_dev = ok_id &&
+    ( 1 <= dev_info.m_rocmProp[ rocm_device_id ].major &&
+      0 <= dev_info.m_rocmProp[ rocm_device_id ].minor );
+  if ( ok_init && ok_dev ) {
+
+    const struct rocmDeviceProp & rocmProp =
+      dev_info.m_rocmProp[ rocm_device_id ];
+
+    m_rocmDev = rocm_device_id ;
+
+//  rocmSetDevice( m_rocmDev ) );
+    Kokkos::Impl::rocm_device_synchronize();
+
+/*
+    // Query what compute capability architecture a kernel executes:
+    m_rocmArch = rocm_kernel_arch();
+    if ( m_rocmArch != rocmProp.major * 100 + rocmProp.minor * 10 ) {
+      std::cerr << "Kokkos::Experimental::ROCm::initialize WARNING: running kernels compiled for compute capability "
+                << ( m_rocmArch / 100 ) << "." << ( ( m_rocmArch % 100 ) / 10 )
+                << " on device with compute capability "
+                << rocmProp.major << "." << rocmProp.minor
+                << " , this will likely reduce potential performance."
+                << std::endl ;
+    }
+*/
+    // number of multiprocessors
+
+    m_multiProcCount = rocmProp.multiProcessorCount ;
+
+    //----------------------------------
+    // Maximum number of wavefronts,
+    // at most one workgroup per thread in a workgroup for reduction.
+
+
+    m_maxSharedWords = rocmProp.sharedMemPerWavefront/ WordSize ;
+
+    //----------------------------------
+    // Maximum number of Workgroups:
+
+    m_maxWorkgroup = 5*rocmProp.multiProcessorCount;  //TODO: confirm usage and value
+
+    //----------------------------------
+    // Multiblock reduction uses scratch flags for counters
+    // and scratch space for partial reduction values.
+    // Allocate some initial space.  This will grow as needed.
+
+    {
+      const unsigned reduce_block_count = m_maxWorkgroup * Impl::ROCmTraits::WorkgroupSize ;
+
+      (void) scratch_flags( reduce_block_count * 2  * sizeof(size_type) );
+      (void) scratch_space( reduce_block_count * 16 * sizeof(size_type) );
+    }
+    //----------------------------------
+
+  }
+  else {
+
+    std::ostringstream msg ;
+    msg << "Kokkos::Experimental::ROCm::initialize(" << rocm_device_id << ") FAILED" ;
+
+    if ( ! ok_init ) {
+      msg << " : Already initialized" ;
+    }
+    if ( ! ok_id ) {
+      msg << " : Device identifier out of range "
+          << "[0.." << (dev_info.m_rocmDevCount-1) << "]" ;
+    }
+    else if ( ! ok_dev ) {
+      msg << " : Device " ;
+      msg << dev_info.m_rocmProp[ rocm_device_id ].major ;
+      msg << "." ;
+      msg << dev_info.m_rocmProp[ rocm_device_id ].minor ;
+      msg << " Need at least a GPU" ;
+      msg << std::endl;
+    }
+    Kokkos::Impl::throw_runtime_exception( msg.str() );
+  }
+
+
+  // Init the array for used for arbitrarily sized atomics
+  Kokkos::Impl::init_lock_arrays_rocm_space();
+
+//  Kokkos::Impl::ROCmLockArraysStruct locks;
+//  locks.atomic = atomic_lock_array_rocm_space_ptr(false);
+//  locks.scratch = scratch_lock_array_rocm_space_ptr(false);
+//  locks.threadid = threadid_lock_array_rocm_space_ptr(false);
+//  rocmMemcpyToSymbol( kokkos_impl_rocm_lock_arrays , & locks , sizeof(ROCmLockArraysStruct) );
+}
+
+//----------------------------------------------------------------------------
+
+typedef Kokkos::Experimental::ROCm::size_type ScratchGrain[ Impl::ROCmTraits::WorkgroupSize ] ;
+enum { sizeScratchGrain = sizeof(ScratchGrain) };
+
+void rocmMemset(  Kokkos::Experimental::ROCm::size_type * ptr ,  Kokkos::Experimental::ROCm::size_type value , Kokkos::Experimental::ROCm::size_type size)
+{
+char * mptr = (char * ) ptr;
+#if 0
+   parallel_for_each(hc::extent<1>(size),
+                    [=, &ptr]
+                    (hc::index<1> idx) __HC__
+   {
+      int i = idx[0];
+      ptr[i] = value;
+   }).wait();
+#else
+   for (int i= 0; i Record ;
+
+    Record * const r = Record::allocate( Kokkos::HostSpace()
+                                       , "InternalScratchFlags"
+                                       , ( sizeScratchGrain  * m_scratchFlagsCount ) );
+
+    Record::increment( r );
+
+    m_scratchFlags = reinterpret_cast( r->data() );
+
+    rocmMemset( m_scratchFlags , 0 , m_scratchFlagsCount * sizeScratchGrain );
+  }
+
+  return m_scratchFlags ;
+}
+
+Kokkos::Experimental::ROCm::size_type *
+ROCmInternal::scratch_space( const Kokkos::Experimental::ROCm::size_type size )
+{
+  if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) {
+
+    m_scratchSpaceCount = ( size + sizeScratchGrain - 1 ) / sizeScratchGrain ;
+
+     typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::HostSpace , void > Record ;
+
+     Record * const r = Record::allocate( Kokkos::HostSpace()
+                                        , "InternalScratchSpace"
+                                        , ( sizeScratchGrain  * m_scratchSpaceCount ) );
+
+     Record::increment( r );
+
+     m_scratchSpace = reinterpret_cast( r->data() );
+  }
+
+  return m_scratchSpace ;
+}
+
+//----------------------------------------------------------------------------
+
+void ROCmInternal::finalize()
+{
+  was_finalized = 1;
+  if ( 0 != m_scratchSpace || 0 != m_scratchFlags ) {
+
+//    atomic_lock_array_rocm_space_ptr(false);
+//    scratch_lock_array_rocm_space_ptr(false);
+//    threadid_lock_array_rocm_space_ptr(false);
+
+    typedef Kokkos::Experimental::Impl::SharedAllocationRecord< HostSpace > RecordROCm ;
+    typedef Kokkos::Experimental::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace > RecordHost ;
+
+    RecordROCm::decrement( RecordROCm::get_record( m_scratchFlags ) );
+    RecordROCm::decrement( RecordROCm::get_record( m_scratchSpace ) );
+
+    m_rocmDev             = -1 ;
+    m_multiProcCount      = 0 ;
+    m_maxWorkgroup        = 0 ;
+    m_maxSharedWords      = 0 ;
+    m_scratchSpaceCount   = 0 ;
+    m_scratchFlagsCount   = 0 ;
+    m_scratchSpace        = 0 ;
+    m_scratchFlags        = 0 ;
+  }
+}
+
+//----------------------------------------------------------------------------
+
+Kokkos::Experimental::ROCm::size_type rocm_internal_cu_count()
+{ return ROCmInternal::singleton().m_multiProcCount ; }
+
+Kokkos::Experimental::ROCm::size_type rocm_internal_maximum_extent_size()
+{ return ROCmInternal::singleton().m_maxWorkgroup ; }
+
+Kokkos::Experimental::ROCm::size_type rocm_internal_maximum_shared_words()
+{ return ROCmInternal::singleton().m_maxSharedWords ; }
+
+Kokkos::Experimental::ROCm::size_type * rocm_internal_scratch_space( const Kokkos::Experimental::ROCm::size_type size )
+{ return ROCmInternal::singleton().scratch_space( size ); }
+
+Kokkos::Experimental::ROCm::size_type * rocm_internal_scratch_flags( const Kokkos::Experimental::ROCm::size_type size )
+{ return ROCmInternal::singleton().scratch_flags( size ); }
+
+
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Experimental {
+
+//ROCm::size_type ROCm::detect_device_count()
+//{ return Impl::ROCmInternalDevices::singleton().m_rocmDevCount ; }
+
+int ROCm::concurrency() {
+#if defined(KOKKOS_ARCH_KAVERI) 
+  return 8*64*40;  // 20480 kaveri
+#else
+  return 32*8*40;  // 81920 fiji and hawaii
+#endif
+}
+int ROCm::is_initialized()
+{ return Kokkos::Impl::ROCmInternal::singleton().is_initialized(); }
+
+void ROCm::initialize( const ROCm::SelectDevice config )
+{
+  Kokkos::Impl::ROCmInternal::singleton().initialize( config.rocm_device_id );
+
+  #if defined(KOKKOS_ENABLE_PROFILING)
+    Kokkos::Profiling::initialize();
+  #endif
+}
+
+#if 0
+std::vector
+ROCm::detect_device_arch()
+{
+  const Impl::ROCmInternalDevices & s = Impl::ROCmInternalDevices::singleton();
+
+  std::vector output( s.m_rocmDevCount );
+
+  for ( int i = 0 ; i < s.m_rocmDevCount ; ++i ) {
+    output[i] = s.m_rocmProp[i].major * 100 + s.m_rocmProp[i].minor ;
+  }
+
+  return output ;
+}
+
+ROCm::size_type ROCm::device_arch()
+{
+  return 1 ;
+}
+#endif
+
+void ROCm::finalize()
+{
+  Kokkos::Impl::ROCmInternal::singleton().finalize();
+
+  #if defined(KOKKOS_ENABLE_PROFILING)
+    Kokkos::Profiling::finalize();
+  #endif
+}
+
+ROCm::ROCm()
+  : m_device( Kokkos::Impl::ROCmInternal::singleton().m_rocmDev )
+{
+  Kokkos::Impl::ROCmInternal::singleton().verify_is_initialized( "ROCm instance constructor" );
+}
+
+bool ROCm::isAPU(int device) {
+  const Kokkos::Impl::ROCmInternalDevices & dev_info = 
+              Kokkos::Impl::ROCmInternalDevices::singleton();
+  return (dev_info.m_rocmProp[device].APU);  
+}
+
+bool ROCm::isAPU() {
+  return ROCm::isAPU(rocm_device());  
+}
+
+//ROCm::ROCm( const int instance_id )
+//  : m_device( Impl::ROCmInternal::singleton().m_rocmDev )
+//{}
+
+void ROCm::print_configuration( std::ostream & s , const bool )
+{ Kokkos::Impl::ROCmInternal::singleton().print_configuration( s ); }
+
+bool ROCm::sleep() { return false ; }
+
+bool ROCm::wake() { return true ; }
+
+void ROCm::fence()
+{
+  Kokkos::Impl::rocm_device_synchronize();
+}
+
+const char* ROCm::name() { return "ROCm"; }
+
+} // namespace Experimental
+} // namespace Kokkos
+
+#endif // KOKKOS_ENABLE_ROCM
+//----------------------------------------------------------------------------
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp
new file mode 100644
index 0000000000..481e7df3a4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Invoke.hpp
@@ -0,0 +1,138 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+#if !defined( KOKKOS_ROCM_INVOKE_H )
+#define KOKKOS_ROCM_INVOKE_H
+
+namespace Kokkos {
+namespace Impl {
+
+template()), int>::type = 0>
+KOKKOS_INLINE_FUNCTION void rocm_invoke(F&& f, Ts&&... xs)
+{
+  f(Tag(), static_cast(xs)...);
+}
+
+template()), int>::type = 0>
+KOKKOS_INLINE_FUNCTION void rocm_invoke(F&& f, Ts&&... xs)
+{
+  f(static_cast(xs)...);
+}
+
+
+template
+struct rocm_invoke_fn
+{
+    F* f;
+    rocm_invoke_fn(F& f_) : f(&f_)
+    {}
+
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(Ts&&... xs) const
+    {
+        rocm_invoke(*f, static_cast(xs)...);
+    }
+};
+
+template
+KOKKOS_INLINE_FUNCTION rocm_invoke_fn make_rocm_invoke_fn(F& f)
+{
+    return {f};
+}
+
+template
+KOKKOS_INLINE_FUNCTION T& rocm_unwrap(T& x)
+{
+    return x;
+}
+
+template
+KOKKOS_INLINE_FUNCTION T& rocm_unwrap(std::reference_wrapper x)
+{
+    return x;
+}
+
+template
+struct rocm_capture_fn
+{
+    F f;
+    T data;
+
+    KOKKOS_INLINE_FUNCTION rocm_capture_fn(F f_, T x) 
+    : f(f_), data(x)
+    {}
+
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(Ts&&... xs) const
+    {
+        f(rocm_unwrap(data), static_cast(xs)...);
+    }
+};
+
+template
+KOKKOS_INLINE_FUNCTION rocm_capture_fn rocm_capture(F f, T x)
+{
+    return {f, x};
+}
+
+template
+KOKKOS_INLINE_FUNCTION auto rocm_capture(F f, T x, U y, Ts... xs) -> decltype(rocm_capture(rocm_capture(f, x), y, xs...))
+{
+    return rocm_capture(rocm_capture(f, x), y, xs...);
+}
+
+struct rocm_apply_op
+{
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(F&& f, Ts&&... xs) const
+    {
+        f(static_cast(xs)...);
+    }
+};
+
+}}
+
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp
new file mode 100644
index 0000000000..d3d150703e
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Join.hpp
@@ -0,0 +1,72 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#if !defined( KOKKOS_ROCM_JOIN_H )
+#define KOKKOS_ROCM_JOIN_H
+
+namespace Kokkos {
+namespace Impl {
+
+
+// Adaptor to use ValueJoin with standard algorithms
+template
+struct join_operator
+{
+  const F* fp;
+  template
+  T operator()(T x, const U& y) const
+  {
+    Joiner::join(*fp, &x, &y);
+    return x;
+  }
+};
+
+template
+join_operator make_join_operator(const F& f)
+{
+  return join_operator{&f};
+}
+
+}}
+
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
new file mode 100644
index 0000000000..14ab52a1c2
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp
@@ -0,0 +1,1265 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+#include 
+
+
+namespace Kokkos {
+namespace Impl {
+
+struct ROCmTeamMember ;
+
+template< class ... Properties >
+class TeamPolicyInternal< Kokkos::Experimental::ROCm, Properties ... >: public PolicyTraits {
+private:
+  int m_league_size ;
+  int m_team_size ;
+  int m_vector_length ;
+  int m_team_scratch_size[2] ;
+  int m_thread_scratch_size[2] ;
+  int m_chunk_size ;
+
+
+public:
+
+  using execution_policy = TeamPolicyInternal ;
+  using execution_space  = Kokkos::Experimental::ROCm ;
+  typedef PolicyTraits traits;
+
+  TeamPolicyInternal& operator = (const TeamPolicyInternal& p) {
+    m_league_size = p.m_league_size;
+    m_team_size = p.m_team_size;
+    m_vector_length = p.m_vector_length;
+    m_team_scratch_size[0] = p.m_team_scratch_size[0];
+    m_team_scratch_size[1] = p.m_team_scratch_size[1];
+    m_thread_scratch_size[0] = p.m_thread_scratch_size[0];
+    m_thread_scratch_size[1] = p.m_thread_scratch_size[1];
+    m_chunk_size = p.m_chunk_size;
+    return *this;
+  }
+
+  TeamPolicyInternal()
+    : m_league_size( 0 )
+    , m_team_size( 0 )
+    , m_vector_length( 0 )
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+   {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const int arg_team_size )
+    : m_league_size( arg_league_size ),
+      m_team_size( arg_team_size )
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const int arg_team_size
+            , const int vector_length_request=1)
+    : m_league_size( arg_league_size ),
+      m_team_size( arg_team_size ),
+      m_vector_length (vector_length_request)
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const Kokkos::AUTO_t )
+    : m_league_size( arg_league_size ), m_team_size( -1 )
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  TeamPolicyInternal( const int arg_league_size
+            , const Kokkos::AUTO_t
+            , const int vector_length_request)
+    : m_league_size( arg_league_size ),
+      m_team_size( -1 ),
+      m_vector_length (vector_length_request)
+    , m_team_scratch_size {0,0}
+    , m_thread_scratch_size {0,0}
+    , m_chunk_size ( 64 )
+    {}
+
+  inline int chunk_size() const { return m_chunk_size ; }
+
+  /** \brief set chunk_size to a discrete value*/
+  KOKKOS_INLINE_FUNCTION TeamPolicyInternal set_chunk_size(typename traits::index_type chunk_size_) const {
+    TeamPolicyInternal p = *this;
+    p.m_chunk_size = chunk_size_;
+    return p;
+  }
+
+  /** \brief set per team scratch size for a specific level of the scratch hierarchy */
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    return p;
+  };
+
+  /** \brief set per thread scratch size for a specific level of the scratch hierarchy */
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+  /** \brief set per thread and per team scratch size for a specific level of the scratch hierarchy */
+  inline TeamPolicyInternal set_scratch_size(const int& level, const PerTeamValue& per_team, const PerThreadValue& per_thread) const {
+    TeamPolicyInternal p = *this;
+    p.m_team_scratch_size[level] = per_team.value;
+    p.m_thread_scratch_size[level] = per_thread.value;
+    return p;
+  };
+
+// TODO:  evaluate proper team_size_max requirements
+  template< class Functor_Type>
+  KOKKOS_INLINE_FUNCTION static
+  int team_size_max( const Functor_Type & functor)
+  {
+    typedef typename Kokkos::Impl::FunctorValueTraits::value_type value_type;
+    return team_size_recommended(functor);
+    // return std::min(Kokkos::Impl::get_max_tile_size() / sizeof(value_type), Kokkos::Impl::get_max_tile_thread());
+  }
+
+  template< class Functor_Type>
+  KOKKOS_INLINE_FUNCTION static int team_size_recommended(const Functor_Type & functor)
+  { return Kokkos::Impl::get_tile_size::value_type>(); }
+
+  template< class Functor_Type >
+  KOKKOS_INLINE_FUNCTION static int team_size_recommended(const Functor_Type &functor, const int vector_length)
+ {
+   int max = team_size_recommended( functor )/vector_length;
+   if(max < 1) max = 1;
+   return(max);
+ }
+
+  template
+  KOKKOS_INLINE_FUNCTION int team_size(const F& f) const { return (m_team_size > 0) ? m_team_size : team_size_recommended(f); }
+  KOKKOS_INLINE_FUNCTION int team_size() const { return (m_team_size > 0) ? m_team_size : Impl::get_max_tile_thread(); ; }
+  KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size ; }
+
+
+  inline int vector_length()   const { return m_vector_length ; }
+  inline int scratch_size(int level, int team_size_ = -1) const {
+    if(team_size_<0) team_size_ = m_team_size;
+    return m_team_scratch_size[level] + team_size_*m_thread_scratch_size[level];
+  }
+  inline size_t team_scratch_size(int level) const {
+    return m_team_scratch_size[level];
+  }
+  inline size_t thread_scratch_size(int level) const {
+    return m_thread_scratch_size[level];
+  }
+
+  typedef Impl::ROCmTeamMember member_type;
+};
+
+  struct ROCmTeamMember {
+    typedef Kokkos::Experimental::ROCm                             execution_space ;
+    typedef Kokkos::ScratchMemorySpace scratch_memory_space ;
+
+    KOKKOS_INLINE_FUNCTION
+    const scratch_memory_space & team_shmem() const 
+      { return m_team_shared.set_team_thread_mode(0,1,0); }
+    KOKKOS_INLINE_FUNCTION
+    const execution_space::scratch_memory_space & team_scratch(const int& level) const
+      { return m_team_shared.set_team_thread_mode(level,1,0) ; }
+    KOKKOS_INLINE_FUNCTION
+    const execution_space::scratch_memory_space & thread_scratch(const int& level) const
+      { return m_team_shared.set_team_thread_mode(level,
+                                             team_size(),
+                                             team_rank()) ; }
+
+
+    /* Rank of this team within the league of teams */
+    KOKKOS_INLINE_FUNCTION int league_rank() const { return m_idx.tile[0]; }
+    /* Number of teams in the league */
+    KOKKOS_INLINE_FUNCTION int league_size() const { return m_league_size; }
+    /* Rank of this thread within this team */
+    KOKKOS_INLINE_FUNCTION int team_rank() const { return m_idx.local[0] / m_vector_length; }
+    /* Rank of this thread within this thread */
+    KOKKOS_INLINE_FUNCTION int vector_rank() const { return m_idx.local[0] % m_vector_length; }
+    KOKKOS_INLINE_FUNCTION int lindex() const { return m_idx.local[0]; }
+    KOKKOS_INLINE_FUNCTION int gindex() const { return m_idx.global[0]; }
+    KOKKOS_INLINE_FUNCTION int tindex() const { return m_idx.tile[0]; }
+    KOKKOS_INLINE_FUNCTION int tile_dim() const { return m_idx.tile_dim[0]; }
+    KOKKOS_INLINE_FUNCTION int team_size() const { return m_team_size; }
+    KOKKOS_INLINE_FUNCTION int vector_length() const { return m_vector_length; }
+
+
+    KOKKOS_INLINE_FUNCTION
+    ROCmTeamMember( const hc::tiled_index< 1 > & arg_idx, int league_size_,int team_size_ )
+      : m_league_size( league_size_ )
+      , m_team_size( team_size_ )
+      , m_team_shared( nullptr, 0 )
+      , m_vector_length( 1 )
+      , m_idx( arg_idx )
+      {}
+
+    KOKKOS_INLINE_FUNCTION
+    ROCmTeamMember( const hc::tiled_index< 1 > & arg_idx, int league_size_,int team_size_, char * shared,  std::size_t shsize, std::size_t scratch_size0, char * scratch_ptr, std::size_t scratch_size1, std::size_t vector_length)
+      : m_league_size( league_size_ )
+      , m_team_size( team_size_ )
+      , m_team_shared( shared +  
+                          arg_idx.tile[0]*(shsize+scratch_size0), 
+                       (shsize+scratch_size0)*league_size_, 
+                       scratch_ptr + arg_idx.tile[0]*scratch_size1, 
+                       scratch_size1*league_size_)
+      , m_vector_length( vector_length )
+      , m_idx( arg_idx )
+      {}
+
+    KOKKOS_INLINE_FUNCTION
+    void team_barrier() const {
+      m_idx.barrier.wait();
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    void team_broadcast(const ValueType& value, const int& thread_id ) const 
+    {
+      static_assert(std::is_trivially_default_constructible(), "Only trivial constructible types can be broadcasted");
+      tile_static ValueType local_value;
+      zero_init(local_value);
+      if (this->team_rank() == thread_id) {
+        local_value = value;
+      }
+      this->team_barrier();
+      value = local_value;
+    }
+// Reduce accross a team of threads.
+//
+// Each thread has vector_length elements.
+// This reduction is for TeamThreadRange operations, where the range
+// is spread across threads.  Effectively, there are vector_length
+// independent reduction operations.
+// This is different from a reduction across the elements of a thread,
+// which reduces every vector element.
+
+    template< class ValueType, class JoinOp >
+    KOKKOS_INLINE_FUNCTION
+    ValueType team_reduce( const ValueType & value , const JoinOp & op_in) const
+    {
+      typedef JoinLambdaAdapter JoinOpFunctor ;
+      const JoinOpFunctor op(op_in);
+
+      tile_static ValueType buffer[512];
+      const auto local = lindex();
+      const auto team  = team_rank();
+      auto vector_rank = local%m_vector_length;
+      auto thread_base = team*m_vector_length;
+
+      const std::size_t size = next_pow_2(m_team_size+1)/2;
+#if defined(ROCM15)
+      buffer[local] = value;
+#else
+        // ROCM 1.5 handles address spaces better, previous version didn't
+      lds_for(buffer[local], [&](ValueType& x)
+      {
+          x = value;
+      });
+#endif
+      m_idx.barrier.wait();
+
+      for(std::size_t s = 1; s < size; s *= 2)
+      {
+          const std::size_t index = 2 * s * team;
+          if (index < size)
+          {
+#if defined(ROCM15)
+                op.join(buffer[vector_rank+index*m_vector_length],
+                        buffer[vector_rank+(index+s)*m_vector_length]);
+#else
+              lds_for(buffer[vector_rank+index*m_vector_length], [&](ValueType& x)
+              {
+                  lds_for(buffer[vector_rank+(index+s)*m_vector_length],
+                                [&](ValueType& y)
+                  {
+                      op.join(x, y);
+                  });
+              });
+#endif
+          }
+          m_idx.barrier.wait();
+      }
+
+      if (local == 0)
+      {
+          for(int i=size*m_vector_length; i
+    KOKKOS_INLINE_FUNCTION
+    ValueType thread_reduce( const ValueType & value , const JoinOp & op_in) const
+    {
+      typedef JoinLambdaAdapter JoinOpFunctor ;
+      const JoinOpFunctor op(op_in);
+
+      const auto local = m_idx.local[0];
+      tile_static ValueType buffer[512];
+      const std::size_t size = m_vector_length; //vector length must be power of 2
+      auto vector_rank = local%m_vector_length;
+      auto thread_base = team_rank()*m_vector_length;
+      lds_for(buffer[local], [&](ValueType& x)
+      {
+          x = value;
+      });
+      m_idx.barrier.wait();
+      for(std::size_t s = 1; s < size; s *= 2)
+      {
+          const std::size_t index = 2 * s * vector_rank;
+          if (index < size)
+          {
+#if defined(ROCM15)
+              op.join(buffer[thread_base+index], buffer[thread_base+index+s]);
+#else
+
+              lds_for(buffer[thread_base+index], [&](ValueType& x)
+              {
+                  lds_for(buffer[thread_base+index+s], [&](ValueType& y)
+                  {
+                      op.join(x, y);
+                  });
+              });
+#endif
+          }
+          m_idx.barrier.wait();
+      }
+
+      m_idx.barrier.wait();
+      return buffer[thread_base];
+    }
+
+    /** \brief  Intra-team exclusive prefix sum with team_rank() ordering
+     *          with intra-team non-deterministic ordering accumulation.
+     *
+     *  The global inter-team accumulation value will, at the end of the
+     *  league's parallel execution, be the scan's total.
+     *  Parallel execution ordering of the league's teams is non-deterministic.
+     *  As such the base value for each team's scan operation is similarly
+     *  non-deterministic.
+     */
+    template< typename Type >
+    KOKKOS_INLINE_FUNCTION Type team_scan( const Type & value , Type * const global_accum = nullptr ) const
+    {
+  #if 0
+      const auto local = m_idx.local[0];
+      const auto last = m_team_size - 1;
+      const auto init = 0;
+      tile_static Type buffer[256];
+
+      if (local == last) buffer[0] = init;
+      else buffer[local] = value;
+
+      m_idx.barrier.wait();
+
+      for(std::size_t s = 1; s < m_team_size; s *= 2)
+      {
+          if (local >= s) buffer[local] += buffer[local - s];
+          m_idx.barrier.wait();
+      }
+
+      if ( global_accum )
+      { 
+         if(local == last)
+         {
+            atomic_fetch_add(global_accum, buffer[local] + value);
+         }
+         m_idx.barrier.wait();
+         buffer[local] += *global_accum;
+      }
+      m_idx.barrier.wait();
+      return buffer[local];
+#else
+      tile_static Type sarray[2][256+1];
+      int lid = m_idx.local[0];
+      int lp1 = lid+1;
+
+      int toggle = 1;
+      int _toggle = 0;
+      m_idx.barrier.wait();
+
+      if(lid == 0) 
+      {
+         sarray[1][0] = 0;
+         sarray[0][0] = 0;
+      }
+      sarray[1][lp1] = value;
+
+      m_idx.barrier.wait();
+      for(int stride = 1; stride < m_team_size; stride*=2)
+      {
+         if(lid >= stride)
+         {
+            sarray[_toggle][lp1] =
+                          sarray[toggle][lp1]+sarray[toggle][lp1-stride];
+         }
+         else
+         {
+            sarray[_toggle][lp1] = sarray[toggle][lp1];
+         }
+         toggle = _toggle;
+         _toggle = 1-toggle;
+         m_idx.barrier.wait();
+      }
+
+      if ( global_accum )
+      { 
+         if(m_team_size == lp1)
+         {
+            sarray[toggle][m_team_size] = atomic_fetch_add(global_accum,sarray[toggle][m_team_size]);
+         }
+         m_idx.barrier.wait();
+         sarray[toggle][lid] += sarray[toggle][m_team_size];
+      }
+      m_idx.barrier.wait();
+      return sarray[toggle][lid];
+#endif
+    }
+
+  private:
+    int m_league_size ;
+    int m_team_size ;
+    const scratch_memory_space  m_team_shared;
+
+  public:
+    int m_vector_length;
+    hc::tiled_index<1> m_idx;
+  };
+}
+} // namespace Kokkos
+#include 
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template< class FunctorType , class... Traits >
+class ParallelFor< FunctorType
+                 , Kokkos::RangePolicy< Traits... >, Kokkos::Experimental::ROCm >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Traits... > Policy ;
+
+public:
+
+  inline
+  ParallelFor( const FunctorType & f
+             , const Policy      & policy )
+    {
+
+
+      const auto len = policy.end()-policy.begin();
+      const auto offset = policy.begin();
+      if(len == 0) return;
+// define a lambda to work around a compiler issue.  The compiler does not
+// properly dereference f inside the pfe.
+auto foo = [=](size_t i){rocm_invoke(f, i);};
+
+#if __hcc_workweek__ > 16600
+      hc::parallel_for_each(hc::extent<1>(len) , [=](const hc::index<1> & idx) [[hc]]  [[hc_max_workgroup_dim(1024,1,1)]]
+#else
+      hc::parallel_for_each(hc::extent<1>(len).tile(256) , [=](const hc::index<1> & idx) [[hc]]
+#endif
+      {
+        if(idx[0]
+class ParallelFor< F
+                 , Kokkos::TeamPolicy< Traits... >
+                 , Kokkos::Experimental::ROCm >
+{
+  using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >;
+  typedef Kokkos::Impl::FunctorValueTraits ValueTraits;
+
+public:
+  inline
+  ParallelFor( const F & f
+             , const Policy      & policy )
+    {
+      const auto league_size  = policy.league_size();
+      const auto team_size    = policy.team_size();
+      const int vector_length = policy.vector_length();
+      const auto total_size   = league_size * team_size * vector_length;
+      const int scratch_size0 = policy.scratch_size(0,team_size);
+      const int scratch_size1 = policy.scratch_size(1,team_size);
+
+      if(total_size == 0) return;
+
+      const auto shared_size = FunctorTeamShmemSize< F >::value( f , team_size );
+      char * scratch = NULL;
+      char * shared = (char *)rocm_device_allocate(shared_size * league_size +
+                                                   scratch_size0*league_size);
+      if(0 flat_extent( total_size );
+
+      hc::tiled_extent< 1 > team_extent = flat_extent.tile(team_size*vector_length);
+      hc::parallel_for_each( team_extent , [=](hc::tiled_index<1> idx) [[hc]]
+      {
+        rocm_invoke(f, typename Policy::member_type(idx, league_size, team_size, shared, shared_size, scratch_size0, scratch, scratch_size1,vector_length));
+      }).wait();
+
+      if(0
+class ParallelReduce<
+  FunctorType , Kokkos::RangePolicy< Traits... >, ReducerType, Kokkos::Experimental::ROCm >
+{
+public:
+
+  typedef Kokkos::RangePolicy< Traits... > Policy ;
+
+  // TODO: Use generic lambdas instead
+  struct invoke_fn
+  {
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(std::size_t size, F&& f, hc::tiled_index<1> idx, tile_desc td, Ts&&... xs) const
+    {
+      auto global = idx.global[0];
+      if (global < size) f(idx.global[0], static_cast(xs)...);
+    }
+  };
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType  & f,
+                  const Policy       & policy,
+                  const ViewType & result_view,
+                  typename std::enable_if<
+                               Kokkos::is_view< ViewType >::value &&
+                              !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    {
+      typedef typename Policy::work_tag Tag;
+      typedef Kokkos::Impl::FunctorValueTraits< FunctorType , Tag > ValueTraits;
+      typedef Kokkos::Impl::FunctorValueInit< FunctorType , Tag > ValueInit;
+      typedef typename ValueTraits::reference_type reference_type;
+
+      const auto total_size = policy.end() - policy.begin();
+
+      if(total_size==0) {
+        if (result_view.data()) {
+           ValueInit::init( f , result_view.data() );
+        }
+        return;
+      }
+
+      Kokkos::Impl::reduce_enqueue< Tag >
+        ( total_size 
+        , f
+        , InvalidType{}
+        , rocm_capture(invoke_fn{}, total_size)
+        , result_view.data()
+        , result_view.extent(0)
+        );
+    }
+
+  inline
+  ParallelReduce( const FunctorType & f,
+                  Policy       policy,
+                  const ReducerType& reducer )
+  {
+      typedef typename Policy::work_tag Tag;
+
+      typedef Kokkos::Impl::if_c< std::is_same::value,                                   FunctorType, ReducerType> ReducerConditional;
+      typedef typename ReducerConditional::type ReducerTypeFwd;
+      typedef Kokkos::Impl::FunctorValueTraits< FunctorType , Tag > ValueTraits;
+      typedef Kokkos::Impl::FunctorValueInit< ReducerType, Tag > ValueInit ;
+
+      typedef typename ValueTraits::reference_type reference_type;
+
+      const auto total_size = policy.end() - policy.begin();
+
+      if(total_size==0) {
+        if (reducer.view().data()) {
+           ValueInit::init( ReducerConditional::select(f,reducer), 
+                            reducer.view().data() );
+        }
+        return;
+      }
+
+      Kokkos::Impl::reduce_enqueue< Tag >
+        ( total_size 
+        , f
+        , reducer
+        , rocm_capture(invoke_fn{}, total_size)
+        , reducer.view().data()
+        , reducer.view().extent(0)
+        );
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void execute() const {}
+
+};
+
+template< class FunctorType, class ReducerType, class... Traits >
+class ParallelReduce<
+   FunctorType , Kokkos::TeamPolicy< Traits... >, ReducerType, Kokkos::Experimental::ROCm >
+{
+  using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >;
+  typedef Kokkos::Impl::FunctorValueTraits ValueTraits;
+
+public:
+
+  struct invoke_fn
+  {
+    template
+    KOKKOS_INLINE_FUNCTION void operator()(Create&& create, F&& f, hc::tiled_index<1> idx, tile_desc td, Ts&&... xs) const
+    {
+      f(create(idx, td), static_cast(xs)...);
+    }
+  };
+
+  template< class ViewType >
+  inline
+  ParallelReduce( const FunctorType  & f,
+                  const Policy       & policy,
+                  const ViewType     & result_view,
+                typename std::enable_if<
+                  Kokkos::is_view< ViewType >::value &&
+                  !Kokkos::is_reducer_type::value
+                  ,void*>::type = NULL)
+    {
+      const int league_size = policy.league_size();
+      const int team_size = policy.team_size(f);
+      const int vector_length = policy.vector_length();
+      const int scratch_size0 = policy.scratch_size(0,team_size);
+      const int scratch_size1 = policy.scratch_size(1,team_size);
+      const int total_size = league_size * team_size ;
+
+      if(total_size == 0) return;
+
+      const int reduce_size = ValueTraits::value_size( f );
+      const int shared_size = FunctorTeamShmemSize< FunctorType >::value( f , team_size );
+
+      char * shared;
+      char * scratch = NULL;
+
+      shared = (char *)rocm_device_allocate(league_size *
+                             (shared_size + scratch_size0));
+      if(0 idx, tile_desc td) 
+      { 
+
+        return typename Policy::member_type(idx, league_size, td.team_size, 
+                                          shared, shared_size, scratch_size0,
+                                          scratch, scratch_size1, 
+                                          vector_length); 
+      };
+
+      Kokkos::Impl::reduce_enqueue< typename Policy::work_tag >
+      ( total_size*vector_length
+        , f
+        , InvalidType{}
+        , rocm_capture(invoke_fn{}, create_team_member)
+        , result_view.ptr_on_device()
+        , result_view.dimension_0()
+        , team_size 
+        , vector_length 
+        , shared_size
+      );
+
+      if(0::value( f , team_size );
+      const int scratch_size0 = policy.scratch_size(0,team_size);
+      const int scratch_size1 = policy.scratch_size(1,team_size);
+
+      char * shared;
+      char * scratch = NULL;
+      shared = (char *)rocm_device_allocate((shared_size + scratch_size0) *
+                                            league_size);
+      if(0 idx, tile_desc td) 
+      { 
+        return typename Policy::member_type(idx, league_size, td.tile_size, shared, shared_size, scratch_size0, scratch, scratch_size1, vector_length); 
+      };
+
+      Kokkos::Impl::reduce_enqueue< typename Policy::work_tag >
+      ( league_size
+        , f
+        , reducer
+        , rocm_capture(invoke_fn{}, create_team_member)
+        , reducer.view().data()
+        , reducer.view().extent(0),team_size,vector_length
+        , shared_size
+     );
+
+      if(0
+class ParallelScan< FunctorType , Kokkos::RangePolicy< Traits... >, Kokkos::Experimental::ROCm >
+{
+private:
+
+  typedef Kokkos::RangePolicy< Traits... > Policy;
+  typedef typename Policy::work_tag Tag;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType, Tag>  ValueTraits;
+
+public:
+
+  //----------------------------------------
+
+  inline
+  ParallelScan( const FunctorType & f
+              , const Policy      & policy )
+  {
+    const auto len = policy.end()-policy.begin();
+
+
+    if(len==0) return;
+
+    scan_enqueue(len, f, [](hc::tiled_index<1> idx, int, int) { return idx.global[0]; });
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void execute() const {}
+
+  //----------------------------------------
+};
+
+template< class FunctorType , class... Traits>
+class ParallelScan< FunctorType , Kokkos::TeamPolicy< Traits... >, Kokkos::Experimental::ROCm >
+{
+private:
+
+  using Policy = Kokkos::Impl::TeamPolicyInternal< Kokkos::Experimental::ROCm, Traits... >;
+  typedef typename Policy::work_tag Tag;
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType, Tag>  ValueTraits;
+
+public:
+
+  //----------------------------------------
+
+  inline
+  ParallelScan( const FunctorType & f
+              , const Policy      & policy )
+  {
+    const auto league_size = policy.league_size();
+    const auto team_size = policy.team_size(f);
+    const auto len  = league_size * team_size;
+      
+    if(len == 0) return;
+
+    scan_enqueue(len, f, [&](hc::tiled_index<1> idx, int n_teams, int n_leagues) { return typename Policy::member_type(idx,n_leagues,n_teams); });
+  }
+
+  KOKKOS_INLINE_FUNCTION
+  void execute() const {}
+
+  //----------------------------------------
+};
+
+}
+}
+
+namespace Kokkos {
+namespace Impl {
+  template
+  struct TeamThreadRangeBoundariesStruct {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+    const ROCmTeamMember& thread;
+
+#if defined( __HCC_ACCELERATOR__ )
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( thread_.team_rank() ),
+      end( count ),
+      increment( thread_.team_size() ),
+      thread(thread_)
+    {}
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_,  const iType& begin_, const iType& end_):
+      start( begin_ + thread_.team_rank() ),
+      end( end_ ),
+      increment( thread_.team_size() ),
+      thread(thread_)
+    {}
+#else
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 ),
+      thread(thread_)
+    {}
+    KOKKOS_INLINE_FUNCTION
+    TeamThreadRangeBoundariesStruct (const ROCmTeamMember& thread_,  const iType& begin_, const iType& end_):
+      start( begin_ ),
+      end( end_ ),
+      increment( 1 ),
+      thread(thread_)
+    {}
+#endif
+  };
+  template
+  struct ThreadVectorRangeBoundariesStruct {
+    typedef iType index_type;
+    const iType start;
+    const iType end;
+    const iType increment;
+    const ROCmTeamMember& thread;
+
+#if defined( __HCC_ACCELERATOR__ )
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( thread_.lindex()%thread_.vector_length() ),
+      end( count ),
+      increment( thread_.vector_length() ),
+      thread(thread_)
+    {}
+
+//    KOKKOS_INLINE_FUNCTION
+//    ThreadVectorRangeBoundariesStruct (const iType& count):
+//      start( 0 ),
+//      end( count ),
+//      increment( 1 )
+//    {}
+#else
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorRangeBoundariesStruct (const ROCmTeamMember& thread_, const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 ),
+      thread(thread_)
+    {}
+    KOKKOS_INLINE_FUNCTION
+    ThreadVectorRangeBoundariesStruct (const iType& count):
+      start( 0 ),
+      end( count ),
+      increment( 1 )
+    {}
+#endif
+  };
+
+}
+}
+
+namespace Kokkos {
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct
+  TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType& count) {
+  return Impl::TeamThreadRangeBoundariesStruct(thread,count);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct::type,Impl::ROCmTeamMember>
+  TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType1& begin, const iType2& end) {
+  typedef typename std::common_type< iType1, iType2 >::type iType;
+  return Impl::TeamThreadRangeBoundariesStruct(thread,begin,end);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct
+  ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& count) {
+  return Impl::ThreadVectorRangeBoundariesStruct(thread,count);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadSingleStruct PerTeam(const Impl::ROCmTeamMember& thread) {
+  return Impl::ThreadSingleStruct(thread);
+}
+
+KOKKOS_INLINE_FUNCTION
+Impl::VectorSingleStruct PerThread(const Impl::ROCmTeamMember& thread) {
+  return Impl::VectorSingleStruct(thread);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct& single_struct, const FunctorType& lambda) {
+  if(single_struct.team_member.vector_rank()==0) lambda();
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct& single_struct, const FunctorType& lambda) {
+  if((single_struct.team_member.lindex()==0)) lambda();
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::VectorSingleStruct& single_struct, const FunctorType& lambda, ValueType& val) {
+#if defined(ROCM15)
+  // 1.5 needs this more proper restriction on which work units run
+  if( single_struct.team_member.vector_rank()==0) lambda(val);
+  val = shfl(val,0,single_struct.team_member.vector_length());
+#else
+  // but older compilers are fine with this (TestTeamVector::Test< Kokkos::Experimental::ROCm >(4))
+  lambda(val);
+#endif
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void single(const Impl::ThreadSingleStruct& single_struct, const FunctorType& lambda, ValueType& val) {
+  if(single_struct.team_member.lindex()==0) lambda(val);
+  single_struct.team_member.team_broadcast(val,0);
+}
+
+}
+
+namespace Kokkos {
+
+  /** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+   *
+   * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+   * This functionality requires C++11 support.*/
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Lambda& lambda) {
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Inter-thread thread range parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries,
+                     const Lambda & lambda, ValueType& result) {
+
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+  result = loop_boundaries.thread.team_reduce(result,
+                                              Impl::JoinAdd());
+//  Impl::rocm_intra_workgroup_reduction( loop_boundaries.thread, result,
+//               Impl::JoinAdd());
+//  Impl::rocm_inter_workgroup_reduction( loop_boundaries.thread, result,
+//               Impl::JoinAdd());
+}
+
+/** \brief  Intra-thread thread range parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries,
+                     const Lambda & lambda, const JoinType& join, ValueType& result) {
+
+#if defined(ROCM15)
+  ValueType tmp = result;
+  //  Simpler code works with ROCM1.5
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,tmp);
+  }
+  result = loop_boundaries.thread.team_reduce(tmp,join);
+#else
+  // this workaround freezes up with ROCM1.5, but needed for earlier compilers
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    join(result,tmp);
+  }
+  result = loop_boundaries.thread.team_reduce(result,join);
+#endif
+//  Impl::rocm_intra_workgroup_reduction( loop_boundaries.thread, result,join);
+//  Impl::rocm_inter_workgroup_reduction( loop_boundaries.thread, result,join);
+}
+
+} //namespace Kokkos
+
+
+namespace Kokkos {
+/** \brief  Intra-thread vector parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread.
+ * This functionality requires C++11 support.*/
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_for(const Impl::ThreadVectorRangeBoundariesStruct&
+    loop_boundaries, const Lambda& lambda) {
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment)
+    lambda(i);
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a summation of
+ * val is performed and put into result. This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const Lambda & lambda, ValueType& result) {
+  result = ValueType();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    ValueType tmp = ValueType();
+    lambda(i,tmp);
+    result+=tmp;
+  }
+  result = loop_boundaries.thread.thread_reduce(result,Impl::JoinAdd());
+}
+
+/** \brief  Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of
+ * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result.
+ * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore
+ * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or
+ * '1 for *'). This functionality requires C++11 support.*/
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& result) {
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);  
+    loop_boundaries.thread.team_barrier();
+  }
+  result = loop_boundaries.thread.thread_reduce(result,join);
+}
+
+/** \brief  Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final)
+ *          for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan operation is performed.
+ * Depending on the target execution space the operator might be called twice: once with final=false
+ * and once with final=true. When final==true val contains the prefix sum value. The contribution of this
+ * "i" needs to be added to val no matter whether final==true or not. In a serial execution
+ * (i.e. team_size==1) the operator is only called once with final==true. Scan_val will be set
+ * to the final sum value over all vector lanes.
+ * This functionality requires C++11 support.*/
+template< typename iType, class FunctorType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan(const Impl::ThreadVectorRangeBoundariesStruct&
+      loop_boundaries, const FunctorType & lambda) {
+
+  typedef Kokkos::Impl::FunctorValueTraits< FunctorType , void > ValueTraits ;
+  typedef typename ValueTraits::value_type value_type ;
+
+  value_type scan_val = value_type();
+#if (__ROCM_ARCH__ >= 800)
+// adopt the cuda vector shuffle method
+  const int VectorLength = loop_boundaries.increment;
+  int lid = loop_boundaries.thread.lindex();
+  int vector_rank = lid%VectorLength;
+
+  iType loop_bound = ((loop_boundaries.end+VectorLength-1)/VectorLength) * VectorLength;
+  value_type val ;
+  for(int _i = vector_rank; _i < loop_bound; _i += VectorLength) {
+    val = value_type();
+    if(_i 1) {
+      const value_type tmp2 = shfl_up(tmp, 1,VectorLength);
+      if(vector_rank > 0)
+        tmp+=tmp2;
+    }
+    if(vector_rank == 1)
+      result_i = tmp;
+    if (VectorLength > 3) {
+      const value_type tmp2 = shfl_up(tmp, 2,VectorLength);
+      if(vector_rank > 1)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >= 2) &&
+        (vector_rank < 4))
+      result_i = tmp;
+    if (VectorLength > 7) {
+      const value_type tmp2 = shfl_up(tmp, 4,VectorLength);
+      if(vector_rank > 3)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >= 4) &&
+        (vector_rank < 8))
+      result_i = tmp;
+    if (VectorLength > 15) {
+      const value_type tmp2 = shfl_up(tmp, 8,VectorLength);
+      if(vector_rank > 7)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >= 8) &&
+        (vector_rank < 16))
+      result_i = tmp;
+    if (VectorLength > 31) {
+      const value_type tmp2 = shfl_up(tmp, 16,VectorLength);
+      if(vector_rank > 15)
+        tmp+=tmp2;
+    }
+    if ((vector_rank >=16) &&
+        (vector_rank < 32))
+      result_i = tmp;
+    if (VectorLength > 63) {
+      const value_type tmp2 = shfl_up(tmp, 32,VectorLength);
+      if(vector_rank > 31)
+        tmp+=tmp2;
+    }
+
+    if (vector_rank >= 32)
+      result_i = tmp;
+
+    val = scan_val + result_i - val;
+    scan_val += shfl(tmp,VectorLength-1,VectorLength);
+    if(_i
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+//////////////////////////////////////////////////////////////////////////////////////////////////////////////////////
+
+namespace Kokkos {
+namespace Impl {
+
+template
+T* reduce_value(T* x, std::true_type) [[hc]]
+{
+  return x;
+}
+
+template
+T& reduce_value(T* x, std::false_type) [[hc]]
+{
+  return *x;
+}
+
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+struct always_true
+{
+    template
+    bool operator()(Ts&&...) const
+    {
+        return true;
+    }
+};
+#endif
+
+template< class Tag, class F, class ReducerType, class Invoker, class T >
+void reduce_enqueue(
+  const int szElements,  // size of the extent
+  const F & f,
+  const ReducerType& reducer,
+  Invoker invoke,
+  T * const output_result,
+  int const output_length,
+  const int team_size=64,
+  const int vector_size=1,
+  int const shared_size=0)
+{
+  using namespace hc ;
+
+  typedef Kokkos::Impl::if_c< std::is_same::value, F, ReducerType> ReducerConditional;
+  typedef typename ReducerConditional::type ReducerTypeFwd;
+
+  typedef Kokkos::Impl::FunctorValueTraits< ReducerTypeFwd , Tag > ValueTraits ;
+  typedef Kokkos::Impl::FunctorValueInit< ReducerTypeFwd , Tag >   ValueInit ;
+  typedef Kokkos::Impl::FunctorValueJoin< ReducerTypeFwd , Tag >   ValueJoin ;
+  typedef Kokkos::Impl::FunctorFinal< ReducerTypeFwd , Tag >       ValueFinal ;
+
+  typedef typename ValueTraits::pointer_type   pointer_type ;
+  typedef typename ValueTraits::reference_type reference_type ;
+
+  if (output_length < 1) return;
+
+  assert(output_result != nullptr);
+  const auto td = get_tile_desc(szElements,output_length,team_size,vector_size, shared_size);
+
+  // allocate host and device memory for the results from each team
+  std::vector result_cpu(td.num_tiles*output_length);
+  hc::array result(td.num_tiles*output_length);
+
+  auto fut = tile_for(td, [=,&result](hc::tiled_index<1> t_idx, tile_buffer buffer) [[hc]] 
+  {
+      const auto local = t_idx.local[0];
+      const auto global = t_idx.global[0];
+      const auto tile = t_idx.tile[0];
+
+      buffer.action_at(local, [&](T* state)
+      {
+          ValueInit::init(ReducerConditional::select(f, reducer), state);
+          invoke(make_rocm_invoke_fn(f), t_idx, td, reduce_value(state, std::is_pointer()));
+      });
+      t_idx.barrier.wait();
+
+      // Reduce within a tile using multiple threads.
+// even though buffer.size is always 64, the value 64 must be hard coded below
+// due to a compiler bug
+//      for(std::size_t s = 1; s < buffer.size(); s *= 2)
+      for(std::size_t s = 1; s < 64; s *= 2)
+      {
+          const std::size_t index = 2 * s * local;
+//          if (index < buffer.size())
+          if (index < 64)
+          {
+              buffer.action_at(index, index + s, [&](T* x, T* y)
+              {
+                  ValueJoin::join(ReducerConditional::select(f, reducer), x, y);
+              });
+          }
+          t_idx.barrier.wait();
+      }
+
+      // Store the tile result in the global memory.
+      if (local == 0)
+      {
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+          // Workaround for assigning from LDS memory: std::copy should work
+          // directly
+          buffer.action_at(0, [&](T* x)
+          {
+#if ROCM15
+// new ROCM 15 address space changes aren't implemented in std algorithms yet
+              auto * src = reinterpret_cast(x);
+              auto * dest = reinterpret_cast(result.data()+tile*output_length);
+              for(int i=0; i
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#if defined( __HCC__ ) && defined( KOKKOS_ENABLE_ROCM )
+
+//#include 
+
+#include 
+#include 
+#include 
+#include 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+//----------------------------------------------------------------------------
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl( T & out , T const & in , int lane ,
+  typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
+{
+  *reinterpret_cast(&out) =
+    __shfl( *reinterpret_cast(&in) , lane , width );
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl( T & out , T const & in , int lane ,
+  typename std::enable_if
+    < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) )
+    , int >::type width )
+{
+  enum : int { N = sizeof(T) / sizeof(int) };
+
+  for ( int i = 0 ; i < N ; ++i ) {
+    reinterpret_cast(&out)[i] =
+      __shfl( reinterpret_cast(&in)[i] , lane , width );
+  }
+}
+
+//----------------------------------------------------------------------------
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_down( T & out , T const & in , int delta ,
+  typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
+{
+  *reinterpret_cast(&out) =
+    __shfl_down( *reinterpret_cast(&in) , delta , width );
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_down( T & out , T const & in , int delta ,
+  typename std::enable_if
+    < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) )
+    , int >::type width )
+{
+  enum : int { N = sizeof(T) / sizeof(int) };
+
+  for ( int i = 0 ; i < N ; ++i ) {
+    reinterpret_cast(&out)[i] =
+      __shfl_down( reinterpret_cast(&in)[i] , delta , width );
+  }
+}
+
+//----------------------------------------------------------------------------
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_up( T & out , T const & in , int delta ,
+  typename std::enable_if< sizeof(int) == sizeof(T) , int >::type width )
+{
+  *reinterpret_cast(&out) =
+    __shfl_up( *reinterpret_cast(&in) , delta , width );
+}
+
+template< typename T >
+KOKKOS_INLINE_FUNCTION
+void rocm_shfl_up( T & out , T const & in , int delta ,
+  typename std::enable_if
+    < ( sizeof(int) < sizeof(T) ) && ( 0 == ( sizeof(T) % sizeof(int) ) )
+    , int >::type width )
+{
+  enum : int { N = sizeof(T) / sizeof(int) };
+
+  for ( int i = 0 ; i < N ; ++i ) {
+    reinterpret_cast(&out)[i] =
+      __shfl_up( reinterpret_cast(&in)[i] , delta , width );
+  }
+}
+#if 0
+//----------------------------------------------------------------------------
+/** \brief  Reduce within a workgroup over team.vector_length(), the "vector" dimension.
+ *
+ *  This will be called within a nested, intra-team parallel operation.
+ *  Use shuffle operations to avoid conflicts with shared memory usage.
+ *
+ *  Requires:
+ *    team.vector_length() is power of 2
+ *    team.vector_length() <= 32 (one workgroup)
+ *
+ *  Cannot use "butterfly" pattern because floating point
+ *  addition is non-associative.  Therefore, must broadcast
+ *  the final result.
+ */
+template< class Reducer >
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_workgroup_vector_reduce( Reducer const & reducer )
+{
+  static_assert(
+    std::is_reference< typename Reducer::reference_type >::value , "" );
+
+  if ( 1 < team.vector_length() ) {
+
+    typename Reducer::value_type tmp ;
+
+    for ( int i = team.vector_length() ; ( i >>= 1 ) ; ) {
+
+      rocm_shfl_down( tmp , reducer.reference() , i , team.vector_length() );
+
+      if ( team.vector_rank() < i ) { reducer.join( reducer.data() , & tmp ); }
+    }
+
+    // Broadcast from root "lane" to all other "lanes"
+
+    rocm_shfl( reducer.reference() , reducer.reference() , 0 , team.vector_length() );
+  }
+}
+
+/** \brief  Inclusive scan over team.vector_length(), the "vector" dimension.
+ *
+ *  This will be called within a nested, intra-team parallel operation.
+ *  Use shuffle operations to avoid conflicts with shared memory usage.
+ *
+ *  Algorithm is concurrent bottom-up reductions in triangular pattern
+ *  where each ROCM thread is the root of a reduction tree from the
+ *  zeroth ROCM thread to itself.
+ *
+ *  Requires:
+ *    team.vector_length() is power of 2
+ *    team.vector_length() <= 32 (one workgroup)
+ */
+template< typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_workgroup_vector_inclusive_scan( ValueType & local )
+{
+  ValueType tmp ;
+
+  // Bottom up:
+  //   [t] += [t-1] if t >= 1
+  //   [t] += [t-2] if t >= 2
+  //   [t] += [t-4] if t >= 4
+  // ...
+
+  for ( int i = 1 ; i < team.vector_length() ; i <<= 1 ) {
+
+    rocm_shfl_up( tmp , local , i , team.vector_length() );
+
+    if ( i <= team.vector_rank() ) { local += tmp ; }
+  }
+}
+#endif
+
+//----------------------------------------------------------------------------
+/*
+ *  Algorithmic constraints:
+ *   (a) threads with same team.team_rank() have same value
+ *   (b) team.vector_length() == power of two
+ *   (c) blockDim.z == 1
+ */
+
+template< class ValueType , class JoinOp>
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_workgroup_reduction( const ROCmTeamMember& team, 
+                                       ValueType& result,
+                                       const JoinOp& join) {
+
+  unsigned int shift = 1;
+  int max_active_thread = team.team_size();
+
+  //Reduce over values from threads with different team.team_rank()
+  while(team.vector_length() * shift < 32 ) {
+    const ValueType tmp = shfl_down(result, team.vector_length()*shift,32u);
+    //Only join if upper thread is active (this allows non power of two for team.team_size()
+    if(team.team_rank() + shift < max_active_thread)
+      join(result , tmp);
+    shift*=2;
+  }
+
+  result = shfl(result,0,32);
+}
+
+template< class ValueType , class JoinOp>
+KOKKOS_INLINE_FUNCTION
+void rocm_inter_workgroup_reduction( const ROCmTeamMember& team,
+                                       ValueType& value,
+                                       const JoinOp& join) {
+
+  #define STEP_WIDTH 4
+  
+  tile_static ValueType sh_result[256];
+  int max_active_thread = team.team_size();
+  ValueType* result = (ValueType*) & sh_result;
+  const unsigned step = 256 / team.vector_length();
+  unsigned shift = STEP_WIDTH;
+  const int id = team.team_rank()%step==0?team.team_rank()/step:65000;
+  if(id < STEP_WIDTH ) {
+    result[id] = value;
+  }
+  team.team_barrier();
+
+  while (shift<=max_active_thread/step) {
+    if(shift<=id && shift+STEP_WIDTH>id && team.vector_rank()==0) {
+      join(result[id%STEP_WIDTH],value);
+    }
+    team.team_barrier();
+    shift+=STEP_WIDTH;
+  }
+
+
+  value = result[0];
+  for(int i = 1; (i*step
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_block_reduction( ROCmTeamMember& team,
+                                        ValueType& value,
+                                        const JoinOp& join,
+                                        const int max_active_thread) {
+  rocm_intra_workgroup_reduction(team,value,join,max_active_thread);
+  rocm_inter_workgroup_reduction(team,value,join,max_active_thread);
+}
+
+template< class FunctorType , class JoinOp , class ArgTag = void >
+KOKKOS_INLINE_FUNCTION
+bool rocm_inter_block_reduction( ROCmTeamMember& team,
+                                 typename FunctorValueTraits< FunctorType , ArgTag >::reference_type  value,
+                                 typename FunctorValueTraits< FunctorType , ArgTag >::reference_type  neutral,
+                                 const JoinOp& join,
+                                 ROCm::size_type * const m_scratch_space,
+                                 typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type const result,
+                                 ROCm::size_type * const m_scratch_flags,
+                                 const int max_active_thread) {
+#ifdef __ROCM_ARCH__
+  typedef typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type pointer_type;
+  typedef typename FunctorValueTraits< FunctorType , ArgTag >::value_type value_type;
+
+  //Do the intra-block reduction with shfl operations and static shared memory
+  rocm_intra_block_reduction(value,join,max_active_thread);
+
+  const unsigned id = team.team_rank()*team.vector_length() + team.vector_rank();
+
+  //One thread in the block writes block result to global scratch_memory
+  if(id == 0 ) {
+    pointer_type global = ((pointer_type) m_scratch_space) + blockIdx.x;
+    *global = value;
+  }
+
+  //One workgroup of last block performs inter block reduction through loading the block values from global scratch_memory
+  bool last_block = false;
+
+  team.team_barrier();
+  if ( id < 32 ) {
+    ROCm::size_type count;
+
+    //Figure out whether this is the last block
+    if(id == 0)
+      count = Kokkos::atomic_fetch_add(m_scratch_flags,1);
+    count = Kokkos::shfl(count,0,32);
+
+    //Last block does the inter block reduction
+    if( count == gridDim.x - 1) {
+      //set flag back to zero
+      if(id == 0)
+        *m_scratch_flags = 0;
+      last_block = true;
+      value = neutral;
+
+      pointer_type const volatile global = (pointer_type) m_scratch_space ;
+
+      //Reduce all global values with splitting work over threads in one workgroup
+      const int step_size = team.vector_length()*team.team_size() < 32 ? team.vector_length()*team.team_size() : 32;
+      for(int i=id; i 1) {
+        value_type tmp = Kokkos::shfl_down(value, 1,32);
+        if( id + 1 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 2) {
+        value_type tmp = Kokkos::shfl_down(value, 2,32);
+        if( id + 2 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 4) {
+        value_type tmp = Kokkos::shfl_down(value, 4,32);
+        if( id + 4 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 8) {
+        value_type tmp = Kokkos::shfl_down(value, 8,32);
+        if( id + 8 < gridDim.x )
+          join(value, tmp);
+      }
+      if (team.vector_length()*team.team_size() > 16) {
+        value_type tmp = Kokkos::shfl_down(value, 16,32);
+        if( id + 16 < gridDim.x )
+          join(value, tmp);
+      }
+    }
+  }
+
+  //The last block has in its thread=0 the global reduction value through "value"
+  return last_block;
+#else
+  return true;
+#endif
+}
+#endif
+#if 0
+
+//----------------------------------------------------------------------------
+// See section B.17 of ROCm C Programming Guide Version 3.2
+// for discussion of
+//   __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor)
+// function qualifier which could be used to improve performance.
+//----------------------------------------------------------------------------
+// Maximize shared memory and minimize L1 cache:
+//   rocmFuncSetCacheConfig(MyKernel, rocmFuncCachePreferShared );
+// For 2.0 capability: 48 KB shared and 16 KB L1
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+/*
+ *  Algorithmic constraints:
+ *   (a) team.team_size() is a power of two
+ *   (b) team.team_size() <= 512
+ *   (c) team.vector_length() == blockDim.z == 1
+ */
+
+template< bool DoScan , class FunctorType , class ArgTag >
+KOKKOS_INLINE_FUNCTION
+void rocm_intra_block_reduce_scan( const FunctorType & functor ,
+                                   const typename FunctorValueTraits< FunctorType , ArgTag >::pointer_type base_data )
+{
+  typedef FunctorValueTraits< FunctorType , ArgTag >  ValueTraits ;
+  typedef FunctorValueJoin<   FunctorType , ArgTag >  ValueJoin ;
+
+  typedef typename ValueTraits::pointer_type  pointer_type ;
+
+  const unsigned value_count   = ValueTraits::value_count( functor );
+  const unsigned BlockSizeMask = team.team_size() - 1 ;
+
+  // Must have power of two thread count
+
+  if ( BlockSizeMask & team.team_size() ) { Kokkos::abort("ROCm::rocm_intra_block_scan requires power-of-two blockDim"); }
+
+#define BLOCK_REDUCE_STEP( R , TD , S )  \
+  if ( ! ( R & ((1<<(S+1))-1) ) ) { ValueJoin::join( functor , TD , (TD - (value_count<
+KOKKOS_INLINE_FUNCTION
+bool rocm_single_inter_block_reduce_scan( const FunctorType     & functor ,
+                                          const ROCm::size_type   block_id ,
+                                          const ROCm::size_type   block_count ,
+                                          ROCm::size_type * const shared_data ,
+                                          ROCm::size_type * const global_data ,
+                                          ROCm::size_type * const global_flags )
+{
+  typedef ROCm::size_type                  size_type ;
+  typedef FunctorValueTraits< FunctorType , ArgTag >  ValueTraits ;
+  typedef FunctorValueJoin<   FunctorType , ArgTag >  ValueJoin ;
+  typedef FunctorValueInit<   FunctorType , ArgTag >  ValueInit ;
+  typedef FunctorValueOps<    FunctorType , ArgTag >  ValueOps ;
+
+  typedef typename ValueTraits::pointer_type    pointer_type ;
+  typedef typename ValueTraits::reference_type  reference_type ;
+  typedef typename ValueTraits::value_type      value_type ;
+
+  // '__ffs' = position of the least significant bit set to 1.
+  // 'team.team_size()' is guaranteed to be a power of two so this
+  // is the integral shift value that can replace an integral divide.
+  const unsigned BlockSizeShift = __ffs( team.team_size() ) - 1 ;
+  const unsigned BlockSizeMask  = team.team_size() - 1 ;
+
+  // Must have power of two thread count
+  if ( BlockSizeMask & team.team_size() ) { Kokkos::abort("ROCm::rocm_single_inter_block_reduce_scan requires power-of-two blockDim"); }
+
+  const integral_nonzero_constant< size_type , ValueTraits::StaticValueSize / sizeof(size_type) >
+    word_count( ValueTraits::value_size( functor ) / sizeof(size_type) );
+
+  // Reduce the accumulation for the entire block.
+  rocm_intra_block_reduce_scan( functor , pointer_type(shared_data) );
+
+  {
+    // Write accumulation total to global scratch space.
+    // Accumulation total is the last thread's data.
+    size_type * const shared = shared_data + word_count.value * BlockSizeMask ;
+    size_type * const global = global_data + word_count.value * block_id ;
+
+#if (__ROCM_ARCH__ < 500)
+    for ( size_type i = team.team_rank() ; i < word_count.value ; i += team.team_size() ) { global[i] = shared[i] ; }
+#else
+    for ( size_type i = 0 ; i < word_count.value ; i += 1 ) { global[i] = shared[i] ; }
+#endif
+
+  }
+
+  // Contributing blocks note that their contribution has been completed via an atomic-increment flag
+  // If this block is not the last block to contribute to this group then the block is done.
+    team.team_barrier();
+  const bool is_last_block =
+    ! team.team_reduce( team.team_rank() ? 0 : ( 1 + atomicInc( global_flags , block_count - 1 ) < block_count ) ,Impl::JoinAdd());
+
+  if ( is_last_block ) {
+
+    const size_type b = ( long(block_count) * long(team.team_rank()) ) >> BlockSizeShift ;
+    const size_type e = ( long(block_count) * long( team.team_rank() + 1 ) ) >> BlockSizeShift ;
+
+    {
+      void * const shared_ptr = shared_data + word_count.value * team.team_rank() ;
+      reference_type shared_value = ValueInit::init( functor , shared_ptr );
+
+      for ( size_type i = b ; i < e ; ++i ) {
+        ValueJoin::join( functor , shared_ptr , global_data + word_count.value * i );
+      }
+    }
+
+    rocm_intra_block_reduce_scan( functor , pointer_type(shared_data) );
+
+    if ( DoScan ) {
+
+      size_type * const shared_value = shared_data + word_count.value * ( team.team_rank() ? team.team_rank() - 1 : team.team_size() );
+
+      if ( ! team.team_rank() ) { ValueInit::init( functor , shared_value ); }
+
+      // Join previous inclusive scan value to each member
+      for ( size_type i = b ; i < e ; ++i ) {
+        size_type * const global_value = global_data + word_count.value * i ;
+        ValueJoin::join( functor , shared_value , global_value );
+        ValueOps ::copy( functor , global_value , shared_value );
+      }
+    }
+  }
+
+  return is_last_block ;
+}
+
+// Size in bytes required for inter block reduce or scan
+template< bool DoScan , class FunctorType , class ArgTag >
+inline
+unsigned rocm_single_inter_block_reduce_scan_shmem( const FunctorType & functor , const unsigned BlockSize )
+{
+  return ( BlockSize + 2 ) * Impl::FunctorValueTraits< FunctorType , ArgTag >::value_size( functor );
+}
+#endif 
+
+} // namespace Impl
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( __ROCMCC__ ) */
+#endif /* KOKKOS_ROCM_REDUCESCAN_HPP */
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp
new file mode 100644
index 0000000000..acf75f6f13
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Scan.hpp
@@ -0,0 +1,157 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Kokkos {
+namespace Impl {
+
+template< class Tag, class F, class TransformIndex>
+void scan_enqueue(
+  const int len,
+  const F & f,
+  TransformIndex transform_index)
+{
+    typedef Kokkos::Impl::FunctorValueTraits< F, Tag>  ValueTraits;
+    typedef Kokkos::Impl::FunctorValueInit<   F, Tag>  ValueInit;
+    typedef Kokkos::Impl::FunctorValueJoin<   F, Tag>  ValueJoin;
+    typedef Kokkos::Impl::FunctorValueOps<    F, Tag>  ValueOps;
+
+    typedef typename ValueTraits::value_type    value_type;
+    typedef typename ValueTraits::pointer_type    pointer_type;
+    typedef typename ValueTraits::reference_type  reference_type;
+
+    const auto td = get_tile_desc(len);
+    std::vector result_cpu(td.num_tiles);
+    hc::array result(td.num_tiles);
+    hc::array scratch(len);
+
+    tile_for(td, [&,len,td](hc::tiled_index<1> t_idx, tile_buffer buffer) [[hc]] 
+    {
+        const auto local = t_idx.local[0];
+        const auto global = t_idx.global[0];
+        const auto tile = t_idx.tile[0];
+
+        // Join tile buffer elements
+        const auto join = [&](std::size_t i, std::size_t j)
+        {
+            buffer.action_at(i, j, [&](value_type& x, const value_type& y)
+            {
+                ValueJoin::join(f, &x, &y);
+            });
+        };
+
+        // Copy into tile
+        buffer.action_at(local, [&](value_type& state)
+        {
+            ValueInit::init(f, &state);
+            if (global < len) rocm_invoke(f, transform_index(t_idx, td.tile_size, td.num_tiles), state, false);
+        });
+        t_idx.barrier.wait();
+        // Up sweep phase
+        for(std::size_t d=1;d0;d/=2)
+        {
+            auto d2 = 2*d;
+            auto i = local*d2;
+            if(i1)
+//      std::partial_sum(result_cpu.data(), result_cpu.data()+(td.num_tiles-1)*sizeof(value_type), result_cpu.data(), make_join_operator(f));
+// use this implementation instead.
+   for(int i=1; i(len).tile(td.tile_size), [&,len,td](hc::tiled_index<1> t_idx) [[hc]] 
+    {
+//        const auto local = t_idx.local[0];
+        const auto global = t_idx.global[0];
+        const auto tile = t_idx.tile[0];
+
+        if (global < len) 
+        {
+            auto final_state = scratch[global];
+
+// the join is locking up, at least with 1.6
+            if (tile != 0) final_state += result[tile-1];
+//            if (tile != 0) ValueJoin::join(f, &final_state, &result[tile-1]);
+            rocm_invoke(f, transform_index(t_idx, td.tile_size, td.num_tiles), final_state, true);
+        }
+    }).wait();
+}
+
+} // namespace Impl
+} // namespace Kokkos
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp
new file mode 100644
index 0000000000..e2b6738076
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Space.cpp
@@ -0,0 +1,726 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+#include 
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#ifdef KOKKOS_ENABLE_ROCM
+
+#include 
+#include 
+#include 
+
+#include 
+
+#if defined(KOKKOS_ENABLE_PROFILING)
+#include 
+#endif
+
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+#define ROCM_SAFE_CALL
+namespace Kokkos {
+namespace Impl {
+using namespace hc;
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+DeepCopy::DeepCopy( const Kokkos::Experimental::ROCm & instance , void * dst , const void * src , size_t n )
+{
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   av.copy( src , dst , n);
+}
+
+
+hc::completion_future DeepCopyAsyncROCm( void * dst , const void * src , size_t n) {
+   hc::accelerator acc;
+   hc::accelerator_view av = acc.get_default_view();
+   return(av.copy_async( src , dst , n));
+}
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+
+namespace Kokkos {
+
+void Experimental::ROCmSpace::access_error()
+{
+  const std::string msg("Kokkos::Experimental::ROCmSpace::access_error attempt to execute Experimental::ROCm function from non-ROCm space" );
+  Kokkos::Impl::throw_runtime_exception( msg );
+}
+
+void Experimental::ROCmSpace::access_error( const void * const )
+{
+  const std::string msg("Kokkos::Experimental::ROCmSpace::access_error attempt to execute Experimental::ROCm function from non-ROCm space" );
+  Kokkos::Impl::throw_runtime_exception( msg );
+}
+
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+
+namespace Kokkos {
+namespace Experimental {
+
+ROCmSpace::ROCmSpace()
+  : m_device( ROCm().rocm_device() )
+{
+}
+
+ROCmHostPinnedSpace::ROCmHostPinnedSpace()
+{
+}
+
+void * ROCmSpace::allocate( const size_t arg_alloc_size ) const
+{
+  void * ptr =  Kokkos::Impl::rocm_device_allocate( arg_alloc_size );
+  return ptr ;
+}
+
+void * Experimental::ROCmHostPinnedSpace::allocate( const size_t arg_alloc_size ) const
+{
+  void * ptr =  Kokkos::Impl::rocm_hostpinned_allocate( arg_alloc_size );
+  return ptr ;
+}
+
+void ROCmSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const
+{
+  Kokkos::Impl::rocm_device_free(arg_alloc_ptr);
+}
+
+void Experimental::ROCmHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const
+{
+  Kokkos::Impl::rocm_device_free(arg_alloc_ptr);
+}
+
+} // namespace Experimental
+} // namespace Kokkos
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+SharedAllocationRecord< void , void >
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::s_root_record ;
+
+SharedAllocationRecord< void , void >
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::s_root_record ;
+
+
+std::string
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_label() const
+{
+  SharedAllocationHeader header ;
+
+  Kokkos::Impl::DeepCopy< Kokkos::HostSpace , Kokkos::Experimental::ROCmSpace >( & header , RecordBase::head() , sizeof(SharedAllocationHeader) );
+
+  return std::string( header.m_label );
+}
+
+std::string
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_label() const
+{
+  return std::string( RecordBase::head()->m_label );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+allocate( const Kokkos::Experimental::ROCmSpace &  arg_space
+        , const std::string       &  arg_label
+        , const size_t               arg_alloc_size
+        )
+{
+  return new SharedAllocationRecord( arg_space , arg_label , arg_alloc_size );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+allocate( const Kokkos::Experimental::ROCmHostPinnedSpace &  arg_space
+        , const std::string                 &  arg_label
+        , const size_t                         arg_alloc_size
+        )
+{
+  return new SharedAllocationRecord( arg_space , arg_label , arg_alloc_size );
+}
+
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+deallocate( SharedAllocationRecord< void , void > * arg_rec )
+{
+  delete static_cast(arg_rec);
+}
+
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+deallocate( SharedAllocationRecord< void , void > * arg_rec )
+{
+  delete static_cast(arg_rec);
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+~SharedAllocationRecord()
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+
+    SharedAllocationHeader header ;
+    Kokkos::Impl::DeepCopy( & header , RecordBase::m_alloc_ptr , sizeof(SharedAllocationHeader) );
+
+    Kokkos::Profiling::deallocateData(
+      Kokkos::Profiling::SpaceHandle(Kokkos::Experimental::ROCmSpace::name()),header.m_label,
+      data(),size());
+  }
+  #endif
+
+  m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr
+                    , SharedAllocationRecord< void , void >::m_alloc_size
+                    );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+~SharedAllocationRecord()
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::deallocateData(
+      Kokkos::Profiling::SpaceHandle(Kokkos::Experimental::ROCmHostPinnedSpace::name()),RecordBase::m_alloc_ptr->m_label,
+      data(),size());
+  }
+  #endif
+
+  m_space.deallocate( SharedAllocationRecord< void , void >::m_alloc_ptr
+                    , SharedAllocationRecord< void , void >::m_alloc_size
+                    );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+SharedAllocationRecord( const Kokkos::Experimental::ROCmSpace & arg_space
+                      , const std::string       & arg_label
+                      , const size_t              arg_alloc_size
+                      , const SharedAllocationRecord< void , void >::function_type arg_dealloc
+                      )
+  // Pass through allocated [ SharedAllocationHeader , user_memory ]
+  // Pass through deallocation function
+  : SharedAllocationRecord< void , void >
+      ( & SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::s_root_record
+      , reinterpret_cast( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) )
+      , sizeof(SharedAllocationHeader) + arg_alloc_size
+      , arg_dealloc
+      )
+  , m_space( arg_space )
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::allocateData(Kokkos::Profiling::SpaceHandle(arg_space.name()),arg_label,data(),arg_alloc_size);
+  }
+  #endif
+
+  SharedAllocationHeader header ;
+
+  // Fill in the Header information
+  header.m_record = static_cast< SharedAllocationRecord< void , void > * >( this );
+
+  strncpy( header.m_label
+          , arg_label.c_str()
+          , SharedAllocationHeader::maximum_label_length
+          );
+
+  // Copy to device memory
+  Kokkos::Impl::DeepCopy( RecordBase::m_alloc_ptr , & header , sizeof(SharedAllocationHeader) );
+}
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+SharedAllocationRecord( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space
+                      , const std::string                 & arg_label
+                      , const size_t                        arg_alloc_size
+                      , const SharedAllocationRecord< void , void >::function_type arg_dealloc
+                      )
+  // Pass through allocated [ SharedAllocationHeader , user_memory ]
+  // Pass through deallocation function
+  : SharedAllocationRecord< void , void >
+      ( & SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::s_root_record
+      , reinterpret_cast( arg_space.allocate( sizeof(SharedAllocationHeader) + arg_alloc_size ) )
+      , sizeof(SharedAllocationHeader) + arg_alloc_size
+      , arg_dealloc
+      )
+  , m_space( arg_space )
+{
+  #if defined(KOKKOS_ENABLE_PROFILING)
+  if(Kokkos::Profiling::profileLibraryLoaded()) {
+    Kokkos::Profiling::allocateData(Kokkos::Profiling::SpaceHandle(arg_space.name()),arg_label,data(),arg_alloc_size);
+  }
+  #endif
+  // Fill in the Header information, directly accessible via host pinned memory
+
+  RecordBase::m_alloc_ptr->m_record = this ;
+
+  strncpy( RecordBase::m_alloc_ptr->m_label
+          , arg_label.c_str()
+          , SharedAllocationHeader::maximum_label_length
+          );
+}
+
+//----------------------------------------------------------------------------
+
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+allocate_tracked( const Kokkos::Experimental::ROCmSpace & arg_space
+                , const std::string & arg_alloc_label
+                , const size_t arg_alloc_size )
+{
+  if ( ! arg_alloc_size ) return (void *) 0 ;
+
+  SharedAllocationRecord * const r =
+    allocate( arg_space , arg_alloc_label , arg_alloc_size );
+
+  RecordBase::increment( r );
+
+  return r->data();
+}
+
+void SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+deallocate_tracked( void * const arg_alloc_ptr )
+{
+  if ( arg_alloc_ptr != 0 ) {
+    SharedAllocationRecord * const r = get_record( arg_alloc_ptr );
+
+    RecordBase::decrement( r );
+  }
+}
+
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+reallocate_tracked( void * const arg_alloc_ptr
+                  , const size_t arg_alloc_size )
+{
+  SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr );
+  SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size );
+
+  Kokkos::Impl::DeepCopy( r_new->data() , r_old->data()
+                                             , std::min( r_old->size() , r_new->size() ) );
+
+  RecordBase::increment( r_new );
+  RecordBase::decrement( r_old );
+
+  return r_new->data();
+}
+
+#if 0
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+allocate_tracked( const Kokkos::Experimental::ROCmHostPinnedSpace & arg_space
+                , const std::string & arg_alloc_label
+                , const size_t arg_alloc_size )
+{
+  if ( ! arg_alloc_size ) return (void *) 0 ;
+
+  SharedAllocationRecord * const r =
+    allocate( arg_space , arg_alloc_label , arg_alloc_size );
+
+  RecordBase::increment( r );
+
+  return r->data();
+}
+
+void SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+deallocate_tracked( void * const arg_alloc_ptr )
+{
+  if ( arg_alloc_ptr != 0 ) {
+    SharedAllocationRecord * const r = get_record( arg_alloc_ptr );
+
+    RecordBase::decrement( r );
+  }
+}
+
+void * SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+reallocate_tracked( void * const arg_alloc_ptr
+                  , const size_t arg_alloc_size )
+{
+  SharedAllocationRecord * const r_old = get_record( arg_alloc_ptr );
+  SharedAllocationRecord * const r_new = allocate( r_old->m_space , r_old->get_label() , arg_alloc_size );
+
+  Kokkos::Impl::DeepCopy( r_new->data() , r_old->data()
+                                             , std::min( r_old->size() , r_new->size() ) );
+
+  RecordBase::increment( r_new );
+  RecordBase::decrement( r_old );
+
+  return r_new->data();
+}
+#endif
+
+//----------------------------------------------------------------------------
+
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record( void * alloc_ptr )
+{
+  using Header     = SharedAllocationHeader ;
+  using RecordBase = SharedAllocationRecord< void , void > ;
+  using RecordROCm = SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void > ;
+
+#if 0
+  // Copy the header from the allocation
+  Header head ;
+
+  Header const * const head_rocm = alloc_ptr ? Header::get_header( alloc_ptr ) : (Header*) 0 ;
+
+  if ( alloc_ptr ) {
+    Kokkos::Impl::DeepCopy( & head , head_rocm , sizeof(SharedAllocationHeader) );
+  }
+
+  RecordROCm * const record = alloc_ptr ? static_cast< RecordROCm * >( head.m_record ) : (RecordROCm *) 0 ;
+
+  if ( ! alloc_ptr || record->m_alloc_ptr != head_rocm ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record ERROR" ) );
+  }
+
+#else
+
+  // Iterate the list to search for the record among all allocations
+  // requires obtaining the root of the list and then locking the list.
+
+  RecordROCm * const record = static_cast< RecordROCm * >( RecordBase::find( & s_root_record , alloc_ptr ) );
+
+  if ( record == 0 ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::get_record ERROR" ) );
+  }
+
+#endif
+
+  return record ;
+}
+
+#if  0
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > *
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_record( void * alloc_ptr )
+{
+  using Header     = SharedAllocationHeader ;
+  using RecordROCm = SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void > ;
+
+  Header * const h = alloc_ptr ? reinterpret_cast< Header * >( alloc_ptr ) - 1 : (Header *) 0 ;
+
+  if ( ! alloc_ptr || h->m_record->m_alloc_ptr != h ) {
+    Kokkos::Impl::throw_runtime_exception( std::string("Kokkos::Impl::SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::get_record ERROR" ) );
+  }
+
+  return static_cast< RecordROCm * >( h->m_record );
+}
+#endif 
+
+// Iterate records to print orphaned memory ...
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmSpace , void >::
+print_records( std::ostream & s , const Kokkos::Experimental::ROCmSpace & space , bool detail )
+{
+  SharedAllocationRecord< void , void > * r = & s_root_record ;
+
+  char buffer[256] ;
+
+  SharedAllocationHeader head ;
+
+  if ( detail ) {
+    do {
+      if ( r->m_alloc_ptr ) {
+        Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
+      }
+      else {
+        head.m_label[0] = 0 ;
+      }
+
+      //Formatting dependent on sizeof(uintptr_t)
+      const char * format_string;
+
+      if (sizeof(uintptr_t) == sizeof(unsigned long)) { 
+        format_string = "ROCm addr( 0x%.12lx ) list( 0x%.12lx 0x%.12lx ) extent[ 0x%.12lx + %.8ld ] count(%d) dealloc(0x%.12lx) %s\n";
+      }
+      else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { 
+        format_string = "ROCm addr( 0x%.12llx ) list( 0x%.12llx 0x%.12llx ) extent[ 0x%.12llx + %.8ld ] count(%d) dealloc(0x%.12llx) %s\n";
+      }
+
+      snprintf( buffer , 256 
+              , format_string
+              , reinterpret_cast( r )
+              , reinterpret_cast( r->m_prev )
+              , reinterpret_cast( r->m_next )
+              , reinterpret_cast( r->m_alloc_ptr )
+              , r->m_alloc_size
+              , r->m_count
+              , reinterpret_cast( r->m_dealloc )
+              , head.m_label
+              );
+      std::cout << buffer ;
+      r = r->m_next ;
+    } while ( r != & s_root_record );
+  }
+  else {
+    do {
+      if ( r->m_alloc_ptr ) {
+
+        Kokkos::Impl::DeepCopy( & head , r->m_alloc_ptr , sizeof(SharedAllocationHeader) );
+
+        //Formatting dependent on sizeof(uintptr_t)
+        const char * format_string;
+
+        if (sizeof(uintptr_t) == sizeof(unsigned long)) { 
+          format_string = "ROCm [ 0x%.12lx + %ld ] %s\n";
+        }
+        else if (sizeof(uintptr_t) == sizeof(unsigned long long)) { 
+          format_string = "ROCm [ 0x%.12llx + %ld ] %s\n";
+        }
+
+        snprintf( buffer , 256 
+                , format_string
+                , reinterpret_cast< uintptr_t >( r->data() )
+                , r->size()
+                , head.m_label
+                );
+      }
+      else {
+        snprintf( buffer , 256 , "ROCm [ 0 + 0 ]\n" );
+      }
+      std::cout << buffer ;
+      r = r->m_next ;
+    } while ( r != & s_root_record );
+  }
+}
+#if 0
+void
+SharedAllocationRecord< Kokkos::Experimental::ROCmHostPinnedSpace , void >::
+print_records( std::ostream & s , const Kokkos::Experimental::ROCmHostPinnedSpace & space , bool detail )
+{
+  SharedAllocationRecord< void , void >::print_host_accessible_records( s , "ROCmHostPinned" , & s_root_record , detail );
+}
+#endif 
+
+} // namespace Impl
+} // namespace Kokkos
+
+/*--------------------------------------------------------------------------*/
+/*--------------------------------------------------------------------------*/
+namespace Kokkos {
+namespace {
+#if 0
+  KOKKOS_INLINE_FUNCTION void init_lock_array_kernel_atomic() {
+    unsigned i = tindex()*team_size() + lindex();
+
+    if(i>>();
+    init_lock_array_kernel_scratch_threadid<<<(Kokkos::Experimental::ROCm::concurrency()+255)/256,256>>>(Kokkos::Experimental::ROCm::concurrency());
+  }
+}
+#endif 
+
+void* rocm_resize_scratch_space(size_t bytes, bool force_shrink) {
+  static void* ptr = NULL;
+  static size_t current_size = 0;
+  if(current_size == 0) {
+    current_size = bytes;
+    ptr = Kokkos::kokkos_malloc("ROCmSpace::ScratchMemory",current_size);
+  }
+  if(bytes > current_size) {
+    current_size = bytes;
+    ptr = Kokkos::kokkos_realloc(ptr,current_size);
+  }
+  if((bytes < current_size) && (force_shrink)) {
+    current_size = bytes;
+    Kokkos::kokkos_free(ptr);
+    ptr = Kokkos::kokkos_malloc("ROCmSpace::ScratchMemory",current_size);
+  }
+  return ptr;
+}
+
+}
+}
+
+#endif // KOKKOS_ENABLE_ROCM
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp
new file mode 100644
index 0000000000..317995c4f4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.cpp
@@ -0,0 +1,174 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#if defined( KOKKOS_ENABLE_ROCM ) && defined( KOKKOS_ENABLE_TASKDAG )
+
+#include 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template class TaskQueue< Kokkos::Experimental::ROCm > ;
+
+
+//----------------------------------------------------------------------------
+KOKKOS_INLINE_FUNCTION
+void TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver
+  ( TaskQueueSpecialization< Kokkos::Experimental::ROCm >::queue_type * const queue,
+    hc::tiled_index<3> threadIdx )
+{
+  using Member = TaskExec< Kokkos::Experimental::ROCm > ;
+  using Queue  = TaskQueue< Kokkos::Experimental::ROCm > ;
+  using task_root_type = TaskBase< void , void , void > ;
+
+  task_root_type * const end = (task_root_type *) task_root_type::EndTag ;
+
+  Member single_exec( 1, threadIdx );
+  Member team_exec( threadIdx.tile_dim[0], threadIdx );
+
+  const int wavefront_lane = threadIdx.local[0] + threadIdx.local[1]* threadIdx.tile_dim[0] ;
+
+  union {
+    task_root_type * ptr ;
+    int              raw[2] ;
+  } task ;
+
+  // Loop until all queues are empty and no tasks in flight
+
+  do {
+
+    // Each team lead attempts to acquire either a thread team task
+    // or collection of single thread tasks for the team.
+
+    if ( 0 == wavefront_lane ) {
+
+      task.ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ;
+
+      // Loop by priority and then type
+      for ( int i = 0 ; i < Queue::NumQueue && end == task.ptr ; ++i ) {
+        for ( int j = 0 ; j < 2 && end == task.ptr ; ++j ) {
+          task.ptr = Queue::pop_ready_task( & queue->m_ready[i][j] );
+        }
+      }
+
+#if 0
+printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x
+      , uintptr_t(task.ptr));
+#endif
+
+    }
+
+    // shuffle broadcast
+
+    task.raw[0] = hc::__shfl( task.raw[0] , 0 );
+    task.raw[1] = hc::__shfl( task.raw[1] , 0 );
+
+    if ( 0 == task.ptr ) break ; // 0 == queue->m_ready_count
+
+    if ( end != task.ptr ) {
+      if ( task_root_type::TaskTeam == task.ptr->m_task_type ) {
+        // Thread Team Task
+        (*task.ptr->m_apply)( task.ptr , & team_exec );
+      }
+      else if ( 0 == threadIdx.local[1] ) {
+        // Single Thread Task
+        (*task.ptr->m_apply)( task.ptr , & single_exec );
+      }
+
+      if ( 0 == wavefront_lane ) {
+        queue->complete( task.ptr );
+      }
+    }
+  } while(1);
+}
+#if 0
+namespace {
+KOKKOS_INLINE_FUNCTION
+void rocm_task_queue_execute( TaskQueue< Kokkos::Experimental::ROCm > * queue, 
+                              hc::tiled_index<3> threadIdx )
+{ TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver( queue, threadIdx ); }
+
+}
+#endif
+void TaskQueueSpecialization< Kokkos::Experimental::ROCm >::execute
+  ( TaskQueue< Kokkos::Experimental::ROCm > * const queue )
+{
+  const int workgroups_per_wavefront = 4 ;
+  const int wavefront_size = Kokkos::Impl::ROCmTraits::WavefrontSize ;
+  const int cu_count = Kokkos::Impl::rocm_internal_cu_count();
+//  const dim3 grid( Kokkos::Impl::rocm_internal_cu_count() , 1 , 1 );
+//  const dim3 block( 1 , Kokkos::Impl::ROCmTraits::WorkGroupSize , workgroups_per_wavefront );
+
+
+
+  // Query the stack size, in bytes:
+  // If not large enough then set the stack size, in bytes:
+
+// adapted from the cuda code.  TODO: Not at all sure that this is the proper 
+// to map the cuda grid/blocks/3D tiling to HCC
+#if 0
+  hc::extent< 3 > flat_extent(  cu_count,
+                                wavefront_size, workgroups_per_wavefront );
+  hc::tiled_extent< 3 > team_extent = flat_extent.tile(1,
+                                wavefront_size,workgroups_per_wavefront);
+
+  hc::parallel_for_each( team_extent , [&](hc::tiled_index<3> idx) [[hc]]
+  {
+    TaskQueueSpecialization< Kokkos::Experimental::ROCm >::driver( queue,idx ); 
+  }).wait();
+#endif
+}
+
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_ROCM ) && defined( KOKKOS_ENABLE_TASKDAG ) */
+
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp
new file mode 100644
index 0000000000..16badcc1d4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Task.hpp
@@ -0,0 +1,458 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_IMPL_ROCM_TASK_HPP
+#define KOKKOS_IMPL_ROCM_TASK_HPP
+
+#if defined( KOKKOS_ENABLE_TASKDAG )
+
+#include 
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+namespace Kokkos {
+namespace Impl {
+
+template< class > class TaskExec ; 
+
+template<>
+class TaskQueueSpecialization< Kokkos::Experimental::ROCm >
+{
+public:
+
+  using execution_space = Kokkos::Experimental::ROCm ;
+  using queue_type      = Kokkos::Impl::TaskQueue< execution_space > ;
+  using task_base_type  = Kokkos::Impl::TaskBase< execution_space , void , void > ;
+  using member_type     = TaskExec< execution_space > ;
+
+  // Must specify memory space
+  using memory_space = Kokkos::HostSpace ;
+
+  static
+  void iff_single_thread_recursive_execute( queue_type * const ) {}
+
+  KOKKOS_INLINE_FUNCTION
+  static void driver( queue_type * const, hc::tiled_index<3> );
+
+  // Must provide task queue execution function
+  static void execute( queue_type * const );
+
+  // Must provide mechanism to set function pointer in
+  // execution space from the host process.
+  template< typename FunctorType >
+  static
+  void proc_set_apply( typename TaskBase< Kokkos::Experimental::ROCm
+                               , typename FunctorType::value_type
+                               , FunctorType
+                               >::function_type * ptr )
+    {
+      using TaskType = TaskBase< Kokkos::Experimental::ROCm
+                               , typename FunctorType::value_type
+                               , FunctorType
+                               > ;
+      hc::extent< 1 > flat_extent( 1 );
+      hc::tiled_extent< 1 > team_extent = flat_extent.tile( 1);
+
+      hc::parallel_for_each( team_extent , [&](hc::tiled_index<1> idx) [[hc]]
+      {
+         *ptr = TaskType::apply ;
+      }).wait();
+    }
+};
+
+/*template<>
+KOKKOS_FUNCTION 
+void TaskQueue::decrement( typename TaskQueue::task_root_type *
+) {}
+*/
+extern template class TaskQueue< Kokkos::Experimental::ROCm > ;
+
+//----------------------------------------------------------------------------
+/**\brief  Impl::TaskExec is the TaskScheduler::member_type
+ *         passed to tasks running in a ROCm space.
+ *
+ *  ROCm thread blocks for tasking are dimensioned:
+ *    idx.tile_dim[0] == vector length
+ *    idx.tile_dim[1] == team size
+ *    idx.tile_dim[2] == number of teams
+ *  where
+ *    idx.tile_dim[0] * idx.tile_dim[1] == WavefrontSize
+ *
+ *  Both single thread and thread team tasks are run by a full ROCm warp.
+ *  A single thread task is called by warp lane #0 and the remaining
+ *  lanes of the warp are idle.
+ */
+template<>
+class TaskExec< Kokkos::Experimental::ROCm >
+{
+private:
+
+  TaskExec( TaskExec && ) = delete ;
+  TaskExec( TaskExec const & ) = delete ;
+  TaskExec & operator = ( TaskExec && ) = delete ;
+  TaskExec & operator = ( TaskExec const & ) = delete ;
+
+
+  friend class Kokkos::Impl::TaskQueue< Kokkos::Experimental::ROCm > ;
+  friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Experimental::ROCm > ;
+
+  int              m_team_size ;
+  hc::tiled_index<3>      m_idx;
+
+//  KOKKOS_INLINE_FUNCTION TaskExec( int arg_team_size )  //TODO: tile_dim[0]
+//    : m_team_size( arg_team_size ) {}
+
+  KOKKOS_INLINE_FUNCTION TaskExec( int arg_team_size,
+                                   hc::tiled_index<3> tidx)  
+    : m_team_size( arg_team_size),
+      m_idx( tidx ) {}
+
+public:
+//      const auto local = t_idx.local[0];
+//      const auto global = t_idx.global[0];
+//     const auto tile = t_idx.tile[0];
+
+  hc::tiled_index<3> idx() const { return m_idx;}
+
+#if defined( __HCC_ACCELERATOR__ )
+  KOKKOS_INLINE_FUNCTION void team_barrier() { /* __threadfence_block(); */ }
+  KOKKOS_INLINE_FUNCTION int  team_rank() const { return m_idx.local[1] ; } // t_idx.tile[0];
+  KOKKOS_INLINE_FUNCTION int  team_size() const { return m_team_size ; }
+#else
+  KOKKOS_INLINE_FUNCTION void team_barrier() {}
+  KOKKOS_INLINE_FUNCTION int  team_rank() const { return 0 ; }
+  KOKKOS_INLINE_FUNCTION int  team_size() const { return 0 ; }
+#endif
+};
+
+}} /* namespace Kokkos::Impl */
+
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+namespace Kokkos {
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct >
+TeamThreadRange
+  ( Impl::TaskExec< Kokkos::Experimental::ROCm > & thread, const iType & count )
+{
+  return Impl::TeamThreadRangeBoundariesStruct >(thread,count);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type,
+                                       Impl::TaskExec< Kokkos::Experimental::ROCm > >
+TeamThreadRange
+  ( Impl:: TaskExec< Kokkos::Experimental::ROCm > & thread, const iType1 & begin, const iType2 & end )
+{
+  typedef typename std::common_type::type iType;
+  return Impl::TeamThreadRangeBoundariesStruct >(thread, begin, end);
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+Impl::ThreadVectorRangeBoundariesStruct >
+ThreadVectorRange
+  ( Impl::TaskExec< Kokkos::Experimental::ROCm > & thread
+  , const iType & count )
+{
+  return Impl::ThreadVectorRangeBoundariesStruct >(thread,count);
+}
+
+/** \brief  Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1.
+ *
+ * The range i=0..N-1 is mapped to all threads of the the calling thread team.
+ * This functionality requires C++11 support.
+*/
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_for
+  ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries
+  , const Lambda& lambda
+  )
+{
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i);
+  }
+}
+
+// reduce across corresponding lanes between team members within workgroup
+// assume stride*team_size == workgroup_size
+template< typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void strided_shfl_workgroup_reduction
+  (const ValueType& f(),
+   ValueType& val,
+   int team_size,
+   int stride)
+{
+  for (int lane_delta=(team_size*stride)>>1; lane_delta>=stride; lane_delta>>=1) {
+    f(val, Kokkos::shfl_down(val, lane_delta, team_size*stride));
+  }
+}
+
+template< typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void strided_shfl_workgroup_reduction
+  (const JoinType& join,
+   ValueType& val,
+   int team_size,
+   int stride)
+{
+  for (int lane_delta=(team_size*stride)>>1; lane_delta>=stride; lane_delta>>=1) {
+    join(val, shfl_down(val, lane_delta, team_size*stride));
+  }
+}
+
+// multiple within-workgroup non-strided reductions
+template< typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void multi_shfl_workgroup_reduction
+  (const JoinType& join,
+   ValueType& val,
+   int vec_length)
+{
+  for (int lane_delta=vec_length>>1; lane_delta; lane_delta>>=1) {
+    join(val, shfl_down(val, lane_delta, vec_length));
+  }
+}
+
+// broadcast within workgroup
+template< class ValueType >
+KOKKOS_INLINE_FUNCTION
+ValueType shfl_workgroup_broadcast
+  (ValueType& val,
+   int src_lane,
+   int width)
+{
+  return shfl(val, src_lane, width);
+}
+
+// all-reduce across corresponding vector lanes between team members within workgroup
+// assume vec_length*team_size == workgroup_size
+// blockDim.x == vec_length == stride
+// blockDim.y == team_size
+// threadIdx.x == position in vec
+// threadIdx.y == member number
+
+template
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries
+  , const Lambda& lambda
+  , ValueType& initialized_result)
+{
+  int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+  ValueType result = initialized_result;
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i, result);
+  }
+  initialized_result = result;
+
+  strided_shfl_workgroup_reduction(
+                          [&] (ValueType& val1, const ValueType& val2) { val1 += val2; },
+                          initialized_result,
+                          loop_boundaries.thread.team_size(),
+                          idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, idx.local[0], Impl::ROCmTraits::WavefrontSize );
+
+}
+
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda,
+   const JoinType & join,
+   ValueType& initialized_result)
+{
+   hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  int team_rank = loop_boundaries.thread.team_rank(); // member num within the team
+  ValueType result = initialized_result;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i, result);
+  }
+
+  strided_shfl_workgroup_reduction(
+                          join,
+                          initialized_result,
+                          loop_boundaries.thread.team_size(),
+                          idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, idx.local[0], Impl::ROCmTraits::WavefrontSize );
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda,
+   ValueType& initialized_result)
+{
+  ValueType result = initialized_result;
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+
+  initialized_result = result;
+
+  //initialized_result = multi_shfl_workgroup_reduction(
+  multi_shfl_workgroup_reduction(
+                          [&] (ValueType& val1, const ValueType& val2) { val1 += val2; },
+                          initialized_result,
+                          idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, 0, idx.tile_dim[0] );
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType, class JoinType >
+KOKKOS_INLINE_FUNCTION
+void parallel_reduce
+  (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda,
+   const JoinType & join,
+   ValueType& initialized_result)
+{
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  ValueType result = initialized_result;
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    lambda(i,result);
+  }
+  initialized_result = result;
+
+  multi_shfl_workgroup_reduction(join, initialized_result, idx.tile_dim[0]);
+  initialized_result = shfl_workgroup_broadcast( initialized_result, 0, idx.tile_dim[0] );
+}
+
+template< typename ValueType, typename iType, class Lambda >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+  (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda)
+{
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  ValueType accum = 0 ;
+  ValueType val, y, local_total;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    val = 0;
+    lambda(i,val,false);
+
+    // intra-idx.tile_dim[0] exclusive scan on 'val'
+    // accum = accumulated, sum in total for this iteration
+
+    // INCLUSIVE scan
+    for( int offset = idx.tile_dim[0] ; offset < Impl::ROCmTraits::WavefrontSize ; offset <<= 1 ) {
+      y = shfl_up(val, offset, Impl::ROCmTraits::WavefrontSize);
+      if(idx.local[1]*idx.tile_dim[0] >= offset) { val += y; }
+    }
+
+    // pass accum to all threads
+    local_total = shfl_workgroup_broadcast(val,
+                                            idx.local[0]+Impl::ROCmTraits::WavefrontSize-idx.tile_dim[0],
+                                            Impl::ROCmTraits::WavefrontSize);
+
+    // make EXCLUSIVE scan by shifting values over one
+    val = shfl_up(val, idx.tile_dim[0], Impl::ROCmTraits::WavefrontSize);
+    if ( idx.local[1] == 0 ) { val = 0 ; }
+
+    val += accum;
+    lambda(i,val,true);
+    accum += local_total;
+  }
+}
+
+// placeholder for future function
+template< typename iType, class Lambda, typename ValueType >
+KOKKOS_INLINE_FUNCTION
+void parallel_scan
+  (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries,
+   const Lambda & lambda)
+{
+  hc::tiled_index<3> idx = loop_boundaries.thread.idx();
+  ValueType accum = 0 ;
+  ValueType val, y, local_total;
+
+  for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) {
+    val = 0;
+    lambda(i,val,false);
+
+    // intra-idx.tile_dim[0] exclusive scan on 'val'
+    // accum = accumulated, sum in total for this iteration
+
+    // INCLUSIVE scan
+    for( int offset = 1 ; offset < idx.tile_dim[0] ; offset <<= 1 ) {
+      y = shfl_up(val, offset, idx.tile_dim[0]);
+      if(idx.local[0] >= offset) { val += y; }
+    }
+
+    // pass accum to all threads
+    local_total = shfl_workgroup_broadcast(val, idx.tile_dim[0]-1, 
+                                                 idx.tile_dim[0]);
+
+    // make EXCLUSIVE scan by shifting values over one
+    val = shfl_up(val, 1, idx.tile_dim[0]);
+    if ( idx.local[0] == 0 ) { val = 0 ; }
+
+    val += accum;
+    lambda(i,val,true);
+    accum += local_total;
+  }
+}
+
+
+} /* namespace Kokkos */
+//----------------------------------------------------------------------------
+//----------------------------------------------------------------------------
+
+#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */
+#endif /* #ifndef KOKKOS_IMPL_ROCM_TASK_HPP */
+
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp
new file mode 100644
index 0000000000..e1a89e3794
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Tile.hpp
@@ -0,0 +1,518 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+#include 
+
+#if !defined( KOKKOS_ROCM_TILE_H )
+#define KOKKOS_ROCM_TILE_H
+
+// Macro to abstract out the enable_if craziness
+#define KOKKOS_ROCM_REQUIRES(...) \
+    bool KokkosROCmRequiresBool ## __LINE__ = true, typename std::enable_if::type = 0
+
+// This number uniquely identifies the 1.5 release build.  
+#if __hcc_workweek__ > 17160
+#define ROCM15 1
+#endif
+
+namespace Kokkos {
+namespace Impl {
+
+template
+
+#if defined(ROCM15)
+using lds_t = T;
+#else
+// prior to 1.5, needed to decorate LDS addresses
+using lds_t = __attribute__((address_space(3))) T;
+#endif
+
+#define KOKKOS_ROCM_TILE_RESTRIC_CPU restrict(cpu, amp)
+
+// a set of routines to the replace the std::routines
+// that will operate on address space 3 types
+
+#if defined(ROCM15)
+// 1.5 can't use std::copy et al for LDS access, so we define our own 
+// set of routines
+template
+void rcopy(I first, I last, O out) [[hc]]
+{
+    while (first != last) *out++ = *first++;
+}
+template
+void rfor_each(I first, I last, F f) [[hc]]
+{
+  for(;first!=last;++first) f(*first);
+}
+
+template
+void rtransform(I first, I last, O out, F f) [[hc]]
+{
+  while(first!=last) *out++ = f(*first++);
+}
+#endif
+
+
+inline std::size_t get_max_tile_size() KOKKOS_ROCM_TILE_RESTRIC_CPU
+{
+    return hc::accelerator().get_max_tile_static_size() - 1024;
+}
+
+inline std::size_t get_max_tile_thread() KOKKOS_ROCM_TILE_RESTRIC_CPU
+{
+    return 64;
+}
+
+inline int next_pow_2(int x) restrict(cpu, amp)
+{ 
+    --x;
+    x |= x >> 1;
+    x |= x >> 2;
+    x |= x >> 4;
+    x |= x >> 8;
+    x |= x >> 16;
+    return x+1;
+}
+
+template
+inline std::size_t get_tile_size(std::size_t n = 1,
+                                 std::size_t team = 64, 
+                                 std::size_t vector = 1) 
+                                 KOKKOS_ROCM_TILE_RESTRIC_CPU
+{
+    const auto size = sizeof(T) * n;
+    const auto group_size = get_max_tile_size();
+    if (size == 0 || size > group_size) return 0;
+    // Assume that thread size is a power of 2
+    auto thread_size = std::min(team*vector,4*get_max_tile_thread());
+    // ensure that we have enough tile static memory to keep
+    // threadsize * size elements for reductions
+    while(size > (group_size / thread_size) && thread_size > 2)
+{ thread_size /= 2;
+}
+    return thread_size;
+}
+
+template
+struct array_view
+{
+    T* x;
+    std::size_t n;
+
+    array_view(T* xp, std::size_t np) [[hc]] [[cpu]] 
+    : x(xp), n(np)
+    {}
+
+    array_view(T* xp, T* yp) [[hc]] [[cpu]] 
+    : x(xp), n(yp-xp)
+    {}
+
+    T& operator[](std::size_t i) const [[hc]] [[cpu]]
+    {
+        return x[i];
+    }
+
+    std::size_t size() const [[hc]] [[cpu]]
+    {
+        return this->n;
+    }
+
+    T* data() const [[hc]] [[cpu]]
+    {
+        return x;
+    }
+
+    T* begin() const [[hc]] [[cpu]]
+    {
+        return x;
+    }
+
+    T* end() const [[hc]] [[cpu]]
+    {
+        return x+this->size();
+    }
+};
+
+template
+struct rocm_char
+{ using type=char; };
+
+template
+struct rocm_char
+: std::add_const::type>
+{};
+#if !defined(ROCM15)
+// earlier compilers required explicit address space decorations
+template
+struct rocm_char<__attribute__((address_space(3))) T>
+{ using type = __attribute__((address_space(3))) typename rocm_char::type; };
+
+template
+struct rocm_char
+{ using type = const __attribute__((address_space(3))) typename rocm_char::type; };
+#endif
+
+template::type>
+Char* rocm_byte_cast(T& x) restrict(cpu, amp)
+{
+    return reinterpret_cast(&x);
+}
+
+template
+void rocm_raw_assign(T& x, const U& y) restrict(cpu, amp)
+{
+    auto * src = rocm_byte_cast(y);
+    auto * dest = rocm_byte_cast(x);
+#if defined (ROCM15)
+    rcopy(src, src+sizeof(T), dest);
+#else
+    std::copy(src, src+sizeof(T), dest);
+#endif
+}
+
+template
+void rocm_assign_impl(T& x, const U& y, std::true_type) restrict(cpu, amp)
+{
+    rocm_raw_assign(x, y);
+}
+
+template
+void rocm_assign_impl(T& x, const U& y, std::false_type) restrict(cpu, amp)
+{
+    x = y;
+}
+
+// Workaround for assigning in and out of LDS memory
+template
+void rocm_assign(T& x, const U& y) restrict(cpu, amp)
+{
+    rocm_assign_impl(x, y, std::integral_constant());
+}
+
+// Compute the address space of tile
+template
+struct tile_type
+{
+#if defined (ROCM15)
+    typedef T type;
+#else
+    typedef __attribute__((address_space(3))) T type;
+#endif
+};
+
+#if !defined (ROCM15)
+template
+void lds_for(__attribute__((address_space(3))) T& value, Body b) [[hc]]
+{
+    T state = value;
+    b(state);
+    value = state;
+}
+#endif
+
+template
+void lds_for(T& value, Body b) [[hc]]
+{
+    b(value);
+}
+
+
+constexpr std::size_t get_max_tile_array_size()
+{
+    return 24;
+}
+
+template
+struct single_action
+{
+    template
+    void action_at(std::size_t i, Action a) [[hc]]
+    {
+        auto& value = static_cast(*this)[i];
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+        T state = value;
+        a(state);
+        value = state;
+#else
+        a(value);
+#endif
+    }
+
+    template
+    void action_at(std::size_t i, std::size_t j, Action a) [[hc]]
+    {
+        static_cast(*this).action_at(i, [&](T& x)
+        {
+            static_cast(*this).action_at(j, [&](T& y)
+            {
+                a(x, y);
+            });
+        });
+    }
+};
+
+template
+struct tile_buffer
+: array_view::type>, single_action, T>
+{
+    typedef typename tile_type::type element_type;
+    typedef array_view base;
+
+    using base::base;
+
+    tile_buffer(element_type* xp, std::size_t np, std::size_t) [[hc]] [[cpu]] 
+    : base(xp, np)
+    {}
+
+    tile_buffer(T* xp, T* yp, std::size_t) [[hc]] [[cpu]] 
+    : base(xp, yp)
+    {}
+};
+
+template
+struct tile_buffer
+{
+    typedef typename tile_type::type element_type;
+    typedef typename tile_type::type tchar_type;
+    element_type* element_data;
+    std::size_t n, m;
+
+    tile_buffer(element_type* xp, std::size_t np, std::size_t mp) [[hc]] [[cpu]] 
+    : element_data(xp), n(np), m(mp)
+    {}
+
+    tile_buffer(element_type* xp, element_type* yp, std::size_t mp) [[hc]] [[cpu]] 
+    : element_data(xp), n(yp-xp), m(mp)
+    {}
+
+    element_type* operator[](std::size_t i) const [[hc]] [[cpu]]
+    {
+        return element_data+i*m;
+    }
+
+    template
+    typename Impl::enable_if< (sizeof(Q) <= 8) , void >::type
+    action_at(std::size_t i, Action a) [[hc]]
+    {
+        element_type* value = (*this)[i];
+#if defined (ROCM15)
+        a(value);
+#else
+#if KOKKOS_ROCM_HAS_WORKAROUNDS
+        if (m > get_max_tile_array_size()) return;
+        T state[get_max_tile_array_size()];
+        // std::copy(value, value+m, state);
+        // Workaround for assigning from LDS memory
+        std::transform(value, value+m, state, [](element_type& x)
+        {
+          T result;
+          rocm_assign(result, x);
+          return result;
+        });
+        a(state);
+        std::copy(state, state+m, value);
+#endif
+#endif
+    }
+
+    template
+    typename Impl::enable_if< !(sizeof(Q) <= 8) , void >::type
+    action_at(std::size_t i, Action a) [[hc]]
+    {
+        element_type* value = (*this)[i];
+#if defined (ROCM15)
+        a(value);
+#else
+//#if KOKKOS_ROCM_HAS_WORKAROUNDS
+        if (m > get_max_tile_array_size()) return;
+        T state[get_max_tile_array_size()];
+        // std::copy(value, value+m, state);
+        // Workaround for assigning from LDS memory
+        std::transform(value, value+m, state, [](element_type& x)
+        {
+          T result;
+          rocm_assign(result, x);
+          return result;
+        });
+        a(state);
+        // this workaround required when T is greater than 8 bytes
+        tile_static char tv[64*sizeof(T)];
+        size_t sT = sizeof(T);
+        for (int j = 0; j
+    void action_at(std::size_t i, std::size_t j, Action a) [[hc]]
+    {
+        this->action_at(i, [&](T* x)
+        {
+            this->action_at(j, [&](T* y)
+            {
+                a(x, y);
+            });
+        });
+    }
+
+    std::size_t size() const [[hc]] [[cpu]]
+    {
+        return this->n;
+    }
+
+    element_type* data() const [[hc]] [[cpu]]
+    {
+        return element_data;
+    }
+};
+
+// Zero initialize LDS memory
+struct zero_init_f
+{
+    template
+#if defined (ROCM15)
+    void operator()(T& x, std::size_t=1) const [[hc]]
+    {
+        auto * start = reinterpret_cast(&x);
+        for(int i=0; i(&x);
+        std::fill(start, start+sizeof(T), 0);
+        rocm_raw_assign(x, T());
+    }
+#endif
+
+    template
+#if defined (ROCM15)
+    void operator()(T* x, std::size_t size) const [[hc]]
+    {
+        rfor_each(x, x+size, *this);
+    }
+#else
+    void operator()(__attribute__((address_space(3))) T* x, std::size_t size) const [[hc]]
+    {
+        std::for_each(x, x+size, *this);
+    }
+#endif
+};
+
+static constexpr zero_init_f zero_init = {};
+
+struct tile_desc
+{
+    // Number of work items, or size of extent
+    std::size_t elements;
+    // number of threads in team 
+    std::size_t team_size;
+    // vector length of team
+    std::size_t vector_length;
+    // Size of tile
+    std::size_t tile_size;
+    // Size of array
+    std::size_t array_size;
+    // Number of tiles
+    std::size_t num_tiles;
+    // Per team reserved LDS memory, used for reduction
+    std::size_t reduce_size;
+    // Per team shared memory in LDS, this in addition to reduce shared mem
+    std::size_t shared_size;
+    std::size_t size;
+};
+
+template
+tile_desc get_tile_desc(std::size_t size, 
+                        std::size_t array_size=1,
+                        std::size_t team_size=64,
+                        std::size_t vector_size=1,
+                        std::size_t shared_size=0)
+{
+    tile_desc result;
+    result.elements = size;
+    result.array_size = array_size;
+    result.vector_length = vector_size;
+    result.team_size = team_size;
+    result.tile_size = get_tile_size(array_size,team_size,vector_size);
+    result.num_tiles = std::ceil(1.0 * size / result.tile_size);
+    result.reduce_size = result.tile_size * sizeof(T) * array_size;
+    result.shared_size = shared_size;
+    result.size = result.tile_size * result.num_tiles;
+
+    return result;
+}
+
+template::type>
+hc::completion_future tile_for(tile_desc td, F f) 
+{
+    assert(td.array_size <= get_max_tile_array_size() && "Exceed max array size");
+    assert(((td.size % td.tile_size) == 0) && "Tile size must be divisible by extent");
+    auto grid = hc::extent<1>(td.size).tile_with_dynamic(
+                          td.tile_size, td.reduce_size + td.shared_size);
+    // grid.set_dynamic_group_segment_size(td.reduce_size + td.shared_size);
+    return parallel_for_each(grid, [=](hc::tiled_index<1> t_idx) [[hc]] 
+    {
+#if defined (ROCM15)
+        typedef T group_t;
+#else
+        typedef __attribute__((address_space(3))) T group_t;
+#endif
+        group_t * buffer = (group_t *)hc::get_dynamic_group_segment_base_pointer();
+        tile_buffer tb(buffer, td.tile_size, td.array_size);
+        zero_init(tb[t_idx.local[0]], td.array_size);
+        f(t_idx, tb);
+    });
+}
+
+}}
+
+#endif
diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp
new file mode 100644
index 0000000000..ac166f9ad8
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Vectorization.hpp
@@ -0,0 +1,346 @@
+/*
+//@HEADER
+// ************************************************************************
+// 
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+// 
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+// 
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+// 
+// ************************************************************************
+//@HEADER
+*/
+#ifndef KOKKOS_ROCM_VECTORIZATION_HPP
+#define KOKKOS_ROCM_VECTORIZATION_HPP
+
+#include 
+
+/* only compile this file if ROCM is enabled for Kokkos */
+#ifdef KOKKOS_ENABLE_ROCM
+
+#include 
+
+namespace Kokkos {
+using namespace hc;
+
+// Shuffle only makes sense on >= Fiji GPUs; it doesn't work on CPUs
+// or other GPUs.  We provide a generic definition (which is trivial
+// and doesn't do what it claims to do) because we don't actually use
+// this function unless we are on a suitable GPU, with a suitable
+// Scalar type.  (For example, in the mat-vec, the "ThreadsPerRow"
+// internal parameter depends both on the ExecutionSpace and the Scalar type,
+// and it controls whether shfl_down() gets called.)
+namespace Impl {
+
+  template< typename Scalar >
+  struct shfl_union {
+    enum {n = sizeof(Scalar)/4};
+    float fval[n];
+    KOKKOS_INLINE_FUNCTION
+    Scalar value() {
+      return *(Scalar*) fval;
+    }
+    KOKKOS_INLINE_FUNCTION
+    void operator= (Scalar& value_) {
+      float* const val_ptr = (float*) &value_;
+      for(int i=0; i
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type& width
+        ) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast(&tmp1);
+      tmp = __shfl(tmp,srcLane,width);
+      return *reinterpret_cast(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl(const double &val, const int& srcLane, const int& width) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl(lo,srcLane,width);
+      hi = __shfl(hi,srcLane,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) == 8) ,int>::type& width) {
+      int lo = __double2loint(*reinterpret_cast(&val));
+      int hi = __double2hiint(*reinterpret_cast(&val));
+      lo = __shfl(lo,srcLane,width);
+      hi = __shfl(hi,srcLane,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast(&tmp));
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl(const Scalar &val, const int& srcLane, const typename Impl::enable_if< (sizeof(Scalar) > 8) ,int>::type& width) {
+      Impl::shfl_union s_val;
+      Impl::shfl_union r_val;
+      s_val = val;
+
+      for(int i = 0; i
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast(&tmp1);
+      tmp = __shfl_down(tmp,delta,width);
+      return *reinterpret_cast(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    long shfl_down(const long &val, const int& delta, const int& width) {
+      int lo = __long2loint(val);
+      int hi = __long2hiint(val);
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      return __hiloint2long(hi,lo);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl_down(const double &val, const int& delta, const int& width) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
+      int lo = __double2loint(*reinterpret_cast(&val));
+      int hi = __double2hiint(*reinterpret_cast(&val));
+      lo = __shfl_down(lo,delta,width);
+      hi = __shfl_down(hi,delta,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast(&tmp));
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_down(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) {
+      Impl::shfl_union s_val;
+      Impl::shfl_union r_val;
+      s_val = val;
+
+      for(int i = 0; i
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 4) , int >::type & width) {
+      Scalar tmp1 = val;
+      float tmp = *reinterpret_cast(&tmp1);
+      tmp = __shfl_up(tmp,delta,width);
+      return *reinterpret_cast(&tmp);
+    }
+
+    KOKKOS_INLINE_FUNCTION
+    double shfl_up(const double &val, const int& delta, const int& width ) {
+      int lo = __double2loint(val);
+      int hi = __double2hiint(val);
+      lo = __shfl_up(lo,delta,width);
+      hi = __shfl_up(hi,delta,width);
+      return __hiloint2double(hi,lo);
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) == 8) , int >::type & width) {
+      int lo = __double2loint(*reinterpret_cast(&val));
+      int hi = __double2hiint(*reinterpret_cast(&val));
+      lo = __shfl_up(lo,delta,width);
+      hi = __shfl_up(hi,delta,width);
+      const double tmp = __hiloint2double(hi,lo);
+      return *(reinterpret_cast(&tmp));
+    }
+
+    template
+    KOKKOS_INLINE_FUNCTION
+    Scalar shfl_up(const Scalar &val, const int& delta, const typename Impl::enable_if< (sizeof(Scalar) > 8) , int >::type & width) {
+      Impl::shfl_union s_val;
+      Impl::shfl_union r_val;
+      s_val = val;
+
+      for(int i = 0; i
+    inline
+    Scalar shfl(const Scalar &val, const int& srcLane, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl from a device with CC<8.0.");
+      return val;
+    }
+
+    template
+    inline
+    Scalar shfl_down(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<8.0.");
+      return val;
+    }
+
+    template
+    inline
+    Scalar shfl_up(const Scalar &val, const int& delta, const int& width) {
+      if(width > 1) Kokkos::abort("Error: calling shfl_down from a device with CC<8.0.");
+      return val;
+    }
+#endif
+
+
+
+}
+
+#endif // KOKKOS_ENABLE_ROCM
+#endif
diff --git a/lib/kokkos/core/src/ROCm/hc_math_std.hpp b/lib/kokkos/core/src/ROCm/hc_math_std.hpp
new file mode 100644
index 0000000000..56c2e634e4
--- /dev/null
+++ b/lib/kokkos/core/src/ROCm/hc_math_std.hpp
@@ -0,0 +1,367 @@
+#pragma once
+
+#include "hc.hpp"
+#include 
+
+// Math functions with integer overloads will be converted to
+// this floating point type.
+#define HC_IMPLICIT_FLOAT_CONV double
+
+#ifdef __KALMAR_ACCELERATOR__
+
+#define HC_MATH_WRAPPER_1(function, arg1) \
+template \
+inline T function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define KALMAR_MATH_WRAPPER_1(function, arg1) HC_MATH_WRAPPER_1(function, arg1)
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \
+template \
+inline \
+typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1)); \
+} \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) 
+
+#define HC_MATH_WRAPPER_2(function, arg1, arg2) \
+template \
+inline T function(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2); \
+}
+
+#define HC_MATH_ALIAS_2(alias, function, arg1, arg2) \
+template \
+inline T alias(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_3(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, T arg3) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_TQ(function, arg1) \
+template \
+inline T function(Q arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TQ(function, T, arg1) \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1)); \
+}\
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_TTQ(function, arg1, arg2) \
+template \
+inline T function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(function, arg1, arg2) \
+template \
+inline \
+typename std::enable_if::value||std::is_integral::value,HC_IMPLICIT_FLOAT_CONV>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1),static_cast(arg2)); \
+}\
+template \
+inline \
+typename std::enable_if::value&&std::is_floating_point::value,T>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1,arg2); \
+}
+
+#define HC_MATH_WRAPPER_TTTQ(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, Q arg3) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_VTQQ(function, arg1, arg2, arg3) \
+template \
+inline void function(T arg1, Q arg2, Q arg3) __attribute__((hc,cpu)) { \
+  hc::precise_math::function(arg1, arg2, arg3); \
+}
+
+#else
+
+#define HC_MATH_WRAPPER_1(function, arg1) \
+template \
+inline T function(T arg1) __attribute__((hc,cpu)) { \
+  return std::function(arg1); \
+}
+
+#define KALMAR_MATH_WRAPPER_1(function, arg1) \
+template \
+inline T function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \
+template \
+inline \
+typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return ::function(static_cast(arg1)); \
+} \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return std::function(arg1); \
+} 
+
+#define KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(function, arg1) \
+template \
+inline \
+typename std::enable_if::value,HC_IMPLICIT_FLOAT_CONV>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(static_cast(arg1)); \
+} \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+ function(T arg1) __attribute__((hc,cpu)) { \
+  return hc::precise_math::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_2(function, arg1, arg2) \
+template \
+inline T function(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2); \
+}
+
+#define HC_MATH_ALIAS_2(alias, function, arg1, arg2) \
+template \
+inline T alias(T arg1, T arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_3(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, T arg3) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_TQ(function, arg1) \
+template \
+inline T function(Q arg1) __attribute__((hc,cpu)) { \
+  return std::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TQ(function, T, arg1) \
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc)) { \
+  return std::function(static_cast(arg1)); \
+}\
+template \
+inline \
+typename std::enable_if::value,T>::type \
+function(Q arg1) __attribute__((hc)) { \
+  return std::function(arg1); \
+}
+
+#define HC_MATH_WRAPPER_TTQ(function, arg1, arg2) \
+template \
+inline T function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2); \
+}
+
+#define HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(function, arg1, arg2) \
+template \
+inline \
+typename std::enable_if::value||std::is_integral::value,HC_IMPLICIT_FLOAT_CONV>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return std::function(static_cast(arg1),static_cast(arg2)); \
+}\
+template \
+inline \
+typename std::enable_if::value&&std::is_floating_point::value,T>::type \
+function(T arg1, Q arg2) __attribute__((hc,cpu)) { \
+  return std::function(arg1,arg2); \
+}
+
+#define HC_MATH_WRAPPER_TTTQ(function, arg1, arg2, arg3) \
+template \
+inline T function(T arg1, T arg2, Q arg3) __attribute__((hc,cpu)) { \
+  return std::function(arg1, arg2, arg3); \
+}
+
+#define HC_MATH_WRAPPER_VTQQ(function, arg1, arg2, arg3) \
+template \
+inline void function(T arg1, Q arg2, Q arg3) __attribute__((hc,cpu)) { \
+  std::function(arg1, arg2, arg3); \
+}
+
+#endif
+
+
+// override global math functions
+namespace std {
+
+// following math functions are NOT available because they don't have a GPU implementation
+//
+// erfinv
+// erfcinv
+// fpclassify
+// 
+// following math functions are NOT available because they don't have a CPU implementation
+//
+// cospif
+// cospi
+// rsqrtf
+// rsqrt
+// sinpif
+// sinpi
+// tanpi
+//
+
+HC_MATH_WRAPPER_TQ(ilogbf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(ilogb, int, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isfinite, bool, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isinf, bool, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isnan, bool, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_TQ(isnormal, bool, x)
+HC_MATH_WRAPPER_TQ(nanf, tagp)
+HC_MATH_WRAPPER_TQ(nan, tagp)
+//HC_MATH_WRAPPER_TQ(signbitf, x)
+HC_MATH_WRAPPER_TQ(signbit, x)
+HC_MATH_WRAPPER_TTQ(frexpf, x, exp)
+HC_MATH_WRAPPER_TTQ(frexp, x, exp)
+HC_MATH_WRAPPER_TTQ(ldexpf, x, exp)
+HC_MATH_WRAPPER_TTQ(ldexp, x, exp)
+HC_MATH_WRAPPER_TTQ(lgammaf, x, exp)
+HC_MATH_WRAPPER_TTQ(lgamma, x, exp)
+HC_MATH_WRAPPER_TTQ(modff, x, exp)
+HC_MATH_WRAPPER_TTQ(modf, x, exp)
+HC_MATH_WRAPPER_TTQ(scalbnf, x, exp)
+HC_MATH_WRAPPER_TTQ(scalbn, x, exp)
+HC_MATH_WRAPPER_TTTQ(remquof, x, y, quo)
+HC_MATH_WRAPPER_TTTQ(remquo, x, y, quo)
+HC_MATH_WRAPPER_VTQQ(sincosf, x, s, c)
+HC_MATH_WRAPPER_VTQQ(sincos, x, s, c)
+
+HC_MATH_WRAPPER_1(acosf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(acos, x)
+HC_MATH_WRAPPER_1(acoshf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(acosh, x)
+HC_MATH_WRAPPER_1(asinf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(asin, x)
+HC_MATH_WRAPPER_1(asinhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(asinh, x)
+HC_MATH_WRAPPER_1(atanf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(atan, x)
+HC_MATH_WRAPPER_1(atanhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(atanh, x)
+HC_MATH_WRAPPER_2(atan2f, x, y)
+HC_MATH_WRAPPER_2(atan2, x, y)
+HC_MATH_WRAPPER_1(cbrtf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(cbrt, x)
+HC_MATH_WRAPPER_1(ceilf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(ceil, x)
+HC_MATH_WRAPPER_2(copysignf, x, y)
+HC_MATH_WRAPPER_2(copysign, x, y)
+HC_MATH_WRAPPER_1(cosf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(cos, x)
+HC_MATH_WRAPPER_1(coshf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(cosh, x)
+KALMAR_MATH_WRAPPER_1(cospif, x)
+KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(cospi, x)
+HC_MATH_WRAPPER_1(erff, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(erf, x)
+HC_MATH_WRAPPER_1(erfcf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(erfc, x)
+HC_MATH_WRAPPER_1(expf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(exp, x)
+HC_MATH_WRAPPER_1(exp2f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(exp2, x)
+HC_MATH_WRAPPER_1(exp10f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(exp10, x)
+HC_MATH_WRAPPER_1(expm1f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(expm1, x)
+HC_MATH_WRAPPER_1(fabsf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(fabs, x)
+HC_MATH_WRAPPER_2(fdimf, x, y)
+HC_MATH_WRAPPER_2(fdim, x, y)
+HC_MATH_WRAPPER_1(floorf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(floor, x)
+HC_MATH_WRAPPER_3(fmaf, x, y, z)
+HC_MATH_WRAPPER_3(fma, x, y, z)
+HC_MATH_WRAPPER_2(fmaxf, x, y)
+HC_MATH_WRAPPER_2(fmax, x, y)
+HC_MATH_WRAPPER_2(fminf, x, y)
+HC_MATH_WRAPPER_2(fmin, x, y)
+HC_MATH_WRAPPER_2(fmodf, x, y)
+HC_MATH_WRAPPER_2(fmod, x, y)
+HC_MATH_WRAPPER_2(hypotf, x, y)
+HC_MATH_WRAPPER_2(hypot, x, y)
+HC_MATH_WRAPPER_1(logf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log, x)
+HC_MATH_WRAPPER_1(log10f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log10, x)
+HC_MATH_WRAPPER_1(log2f, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log2, x)
+HC_MATH_WRAPPER_1(log1pf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(log1p, x)
+HC_MATH_WRAPPER_1(logbf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(logb, x)
+HC_MATH_WRAPPER_1(nearbyintf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(nearbyint, x)
+HC_MATH_WRAPPER_2(nextafterf, x, y)
+HC_MATH_WRAPPER_2(nextafter, x, y)
+HC_MATH_WRAPPER_2(powf, x, y)
+HC_MATH_WRAPPER_FP_OVERLOAD_TTQ(pow,x,y)
+//HC_MATH_WRAPPER_1(rcbrtf, x)
+//HC_MATH_WRAPPER_1(rcbrt, x)
+HC_MATH_WRAPPER_2(remainderf, x, y)
+HC_MATH_WRAPPER_2(remainder, x, y)
+HC_MATH_WRAPPER_1(roundf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(round, x)
+KALMAR_MATH_WRAPPER_1(rsqrtf, x)
+KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(rsqrt, x)
+HC_MATH_WRAPPER_2(scalbf, x, exp)
+HC_MATH_WRAPPER_2(scalb, x, exp)
+HC_MATH_WRAPPER_1(sinf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(sin, x)
+HC_MATH_WRAPPER_1(sinhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(sinh, x)
+KALMAR_MATH_WRAPPER_1(sinpif, x)
+KALMAR_MATH_WRAPPER_FP_OVERLOAD_1(sinpi, x)
+HC_MATH_WRAPPER_1(sqrtf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(sqrt, x)
+HC_MATH_WRAPPER_1(tgammaf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(tgamma, x)
+HC_MATH_WRAPPER_1(tanf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(tan, x)
+HC_MATH_WRAPPER_1(tanhf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(tanh, x)
+HC_MATH_WRAPPER_1(truncf, x)
+HC_MATH_WRAPPER_FP_OVERLOAD_1(trunc, x)
+
+//HC_MATH_ALIAS_2(min, fmin, x, y)
+//HC_MATH_ALIAS_2(max, fmax, x, y)
+
+} // namespace
+
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
index 5b894b037b..49fca9c855 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp
@@ -125,6 +125,7 @@ T atomic_compare_exchange( volatile T * const dest , const T & compare ,
 //----------------------------------------------------------------------------
 // GCC native CAS supports int, long, unsigned int, unsigned long.
 // Intel native CAS support int and long with the same interface as GCC.
+#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS)
 #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
 #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
 
@@ -280,6 +281,7 @@ T atomic_compare_exchange( volatile T * const dest, const T compare, const T val
 
 #endif
 #endif
+#endif // !defined ROCM_ATOMICS
 
 template 
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
index 084c55efed..2af1737c31 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp
@@ -158,6 +158,7 @@ T atomic_fetch_add( volatile T * const dest ,
 #endif
 #endif
 //----------------------------------------------------------------------------
+#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS)
 #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
 #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
 
@@ -355,6 +356,7 @@ T atomic_fetch_add( volatile T * const dest , const T val )
 
 #endif
 #endif
+#endif // !defined ROCM_ATOMICS
 //----------------------------------------------------------------------------
 
 // Simpler version of atomic_fetch_add without the fetch
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
index 038cc13e9a..b7c14052eb 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp
@@ -135,6 +135,7 @@ T atomic_fetch_sub( volatile T * const dest ,
 #endif
 #endif
 //----------------------------------------------------------------------------
+#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS)
 #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND)
 #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS)
 
@@ -263,6 +264,8 @@ T atomic_fetch_sub( volatile T * const dest , const T val )
 
 #endif
 #endif
+#endif // !defined ROCM_ATOMICS
+
 // Simpler version of atomic_fetch_sub without the fetch
 template 
 KOKKOS_INLINE_FUNCTION
diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
index 65578156d5..f47ba1a98a 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp
@@ -238,7 +238,7 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest ,
   *dest = Oper::apply(return_val, val);
   Impl::unlock_address_host_space( (void*) dest );
   return return_val;
-#else
+#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA)
   // This is a way to (hopefully) avoid dead lock in a warp
   T return_val;
   int done = 0;
@@ -277,7 +277,7 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest ,
   *dest = return_val;
   Impl::unlock_address_host_space( (void*) dest );
   return return_val;
-#else
+#elif defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA)
   T return_val;
   // This is a way to (hopefully) avoid dead lock in a warp
   int done = 0;
diff --git a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
index df16b3738b..3d3029535e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_BitOps.hpp
@@ -62,6 +62,8 @@ int bit_first_zero( unsigned i ) noexcept
 
 #if defined( __CUDA_ARCH__ )
   return full != i ? __ffs( ~i ) - 1 : -1 ;
+#elif defined( __HCC_ACCELERATOR__ )
+  return full != i ? (int)hc::__firstbit_u32_u32(~i) : -1 ;
 #elif defined( KOKKOS_COMPILER_INTEL )
   return full != i ? _bit_scan_forward( ~i ) : -1 ;
 #elif defined( KOKKOS_COMPILER_IBM )
@@ -82,6 +84,8 @@ int bit_scan_forward( unsigned i )
 {
 #if defined( __CUDA_ARCH__ )
   return __ffs(i) - 1;
+#elif defined( __HCC_ACCELERATOR__ )
+  return  (int)hc::__firstbit_u32_u32(i);
 #elif defined( KOKKOS_COMPILER_INTEL )
   return _bit_scan_forward(i);
 #elif defined( KOKKOS_COMPILER_IBM )
@@ -106,6 +110,8 @@ int bit_scan_reverse( unsigned i )
   enum { shift = static_cast( sizeof(unsigned) * CHAR_BIT - 1 ) };
 #if defined( __CUDA_ARCH__ )
   return shift - __clz(i);
+#elif defined( __HCC_ACCELERATOR__ )
+  return  (int)hc::__firstbit_u32_u32(i);
 #elif defined( KOKKOS_COMPILER_INTEL )
   return _bit_scan_reverse(i);
 #elif defined( KOKKOS_COMPILER_IBM )
@@ -130,6 +136,8 @@ int bit_count( unsigned i )
 {
 #if defined( __CUDA_ARCH__ )
   return __popc(i);
+#elif defined( __HCC_ACCELERATOR__ )
+  return  (int)hc::__popcount_u32_b32(i);
 #elif defined ( __INTEL_COMPILER )
   return _popcnt32(i);
 #elif defined( KOKKOS_COMPILER_IBM )
diff --git a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
index 92111c3c59..c59c59d497 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ClockTic.hpp
@@ -72,6 +72,10 @@ uint64_t clock_tic(void) noexcept
 
   return clock64();
 
+#elif defined(__HCC_ACCELERATOR__)
+    // Get clock register
+    return hc::__clock_u64();
+
 #elif defined( __i386__ ) || defined( __x86_64 )
 
   // Return value of 64-bit hi-res clock register.
diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
index f52cc469ac..ab6cffc7c3 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp
@@ -80,7 +80,7 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
   const int num_threads = args.num_threads;
   const int use_numa = args.num_numa;
 #endif // defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS )
-#if defined( KOKKOS_ENABLE_CUDA )
+#if defined( KOKKOS_ENABLE_CUDA ) || defined( KOKKOS_ENABLE_ROCM )
   const int use_gpu = args.device_id;
 #endif // defined( KOKKOS_ENABLE_CUDA )
 
@@ -162,6 +162,18 @@ setenv("MEMKIND_HBW_NODES", "1", 0);
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+  if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value || 0 < use_gpu ) {
+    if (use_gpu > -1) {
+      Kokkos::Experimental::ROCm::initialize( Kokkos::Experimental::ROCm::SelectDevice( use_gpu ) );
+    }
+    else {
+      Kokkos::Experimental::ROCm::initialize();
+    }
+    std::cout << "Kokkos::initialize() fyi: ROCm enabled and initialized" << std::endl ;
+  }
+#endif
+
 #if defined(KOKKOS_ENABLE_PROFILING)
     Kokkos::Profiling::initialize();
 #endif
@@ -181,6 +193,13 @@ void finalize_internal( const bool all_spaces = false )
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+  if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value || all_spaces ) {
+    if(Kokkos::Experimental::ROCm::is_initialized())
+      Kokkos::Experimental::ROCm::finalize();
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_OPENMPTARGET )
   if( std::is_same< Kokkos::Experimental::OpenMPTarget , Kokkos::DefaultExecutionSpace >::value || all_spaces ) {
     if(Kokkos::Experimental::OpenMPTarget::is_initialized())
@@ -225,6 +244,12 @@ void fence_internal()
   }
 #endif
 
+#if defined( KOKKOS_ENABLE_ROCM )
+  if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value ) {
+    Kokkos::Experimental::ROCm::fence();
+  }
+#endif
+
 #if defined( KOKKOS_ENABLE_OPENMP )
   if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value ||
       std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) {
diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
index 4bc2637c57..b4390f14a1 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp
@@ -75,7 +75,7 @@ void abort( const char * const message ) {
 #ifdef __CUDA_ARCH__
   Kokkos::Impl::cuda_abort(message);
 #else
-  #ifndef KOKKOS_ENABLE_OPENMPTARGET
+  #if !defined(KOKKOS_ENABLE_OPENMPTARGET) && !defined(__HCC_ACCELERATOR__)
     Kokkos::Impl::host_abort(message);
   #endif
 #endif
diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
index d2446bde09..047b262422 100644
--- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
+++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.cpp
@@ -275,7 +275,9 @@ int HostThreadTeamData::rendezvous( int64_t * const buffer
       for ( int i = 0 ; i < end ; ++i ) {
         ((int8_t*) & value )[i] = int8_t( step );
       }
-
+      // Do not REMOVE this store fence!!!
+      // Makes stuff hang on GCC with more than 8 threads
+      store_fence();
       spinwait_until_equal( buffer[ (rank << shift_mem_cycle) + sync_offset ]
                           , value );
     }
diff --git a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
index 7a887a9e29..eedf3d559e 100644
--- a/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_Memory_Fence.hpp
@@ -53,6 +53,8 @@ void memory_fence()
 {
 #if defined( __CUDA_ARCH__ )
   __threadfence();
+#elif defined( KOKKOS_ENABLE_ROCM_ATOMICS )
+  amp_barrier(CLK_LOCAL_MEM_FENCE | CLK_GLOBAL_MEM_FENCE);
 #elif defined( KOKKOS_ENABLE_ASM ) && defined( KOKKOS_ENABLE_ISA_X86_64 )
   asm volatile (
 	  "mfence" ::: "memory"
diff --git a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
index 15ce6964a0..a408199088 100644
--- a/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_OldMacros.hpp
@@ -140,12 +140,6 @@
 #endif
 #endif
 
-#ifdef KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-#ifndef KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA
-#define KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA KOKKOS_HAVE_CXX11_DISPATCH_LAMBDA
-#endif
-#endif
-
 #ifdef KOKKOS_HAVE_CXX1Z
 #ifndef KOKKOS_ENABLE_CXX1Z
 #define KOKKOS_ENABLE_CXX1Z KOKKOS_HAVE_CXX1Z
diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
index 1974f7e1ca..0cce45b2e7 100644
--- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp
@@ -456,10 +456,11 @@ void TaskQueue< ExecSpace >::schedule_aggregate
   //     task->m_next == member of linked list (queue)
 
 #if KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING
-  printf( "schedule_aggregate( 0x%lx { 0x%lx 0x%lx %d %d %d }\n"
+  printf( "schedule_aggregate( 0x%lx { 0x%lx 0x%lx %d %d %d %d }\n"
         , uintptr_t(task)
         , uintptr_t(task->m_wait)
         , uintptr_t(task->m_next)
+        , task->m_dep_count
         , task->m_task_type
         , task->m_priority
         , task->m_ref_count );
@@ -597,7 +598,6 @@ void TaskQueue< ExecSpace >::complete
         , task->m_task_type
         , task->m_priority
         , task->m_ref_count );
-  fflush( stdout );
 #endif
 
   task_root_type volatile & t = *task ;
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
index d346f9e639..b2adcc9f06 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp
@@ -1015,8 +1015,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutLeft
   constexpr ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutLeft and LayoutRight are only compatible when rank == 1" );
+      static_assert(
+        ( DimRHS::rank == 0 &&
+          dimension_type::rank == 0 ) ||
+        ( DimRHS::rank == 1 &&
+          dimension_type::rank == 1 &&
+          dimension_type::rank_dynamic == 1 )
+        , "ViewOffset LayoutLeft and LayoutRight are only compatible when rank <= 1" );
     }
 
   template< class DimRHS >
@@ -1024,8 +1029,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutLeft
   ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutStride , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutLeft and LayoutStride are only compatible when rank == 1" );
+      static_assert( 
+        ( DimRHS::rank == 0 &&
+          dimension_type::rank == 0 ) ||
+        ( DimRHS::rank == 1 &&
+          dimension_type::rank == 1 &&
+          dimension_type::rank_dynamic == 1 )
+        , "ViewOffset LayoutLeft and LayoutStride are only compatible when rank <= 1" );
       if ( rhs.m_stride.S0 != 1 ) {
         Kokkos::abort("Kokkos::Impl::ViewOffset assignment of LayoutLeft from LayoutStride  requires stride == 1" );
       }
@@ -1493,8 +1503,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight
   constexpr ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutLeft , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutRight and LayoutLeft are only compatible when rank == 1" );
+      static_assert(
+       ( DimRHS::rank == 0 &&
+         dimension_type::rank == 0 ) ||
+       ( DimRHS::rank == 1 &&
+         dimension_type::rank == 1 &&
+         dimension_type::rank_dynamic == 1 )
+      , "ViewOffset LayoutRight and LayoutLeft are only compatible when rank <= 1" );
     }
 
   template< class DimRHS >
@@ -1502,8 +1517,13 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight
   ViewOffset( const ViewOffset< DimRHS , Kokkos::LayoutStride , void > & rhs )
     : m_dim( rhs.m_dim.N0, 0, 0, 0, 0, 0, 0, 0 )
     {
-      static_assert( DimRHS::rank == 1 && dimension_type::rank == 1 && dimension_type::rank_dynamic == 1
-                   , "ViewOffset LayoutLeft/Right and LayoutStride are only compatible when rank == 1" );
+      static_assert(
+       ( DimRHS::rank == 0 &&
+         dimension_type::rank == 0 ) ||
+       ( DimRHS::rank == 1 &&
+         dimension_type::rank == 1 &&
+         dimension_type::rank_dynamic == 1 )
+      , "ViewOffset LayoutRight and LayoutString are only compatible when rank <= 1" );
       if ( rhs.m_stride.S0 != 1 ) {
         Kokkos::abort("Kokkos::Impl::ViewOffset assignment of LayoutLeft/Right from LayoutStride  requires stride == 1" );
       }
diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
index 5a8600e0ae..37367f68e4 100644
--- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
+++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp
@@ -143,7 +143,7 @@ public:
 
   //----------------------------------------
 
-  ~ViewOffset() = default ;
+  KOKKOS_FUNCTION_DEFAULTED ~ViewOffset() = default ;
   KOKKOS_INLINE_FUNCTION ViewOffset() = default ;
   KOKKOS_INLINE_FUNCTION ViewOffset( const ViewOffset & ) = default ;
   KOKKOS_INLINE_FUNCTION ViewOffset & operator = ( const ViewOffset & ) = default ;
diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt
index 475b6bb48a..8aeae1199f 100644
--- a/lib/kokkos/core/unit_test/CMakeLists.txt
+++ b/lib/kokkos/core/unit_test/CMakeLists.txt
@@ -57,6 +57,7 @@ IF(Kokkos_ENABLE_Serial)
       serial/TestSerial_ViewMapping_b.cpp
       serial/TestSerial_ViewMapping_subview.cpp
       serial/TestSerial_ViewOfClass.cpp
+      serial/TestSerial_Crs.cpp
       serial/TestSerial_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
@@ -103,6 +104,7 @@ IF(Kokkos_ENABLE_Pthread)
       threads/TestThreads_ViewMapping_b.cpp
       threads/TestThreads_ViewMapping_subview.cpp
       threads/TestThreads_ViewOfClass.cpp
+      threads/TestThreads_Crs.cpp
       threads/TestThreads_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
@@ -149,6 +151,7 @@ IF(Kokkos_ENABLE_OpenMP)
       openmp/TestOpenMP_ViewMapping_b.cpp
       openmp/TestOpenMP_ViewMapping_subview.cpp
       openmp/TestOpenMP_ViewOfClass.cpp
+      openmp/TestOpenMP_Crs.cpp
       openmp/TestOpenMP_WorkGraph.cpp
       openmp/TestOpenMP_UniqueToken.cpp
     COMM serial mpi
@@ -241,6 +244,7 @@ IF(Kokkos_ENABLE_Cuda)
       cuda/TestCuda_ViewMapping_b.cpp
       cuda/TestCuda_ViewMapping_subview.cpp
       cuda/TestCuda_ViewOfClass.cpp
+      cuda/TestCuda_Crs.cpp
       cuda/TestCuda_WorkGraph.cpp
     COMM serial mpi
     NUM_MPI_PROCS 1
diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile
index c877aa7dd2..07859f7ac3 100644
--- a/lib/kokkos/core/unit_test/Makefile
+++ b/lib/kokkos/core/unit_test/Makefile
@@ -10,6 +10,8 @@ vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads
 vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda
+vpath %.cpp ${KOKKOS_PATH}/core/unit_test/rocm
+
 
 TEST_HEADERS = $(wildcard $(KOKKOS_PATH)/core/unit_test/*.hpp)
 TEST_HEADERS += $(wildcard $(KOKKOS_PATH)/core/unit_test/*/*.hpp)
@@ -62,6 +64,7 @@ endif
 	OBJ_CUDA += TestCuda_TeamReductionScan.o
 	OBJ_CUDA += TestCuda_Other.o
 	OBJ_CUDA += TestCuda_MDRange.o
+	OBJ_CUDA += TestCuda_Crs.o
 	OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o
 	OBJ_CUDA += TestCuda_Spaces.o
 	OBJ_CUDA += TestCuda_UniqueToken.o
@@ -71,6 +74,58 @@ endif
 	TEST_TARGETS += test-cuda
 endif
 
+ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1)
+        OBJ_ROCM = UnitTestMainInit.o gtest-all.o
+        OBJ_ROCM += TestROCm_Init.o
+        OBJ_ROCM += TestROCm_Complex.o
+#        OBJ_ROCM += TestROCm_RangePolicy.o
+# rocm.range_scan locking up
+        OBJ_ROCM += TestROCm_AtomicOperations.o
+        OBJ_ROCM += TestROCm_Atomics.o
+# complex failing
+        OBJ_ROCM += TestROCm_AtomicViews.o
+        OBJ_ROCM += TestROCm_Other.o
+# rocm.memory_pool
+        OBJ_ROCM += TestROCm_Scan.o
+        OBJ_ROCM += TestROCm_SharedAlloc.o
+        OBJ_ROCM += TestROCm_SubView_a.o
+#        OBJ_ROCM += TestROCm_SubView_b.o
+# relies on host accessable device memory
+#        OBJ_ROCM += TestROCm_SubView_c01.o
+#        OBJ_ROCM += TestROCm_SubView_c02.o
+#        OBJ_ROCM += TestROCm_SubView_c03.o
+#        OBJ_ROCM += TestROCm_SubView_c04.o
+#        OBJ_ROCM += TestROCm_SubView_c05.o
+#        OBJ_ROCM += TestROCm_SubView_c06.o
+#        OBJ_ROCM += TestROCm_SubView_c07.o
+#        OBJ_ROCM += TestROCm_SubView_c08.o
+#        OBJ_ROCM += TestROCm_SubView_c09.o
+#        OBJ_ROCM += TestROCm_SubView_c10.o
+#        OBJ_ROCM += TestROCm_SubView_c11.o
+#        OBJ_ROCM += TestROCm_SubView_c12.o
+# all of the above use UVM or Host accessable memory
+#        OBJ_ROCM += TestROCm_Team.o
+# compile fails
+#        OBJ_ROCM += TestROCm_TeamReductionScan.o
+# compile fails
+#        OBJ_ROCM += TestROCm_TeamScratch.o
+# compile fails
+        OBJ_ROCM += TestROCm_ViewAPI_b.o
+#  test fail in view_api
+        OBJ_ROCM += TestROCm_ViewMapping_a.o
+        OBJ_ROCM += TestROCm_ViewMapping_b.o
+        OBJ_ROCM += TestROCm_ViewMapping_subview.o
+	OBJ_ROCM += TestROCmHostPinned_ViewAPI.o
+	OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o 
+	OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o 
+	OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o
+        OBJ_ROCM += TestROCm_ViewOfClass.o
+	OBJ_ROCM += TestROCm_Spaces.o
+     
+        TARGETS += KokkosCore_UnitTest_ROCm
+        TEST_TARGETS += test-rocm
+endif
+
 ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1)
 
 	OBJ_THREADS = UnitTestMainInit.o gtest-all.o
@@ -122,6 +177,7 @@ endif
 	OBJ_OPENMP += TestOpenMP_TeamReductionScan.o
 	OBJ_OPENMP += TestOpenMP_Other.o
 	OBJ_OPENMP += TestOpenMP_MDRange.o
+	OBJ_OPENMP += TestOpenMP_Crs.o
 	OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o
 	OBJ_OPENMP += TestOpenMP_UniqueToken.o
 	
@@ -209,7 +265,11 @@ endif
         OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o
         OBJ_SERIAL += TestSerial_TeamReductionScan.o
         OBJ_SERIAL += TestSerial_Other.o
+        #HCC_WORKAROUND
+        ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
         OBJ_SERIAL += TestSerial_MDRange.o
+        endif
+        OBJ_SERIAL += TestSerial_Crs.o
         OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o
 	
 	TARGETS += KokkosCore_UnitTest_Serial
@@ -223,8 +283,10 @@ TEST_TARGETS += test-hwloc
 
 OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o
 ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1)
+ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1)
   OBJ_DEFAULT += TestDefaultDeviceType.o TestDefaultDeviceType_a.o TestDefaultDeviceType_b.o TestDefaultDeviceType_c.o TestDefaultDeviceType_d.o
 endif
+endif
 
 TARGETS += KokkosCore_UnitTest_Default
 TEST_TARGETS += test-default
@@ -239,6 +301,9 @@ TEST_TARGETS += ${INITTESTS_TEST_TARGETS}
 KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda
 
+KokkosCore_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS)
+	$(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_ROCm
+
 KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS)
 	$(LINK) $(EXTRA_PATH) $(OBJ_THREADS) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Threads
 
@@ -272,6 +337,9 @@ ${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDe
 test-cuda: KokkosCore_UnitTest_Cuda
 	./KokkosCore_UnitTest_Cuda
 
+test-rocm: KokkosCore_UnitTest_ROCm
+	./KokkosCore_UnitTest_ROCm
+
 test-threads: KokkosCore_UnitTest_Threads
 	./KokkosCore_UnitTest_Threads
 
diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
index fddcc4a2e6..f0391134ba 100644
--- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
+++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp
@@ -43,6 +43,19 @@
 
 #include 
 
+#if defined(KOKKOS_ENABLE_CUDA) && \
+    ( !defined(KOKKOS_ENABLE_CUDA_LAMBDA) || \
+      (  ( defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_OPENMP) ) && \
+         (  (CUDA_VERSION < 8000) && defined( __NVCC__ ))))
+  #if defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA)
+    #error "Macro bug: KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA shouldn't be defined"
+  #endif
+#else
+  #if !defined(KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA)
+    #error "Macro bug: KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA should be defined"
+  #endif
+#endif
+
 #define KOKKOS_PRAGMA_UNROLL(a)
 
 namespace TestCompilerMacros {
diff --git a/lib/kokkos/core/unit_test/TestComplex.hpp b/lib/kokkos/core/unit_test/TestComplex.hpp
index 36f05612e0..ce5537fed3 100644
--- a/lib/kokkos/core/unit_test/TestComplex.hpp
+++ b/lib/kokkos/core/unit_test/TestComplex.hpp
@@ -158,7 +158,8 @@ struct TestComplexBasicMath {
     d_results(1) = a-b;
     d_results(2) = a*b;
     d_results(3) = a/b;
-    d_results(4) = Kokkos::complex(1.0,2.0);
+    d_results(4).real(1.0);
+    d_results(4).imag(2.0);
     d_results(4) += a;
     d_results(5) = Kokkos::complex(1.0,2.0);
     d_results(5) -= a;
@@ -173,7 +174,8 @@ struct TestComplexBasicMath {
     d_results(9) = a-c;
     d_results(10) = a*c;
     d_results(11) = a/c;
-    d_results(12) = Kokkos::complex(1.0,2.0);
+    d_results(12).real(1.0);
+    d_results(12).imag(2.0);
     d_results(12) += c;
     d_results(13) = Kokkos::complex(1.0,2.0);
     d_results(13) -= c;
diff --git a/lib/kokkos/core/unit_test/TestCrs.hpp b/lib/kokkos/core/unit_test/TestCrs.hpp
new file mode 100644
index 0000000000..90f4036868
--- /dev/null
+++ b/lib/kokkos/core/unit_test/TestCrs.hpp
@@ -0,0 +1,98 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+
+#include 
+
+namespace Test {
+
+namespace {
+
+template< class ExecSpace >
+struct CountFillFunctor {
+  KOKKOS_INLINE_FUNCTION
+  std::int32_t operator()(std::int32_t row, std::int32_t* fill) const {
+    auto n = (row % 4) + 1;
+    if (fill) {
+      for (std::int32_t j = 0; j < n; ++j) {
+        fill[j] = j + 1;
+      }
+    }
+    return n;
+  }
+};
+
+template< class ExecSpace >
+void test_count_fill(std::int32_t nrows) {
+  Kokkos::Experimental::Crs graph;
+  Kokkos::Experimental::count_and_fill_crs(graph, nrows, CountFillFunctor());
+  ASSERT_EQ(graph.numRows(), nrows);
+  auto row_map = Kokkos::create_mirror_view(graph.row_map);
+  Kokkos::deep_copy(row_map, graph.row_map);
+  auto entries = Kokkos::create_mirror_view(graph.entries);
+  Kokkos::deep_copy(entries, graph.entries);
+  for (std::int32_t row = 0; row < nrows; ++row) {
+    auto n = (row % 4) + 1;
+    ASSERT_EQ(row_map(row + 1) - row_map(row), n);
+    for (std::int32_t j = 0; j < n; ++j) {
+      ASSERT_EQ(entries(row_map(row) + j), j + 1);
+    }
+  }
+}
+
+} // anonymous namespace
+
+TEST_F( TEST_CATEGORY, crs_count_fill )
+{
+  test_count_fill(0);
+  test_count_fill(1);
+  test_count_fill(2);
+  test_count_fill(3);
+  test_count_fill(13);
+  test_count_fill(100);
+  test_count_fill(1000);
+  test_count_fill(10000);
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestRange.hpp b/lib/kokkos/core/unit_test/TestRange.hpp
index 3cea1ad4a0..e6857a4d2f 100644
--- a/lib/kokkos/core/unit_test/TestRange.hpp
+++ b/lib/kokkos/core/unit_test/TestRange.hpp
@@ -301,19 +301,19 @@ TEST_F( TEST_CATEGORY, range_scan )
 {
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_scan(); }
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_scan(); }
-#ifndef KOKKOS_ENABLE_CUDA
+#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM)
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(0); f.test_dynamic_policy(); }
 #endif
 
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(2); f.test_scan(); }
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(3); f.test_scan(); }
-#ifndef KOKKOS_ENABLE_CUDA
+#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM)
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(3); f.test_dynamic_policy(); }
 #endif
 
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1000); f.test_scan(); }
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1001); f.test_scan(); }
-#ifndef KOKKOS_ENABLE_CUDA
+#if !defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_ROCM)
   { TestRange< TEST_EXECSPACE, Kokkos::Schedule >f(1001); f.test_dynamic_policy(); }
 #endif
 }
diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp
index fa7669c5ed..823f0c99a8 100644
--- a/lib/kokkos/core/unit_test/TestScan.hpp
+++ b/lib/kokkos/core/unit_test/TestScan.hpp
@@ -92,7 +92,7 @@ struct TestScan {
     Kokkos::deep_copy( errors_a, 0 );
     errors = errors_a;
 
-    parallel_scan( N , *this );
+    Kokkos::parallel_scan( N , *this );
   }
 
   TestScan( const WorkSpec & Start , const WorkSpec & N )
@@ -103,7 +103,7 @@ struct TestScan {
     Kokkos::deep_copy( errors_a, 0 );
     errors = errors_a;
 
-    parallel_scan( exec_policy( Start , N ) , *this );
+    Kokkos::parallel_scan( exec_policy( Start , N ) , *this );
   }
 
   static void test_range( const WorkSpec & begin, const WorkSpec & end )
diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
index 4e66543857..a3f59a2b9e 100644
--- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
+++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp
@@ -250,34 +250,23 @@ struct TestTaskDependence {
     const int n = CHUNK < m_count ? CHUNK : m_count;
 
     if ( 1 < m_count ) {
-      // Test use of memory pool for temporary allocation:
 
-      // Raw allocation:
-      future_type * const f =
-        (future_type *) m_sched.memory()->allocate( sizeof(future_type) * n );
+      const int increment = ( m_count + n - 1 ) / n;
 
-      // In-place construction:
-      for ( int i = 0; i < n; ++i ) new(f+i) future_type();
+      future_type f =
+        m_sched.when_all( n , [this,increment]( int i ) {
+          const long inc   = increment ;
+          const long begin = i * inc ;
+          const long count = begin + inc < m_count ? inc : m_count - begin ;
 
-      const int inc = ( m_count + n - 1 ) / n;
-
-      for ( int i = 0; i < n; ++i ) {
-        long begin = i * inc;
-        long count = begin + inc < m_count ? inc : m_count - begin;
-
-        f[i] = Kokkos::task_spawn( Kokkos::TaskSingle( m_sched )
-                                 , TestTaskDependence( count, m_sched, m_accum ) );
-      }
+          return Kokkos::task_spawn
+            ( Kokkos::TaskSingle( m_sched )
+            , TestTaskDependence( count, m_sched, m_accum ) );
+        });
 
       m_count = 0;
 
-      Kokkos::respawn( this, Kokkos::when_all( f, n ) );
-
-      // In-place destruction to release future:
-      for ( int i = 0; i < n; ++i ) (f+i)->~future_type();
-
-      // Raw deallocation:
-      m_sched.memory()->deallocate( f , sizeof(future_type) * n );
+      Kokkos::respawn( this, f );
     }
     else if ( 1 == m_count ) {
       Kokkos::atomic_increment( & m_accum() );
@@ -372,7 +361,9 @@ struct TestTaskTeam {
                                                  , begin - 1 )
                                    );
 
+        #ifndef __HCC_ACCELERATOR__
         assert( !future.is_null() );
+        #endif
 
         Kokkos::respawn( this, future );
       }
@@ -664,6 +655,7 @@ TEST_F( TEST_CATEGORY, task_fib )
 TEST_F( TEST_CATEGORY, task_depend )
 {
   for ( int i = 0; i < 25; ++i ) {
+printf("\nTest::task_depend %d\n",i);
     TestTaskScheduler::TestTaskDependence< TEST_EXECSPACE >::run( i );
   }
 }
diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp
index 232163f11e..721ffd8378 100644
--- a/lib/kokkos/core/unit_test/TestViewAPI.hpp
+++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp
@@ -1324,10 +1324,14 @@ TEST_F( TEST_CATEGORY, view_remap )
   #ifdef KOKKOS_ENABLE_CUDA
     #define EXECSPACE std::conditional::value,Kokkos::CudaHostPinnedSpace,TEST_EXECSPACE>::type
   #else
-    #ifdef KOKKOS_ENABLE_OPENMPTARGET
-      #define EXECSPACE Kokkos::HostSpace
+    #ifdef KOKKOS_ENABLE_ROCM
+      #define EXECSPACE std::conditional::value,Kokkos::Experimental::ROCmHostPinnedSpace,TEST_EXECSPACE>::type
     #else
-      #define EXECSPACE TEST_EXECSPACE
+      #if defined(KOKKOS_ENABLE_OPENMPTARGET)
+        #define EXECSPACE Kokkos::HostSpace
+      #else
+        #define EXECSPACE TEST_EXECSPACE
+      #endif
     #endif
   #endif
 
@@ -1375,4 +1379,14 @@ TEST_F( TEST_CATEGORY, view_remap )
   }
 }
 
+TEST_F( TEST_CATEGORY, view_mirror_nonconst )
+{
+  Kokkos::View d_view("d_view", 10);
+  Kokkos::View d_view_const = d_view;
+  auto h_view = Kokkos::create_mirror(d_view_const);
+  Kokkos::deep_copy(h_view, d_view_const);
+  auto h_view2 = Kokkos::create_mirror(Kokkos::HostSpace(), d_view_const);
+  Kokkos::deep_copy(h_view2, d_view_const);
+}
+
 } // namespace Test
diff --git a/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp
index 305ddb2a1d..61b43a588a 100644
--- a/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp
+++ b/lib/kokkos/core/unit_test/TestViewCtorPropEmbeddedDim.hpp
@@ -107,6 +107,7 @@ struct TestViewCtorProp_EmbeddedDim {
         Kokkos::deep_copy( hcv1, cv1 );
 
         ASSERT_EQ( (std::is_same< CommonViewValueType, double >::value) , true ) ;
+        ASSERT_EQ( (std::is_same< typename decltype(view_alloc_arg)::scalar_array_type, CommonViewValueType>::value) , true ) ;
       #if 0
       // debug output
       for ( int i = 0; i < N0*N1; ++i ) {
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
index 810ae72e73..f963875ae1 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp
@@ -1012,7 +1012,7 @@ void test_view_mapping()
     ASSERT_EQ( a.use_count(), 1 );
     ASSERT_EQ( b.use_count(), 0 );
 
-#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA )
+#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM )
     // Cannot launch host lambda when CUDA lambda is enabled.
 
     typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space;
@@ -1021,6 +1021,7 @@ void test_view_mapping()
       // 'a' is captured by copy, and the capture mechanism converts 'a' to an
       // unmanaged copy.  When the parallel dispatch accepts a move for the
       // lambda, this count should become 1.
+ 
       ASSERT_EQ( a.use_count(), 2 );
       V x = a;
       ASSERT_EQ( a.use_count(), 2 );
diff --git a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
index ee1c96b423..d0cbfe9e7d 100644
--- a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
+++ b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp
@@ -133,11 +133,15 @@ TEST_F( TEST_CATEGORY , view_mapping_atomic )
   f.run();
 }
 
+}
+
 /*--------------------------------------------------------------------------*/
+
 namespace Test {
-struct ValueType {
+
+struct MappingClassValueType {
     KOKKOS_INLINE_FUNCTION
-    ValueType() 
+    MappingClassValueType() 
     {
 #if 0
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
@@ -150,7 +154,7 @@ struct ValueType {
 #endif
     }
     KOKKOS_INLINE_FUNCTION
-    ~ValueType()
+    ~MappingClassValueType()
     {
 #if 0
 #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA )
@@ -163,7 +167,6 @@ struct ValueType {
 #endif
     }
   };
-}
 
 template< class Space >
 void test_view_mapping_class_value()
@@ -172,7 +175,7 @@ void test_view_mapping_class_value()
 
   ExecSpace::fence();
   {
-    Kokkos::View< Test::ValueType, ExecSpace > a( "a" );
+    Kokkos::View< MappingClassValueType, ExecSpace > a( "a" );
     ExecSpace::fence();
   }
   ExecSpace::fence();
@@ -184,3 +187,74 @@ TEST_F( TEST_CATEGORY , view_mapping_class_value )
 }
 
 }
+
+/*--------------------------------------------------------------------------*/
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY , view_mapping_assignable )
+{
+  typedef TEST_EXECSPACE exec_space ;
+
+  { // Assignment of rank-0 Left = Right
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-0 Right = Left
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-1 Left = Right
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-1 Right = Left
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( mapping::is_assignable , "" );
+
+    Kokkos::View src ;
+    Kokkos::View dst( src );
+    dst = src ;
+  }
+
+  { // Assignment of rank-2 Left = Right
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( ! mapping::is_assignable , "" );
+  }
+
+  { // Assignment of rank-2 Right = Left
+    typedef Kokkos::ViewTraits dst_traits ;
+    typedef Kokkos::ViewTraits src_traits ;
+    typedef Kokkos::Impl::ViewMapping mapping ;
+    static_assert( ! mapping::is_assignable , "" );
+  }
+
+}
+
+}
+
diff --git a/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp b/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp
new file mode 100644
index 0000000000..a90e88933e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/cuda/TestCuda_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
index e11996e8f9..4500392b27 100644
--- a/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
+++ b/lib/kokkos/core/unit_test/default/TestDefaultDeviceType_c.cpp
@@ -46,6 +46,7 @@
 #include 
 
 #if !defined( KOKKOS_ENABLE_CUDA ) || defined( __CUDACC__ )
+#if !defined( KOKKOS_ENABLE_ROCM ) 
 
 #include 
 #include 
@@ -60,3 +61,4 @@ TEST_F( defaultdevicetype, reduce_instantiation_c )
 } // namespace Test
 
 #endif
+#endif
diff --git a/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp
new file mode 100644
index 0000000000..54b283f539
--- /dev/null
+++ b/lib/kokkos/core/unit_test/openmp/TestOpenMP_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp
new file mode 100644
index 0000000000..94e778b3bc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_THREADS_HPP
+#define KOKKOS_TEST_THREADS_HPP
+
+#include 
+
+namespace Test {
+
+class rocm_hostpinned : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY rocm_hostpinned
+#define TEST_EXECSPACE Kokkos::Experimental::ROCmHostPinnedSpace
+
+#endif
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp
new file mode 100644
index 0000000000..2f8f379db0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< TEST_EXECSPACE, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp
new file mode 100644
index 0000000000..32ecbbb48f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewAPI.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp
new file mode 100644
index 0000000000..5523fac7fc
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp
new file mode 100644
index 0000000000..5e29612d72
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp
new file mode 100644
index 0000000000..6a6194b38f
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCmHostPinned_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp
new file mode 100644
index 0000000000..a9c7e51b62
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_All.cpp
@@ -0,0 +1,33 @@
+#include "rocm/TestROCm_Init.cpp"
+
+//#include "rocm/TestROCm_Complex.cpp"
+#include "rocm/TestROCm_Reductions.cpp"
+//#include "rocm/TestROCm_RangePolicy.cpp"
+//#include "rocm/TestROCm_AtomicOperations.cpp"
+//#include "rocm/TestROCm_Atomics.cpp"
+//#include "rocm/TestROCm_AtomicViews.cpp"
+//#include "rocm/TestROCm_Other.cpp"
+//#include "rocm/TestROCm_Scan.cpp"
+//#include "rocm/TestROCm_SharedAlloc.cpp"
+//#include "rocm/TestROCm_SubView_a.cpp"
+//#include "rocm/TestROCm_SubView_b.cpp"
+//#include "rocm/TestROCm_SubView_c01.cpp"
+//#include "rocm/TestROCm_SubView_c02.cpp"
+//#include "rocm/TestROCm_SubView_c03.cpp"
+//#include "rocm/TestROCm_SubView_c04.cpp"
+//#include "rocm/TestROCm_SubView_c05.cpp"
+//#include "rocm/TestROCm_SubView_c06.cpp"
+//#include "rocm/TestROCm_SubView_c07.cpp"
+//#include "rocm/TestROCm_SubView_c08.cpp"
+//#include "rocm/TestROCm_SubView_c09.cpp"
+//#include "rocm/TestROCm_SubView_c10.cpp"
+//#include "rocm/TestROCm_SubView_c11.cpp"
+//#include "rocm/TestROCm_SubView_c12.cpp"
+//#include "rocm/TestROCm_Team.cpp"
+//#include "rocm/TestROCm_TeamReductionScan.cpp"
+//#include "rocm/TestROCm_TeamScratch.cpp"
+//#include "rocm/TestROCm_ViewAPI_b.cpp"
+//#include "rocm/TestROCm_ViewMapping_a.cpp"
+//#include "rocm/TestROCm_ViewMapping_b.cpp"
+//#include "rocm/TestROCm_ViewMapping_subview.cpp"
+//#include "rocm/TestROCm_ViewOfClass.cpp"
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp
new file mode 100644
index 0000000000..e6b7a25316
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicOperations.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp
new file mode 100644
index 0000000000..d5f82826b0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_AtomicViews.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp
new file mode 100644
index 0000000000..5944830c43
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Atomics.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp
new file mode 100644
index 0000000000..a34068f533
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Category.hpp
@@ -0,0 +1,65 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#ifndef KOKKOS_TEST_ROCM_HPP
+#define KOKKOS_TEST_ROCM_HPP
+
+#include 
+
+namespace Test {
+
+class rocm : public ::testing::Test {
+protected:
+  static void SetUpTestCase() {
+  }
+
+  static void TearDownTestCase() {
+  }
+};
+
+} // namespace Test
+
+#define TEST_CATEGORY rocm
+#define TEST_EXECSPACE Kokkos::Experimental::ROCm
+
+#endif
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp
new file mode 100644
index 0000000000..2b72cdee88
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Complex.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp
new file mode 100644
index 0000000000..dafe9fb529
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Init.cpp
@@ -0,0 +1,50 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+#include
+#include
+
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp
new file mode 100644
index 0000000000..3e182dacba
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Other.cpp
@@ -0,0 +1,52 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+#include
+//include
+#include
+#include
+
+#include
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp
new file mode 100644
index 0000000000..ef7dad95a3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_RangePolicy.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp
new file mode 100644
index 0000000000..33c4d960f8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Reductions.cpp
@@ -0,0 +1,48 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp
new file mode 100644
index 0000000000..ae0a016af3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Scan.cpp
@@ -0,0 +1,47 @@
+
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp
new file mode 100644
index 0000000000..7a038edf4b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SharedAlloc.cpp
@@ -0,0 +1,55 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+
+TEST_F( TEST_CATEGORY, impl_shared_alloc )
+{
+  test_shared_alloc< Kokkos::Experimental::ROCmSpace, Kokkos::DefaultHostExecutionSpace >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
new file mode 100644
index 0000000000..d44e7afec3
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Spaces.cpp
@@ -0,0 +1,196 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+KOKKOS_INLINE_FUNCTION
+void test_abort()
+{
+  Kokkos::abort( "test_abort" );
+}
+
+KOKKOS_INLINE_FUNCTION
+void test_rocm_spaces_int_value( int * ptr )
+{
+  if ( *ptr == 42 ) { *ptr = 2 * 42; }
+}
+
+TEST_F( rocm, space_access )
+{
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::HostSpace >::assignable, "" );
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  //--------------------------------------
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" );
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::HostSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmSpace, Kokkos::HostSpace >::accessible, "" );
+
+  //--------------------------------------
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace >::assignable, "" );
+
+  static_assert(
+    Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace >::accessible, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmSpace >::assignable, "" );
+
+  static_assert(
+    ! Kokkos::Impl::MemorySpaceAccess< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  //--------------------------------------
+
+  static_assert(
+    ! Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::HostSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< Kokkos::Experimental::ROCm, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" );
+
+  static_assert(
+    ! Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, Kokkos::Experimental::ROCmSpace >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility< Kokkos::HostSpace, Kokkos::Experimental::ROCmHostPinnedSpace >::accessible, "" );
+
+  static_assert(
+    std::is_same< Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmSpace >::Space
+                , Kokkos::HostSpace >::value, "" );
+
+  static_assert(
+    std::is_same< Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmHostPinnedSpace >::Space
+                , Kokkos::Experimental::ROCmHostPinnedSpace >::value, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility
+      < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCm >::Space
+      , Kokkos::HostSpace
+      >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility
+      < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmSpace >::Space
+      , Kokkos::HostSpace
+      >::accessible, "" );
+
+  static_assert(
+    Kokkos::Impl::SpaceAccessibility
+      < Kokkos::Impl::HostMirror< Kokkos::Experimental::ROCmHostPinnedSpace >::Space
+      , Kokkos::HostSpace
+      >::accessible, "" );
+}
+
+template< class MemSpace, class ExecSpace >
+struct TestViewROCmAccessible {
+  enum { N = 1000 };
+
+  using V = Kokkos::View< double*, MemSpace >;
+
+  V m_base;
+
+  struct TagInit {};
+  struct TagTest {};
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagInit &, const int i ) const { m_base[i] = i + 1; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()( const TagTest &, const int i, long & error_count ) const
+  { if ( m_base[i] != i + 1 ) ++error_count; }
+
+  TestViewROCmAccessible()
+    : m_base( "base", N )
+    {}
+
+  static void run()
+  {
+    TestViewROCmAccessible self;
+    Kokkos::parallel_for( Kokkos::RangePolicy< typename MemSpace::execution_space, TagInit >( 0, N ), self );
+    MemSpace::execution_space::fence();
+
+    // Next access is a different execution space, must complete prior kernel.
+    long error_count = -1;
+    Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace, TagTest >( 0, N ), self, error_count );
+    EXPECT_EQ( error_count, 0 );
+  }
+};
+
+TEST_F( rocm, impl_view_accessible )
+{
+  TestViewROCmAccessible< Kokkos::Experimental::ROCmSpace, Kokkos::Experimental::ROCm >::run();
+
+  TestViewROCmAccessible< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::Experimental::ROCm >::run();
+  TestViewROCmAccessible< Kokkos::Experimental::ROCmHostPinnedSpace, Kokkos::HostSpace::execution_space >::run();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
new file mode 100644
index 0000000000..ea39a25b5c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_a.cpp
@@ -0,0 +1,104 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_left )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutLeft, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_right )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutRight, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_auto_1d_stride )
+{
+  TestViewSubview::test_auto_1d< Kokkos::LayoutStride, TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_assign_strided )
+{
+  TestViewSubview::test_1d_strided_assignment< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_0 )
+{
+  TestViewSubview::test_left_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_1 )
+{
+  TestViewSubview::test_left_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_2 )
+{
+  TestViewSubview::test_left_2< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_left_3 )
+{
+  TestViewSubview::test_left_3< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_0 )
+{
+  TestViewSubview::test_right_0< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_1 )
+{
+  TestViewSubview::test_right_1< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_right_3 )
+{
+  TestViewSubview::test_right_3< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp
new file mode 100644
index 0000000000..00a3a341bb
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_b.cpp
@@ -0,0 +1,63 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_layoutleft_to_layoutleft )
+{
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+  TestViewSubview::test_layoutleft_to_layoutleft< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+TEST_F( TEST_CATEGORY, view_subview_layoutright_to_layoutright )
+{
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+  TestViewSubview::test_layoutright_to_layoutright< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp
new file mode 100644
index 0000000000..c17b0722e9
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c01.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp
new file mode 100644
index 0000000000..e723b43323
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c02.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_atomic )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp
new file mode 100644
index 0000000000..b1170a70f5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c03.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_1d_assign_randomaccess )
+{
+  TestViewSubview::test_1d_assign< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp
new file mode 100644
index 0000000000..0788a82ba4
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c04.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp
new file mode 100644
index 0000000000..8d075a37c0
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c05.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_atomic )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp
new file mode 100644
index 0000000000..b9dc782571
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c06.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_2d_from_3d_randomaccess )
+{
+  TestViewSubview::test_2d_subview_3d< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp
new file mode 100644
index 0000000000..54c46095aa
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c07.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp
new file mode 100644
index 0000000000..369e16a795
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c08.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp
new file mode 100644
index 0000000000..b97926f98e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c09.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_left_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_left< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp
new file mode 100644
index 0000000000..a1d47e0fbd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c10.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp
new file mode 100644
index 0000000000..5be70dc22e
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c11.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_atomic )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp
new file mode 100644
index 0000000000..8135476662
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_SubView_c12.cpp
@@ -0,0 +1,54 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, view_subview_3d_from_5d_right_randomaccess )
+{
+  TestViewSubview::test_3d_subview_5d_right< TEST_EXECSPACE, Kokkos::MemoryTraits >();
+}
+
+} // namespace Test
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp
new file mode 100644
index 0000000000..054bbd83c8
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_Team.cpp
@@ -0,0 +1,75 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_for )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 0 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 2 );
+
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_for( 1000 );
+}
+
+
+TEST_F( TEST_CATEGORY, team_reduce )
+{
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 0 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 2 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 1000 );
+  TestTeamPolicy< TEST_EXECSPACE, Kokkos::Schedule >::test_reduce( 1000 );
+}
+}
+
+#include 
+
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp
new file mode 100644
index 0000000000..ba0eb0e1bd
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamReductionScan.cpp
@@ -0,0 +1,82 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+#if !defined(KOKKOS_ROCM_CLANG_WORKAROUND)
+TEST_F( TEST_CATEGORY, team_scan )
+{
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10000 );
+  TestScanTeam< TEST_EXECSPACE, Kokkos::Schedule >( 10000 );
+}
+#endif
+
+TEST_F( TEST_CATEGORY, team_long_reduce )
+{
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+  TestReduceTeam< long, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+}
+
+TEST_F( TEST_CATEGORY, team_double_reduce )
+{
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 0 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 3 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+  TestReduceTeam< double, TEST_EXECSPACE, Kokkos::Schedule >( 100000 );
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp
new file mode 100644
index 0000000000..351dfee2b5
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_TeamScratch.cpp
@@ -0,0 +1,83 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
+namespace Test {
+
+TEST_F( TEST_CATEGORY, team_shared_request )
+{
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+  TestSharedTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+}
+
+TEST_F( TEST_CATEGORY, team_scratch_request )
+{
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+  TestScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+}
+
+#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA )
+#if !defined(KOKKOS_ENABLE_ROCM) || ( 8000 <= ROCM_VERSION )
+TEST_F( TEST_CATEGORY, team_lambda_shared_request )
+{
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule >();
+  TestLambdaSharedTeam< Kokkos::HostSpace, TEST_EXECSPACE, Kokkos::Schedule >();
+}
+#endif
+#endif
+
+TEST_F( TEST_CATEGORY, shmem_size )
+{
+  TestShmemSize< TEST_EXECSPACE >();
+}
+
+TEST_F( TEST_CATEGORY, multi_level_scratch )
+{
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+  TestMultiLevelScratchTeam< TEST_EXECSPACE, Kokkos::Schedule >();
+}
+
+} // namespace Test
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp
new file mode 100644
index 0000000000..3e6f559438
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewAPI_b.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp
new file mode 100644
index 0000000000..a7b2b9695d
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_a.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp
new file mode 100644
index 0000000000..fa5b209f1b
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_b.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp
new file mode 100644
index 0000000000..0af114c7ea
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewMapping_subview.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp
new file mode 100644
index 0000000000..f0b95c0e00
--- /dev/null
+++ b/lib/kokkos/core/unit_test/rocm/TestROCm_ViewOfClass.cpp
@@ -0,0 +1,46 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
+
diff --git a/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp b/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp
new file mode 100644
index 0000000000..5799ab816c
--- /dev/null
+++ b/lib/kokkos/core/unit_test/serial/TestSerial_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include 
+#include 
diff --git a/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp b/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp
new file mode 100644
index 0000000000..25243273fe
--- /dev/null
+++ b/lib/kokkos/core/unit_test/threads/TestThreads_Crs.cpp
@@ -0,0 +1,45 @@
+/*
+//@HEADER
+// ************************************************************************
+//
+//                        Kokkos v. 2.0
+//              Copyright (2014) Sandia Corporation
+//
+// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation,
+// the U.S. Government retains certain rights in this software.
+//
+// Redistribution and use in source and binary forms, with or without
+// modification, are permitted provided that the following conditions are
+// met:
+//
+// 1. Redistributions of source code must retain the above copyright
+// notice, this list of conditions and the following disclaimer.
+//
+// 2. Redistributions in binary form must reproduce the above copyright
+// notice, this list of conditions and the following disclaimer in the
+// documentation and/or other materials provided with the distribution.
+//
+// 3. Neither the name of the Corporation nor the names of the
+// contributors may be used to endorse or promote products derived from
+// this software without specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY
+// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
+// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE
+// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
+// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
+// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
+// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
+// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+//
+// Questions? Contact  H. Carter Edwards (hcedwar@sandia.gov)
+//
+// ************************************************************************
+//@HEADER
+*/
+
+#include
+#include
diff --git a/lib/kokkos/generate_makefile.bash b/lib/kokkos/generate_makefile.bash
index 6d636dc7e4..b4a69d30fd 100755
--- a/lib/kokkos/generate_makefile.bash
+++ b/lib/kokkos/generate_makefile.bash
@@ -31,6 +31,9 @@ do
       KOKKOS_DEVICES="${KOKKOS_DEVICES},Cuda"
       CUDA_PATH="${key#*=}"
       ;;
+    --with-rocm)
+      KOKKOS_DEVICES="${KOKKOS_DEVICES},ROCm"
+      ;;
     --with-openmp)
       KOKKOS_DEVICES="${KOKKOS_DEVICES},OpenMP"
       ;;
@@ -56,6 +59,9 @@ do
     --with-hwloc*)
       HWLOC_PATH="${key#*=}"
       ;;
+    --with-memkind*)
+      MEMKIND_PATH="${key#*=}"
+      ;;
     --arch*)
       KOKKOS_ARCH="${key#*=}"
       ;;
@@ -117,6 +123,7 @@ do
       echo "                 ARMv81         = ARMv8.1 Compatible CPU"
       echo "                 ARMv8-ThunderX = ARMv8 Cavium ThunderX CPU"
       echo "               [IBM]"
+      echo "                 Power7         = IBM POWER7 and POWER7+ CPUs"
       echo "                 Power8         = IBM POWER8 CPUs"
       echo "                 Power9         = IBM POWER9 CPUs"
       echo "               [Intel]"
@@ -151,7 +158,8 @@ do
       echo "                                -lpthread, etc.)."
       echo "--with-gtest=/Path/To/Gtest:  Set path to gtest.  (Used in unit and performance"
       echo "                                tests.)"
-      echo "--with-hwloc=/Path/To/Hwloc:  Set path to hwloc."
+      echo "--with-hwloc=/Path/To/Hwloc:  Set path to hwloc library."
+      echo "--with-memkind=/Path/To/MemKind:  Set path to memkind library."
       echo "--with-options=[OPT]:         Additional options to Kokkos:"
       echo "                                compiler_warnings"
       echo "                                aggressive_vectorization = add ivdep on loops"
@@ -228,7 +236,17 @@ else
 fi
 
 if [ ${#HWLOC_PATH} -gt 0 ]; then
-  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH} KOKKOS_USE_TPLS=hwloc"
+  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} HWLOC_PATH=${HWLOC_PATH}"
+  KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},hwloc"
+fi
+
+if [ ${#MEMKIND_PATH} -gt 0 ]; then
+  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} MEMKIND_PATH=${MEMKIND_PATH}" 
+  KOKKOS_USE_TPLS="${KOKKOS_USE_TPLS},experimental_memkind"
+fi
+
+if [ ${#KOKKOS_USE_TPLS} -gt 0 ]; then
+  KOKKOS_SETTINGS="${KOKKOS_SETTINGS} KOKKOS_USE_TPLS=${KOKKOS_USE_TPLS}"
 fi
 
 if [ ${#QTHREADS_PATH} -gt 0 ]; then

From 26c15140be2059151e57dda6e59b04b57a15cb1d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Tue, 22 Aug 2017 23:46:09 -0400
Subject: [PATCH 385/439] add USER-MESO files to .gitignore

---
 src/.gitignore | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)

diff --git a/src/.gitignore b/src/.gitignore
index 80166e260e..ff589bc701 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -60,6 +60,35 @@
 /intel_preprocess.h
 /intel_simd.h
 
+/atom_vec_edpd.cpp
+/atom_vec_edpd.h
+/atom_vec_mdpd.cpp
+/atom_vec_mdpd.h
+/atom_vec_tdpd.cpp
+/atom_vec_tdpd.h
+/compute_edpd_temp_atom.cpp
+/compute_edpd_temp_atom.h
+/compute_tdpd_cc_atom.cpp
+/compute_tdpd_cc_atom.h
+/fix_edpd_source.cpp
+/fix_edpd_source.h
+/fix_mvv_dpd.cpp
+/fix_mvv_dpd.h
+/fix_mvv_edpd.cpp
+/fix_mvv_edpd.h
+/fix_mvv_tdpd.cpp
+/fix_mvv_tdpd.h
+/fix_tdpd_source.cpp
+/fix_tdpd_source.h
+/pair_edpd.cpp
+/pair_edpd.h
+/pair_mdpd.cpp
+/pair_mdpd.h
+/pair_mdpd_rhosum.cpp
+/pair_mdpd_rhosum.h
+/pair_tdpd.cpp
+/pair_tdpd.h
+
 /compute_sna_atom.cpp
 /compute_sna_atom.h
 /compute_snad_atom.cpp

From 79d5ca669dcb22fc78108d97ff321045e2a54c43 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Tue, 22 Aug 2017 23:46:32 -0400
Subject: [PATCH 386/439] fix issues indicated by compiler warnings

---
 src/USER-MESO/atom_vec_edpd.cpp | 4 ++--
 src/USER-MESO/atom_vec_tdpd.cpp | 4 ++--
 src/USER-MESO/pair_tdpd.cpp     | 1 -
 3 files changed, 4 insertions(+), 5 deletions(-)

diff --git a/src/USER-MESO/atom_vec_edpd.cpp b/src/USER-MESO/atom_vec_edpd.cpp
index 635743cc9e..385e8fd426 100644
--- a/src/USER-MESO/atom_vec_edpd.cpp
+++ b/src/USER-MESO/atom_vec_edpd.cpp
@@ -136,7 +136,7 @@ void AtomVecEDPD::force_clear(int n, size_t nbytes)
 int AtomVecEDPD::pack_comm(int n, int *list, double *buf,
                              int pbc_flag, int *pbc)
 {
-  int i,j,k,m;
+  int i,j,m;
   double dx,dy,dz;
 
   m = 0;
@@ -182,7 +182,7 @@ int AtomVecEDPD::pack_comm(int n, int *list, double *buf,
 int AtomVecEDPD::pack_comm_vel(int n, int *list, double *buf,
                                  int pbc_flag, int *pbc)
 {
-  int i,j,k,m;
+  int i,j,m;
   double dx,dy,dz,dvx,dvy,dvz;
 
   m = 0;
diff --git a/src/USER-MESO/atom_vec_tdpd.cpp b/src/USER-MESO/atom_vec_tdpd.cpp
index ce9e492029..34f2b1a031 100644
--- a/src/USER-MESO/atom_vec_tdpd.cpp
+++ b/src/USER-MESO/atom_vec_tdpd.cpp
@@ -851,8 +851,8 @@ void AtomVecTDPD::write_data(FILE *fp, int n, double **buf)
             (int) ubuf(buf[i][5]).i,(int) ubuf(buf[i][6]).i,
             (int) ubuf(buf[i][7]).i);
     for(int k = 0; k < cc_species; k++)
-       fprintf(fp,TAGINT_FORMAT " %-1.16e",buf[i][8+k]);
-    fprintf(fp,TAGINT_FORMAT "\n");  
+       fprintf(fp," %-1.16e",buf[i][8+k]);
+    fprintf(fp,"\n");
   }
 }
 
diff --git a/src/USER-MESO/pair_tdpd.cpp b/src/USER-MESO/pair_tdpd.cpp
index 22c856ee3f..1f2bd4eb6c 100644
--- a/src/USER-MESO/pair_tdpd.cpp
+++ b/src/USER-MESO/pair_tdpd.cpp
@@ -91,7 +91,6 @@ PairTDPD::~PairTDPD()
 void PairTDPD::compute(int eflag, int vflag)
 {
   double evdwl = 0.0;
-  double fpair;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 

From b80752a40c564e70c5b7b91f5ddb610a8376409d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Wed, 23 Aug 2017 00:01:19 -0400
Subject: [PATCH 387/439] restore changes to read_data docs, that would have
 been lost due to merging an outdated version

---
 doc/src/read_data.txt | 48 +++++++++++++++++++++++++++----------------
 1 file changed, 30 insertions(+), 18 deletions(-)

diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt
index 747c3e752d..6000a80976 100644
--- a/doc/src/read_data.txt
+++ b/doc/src/read_data.txt
@@ -14,7 +14,7 @@ read_data file keyword args ... :pre
 
 file = name of data file to read in :ulb,l
 zero or more keyword/arg pairs may be appended :l
-keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {group} or {nocoeff} or {fix} :l
+keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/types} or {extra/angle/types} or {extra/dihedral/types} or {extra/improper/types} or {extra/bond/per/atom} or {extra/angle/per/atom} or {extra/dihedral/per/atom} or {extra/improper/per/atom} or {group} or {nocoeff} or {fix} :l
   {add} arg = {append} or {Nstart} or {merge}
     append = add new atoms with IDs appended to current IDs
     Nstart = add new atoms with IDs starting with Nstart
@@ -32,6 +32,11 @@ keyword = {add} or {offset} or {shift} or {extra/atom/types} or {extra/bond/type
   {extra/angle/types} arg = # of extra angle types
   {extra/dihedral/types} arg = # of extra dihedral types
   {extra/improper/types} arg = # of extra improper types
+  {extra/bond/per/atom} arg = leave space for this many new bonds per atom
+  {extra/angle/per/atom} arg = leave space for this many new angles per atom
+  {extra/dihedral/per/atom} arg = leave space for this many new dihedrals per atom
+  {extra/improper/per/atom} arg = leave space for this many new impropers per atom
+  {extra/special/per/atom} arg = leave space for extra 1-2,1-3,1-4 interactions per atom
   {group} args = groupID
     groupID = add atoms in data file to this group
   {nocoeff} = ignore force field parameters
@@ -57,7 +62,7 @@ simulation.  The file can be ASCII text or a gzipped text file
 atom coordinates; see the "read_restart"_read_restart.html and
 "create_atoms"_create_atoms.html commands for alternative methods.
 Also see the explanation of the "-restart command-line
-switch"_Section_start.html#start_7 which can convert a restart file to
+switch"_Section_start.html#start_6 which can convert a restart file to
 a data file.
 
 This command can be used multiple times to add new atoms and their
@@ -264,11 +269,11 @@ is different than the default.
 {angle types} = # of angle types in system
 {dihedral types} = # of dihedral types in system
 {improper types} = # of improper types in system
-{extra bond per atom} = leave space for this many new bonds per atom
-{extra angle per atom} = leave space for this many new angles per atom
-{extra dihedral per atom} = leave space for this many new dihedrals per atom
-{extra improper per atom} = leave space for this many new impropers per atom
-{extra special per atom} = leave space for this many new special bonds per atom
+{extra bond per atom} = leave space for this many new bonds per atom (deprecated, use extra/bond/per/atom keyword)
+{extra angle per atom} = leave space for this many new angles per atom (deprecated, use extra/angle/per/atom keyword)
+{extra dihedral per atom} = leave space for this many new dihedrals per atom (deprecated, use extra/dihedral/per/atom keyword)
+{extra improper per atom} = leave space for this many new impropers per atom (deprecated, use extra/improper/per/atom keyword)
+{extra special per atom} = leave space for this many new special bonds per atom (deprecated, use extra/special/per/atom keyword)
 {ellipsoids} = # of ellipsoids in system
 {lines} = # of line segments in system
 {triangles} = # of triangles in system
@@ -367,25 +372,32 @@ read_data command will generate an error in this case.
 The "extra bond per atom" setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
 the system when a simulation runs, e.g. by using the "fix
-bond/create"_fix_bond_create.html command.  This will pre-allocate
-space in LAMMPS data structures for storing the new bonds (angles,
+bond/create"_fix_bond_create.html command. Using this header flag
+is deprecated; please use the {extra/bond/per/atom} keyword (and
+correspondingly for angles, dihedrals and impropers) in the
+read_data command instead. Either will pre-allocate space in LAMMPS
+ data structures for storing the new bonds (angles,
 dihedrals, impropers).
 
 The "extra special per atom" setting is typically only needed if new
 bonds/angles/etc will be added to the system, e.g. by using the "fix
 bond/create"_fix_bond_create.html command.  Or if entire new molecules
-will be added to the system, e.g. by using the "fix
-deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands, which
-will have more special 1-2,1-3,1-4 neighbors than any other molecules
-defined in the data file.  Using this setting will pre-allocate space
-in the LAMMPS data structures for storing these neighbors.  See the
+will be added to the system, e.g. by using the
+"fix deposit"_fix_deposit.html or "fix pour"_fix_pour.html commands,
+which will have more special 1-2,1-3,1-4 neighbors than any other
+molecules defined in the data file.  Using this header flag is
+deprecated; please use the {extra/special/per/atom} keyword instead.
+Using this setting will pre-allocate space in the LAMMPS data
+structures for storing these neighbors.  See the
 "special_bonds"_special_bonds.html and "molecule"_molecule.html doc
 pages for more discussion of 1-2,1-3,1-4 neighbors.
 
-NOTE: All of the "extra" settings are only used if they appear in the
-first data file read; see the description of the {add} keyword above
-for reading multiple data files.  If they appear in later data files,
-they are ignored.
+NOTE: All of the "extra" settings are only applied in the first data
+file read and when no simulation box has yet been created; as soon as
+the simulation box is created (and read_data implies that), these
+settings are {locked} and cannot be changed anymore. Please see the
+description of the {add} keyword above for reading multiple data files.
+If they appear in later data files, they are ignored.
 
 The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
 only used with "atom_style ellipsoid or line or tri or

From cdfb1aa0437591029e6c71bb802119a267fa9f2d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Wed, 23 Aug 2017 00:39:52 -0400
Subject: [PATCH 388/439] make links unique, fix doc format warnings and add
 entries to administrative files

---
 doc/src/compute_edpd_temp_atom.txt |  5 +++--
 doc/src/compute_tdpd_cc_atom.txt   |  4 ++--
 doc/src/computes.txt               |  2 ++
 doc/src/fix_dpd_source.txt         |  8 ++++----
 doc/src/fix_mvv_dpd.txt            |  4 ++--
 doc/src/fixes.txt                  |  2 ++
 doc/src/lammps.book                |  6 +++++-
 doc/src/pair_dpd.txt               |  4 ++--
 doc/src/pair_snap.txt              | 14 ++++++--------
 doc/src/pairs.txt                  |  1 +
 doc/src/read_data.txt              |  7 +++----
 11 files changed, 32 insertions(+), 25 deletions(-)

diff --git a/doc/src/compute_edpd_temp_atom.txt b/doc/src/compute_edpd_temp_atom.txt
index 30f8c1043a..5b8c8ebd67 100644
--- a/doc/src/compute_edpd_temp_atom.txt
+++ b/doc/src/compute_edpd_temp_atom.txt
@@ -26,7 +26,8 @@ for each eDPD particle in a group.
 
 The temperature is a local temperature derived from the internal energy 
 of each eDPD particle based on the local equilibrium hypothesis.
-For more details please see "(Espanol1997)"_#Espanol1997 and "(Li2014)"_#Li2014.
+For more details please see "(Espanol1997)"_#Espanol1997 and
+"(Li2014)"_#Li2014a.
 
 [Output info:]
 
@@ -55,7 +56,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
 [(Espanol1997)] Espanol, Europhys Lett, 40(6): 631-636 (1997).  DOI:
 10.1209/epl/i1997-00515-8
 
-:link(Li2014)
+:link(Li2014a)
 [(Li2014)] Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265:
 113-127 (2014).  DOI: 10.1016/j.jcp.2014.02.003.
 
diff --git a/doc/src/compute_tdpd_cc_atom.txt b/doc/src/compute_tdpd_cc_atom.txt
index 58a49fa59f..a6a12dc52c 100644
--- a/doc/src/compute_tdpd_cc_atom.txt
+++ b/doc/src/compute_tdpd_cc_atom.txt
@@ -28,7 +28,7 @@ group.
 
 The chemical concentration of each species is defined as the number of
 molecules carried by a tDPD particle for dilute solution.  For more
-details see "(Li2015)"_#Li2015.
+details see "(Li2015)"_#Li2015a.
 
 [Output info:]
 
@@ -54,7 +54,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
 
 :line
 
-:link(Li2015)
+:link(Li2015a)
 [(Li2015)] Li, Yazdani, Tartakovsky, Karniadakis, J Chem Phys, 143:
 014101 (2015).  DOI: 10.1063/1.4923254
 
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index 5a6ca66c46..c443bfaba2 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -30,6 +30,7 @@ Computes :h1
    compute_displace_atom
    compute_dpd
    compute_dpd_atom
+   compute_edpd_temp_atom
    compute_erotate_asphere
    compute_erotate_rigid
    compute_erotate_sphere
@@ -95,6 +96,7 @@ Computes :h1
    compute_sna_atom
    compute_stress_atom
    compute_tally
+   compute_tdpd_cc_atom
    compute_temp
    compute_temp_asphere
    compute_temp_body
diff --git a/doc/src/fix_dpd_source.txt b/doc/src/fix_dpd_source.txt
index de035a94b4..b6decc657c 100644
--- a/doc/src/fix_dpd_source.txt
+++ b/doc/src/fix_dpd_source.txt
@@ -46,8 +46,8 @@ where the {source} is in units of mole/volume/time.
 
 This command can be used to give an additional heat/concentration
 source term to atoms in a simulation, such as for a simulation of a
-heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014)
-or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015), as
+heat conduction with a source term (see Fig.12 in "(Li2014)"_#Li2014b)
+or diffusion with a source term (see Fig.1 in "(Li2015)"_#Li2015b), as
 an analog of a periodic Poiseuille flow problem.
 
 If the {sphere} keyword is used, the {cx,cy,cz,radius} defines a
@@ -88,13 +88,13 @@ tdpd/cc/atom"_compute_tdpd_cc_atom.html
 
 :line
 
-:link(Li2014)
+:link(Li2014b)
 [(Li2014)] Z. Li, Y.-H. Tang, H. Lei, B. Caswell and G.E. Karniadakis,
 "Energy-conserving dissipative particle dynamics with
 temperature-dependent properties", J. Comput. Phys., 265: 113-127
 (2014). DOI: 10.1016/j.jcp.2014.02.003
 
-:link(Li2015)
+:link(Li2015b)
 [(Li2015)] Z. Li, A. Yazdani, A. Tartakovsky and G.E. Karniadakis,
 "Transport dissipative particle dynamics model for mesoscopic
 advection-diffusion-reaction problems", J. Chem. Phys., 143: 014101
diff --git a/doc/src/fix_mvv_dpd.txt b/doc/src/fix_mvv_dpd.txt
index 75e13744ea..3c1c1a7cba 100644
--- a/doc/src/fix_mvv_dpd.txt
+++ b/doc/src/fix_mvv_dpd.txt
@@ -48,7 +48,7 @@ case-by-case basis.  Specification of a {lambda} value is opttional.
 If specified, the setting must be from 0.0 to 1.0.  If not specified,
 a default value of 0.5 is used, which effectively reproduces the
 standard velocity-Verlet (VV) scheme.  For more details, see
-"Groot"_#Groot.
+"Groot"_#Groot2.
 
 Fix {mvv/dpd} updates the position and velocity of each atom.  It can
 be used with the "pair_style mdpd"_pair_meso.html command or other
@@ -91,7 +91,7 @@ The default value for the optional {lambda} parameter is 0.5.
 
 :line
 
-:link(Groot)
+:link(Groot2)
 [(Groot)] Groot and Warren, J Chem Phys, 107: 4423-4435 (1997).  DOI:
 10.1063/1.474784
 
diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt
index 3dc5e77e14..7000a66c51 100644
--- a/doc/src/fixes.txt
+++ b/doc/src/fixes.txt
@@ -33,6 +33,7 @@ Fixes :h1
    fix_drude
    fix_drude_transform
    fix_dpd_energy
+   fix_dpd_source
    fix_dt_reset
    fix_efield
    fix_ehex
@@ -71,6 +72,7 @@ Fixes :h1
    fix_move
    fix_mscg
    fix_msst
+   fix_mvv_dpd
    fix_neb
    fix_nh
    fix_nh_eff
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 76b6743657..37587937e7 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -156,6 +156,7 @@ fix_controller.html
 fix_deform.html
 fix_deposit.html
 fix_dpd_energy.html
+fix_dpd_source.html
 fix_drag.html
 fix_drude.html
 fix_drude_transform.html
@@ -197,6 +198,7 @@ fix_momentum.html
 fix_move.html
 fix_mscg.html
 fix_msst.html
+fix_mvv_dpd.html
 fix_neb.html
 fix_nh.html
 fix_nh_eff.html
@@ -315,6 +317,7 @@ compute_dipole_chunk.html
 compute_displace_atom.html
 compute_dpd.html
 compute_dpd_atom.html
+compute_edpd_temp_atom.html
 compute_erotate_asphere.html
 compute_erotate_rigid.html
 compute_erotate_sphere.html
@@ -380,6 +383,7 @@ compute_smd_vol.html
 compute_sna_atom.html
 compute_stress_atom.html
 compute_tally.html
+compute_tdpd_cc_atom.html
 compute_temp.html
 compute_temp_asphere.html
 compute_temp_body.html
@@ -457,6 +461,7 @@ pair_mdf.html
 pair_meam.html
 pair_meam_spline.html
 pair_meam_sw_spline.html
+pair_meso.html
 pair_mgpt.html
 pair_mie.html
 pair_momb.html
@@ -644,4 +649,3 @@ USER/atc/man_unfix_flux.html
 USER/atc/man_unfix_nodes.html
 USER/atc/man_write_atom_weights.html
 USER/atc/man_write_restart.html
-
diff --git a/doc/src/pair_dpd.txt b/doc/src/pair_dpd.txt
index 9dd204ad2d..8d194bb092 100644
--- a/doc/src/pair_dpd.txt
+++ b/doc/src/pair_dpd.txt
@@ -36,7 +36,7 @@ pair_coeff 1 1 1.0 1.0 :pre
 [Description:]
 
 Style {dpd} computes a force field for dissipative particle dynamics
-(DPD) following the exposition in "(Groot)"_#Groot.
+(DPD) following the exposition in "(Groot)"_#Groot1.
 
 Style {dpd/tstat} invokes a DPD thermostat on pairwise interactions,
 which is equivalent to the non-conservative portion of the DPD force
@@ -196,7 +196,7 @@ langevin"_fix_langevin.html, "pair_style srp"_pair_srp.html
 
 :line
 
-:link(Groot)
+:link(Groot1)
 [(Groot)] Groot and Warren, J Chem Phys, 107, 4423-35 (1997).
 
 :link(Afshar)
diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt
index fa90dc34e9..593765aa63 100644
--- a/doc/src/pair_snap.txt
+++ b/doc/src/pair_snap.txt
@@ -10,8 +10,7 @@ pair_style snap command :h3
 
 [Syntax:]
 
-pair_style snap
-:pre
+pair_style snap :pre
 
 [Examples:]
 
@@ -20,17 +19,16 @@ pair_coeff * * InP.snapcoeff In P InP.snapparam In In P P :pre
 
 [Description:]
 
-Pair style {snap} computes interactions
-using the spectral neighbor analysis potential (SNAP)
-"(Thompson)"_#Thompson20142. Like the GAP framework of Bartok et al.
-"(Bartok2010)"_#Bartok20102, "(Bartok2013)"_#Bartok2013
-which uses bispectrum components
+Pair style {snap} computes interactions using the spectral
+neighbor analysis potential (SNAP) "(Thompson)"_#Thompson20142.
+Like the GAP framework of Bartok et al. "(Bartok2010)"_#Bartok20102,
+"(Bartok2013)"_#Bartok2013 which uses bispectrum components
 to characterize the local neighborhood of each atom
 in a very general way. The mathematical definition of the
 bispectrum calculation used by SNAP is identical
 to that used by "compute sna/atom"_compute_sna_atom.html.
 In SNAP, the total energy is decomposed into a sum over
-atom energies. The energy of atom {i } is
+atom energies. The energy of atom {i} is
 expressed as a weighted sum over bispectrum components.
 
 :c,image(Eqs/pair_snap.jpg)
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 2c1b20f4d3..ec21b7a02e 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -58,6 +58,7 @@ Pair Styles :h1
    pair_meam
    pair_meam_spline
    pair_meam_sw_spline
+   pair_meso
    pair_mgpt
    pair_mie
    pair_momb
diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt
index 6000a80976..8c9aa02e22 100644
--- a/doc/src/read_data.txt
+++ b/doc/src/read_data.txt
@@ -374,10 +374,9 @@ needed if new bonds (angles, dihedrals, impropers) will be added to
 the system when a simulation runs, e.g. by using the "fix
 bond/create"_fix_bond_create.html command. Using this header flag
 is deprecated; please use the {extra/bond/per/atom} keyword (and
-correspondingly for angles, dihedrals and impropers) in the
-read_data command instead. Either will pre-allocate space in LAMMPS
- data structures for storing the new bonds (angles,
-dihedrals, impropers).
+correspondingly for angles, dihedrals and impropers) in the read_data
+command instead. Either will pre-allocate space in LAMMPS data
+structures for storing the new bonds (angles, dihedrals, impropers).
 
 The "extra special per atom" setting is typically only needed if new
 bonds/angles/etc will be added to the system, e.g. by using the "fix

From 57aafba7c3bdf188481634761b209b15d6c9d20e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer 
Date: Wed, 23 Aug 2017 07:54:05 -0400
Subject: [PATCH 389/439] remove old moltemplate version

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diff --git a/tools/moltemplate/LICENSE.TXT b/tools/moltemplate/LICENSE.TXT
deleted file mode 100644
index 73eec32380..0000000000
--- a/tools/moltemplate/LICENSE.TXT
+++ /dev/null
@@ -1,28 +0,0 @@
-
-Author: Andrew Jewett, Shea Group, http://www.chem.ucsb.edu/~sheagroup/
-Copyright (c) 2014, Regents of the University of California
-All rights reserved.
-Redistribution and use in source and binary forms, with or without 
-modification, are permitted provided that the following conditions are met:
-
-  * Redistributions of source code must retain the above copyright notice, 
-    this list of conditions and the following disclaimer.
-  * Redistributions in binary form must reproduce the above copyright notice, 
-    this list of conditions and the following disclaimer in the documentation 
-    and/or other materials provided with the distribution.
-  * Neither the name of the University of California, Santa Barbara nor the 
-    names of its contributors may be used to endorse or promote products 
-    derived from this software without specific prior written permission.
-
-THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 
-AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 
-IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE 
-ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE 
-LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR 
-CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF 
-SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS 
-INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN 
-CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) 
-ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF 
-THE POSSIBILITY OF SUCH DAMAGE.
-
diff --git a/tools/moltemplate/README.TXT b/tools/moltemplate/README.TXT
deleted file mode 100644
index 773464d01b..0000000000
--- a/tools/moltemplate/README.TXT
+++ /dev/null
@@ -1,61 +0,0 @@
-   --  Description:  --
-
-Moltemplate is a cross-platform text-based molecule builder for LAMMPS. 
-
-   --  Typical usage:  --
-
-moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd]  system.lt
-
-   --  Web page:  --
-
-Documentation, examples, and supporting code can be downloaded at:
-
-    http://www.moltemplate.org
-The most up-to-date version of moltemplate can be downloaded here.
-(After download, you can unpack the archive using:
-    tar xzf moltemplate_2012-3-31.tar.gz
-The date will vary from version to version.)
-
-----------------------------------------------------
-----------  INSTALLATION INSTRUCTIONS:  ------------
-----------------------------------------------------
-
-This directory should contain two folders:
-    src/       <-- location of all python and bash scripts
-    common/    <-- location of shared force fields and molecules 
-
-The ``moltemplate.sh'' script and the python scripts that it invokes are 
-located in the ``src/'' subdirectory.  You should update your PATH environment 
-variable to include this directory.  
-
-If you do not know what a PATH environment variable is, read:
-    http://www.linfo.org/path_env_var.html
-(I receive this question often.)
-
-It is also a good idea to set your MOLTEMPLATE_PATH environment variable to 
-point to the ``common/'' subdirectory.
-(Force fields and commonly used molecules will eventually be located here.)
-
-   --  Installation example ---
-
-Suppose the directory with this README.TXT file is located at ~/moltemplate.
-
-If you use the bash shell, typically you would edit your 
-~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines:
-    export PATH="$PATH:$HOME/moltemplate/src"
-    export MOLTEMPLATE_PATH="$HOME/moltemplate/common"
-If you use the tcsh shell, typically you would edit your 
-~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines:
-    setenv PATH "$PATH:$HOME/moltemplate/src"
-    setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common"
-
-   --  Requirements:  --
-
-Moltemplate requires the Bourne-shell, and a recent version of python 
-(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a 
-suitable shell environment has been installed).
-
-   --  License:  --
-
-Moltemplate is available under the terms of the open-source 3-clause BSD 
-license.  (See LICENSE.TXT.)
diff --git a/tools/moltemplate/examples/README.TXT b/tools/moltemplate/examples/README.TXT
deleted file mode 100644
index e3602541c7..0000000000
--- a/tools/moltemplate/examples/README.TXT
+++ /dev/null
@@ -1,24 +0,0 @@
-These are examples for the "moltemplate" molecule builder for LAMMPS.
-http://www.moltemplate.org
-
-Each directory contains one or more examples.
-
-Each example directory contains:
-
-   images/              This folder has pictures of the molecules in the system
-   moltemplate_files/   This folder contains LT files and other auxiliary files
-   README_setup.sh      Instructions for how to use moltemplate (executable)
-   README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD
-
-     ...and one or more LAMMPS input scripts with names like
-
-   run.in.min
-   run.in.npt
-   run.in.nvt         
-                      
-You can run these scripts using
-      lmp_linux -i run.in.npt
-(The name of your lammps binary, "lmp_linux" in this example, may vary. 
- Sometimes, these scripts must be run in a certain order.  For example
- it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt.  The README_run.sh file in each subdirectory
- specifies indicates the order.  These files have not been optimized.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT
deleted file mode 100644
index 33eeddda6e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT
+++ /dev/null
@@ -1,28 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "MANYBODY" package.
-#    As of 2012-9, it is included by default, but this may change in the future.
-#    If lammps complains of a missing pair style enter "make yes-MANYBODY"
-#    into the shell before compiling lammps.  For details see:
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-This is a relatively complex example containing two different types of
-molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles.
-
-The cyclododecane molecule uses the 
-TraPPE force field for hydrocarbon chains.  
-The parameters for the TraPPE force field are
-in a file named "trappe1998.lt" which should be
-located in the MOLTEMPLATE_PATH.
-(See moltemplate installation instructions.)
-
-The water solvent is implemented using the 3-body single-particle 
-coarse-grained "mW" water model:
-Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh
deleted file mode 100755
index 68acee49b9..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, system.in.sw
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh
deleted file mode 100755
index cb4d908984..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
-
-  # Here we just want to make sure that the "mW" atom type is assigned to 
-  # number "1".  It should be by default, so usually you can leave out 
-  #    -a "@atom:/WatMW/mW 1".
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg
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S!XyHc5dRnOduQnGkNyWiTk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5}
-    pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg
deleted file mode 100644
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z&u@OEfM@V@V0NKTk4x&FF_=jT{`R7dWph=^ISX0NT3x#L&_q!7nKTk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh
deleted file mode 100755
index a5157b7106..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh
+++ /dev/null
@@ -1,6 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data. 
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
deleted file mode 100644
index c2c01a8eee..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt
+++ /dev/null
@@ -1,139 +0,0 @@
-# The "2beadFF" is a force-field environment object containing 
-# force-field data, atomic masses, and bond rules.
-# Later, when we define molecules (such as "H" and "P"), we can inherit
-# atom types and bond-rules from this force-field.  This will automatically
-# assign bonds and angular interactions according to atom (and bond) type.
-# (You can also assign charge by atom type.  However in this example I assigned
-#  charge to each atom manually (not by type).  The OPLSAA examples in the 
-#  "all_atoms" directory demonstrate how to assign charge by atom type.)
-
-
-
-2beadFF {
-
-  # There are 3 atom types:
-
-  write_once("Data Masses") {
-    @atom:CA   13.0
-    @atom:HR   50.0
-    @atom:PR   50.0
-  }
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 )
-  #
-  # Hydrophobic side-chain (R) atoms are attractive (large epsilon parameter).
-  # Polar side-chains and backbone atoms are not attractive (small epsilon).
-  #
-  #                 i        j       pairstylename   eps sig
-  #
-  write_once("In Settings") {
-    pair_coeff  @atom:CA  @atom:CA   lj/cut         0.10 2.0
-    pair_coeff  @atom:HR  @atom:HR   lj/cut         2.50 3.6
-    pair_coeff  @atom:PR  @atom:PR   lj/cut         0.10 3.6
-  }
-
-  # (By default, interactions between different AtomTypes use "arithmetic"rules:
-  #     eps_ij=sqrt(eps_ii*eps_ij)      and      sig_ij=0.5*(sig_ii+sig_jj)
-  #  Look for the line containing "pair_modify mix arithmetic" below...)
-
-  # Optional: Assign bond types @bond:Backbone or @bond:Sidechain
-  #           according to atom type.  (This can be overridden.)
-
-  write_once("Data Bonds By Type") {
-    @bond:Backbone   @atom:CA @atom:CA
-    @bond:Sidechain  @atom:CA @atom:HR
-    @bond:Sidechain  @atom:CA @atom:PR
-  }
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:Sidechain  harmonic    30.0   3.4
-    bond_coeff     @bond:Backbone   harmonic    30.0   3.7
-  }
-
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type      atomType1 atomType2 atomType3
-
-  write_once("Data Angles By Type") {
-    @angle:Backbone  @atom:CA @atom:CA  @atom:CA
-    @angle:Sidechain @atom:CA @atom:CA  @atom:*R  # Note: "*R" <--> "HR" or "PR"
-  }
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:CCCC @atom:CA  @atom:CA @atom:CA @atom:CA
-    @dihedral:RCCR @atom:*R  @atom:CA @atom:CA @atom:*R  #"*R" <--> "HR" or "PR"
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:Backbone   harmonic   30.00  114
-    angle_coeff @angle:Sidechain  harmonic   30.00  123
-  }
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is 
-  # dihedral_coeff dihedralType dihedralstylename  K  n   d  w  (ignore "w")
-
-  write_once("In Settings") {
-    dihedral_coeff  @dihedral:CCCC   charmm      -0.5 1 -180 0.0
-    dihedral_coeff  @dihedral:RCCR   charmm      -1.5 1 -180 0.0
-  } # write_once("In Settings") 
-
-
-  # LAMMPS supports a large number of force-field styles.  We must select
-  # which ones we need.  This information belongs in the "In Init" section.
-  # (Hybrid styles used for portability. These choices can be overridden later.)
-
-  write_once("In Init") {
-    # -- Default styles for "2bead" --
-    # (Hybrid force fields were not necessary but are used for portability.)
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style      hybrid lj/cut 11.0
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 11.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 9.0 11.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 0.0
-  }
-
-
-}  # 2beadFF
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt
deleted file mode 100644
index 98aece5b8f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt
+++ /dev/null
@@ -1,86 +0,0 @@
-#   In this example, we define two types of molecules: "H" and "P",
-#   both containing two atoms, whose ids (names) are "ca" and "r",
-#   and whose atom-types vary.
-#
-#             "H" molecules:          "P" molecules:
-#
-#                @HR                     @PR
-#                 |                       |
-#                @CA                     @CA
-#
-#   Eventually, we will connect multiple "H" and "P" molecules
-#   together to form a polymer, as shown below:
-#
-#                    @HR         @HR       
-#                     |           |        
-#                   _@CA_       _@CA_      
-#       ...  -.@CA-'     `-@CA-'     `  ... 
-#               |          |               
-#              @PR         @PR              
-#
-#   The "H" and "P" molecules both share the same type of
-#   backbone atom ("CA"), but have their own custom "r" 
-#   sidechain atoms with different properties:
-#   The "HR" atoms belonging to "H" molecules are attracted to each other.
-#   The "PR" atoms in "P" molecules are not.
-
-
-
-
-
-import "forcefield.lt"   # defines "2beadFF"
-
-
-
-
-
-# Define the "H" monomer type  ("H" <--> "hydrophobic")
-
-H inherits 2beadFF {
-  # atom-id(name)  mol-id   atom-type  charge  x     y        z
-  write("Data Atoms") {
-    $atom:ca      $mol:...  @atom:CA    0.0  0.000  1.0000   0.0000000
-    $atom:r       $mol:...  @atom:HR    0.0  0.000  4.4000   0.0000000
-  }
-
-  write("Data Bond List") {
-    $bond:cr $atom:ca $atom:r
-  }
-
-  # This will look up the bond-parameters according to atom type.
-  # Use "Data Bonds" instead if you prefer to assign the bond type manually:
-  # write("Data Bonds") {
-  #  $bond:cr @bond:Sidechain $atom:ca $atom:r
-  # }
-
-}
-
-
-
-# Define the "P" monomer type  ("P" <--> "polar")
-
-P inherits 2beadFF {
-
-  # atom-id(name)  mol-id   atom-type  charge  x     y        z
-  write("Data Atoms") {
-    $atom:ca      $mol:...  @atom:CA    0.0  0.000  1.0000   0.0000000
-    $atom:r       $mol:...  @atom:PR    0.0  0.000  4.4000   0.0000000
-  }
-
-  write("Data Bond List") {
-    $bond:CR $atom:ca $atom:r
-  }
-
-  # This will look up the bond-parameters according to atom type.
-  # Use "Data Bonds" instead if you prefer to assign the bond type manually:
-  # write("Data Bonds") {
-  #  $bond:cr @bond:Sidechain $atom:ca $atom:r
-  # }
-
-}
-
-
-
-#  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-#        be a part of a larger molecule, and (if so) to use the larger
-#        molecule's id number as it's own.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt
deleted file mode 100644
index 5be93322d8..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-
-import "monomers.lt"   # This defines the monomer types named "H" and "P"
-
-
-
-Polymer {
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-                     # (The "Data Atoms" in H and P must use "$mol:..." notation.)
-
-  # This causes mon1,mon2,mon3,...,mon14 to share the same molecule counter
-  # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks
-  # for a counter of that type in a parent molecule or earlier ancestor.
-
-
-  # A polymer of alternating "H" and "P" monomers:
-
-  mon1 = new P
-  mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0)
-  mon3 = new H.rot(  0.0, 1,0,0).move(6.4,0,0)
-  mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0)
-  mon5 = new H.rot(  0.0, 1,0,0).move(12.8,0,0)
-  mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0)
-  mon7 = new P.rot(  0.0, 1,0,0).move(19.2,0,0)
-  mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0)
-  mon9 = new P.rot(  0.0, 1,0,0).move(25.6,0,0)
-  mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0)
-  mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0)
-  mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0)
-  mon13 = new P.rot(  0.0, 1,0,0).move(38.4,0,0)
-  mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0)
-
-
-  # Now, link the monomers together this way:
-  write("Data Bond List") {
-    $bond:backbone1  $atom:mon1/ca   $atom:mon2/ca
-    $bond:backbone2  $atom:mon2/ca   $atom:mon3/ca
-    $bond:backbone3  $atom:mon3/ca   $atom:mon4/ca
-    $bond:backbone4  $atom:mon4/ca   $atom:mon5/ca
-    $bond:backbone5  $atom:mon5/ca   $atom:mon6/ca
-    $bond:backbone6  $atom:mon6/ca   $atom:mon7/ca
-    $bond:backbone7  $atom:mon7/ca   $atom:mon8/ca
-    $bond:backbone8  $atom:mon8/ca   $atom:mon9/ca
-    $bond:backbone9  $atom:mon9/ca   $atom:mon10/ca
-    $bond:backbone10  $atom:mon10/ca   $atom:mon11/ca
-    $bond:backbone11  $atom:mon11/ca   $atom:mon12/ca
-    $bond:backbone12  $atom:mon12/ca   $atom:mon13/ca
-    $bond:backbone13  $atom:mon13/ca   $atom:mon14/ca
-  }
-
-
-  # Use "Data Bonds" instead if you prefer to assign the bond types manually:
-  # write("Data Bonds") {
-  #  $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca
-  #  $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca
-  #       :               :              :             :
-  # }
-
-} # Polymer
-
-
-
-# Angle, dihedral and improper interactions between monomers will be generated
-# automatically according to the instructions in the "force_field.lt" file.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt
deleted file mode 100644
index e3d8317aa0..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt
+++ /dev/null
@@ -1,36 +0,0 @@
-import "polymer.lt"
-
-
-# Specify the periodic boundary conditions:
-write_once("Data Boundary") {
-  0 180.0 xlo xhi
-  0 180.0 ylo yhi
-  0 180.0 zlo zhi
-}
-
-
-# Create 27 polymers (=3x3x3) in a rectangular grid
-
-polymers = new Polymer [3].move(60.0, 0, 0)
-                       [3].move(0, 60.0, 0)
-                       [3].move(0, 0, 60.0)
-
-
-
-
-
-
-
-
-# ----- everything below is optional: -----
-# Shift some of the polymers in the Z direction by a distance of 20.0
-
-polymers[1][*][*].move(0,0,20)
-
-# We applied this move command to all the 
-# polymers in the middle slab (with constant X).
-# More examples of applying the "move" command:
-
-polymers[*][1][*].move(20,0,0)
-polymers[*][*][1].move(0,20,0)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt
deleted file mode 100644
index 35488d6590..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt
+++ /dev/null
@@ -1,32 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        2.0
-dump            1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 300.0 300.0 5000.0 48279
-fix fxnve all nve
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          2500  # time interval for printing out "thermo" data
-
-run		20000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT
deleted file mode 100644
index 15638c1536..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT
+++ /dev/null
@@ -1,19 +0,0 @@
-This is an example of how to build a polymer out of randomly-chosen monomers.
-In this case, monomers will be chosen at random from two types 
-(denoted "2bead" and "3bead", although you can have as many types as you like).
-You can also constrain the end-caps to be a particular type (eg "3bead").
-
-The properties of the bonds connecting monomers (ie length, rigidity) will
-be automatically determined, depending on the type of monomers at that location
-in the polymer. The same is true for the 3-body angle, and 4-body dihedral 
-interactions.
-
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh
deleted file mode 100755
index 9343d763f7..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh
+++ /dev/null
@@ -1,14 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.nvt
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh
deleted file mode 100755
index acc5fbbaad..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg
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-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt
deleted file mode 100644
index a8a35339f5..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt
+++ /dev/null
@@ -1,111 +0,0 @@
-  # ----------------------------------------------------------------------
-  # --   General comment:                                               --
-  # -- The write() and write_once() commands create and append text to  --
-  # -- files (replacing variables beginning with @ or $ with counters.) --
-  # -- File names beginning with "In " or "Data " are special.          --
-  # -- They will be pasted into the LAMMPS input script and             --
-  # -- data files which are generated by moltemplate.  The syntax       --
-  # -- of these files is exactly the same as the syntax from the        --
-  # -- corresponding sections of a LAMMPS input script or data file.    --
-  # ----------------------------------------------------------------------
-
-
-Monomer {
-
-  # atom-id  mol-id   atom-type  charge  x      y        z
-
-  write("Data Atoms") {
-    $atom:CA $mol:... @atom:CA    0.0   0.000  0.4000  0.00000
-    $atom:R1 $mol:... @atom:R     0.0   0.000  1.000   1.000
-    $atom:R2 $mol:... @atom:R     0.0   0.000  1.000  -1.000
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:CA   13.0
-    @atom:R    50.0
-  }
-
-  #        atom-type   atom-type   epsilon sigma
-
-  write_once("In Settings") {
-    pair_coeff @atom:CA @atom:CA    0.05   2.0
-    pair_coeff @atom:R  @atom:R     0.50   2.0
-  }
-
-  # bond-id   bond-type        atom-id1  atom-id2
-
-  write("Data Bonds") {
-    $bond:CR1  @bond:sidechain  $atom:CA  $atom:R1
-    $bond:CR2  @bond:sidechain  $atom:CA  $atom:R2
-  }
-
-  write_once("In Settings") {
-    #           bond-type          k     r0
-    bond_coeff  @bond:sidechain   30.0   1.2
-    bond_coeff  @bond:bb          30.0   2.0    # "bb" shorthand for "backbone"
-  }
-
-  # For a compound molecule consisting of smaller building blocks (such as a
-  # polymer built from monomers), it is tedious to explicitly list all of the
-  # angles, dihedrals in the entire molecule.  Instead, you can define rules
-  # for automatically generating all the angular interactions between bonded 
-  # atoms according to their connectivity and the atom/bond type.
-  # Later, when you connect multiple monomers together to form a polymer, 
-  # appropriate bond-angle forces will be applied to these atoms automatically
-  # (as well as dihedral and improper forces, if defined).
-
-  #  Rules for determining 3 and 4-body bonded interactions by type
-
-  # angle-type       atomType1 atomType2 atomType3  bondType1 bondType2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone  @atom:CA @atom:CA @atom:CA   @bond:*   @bond:*
-    @angle:sidechain @atom:CA @atom:CA @atom:R    @bond:*   @bond:*
-    @angle:RCR       @atom:R  @atom:CA @atom:R    @bond:*   @bond:*
-  }
-
-  # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer.
-  #  The other angular interactions are between atoms in neighboring monomers.)
-
-
-  # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:*
-  }
-
-  # Parameters for these new angular interactions must be defined. (I recommend 
-  # putting all force-field parameters (coeffs) in the "In Settings" section.)
-
-  write_once("In Settings") {
-    #            angle-type         k    theta0
-    angle_coeff  @angle:backbone   50.00  160
-    angle_coeff  @angle:sidechain  50.00  120
-    angle_coeff  @angle:RCR        50.00  120
-    #                  dihedral-type      K1      K2      K3      K4
-    dihedral_coeff  @dihedral:backbn  1.411036 -0.271016 3.145034 0.0
-  }
-
-} # Monomer
-
-
-
-
-
-
-# -------------------------------------------------------------------------
-#                            Heteropolymers:
-#
-# There is a similar example for heteropolymers which is distributed online
-# bundled with the moltemplate software.  It is named "2bead_heteropolymer",
-# and it demonstrates how to share backbone (CA) atoms, bonds and angles
-# (so that you don't have to define them seperately for each type of monomer).
-# -------------------------------------------------------------------------
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt
deleted file mode 100644
index 31a36d07ce..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "monomer.lt"
-
-Polymer {
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-                     # (The "Data Atoms" in Monomer must use "$mol:..." notation.)
-
-  # Make a chain of monomers
-  monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0)
-
-
-  # Now, link the monomers together this way:
-  write("Data Bonds") {
-    $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA
-    $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA
-    $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA
-    $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA
-    $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA
-    $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA
-    $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA
-    $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA
-    $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA
-    $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA
-    $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA
-  }
-
-} # Polymer
-
-
-
-# Angle, dihedral and improper interactions will be generated
-# automatically according to the instructions in "monomer.lt"
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt
deleted file mode 100644
index 1073a58a14..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt
+++ /dev/null
@@ -1,23 +0,0 @@
-###################### SOLVENT #########################
-
-import "solvent_single.lt"
-
-# Fill the simulation box with a solvent.
-# In this example, the solvent is made of many 
-# copies of "MoleculeA" (which has only one atom).
-
-solvent = new MoleculeA [12].move(3.0,0,0)
-                        [12].move(0,3.0,0)
-                        [12].move(0,0,3.0)
-
-# To start with a reasonable conformation, it's a good idea to delete the 
-# solvent where the walls or the polymer is going to be. Here we do it manually:
-
-delete solvent[*][*][2]          # <-- 1st wall will go here
-delete solvent[*][*][8]          # <-- 2nd wall will go here
-delete solvent[6-7][0-8][5-6]    # <-- polymer will go here
-
-# Alternate notation:
-#  [a:b] notation also works, however the "b" is a strict upper bound...
-#  ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]"
-#  [a*b] notation also works, and is equivalent to [a-b]
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt
deleted file mode 100644
index 8057e3c6fc..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt
+++ /dev/null
@@ -1,22 +0,0 @@
-# The two files "solvent_single.lt" and "wall_single.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have a similar size (the have the same sigma parameter).
-
-
-MoleculeA {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:a $mol:. @atom:a  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:a 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:a @atom:a  0.60  3.0   7.5    #<--attractive
-    group groupA type @atom:a  #(Atoms of this type belong to the "A" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt
deleted file mode 100644
index 0ed2727108..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt
+++ /dev/null
@@ -1,57 +0,0 @@
-
-# LAMMPS supports a large number of force-field styles. We must select
-# which ones we need. This information belongs in the "In Init" section (and
-# (you can specify it anywhere in your LT files, multiple times if you like).
-# If different molecules use different force-field styles, you can use hybrid
-# styles.  (In this example the molecules share the same pair_style.)
-
-write_once("In Init") {
-  units           real
-  atom_style      full
-  bond_style      harmonic
-  angle_style     harmonic
-  dihedral_style  opls
-  pair_style      lj/cut 9.0
-  # If you have charged molecules immersed in a salty implicit
-  # solvent, you might try something like this this instead:
-  #    pair_style      lj/cut/coul/debye 0.1 9.0
-  pair_modify     mix arithmetic
-  dielectric      80.0
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-
-write_once("Data Boundary") {
-  0.0 36.0 xlo xhi
-  0.0 36.0 ylo yhi
-  -18.0 18.0 zlo zhi
-}
-
-
-import "solvent.lt"
-
-import "walls.lt"
-
-import "polymer.lt"
-
-polymer = new Polymer
-polymer.rot(-90.0, 0,0,1)    # rotate it -90 degrees around the Y axis
-polymer.move(19.5,22.5,16.5) # move it near the openning of the hole
-
-
-
-####################### Notes: #########################
-#
-# In this example we deleted solvent and wall molecule objects.
-# You can also delete a monomer inside the polymer.  To do that use:
-#   delete polymer/monomers[6]
-# You can also delete individual atoms, bonds, angles, dihedrals, & impropers
-# from existing molecules.  For example to delete an atom in the middle 
-# of the polymer try this.  (Bonds and other interactions will also be removed.)
-#   delete polymer/monomers[6]/CA
-# To delete a bond, try this
-#   delete polymer/bb6
-# Note: This will not delete the angular interactions if they were explicitly
-#       defined (ie, using "Data Angles" instead of "Data Angles By Type").
-#       Delete explicit angle, dihedral, and improper interactions manually.
-# Note: In both cases the two molecule fragments will keep the same mol counter.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt
deleted file mode 100644
index 79275a06b4..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-# The two files "solvent_single.lt" and "wall_single.lt" 
-# define two very simple molecules containing one atom each.
-# Both atoms have a similar size (the have the same sigma parameter).
-
-MoleculeB {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom:b $mol:. @atom:b  0.0  0.0 0.0 0.0
-  }
-  write_once("Data Masses") {
-    @atom:b 10.0
-  }
-  write_once("In Settings") {
-    #            i     j     epsilon sigma cutoff
-    pair_coeff @atom:b @atom:b  0.05  3.0   7.5    #<--repulsive (approximately)
-    group groupB type @atom:b  #(Atoms of this type belong to the "B" group)
-  }
-
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt
deleted file mode 100644
index dcccac941e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt
+++ /dev/null
@@ -1,23 +0,0 @@
-####################### WALLS ##########################
-
-import "wall_single.lt"
-
-# Create a wall at position z=6.0    (6.0 = 2*3.0)
-
-wall1 = new MoleculeB [12].move(3.0, 0, 0)
-                      [12].move(0, 3.0, 0)
-
-wall1[*][*].move(0,0,6.0)
-
-# Create a second wall at position z=24.0   (24.0 = 8*3.0)
-
-wall2 = new MoleculeB [12].move(3.0, 0, 0)
-                      [12].move(0, 3.0, 0)
-
-wall2[*][*].move(0,0,24.0)
-
-# Now delete some of the molecules in "wall2" to create a hole.
-
-delete wall2[6-7][6-9]
-delete wall2[5-8][7-8]
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt
deleted file mode 100644
index 0b58a8e1b0..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt
+++ /dev/null
@@ -1,120 +0,0 @@
-# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.
-# (This simulation may fail.
-#  However the "run.in.nvt" example in this directory should work.)
-#
-#        Requirements:
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
-# The use of fix rigid is controversial.  This method is demonstrated below.
-
-# ------------------------------- Initialization Section --------------------
-
-include system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# Only the groupB atoms are immobile.
-group mobile subtract all groupB
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the wall atoms during minimization.
-# Instead, we can use langevin dynamics with a fast
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          200  # time interval for printing out "thermo" data
-
-
-# ------------------------- NPT ---------------------------
-
-
-#  ------ QUESTIONABLE (see below): ------
-
-fix Ffreezestuff groupB rigid single force * off off off torque * off off off
-
-# Comment:
-# The use of "fix rigid" to immobilize an object is somewhat controversial.
-# Feel free to omit it.
-# (Neither Trung or Steve Plimpton use fix rigid for immobilizing 
-#  molecules, but I noticed that at NPT, it does a better job of maintaining 
-#  the correct volume.  However "fix rigid" has changed since then (2011), 
-#  so this may no longer be true.  Please use this example with caution.)
-
-
-
-# Thermostat+Barostat
-# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction
-
-fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0
-
-#  ----------------------------------------
-
-# The next two lines recalculate the temperature using
-# only the mobile degrees of freedom (ie. water atom velocities):
-
-compute tempMobile mobile temp
-compute pressMobile all pressure tempMobile
-
-thermo_style custom step c_tempMobile c_pressMobile temp press vol
-
-fix_modify fxMoveStuff temp tempMobile
-
-reset_timestep 0
-
-timestep 0.5
-
-run    100000
-
-timestep 1.0
-
-run    100000
-
-
-write_data  system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
-
-
-
-
-
-
-# ----- Comment: Avoid using fix rigid/npt on large single rigid objects -----
-#
-# Use of the following is not recommended:
-#
-# fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile
-# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction)
-#
-# In my experience, the system becomes unstable when applying "fix rigid/npt"
-# to the immobile atoms, while also applying "fix npt" on the solvent atoms.
-# (It is probably a bad idea to use two barostats simultaneously.)
-# ----------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt
deleted file mode 100644
index c483d0b9ab..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt
+++ /dev/null
@@ -1,53 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (See README_setup.sh for details)
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Use "neigh_modify" to turn off calculation of interactions between immobilized
-# atoms. (Note: The "groupB" group was defined in the file "system.insettings")
-neigh_modify exclude group groupB groupB
-
-# -- Run Section --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal vol epair ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-
-# Optional: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms. (Note: This is not optional under NPT conditions.)
-neigh_modify exclude group groupB groupB
-
-# Only the groupB atoms are immobile.
-group mobile subtract all groupB
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-
-# Integrate the equations of motion:
-fix fMoveStuff mobile nvt temp 300.0 300.0 100.0
-fix_modify fMoveStuff temp tempMobile
-
-
-run		100000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt
deleted file mode 100644
index 03fb40b167..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt
+++ /dev/null
@@ -1,48 +0,0 @@
-This is an implementation of the "two-stage" model used by Maxim Imakaev
-in the Naumova et Al 2013 Science paper on metaphase chromatin.
-(Download the supplemental materials section and scroll down to the section:
- "Two-stage process: linear compaction - axial compression")
-
----- SMALL MODIFICATION ----
-
-Unlike that study, I did not use "softened" Lennard-Jones potentials
-(which allow the chains to pass through each other).
-
---- Why use moltemplate? ---
-
-Honestly, you don't need to use moltemplate to build this polymer.
-It is almost counter-productive to use moltemplate to build this kind of
-polymer because it is so simple.  (The polymer has only 1 bead per atom.
-It just makes it more complicated to introduce all these extra 
-files including monomer.lt, condensin.lt and system.lt, especially considering
-that system.lt is a complex file which is generated by a separate script.)
-
-However building the sytem using moltemplate may pay off if you
-replace each point-like monomer with a multi-atom molecule later on.
-(Right now, using moltemplate to build this system is sort of overkill.
- I'll post an example of building more complex models of chromatin eventually.)
-
-Anyway, the two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
-
----- 10-nm fiber model: ----
-
-For the 10nm model, 
-    n=128000, 
-    L=200, 
-    U(alpha)=5*(1 - cos(alpha))
-    bond_length=1.0     (=10nm)
-    sigma=1.0 (particle radius = 10nm)
-
----- 30-nm fiber model: ----
-
-"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
-
-I interpret this to mean that, for the 30nm model, 
-    n=128000/4.25~=30117   (however I rounded up to 32768=2^15)
-    L=200/4.25~=47         (however I rounded up to 51)
-    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
-
-To increase the volume by a factor o 4.25, I increase both the diameter of each
-bead (the "sigma" parameter), and the bond-lengths connecting them from 
-1.0 (corresponding to 10nm) to 4.25^(1/3)~=1.6198 (corresponding to 16.198nm).
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
deleted file mode 100644
index 38ad9c1c06..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt
+++ /dev/null
@@ -1,29 +0,0 @@
----------------
-The average diameter of a mammalian cell nucleus is is 6 micrometers (μm),
-which occupies about 10% of the total cell volume.
-
-(See "Molecular Biology of the Cell, Chapter 4, pages 191–234 (4th ed.)", by
- Bruce Alberts, Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts, Peter Walter, 2002)
-
-... of that, 25% of it is occupied by the nucleolus
-http://en.wikipedia.org/wiki/Nucleolus
-("citation needed")
----------------
-
-From the supplemental material for the original HiC paper
-(Lieberman-Aiden et al., Science 2009)
-
-Appendix 1.
-   Estimate of the Volume Fraction of Chromatin in Human Cells
-In the simulations we sought to obtain an ensemble of structures that, in their statistical properties, resemble some of the features of chromatin arrangement in the cell.  Below we demonstrate that chromatin occupies a significant fraction of cell volume, a property that we reproduced in simulations. Taking the nuclear diameter of a tissue culture cell to be 5-10um, and assuming close to a spherical shape we obtain the volume in the range 50-500 um^3, with a (geometric) mean of ~160 um^3. If we assume that the chromatin is built of DNA wrapped around nucleosomes, then we have 6x10^9bp/200bp=3x10^7 nucleosomes. Each may be approximated as a cylinder ~10nm in diameter and ~5nm in height, suggesting a volume of about 500nm3 each. The linker DNA after each nucleosome is about 50bps long, suggesting a volume of about 50*0.34nm*3.14*1nm^2=50nm^3. Thus the total volume of chromatin = 550x3x10^7 =16 um^3, or ~10% (3-23%) of the nuclear volume. This strikingly large volume fraction is itself a significant underestimate, since we ignored, among other things, all other DNA-bound proteins. Note that any further packing or localization of chromatin inside the nucleus will increase local density.
----- This next section mostly only justifies why they   ----
----- they did not stop the simulation when the globules ----
----- were fully crumpled (ie with uniform density)      ----
-   In our simulations, the radius of the final crumpled globule was R≈12.5 and the volume V≈8000 cubic units. The total volume of the 4000 monomers, 1 unit in diameters each, is V≈2000. This implies a volume fraction of about 25%, which is consistent with the volume fraction estimated above.
- ----  ----
-
-Appendix 2.
-   Monomer length in base pairs
-Each monomer of the chain corresponds to a fragment of chromatin that equals the Kuhn length of the chromatin fiber, i.e. approximately twice the persistence length of the fiber. Although the persistence length of the chromatin fiber is unknown it can be estimated using the following arguments. DNA is packed into nucleosomes, where 150 bps are wrapped around the histone core and do not contribute to flexibility of the fiber. The linker DNA of about 50 bps that connects consecutive nucleosomes is bendable, and is the source of flexibility in the fiber. Since the persistence length of double-stranded DNA is 150 bps, an equally flexible region of the nucleosomal DNA should contain 3 linkers, i.e. 3 consecutive nucleosomes packing about 600 bps of DNA. The excluded volume of the nucleosomes, nucleosome interactions, and other DNA-bound proteins can make the fiber less flexible or prohibit certain conformation and may tend to increase the persistence length of the fiber. Using this estimated lower bound estimate for the persistence length, we obtain the Kuhn length of the equivalent freely-jointed chain to be 6 nucleosomes, or ~ 1200bp. A simulated chain of 4000 monomers corresponds to 4.8Mb of packed DNA. The size of each monomer was chosen such that its volume is equal to (or slightly above) that of 6 nucleosomes (V=6 x 600 nm^3); thus the radius of the spherical monomer is R=10nm. The diameter of each globule shown in Figure 4 is about 200 nm.
-
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh
deleted file mode 100755
index 19674c88bd..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh
+++ /dev/null
@@ -1,7 +0,0 @@
-# Run lammps using the following 3 commands:
-# (assuming "lmp_mpi" is the name of your LAMMPS binary)
-
-lmp_mpi -i run.in.min
-lmp_mpi -i run.in.stage1
-lmp_mpi -i run.in.stage2
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh
deleted file mode 100755
index 14700a29cd..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh
+++ /dev/null
@@ -1,58 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # First, rescale and interpolate the positions
-  # where the monomers will be located.  (This step is
-  # not needed if the coords_orig.raw file already has correct coordinates.)
-
-  ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw
-
-  # Then, build the "system.lt" file
-
-  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
-
-  # 32768 is the number of monomers in the polymer
-  # (which may be different from the number of coordinates
-  # in the "coords_orig.raw" file)  This number will vary 
-  # depending on how long you want the polymer to be.
-  # The second argument "51" is the average interval between
-  # condensin anchors (IE the "loop size" in monomers.)
-
-
-  # Run moltemplate
-
-  moltemplate.sh system.lt -a "@bond:stage1 1" \
-                           -a "@bond:stage2 2" \
-                           -a "@atom:Monomer/A 1"
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-  # 
-  # We used the "-a" command to set the variable @bond:condensin to "2"
-  # because we will refer to it later in the "run.in" LAMMPS input script.
-  # (Of coarse, LAMMPS knows nothing about moltemplate variables,
-  #  so in that file we refer to it as dihedral type "1")
-
-  mv -f system.in* system.data ../
-
-  # We also need the table of bond forces used during "stage 2".
-  # (Like the system.data and the various input scripts, this file is needed by
-  #  LAMMPS, so we need to copy it to the directory where we will run the sim.)
-  cp -f table_bonds_stage2.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-  # Optional:
-  # Remove the "system.lt" file created by "generate_system_lt.py"
-  #rm -f system.lt
-
-cd ../
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt
deleted file mode 100644
index a5b46dc8a5..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt
+++ /dev/null
@@ -1,131 +0,0 @@
-NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED
-      TO EACH ATOM.  (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.)
-
-HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM.
-IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER.  YOU MUST DELETE THOSE
-BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY
-OUT THE COMMANDS BELOW.  (...And backup your "system.data" file.  You'll need 
-all the bonds when you run the simulations.)
-
--------------- COLORS ---------------
-In order to show how the polymer is distributed along the length of the
-cylinder, I recommend to select the
-Graphics->Graphical Representations 
-menu option, and select "Index" from the "Coloring Method" pull-down menu.
-
-After doing this, you can switch from a red-white-blue scheme, to a 
-rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option
-and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory.
--------------------------------------------
-
-First, if you have not done so, download and install VMD:
-
-http://www.ks.uiuc.edu/Research/vmd/
-http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD
-
-
- ------- To view a lammps trajectory in VMD --------
-
-The system coordinates are initialy stored in a LAMMPS' ".data" file.
-(If that file was built with moltemplate, it will be named "system.data".)
-
-The first step is to view that file.
-Then you should create a ".psf" file
-(The .psf file is necessary after you run the simulation 
- for viewing trajectories.)
-
-1) Build a PSF file for use in viewing with VMD 
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-You will see a snapshot of the system on the screen.
-(presumably the initial conformation at t=0)
-
-2) 
-
-Later once you have run a simulation, 
-to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file
-  (It usually has names like "traj.lammpstrj".  It depends on how you saved it.)
-  If necessary, for "file type" select: "LAMMPS Trajectory".
-  (However VMD should recognize the file type by the file extension.)
-  Load it.
-
-
-
-
-
-##################### PERIODIC BOUNDARY CONDITIONS #####################
-  If you are only simulating a single molecule and you are not 
-  using periodic boundary conditions, then ignore everything below.
-########################################################################
-
-   ----  A note on trajectory format: -----
-If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with 
-a ".lammpstrj" extension), then it's a good idea when you run the simulation
-to tell LAMMPS you want to store the information needed for showing periodic
-boundary conditions.  (Even if you are not using periodic boundaries.  
-It never hurts to include a tiny bit of extra information.) To do that,
-I've been using this command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz
-
-(Also: it's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom. I think this is needed
-to wrap atom coordinates visually without breaking molecules in half. Again
-you don't need to worry about this if you are not using periodic boundaries.)
-
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5}
-    pbc box -shiftcenterrel {-0.5 -0.5 -0.5}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg
deleted file mode 100644
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zltLB2YrX}$1_U==6*J;>{{R4}aI}eHCbsc1Ca^e>cAl1Sx=w|-pwxZ;A!(I^%>GH>gQZdGx^XfM0C9!M0jJQFA=M<)v)>T%Xow_doQV|W_Va+dgK#|`0sBo!u17+&$K%4RB+
zLD?f^!b2wp7*-ePGEDPiWC-z~qpWcv@-WR~JOhcSq@$6m#2#g;oT~o-#R!7r=9CSy
z=Z-N@K6o5sAc)^4l¬ZZPop)5-CpZM7-W(fZ}p3eYenWd_cU4MB5*4F3QzA1@D1
zuLvV*sG8Q-#B#t#jW8SuMi_fJj*l$Q5K+hm_S_EzqF0grmRdDqC~`DzyYc6Us%p@<$Dc264I>4Z=K}W3O_=O}FBoL10tG0Y{Bdk%
zY!X1y$>Zjn#M5m6;BM#C?||TBfWTA~$}jv-WA`d1k3n-Y8=ite&+7
zS;sglC?DAI5><=5Ki7TnpxD0f7;%m~Vj(ar6(>ioGsq$Ugh+4ueQ|XaVOV8|=YdW=
iq=Z9*(dFXIF(}ThQ!X53<4n16K#PSE` coords.raw
-
-  # Then, build the "system.lt" file
-
-  ./generate_system_lt.py 32768 51 < coords.raw > system.lt
-
-  # 32768 is the number of monomers in the polymer
-  # (which may be different from the number of coordinates
-  # in the "coords_orig.raw" file)  This number will vary 
-  # depending on how long you want the polymer to be.
-  # The second argument "51" is the average interval between
-  # condensin anchors (IE the "loop size" in monomers.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt
deleted file mode 100644
index 1d30ceb170..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt
+++ /dev/null
@@ -1,57 +0,0 @@
----- Andrew's comments ----
-
-The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section.
-
-For the 10nm model, 
-    n=128000, 
-    L=200, 
-    U(alpha)=5*(1 - cos(alpha))
-    bond_length=1.0     (=10nm)
-    sigma=1.0 (particle radius = 10nm)
-
-30nm-fiber model details:
-"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level."
-
-I interpret this to mean that, for the 30nm model, 
-    n=128000/4.25~=30117
-    L=200/4.25~=47
-    U(alpha)=1.17647*(1 - cos(alpha))    (5/4.25=1.17647)
-To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198.  But I suspect that the bond-lengths between monomers should be fixed at 1.0.  If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm).  (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25)
-    bond_length=1.0 (10nm again)
-    sigma=2.061552  (Yes, this is less than 3.0<-->30nm. See below.)
-
-
-
-
---- Excerpts from the Supplemental section of Naumova et al Science 2013 ---
-
-From p. 18 of the supplemental materials section of Naumova et al Science 2013.
-
-    (This section was probably written by Maxim Imakaev.)
-
-    In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string†polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes.
-    For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes.
-
-   We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo.
-
-Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20).
-
-   1. Polymer simulations
-
-    To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise.  Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds.  All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius.
-
-    To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature.  The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential.
-
-    Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red.
-
-   SECTIONS 2-5 SKIPPED
-
-6. Two-stage process: linear compaction - axial compression
-
-To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first
-300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction.
-
-Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process.
-
-To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map.
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh
deleted file mode 100755
index aed66719f0..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh
+++ /dev/null
@@ -1,8 +0,0 @@
-
-
-for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done
-
-echo 61 3.0 0 -5
-
-for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt
deleted file mode 100644
index f8dfea089b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt
+++ /dev/null
@@ -1,47 +0,0 @@
-# This file contains the definition of a molecule named "CondensinMonomer".
-# (This particular molecule contain only one atom, but that is up to you.)
-# Later, multiple CondensinMonomers can be connected together to build a molecule.
-
-
-
-CondensinMonomer {
-
-  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
-
-  write("Data Atoms") {
-    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
-  }
-
-  # (The x y z positions will be changed later with move commands
-  #  You can spedify charge and other properties by changing the atom_style.)
-
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:A     1.0
-  }
-
-  # pairwise interactions (between non-bonded atoms):
-  #
-  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
-  # 
-  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
-  #
-  #           atom-type atom-type  pair_style     epsilon        sigma
-
-  write_once("In Settings") {
-    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
-    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
-    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
-    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
-    #   10nm fiber
-    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
-    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
-    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
-    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
-    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
-  }
-
-} # CondensinMonomer
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw
deleted file mode 100644
index 9137c70616..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw
+++ /dev/null
@@ -1,32768 +0,0 @@
--25.8563 0.5868639 -10.5686
--26.7104 0.5123159 -10.988
--26.6472 -0.3489721 -10.3989
--27.477 0.09032793 -9.96323
--27.5656 0.5432849 -9.07679
--26.9532 1.30193 -9.02479
--27.7767 1.68179 -8.50491
--28.3972 2.40457 -8.91213
--28.6132 3.17136 -9.43966
--29.5915 2.93084 -9.73989
--29.9486 2.90331 -8.78678
--29.5668 3.82558 -8.58056
--29.4603 4.69627 -9.07626
--29.3895 5.66981 -9.03451
--30.1683 5.95262 -9.57885
--29.7252 6.82771 -9.62399
--29.3815 6.72967 -10.6049
--29.3359 7.11535 -11.5251
--28.6608 7.01853 -12.2411
--29.4269 7.23933 -12.8807
--28.8974 7.95352 -13.1355
--28.0615 8.41522 -13.369
--28.0899 7.83209 -14.2049
--28.9177 7.60378 -14.7609
--28.5783 7.72824 -15.6631
--28.8091 8.6176 -15.7699
--27.8292 8.72143 -15.4435
--27.0719 9.11061 -15.8328
--27.6533 9.78633 -16.3367
--27.7805 10.078 -15.4008
--27.4267 11.0102 -15.2806
--26.759 11.2425 -15.9727
--25.8124 10.7779 -16.0688
--25.9429 9.74176 -16.1052
--25.4567 8.84701 -16.0595
--25.0517 8.38721 -16.808
--24.4227 9.04521 -17.207
--23.8866 9.76185 -17.5133
--24.3909 10.0475 -16.6904
--25.0046 9.89792 -16.0027
--24.2884 10.043 -15.2759
--23.7492 10.8581 -14.9341
--23.4663 10.2023 -14.2305
--22.567 9.78524 -14.4336
--22.3801 10.3667 -13.6503
--22.207 11.2232 -14.0766
--22.1804 11.7239 -14.9411
--21.7644 12.6471 -14.7781
--20.9193 12.8327 -14.2212
--20.6343 13.0464 -15.1856
--20.0922 13.5451 -14.5286
--19.2983 13.914 -15.0082
--19.4023 13.0675 -15.5298
--18.5232 13.3107 -15.1504
--18.7586 12.7611 -14.334
--18.131 13.2514 -13.8647
--17.6729 12.5626 -13.1865
--16.7235 12.2766 -12.9417
--16.4151 12.9808 -12.2597
--16.515 12.6115 -11.3464
--17.2797 13.2961 -11.2699
--18.0935 13.8348 -11.2771
--19.1087 14.0856 -11.266
--20.0859 13.9469 -11.2803
--20.6702 13.1886 -11.171
--21.1132 13.6779 -10.4824
--20.7554 14.0923 -9.66475
--20.0092 13.3717 -9.46904
--20.2154 12.4286 -9.67692
--20.3212 12.0637 -10.6268
--20.6477 11.3656 -11.2997
--19.6829 11.205 -11.3344
--19.8476 11.8356 -12.123
--20.6059 11.9227 -12.7203
--19.6468 11.9213 -13.2611
--19.1986 11.5456 -14.0954
--19.4092 11.422 -15.1036
--18.97 10.6398 -15.5632
--19.2307 10.3891 -16.4246
--19.7998 9.63451 -16.5879
--19.0267 9.23752 -17.0947
--18.9718 8.51511 -16.4976
--18.5581 8.14381 -15.6756
--17.8601 8.72615 -16.1132
--16.8864 8.95457 -16.1283
--17.2573 8.65394 -17.0059
--16.8834 8.877 -17.9317
--16.9804 7.93611 -17.8517
--16.3517 7.18904 -18.1058
--15.44 7.46366 -18.4049
--14.6079 8.00931 -18.3901
--13.993 7.99908 -19.2032
--14.6716 7.33714 -19.1401
--15.2908 6.5047 -19.3095
--15.7928 5.64885 -19.0565
--14.9593 5.79763 -18.5547
--14.8818 5.10065 -19.2857
--14.9343 4.63209 -20.1751
--14.819 3.75787 -19.7859
--14.9014 2.77884 -19.7258
--15.8254 2.34137 -19.8546
--16.7518 2.11938 -19.9102
--17.2858 1.38873 -19.6316
--17.6051 2.23194 -19.3101
--17.4759 2.2122 -18.2935
--16.555 1.90863 -17.996
--16.3599 1.18543 -17.2873
--16.6597 0.2817609 -17.0068
--17.4192 -0.1762871 -16.5829
--17.5676 0.3030899 -15.6993
--18.4786 0.2816979 -16.1894
--19.3873 -0.03042487 -15.8965
--19.1305 -0.9198991 -16.3767
--18.8053 -1.89678 -16.5631
--17.8952 -2.29912 -16.367
--17.881 -1.7091 -15.4693
--18.034 -2.7152 -15.2978
--17.6676 -3.55164 -14.8756
--16.7023 -3.52134 -15.1619
--15.9315 -4.17398 -15.1337
--15.0123 -4.0393 -14.7833
--14.3289 -4.18259 -14.1178
--14.8199 -3.5703 -13.5025
--14.0673 -3.45279 -12.9118
--13.8652 -2.4677 -12.6746
--14.7013 -2.51433 -12.1349
--14.7591 -1.57501 -12.6047
--14.3849 -0.7913011 -12.8965
--15.0335 -0.6417921 -12.0814
--15.9264 -1.16147 -11.9717
--15.4966 -1.75734 -11.2786
--16.3186 -1.89513 -10.7004
--17.3447 -1.99074 -10.7706
--16.8078 -2.28381 -11.5947
--17.5234 -2.81286 -12.0644
--18.1535 -2.10741 -11.7565
--19.0461 -2.18436 -11.3109
--18.9286 -1.33458 -11.7392
--18.6673 -1.3773 -12.7462
--18.9847 -2.20517 -13.2055
--19.0146 -1.52805 -13.9914
--19.5602 -1.22894 -14.7766
--19.9174 -0.6614531 -13.9545
--19.3542 0.1054139 -14.1998
--20.0903 0.7562789 -14.2155
--20.2834 1.58939 -14.6348
--19.7527 2.45077 -14.9298
--20.7223 2.72193 -15.1458
--20.74 2.42061 -15.9961
--19.8152 2.19964 -16.3204
--18.971 2.3405 -15.7096
--18.6579 3.23116 -16.186
--17.7978 3.59352 -16.3547
--16.97 4.12994 -16.4791
--16.5011 3.5915 -15.7777
--16.0202 3.89081 -14.8962
--15.6429 3.25724 -14.3553
--14.7397 3.4752 -14.0485
--14.7642 3.81665 -13.1634
--14.4103 3.11518 -12.5644
--14.1883 3.73765 -11.7934
--14.3687 4.55216 -11.3856
--14.3268 4.88789 -12.3038
--15.1957 5.38065 -12.2756
--15.6408 5.01672 -13.0703
--15.754 4.13848 -12.5652
--16.3934 3.81218 -11.8968
--17.3731 3.98553 -11.5679
--17.384 4.61053 -12.3523
--17.0088 4.58629 -13.3268
--16.9114 5.16535 -14.0992
--16.9721 4.49621 -14.7963
--17.4023 3.56368 -14.6457
--18.2437 3.01085 -14.8456
--18.9477 3.16093 -14.2124
--19.6747 3.18298 -13.6077
--19.7802 2.66669 -12.7379
--20.4554 2.80231 -11.9906
--20.4431 2.28754 -11.1622
--21.1143 2.59765 -10.4807
--20.9793 1.72854 -10.0128
--21.0842 1.50483 -11.0246
--20.9463 1.76967 -12.0029
--21.5215 1.65595 -12.8724
--20.7484 1.53806 -13.5953
--21.5147 1.8493 -14.0826
--22.1459 1.33063 -14.7072
--22.9431 1.84812 -14.4744
--22.7432 1.55197 -13.5012
--22.5353 0.9422309 -12.7665
--23.4761 0.6851639 -12.5404
--23.8994 1.26011 -11.8804
--24.8117 1.00207 -12.25
--24.7453 0.6228869 -11.2856
--24.4099 1.46353 -10.7859
--24.2156 1.08345 -9.92118
--23.9937 2.01383 -9.72414
--23.8821 1.55967 -8.80694
--23.1616 1.83299 -8.1557
--22.9368 0.9799999 -7.79402
--22.7938 1.01153 -6.77103
--22.282 1.33482 -6.03303
--21.7229 1.39943 -6.76258
--21.5632 2.28103 -7.17858
--22.1153 2.04263 -7.95071
--21.1521 1.81223 -7.9383
--20.2267 1.89201 -7.51006
--20.4022 2.54211 -8.20325
--20.1076 3.39324 -7.89601
--19.5829 3.63982 -7.07314
--20.4682 4.13108 -7.05735
--21.4609 4.07088 -7.26429
--22.4326 4.22327 -6.95141
--22.893 4.43111 -6.15759
--23.7141 4.5535 -5.56708
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-2.54822 -28.9496 -14.3251
-3.32498 -28.3929 -14.7103
-4.30863 -28.4893 -14.4465
-5.15146 -27.9711 -14.1983
-5.91513 -27.4989 -13.7535
-6.60183 -27.5979 -14.4791
-7.30611 -28.0657 -15.0896
-7.61482 -28.5404 -15.9428
-6.72906 -29.0013 -16.1311
-6.57845 -29.3164 -17.1116
-5.7474 -29.6489 -17.5644
-5.21519 -30.3931 -17.9417
-4.76158 -29.5123 -17.877
-5.11433 -28.5404 -18.0793
-4.61588 -27.7529 -17.694
-4.30396 -27.9973 -16.7823
-4.87471 -28.7588 -17.0524
-4.37257 -29.4196 -16.515
-4.34907 -30.36 -16.7674
-3.71661 -31.1385 -16.8334
-3.18788 -31.4624 -17.6259
-3.09708 -30.8725 -18.4167
-2.63163 -30.0338 -18.7512
-1.81601 -29.8788 -19.3065
-1.39484 -28.9596 -19.4089
-1.64554 -27.9775 -19.4681
-2.59088 -27.7061 -19.6773
-3.53325 -27.469 -19.8316
-3.70637 -27.0416 -20.7882
-3.97953 -26.526 -21.6369
-4.00849 -25.6369 -22.0054
-4.67819 -24.9864 -22.411
-5.00228 -24.615 -23.2314
-5.30182 -25.4954 -23.6215
-5.18228 -25.8779 -24.57
-4.65137 -26.3726 -25.2504
-5.00133 -27.2703 -24.9781
-5.68137 -27.0381 -25.6138
-5.54698 -26.2542 -26.1818
-4.80806 -26.1418 -26.771
-4.78139 -25.1744 -27.0733
-5.18275 -25.2179 -28.0197
-5.64785 -26.1033 -28.3246
-5.11108 -26.9582 -28.3317
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py
deleted file mode 100755
index 796347bb0b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py
+++ /dev/null
@@ -1,301 +0,0 @@
-#!/usr/bin/env python
-
-err_msg = """
-Usage:
-
-   generate_system_lt.py n < monomer_coords.raw > system.lt
-
-Example:
-
-   generate_system_lt.py 30118 47 < coords.raw > system.lt
-
-Explanation:
-     ARGUMENTS:
-         n = total length of the polymer (in monomers)
-         L = the (average) length of each condensin interval (Poisson-
-             distributed)  This is also 1/probability that each monomer
-             is a "condensin monomer".
-
-   (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner,
-          and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model.
-          See the supplemental section of Naumova et al Science 2013, p 18.)
-
-"""
-
-
-import sys
-import random
-from math import *
-
-# Parse the argument list:
-if len(sys.argv) <= 2:
-    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
-    exit(1)
-N=int(sys.argv[1])
-L=float(sys.argv[2])
-if len(sys.argv) > 3:
-    delta_x = float(sys.argv[3])
-else:
-    delta_x = 2.0
-if len(sys.argv) > 4:
-    x_offset = float(sys.argv[4])
-else:
-    x_offset = -((N-1.0)/2) * delta_x
-
-
-coords = [[0.0, 0.0, 0.0] for i in range(0,N)]
-lines = sys.stdin.readlines()
-if len(lines) != N:
-    sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n"
-                     "       does not match first argument ("+str(N)+")\n")
-    exit(1)
-for i in range(0, N):
-    coords[i] = map(float, lines[i].split())
-
-# Now calculate the box_boundaries:
-box_bounds_min = [0.0, 0.0, 0.0]
-box_bounds_max = [0.0, 0.0, 0.0]
-for i in range(0, N):
-    for d in range(0, 3):
-        if i == 0:
-            box_bounds_min[d] = coords[i][d]
-            box_bounds_max[d] = coords[i][d]
-        else:
-            if coords[i][d] > box_bounds_max[d]:
-                box_bounds_max[d] = coords[i][d]
-            if coords[i][d] < box_bounds_min[d]:
-                box_bounds_min[d] = coords[i][d]
-
-# Now scale the box boundaries outward by 50%
-box_scale = 1.5
-for d in range(0,3):
-    box_bounds_cen    = 0.5*(box_bounds_max[d] + box_bounds_min[d])
-    box_bounds_width  = box_bounds_max[d] - box_bounds_min[d]
-    box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width
-    box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width
-
-# Now calculate the direction each molecule should be pointing at:
-direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)]
-for d in range(0, 3):
-     direction_vects[0][d] = coords[1][d] - coords[0][d]
-     direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d]
-for i in range(1, N-1):
-    for d in range(0, 3):
-         direction_vects[i][d] = coords[i+1][d] - coords[i-1][d]
-
-# Optional: normalize the direction vectors
-for i in range(1, N-1):
-    direction_len = 0.0
-    for d in range(0, 3):
-        direction_len += (direction_vects[i][d])**2
-    direction_len = sqrt(direction_len)
-    for d in range(0, 3):
-        direction_vects[i][d] /= direction_len
-
-# Now, begin writing the text for the system.lt file:
-
-sys.stdout.write(
-"""
-import "monomer.lt"      # <-- defines "Monomer"
-import "condensin.lt"    # <-- defines "CondensinMonomer"
-
-
-"""
-)
-
-
-
-# Figure out which monomers are "Monomers" and which monomers are 
-# "CondensinMonomers"
-
-ic = 0 # count the number of condensins added so far
-condensin_is_here = [False for i in range(0, N)]
-for i in range(0, N):
-    #add_condensin_here = random.random() <  (1.0 / L)
-    add_condensin_here = random.random() <  (1.0 / (L-2.0))
-
-    # We do not allow condensin at successive sites separated by less than 2
-    # subunits (the "L-2.0" above is to compensate for this)
-    if (((i > 0) and condensin_is_here[i-1]) or
-        ((i > 1) and condensin_is_here[i-2])):
-        add_condensin_here = False
-
-    if add_condensin_here:
-        condensin_is_here[i] = True
-        ic += 1
-Nc = ic
-
-
-ic = 0
-for i in range(0, N):
-    if condensin_is_here[i]:
-        sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
-        ic+=1
-    else:
-        sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,")
-    sys.stdout.write(str(direction_vects[i][0])+","
-                     +str(direction_vects[i][1])+","
-                     +str(direction_vects[i][2])+
-                     ").move("
-                     +str(coords[i][0])+","
-                     +str(coords[i][1])+","
-                     +str(coords[i][2])+")\n")
-
-    #if condensin_is_here[i]:
-    #    if i < N-1:
-    #        sys.stdout.write("\n"
-    #                         "#(override the dihedral angle for this monomer)\n"
-    #                         "write(\"Data Dihedrals\") {\n"
-    #                         "  $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n"
-    #                         "}\n"
-    #                         "\n")
-
-
-
-sys.stdout.write(
-"""
-
-# ---------------- simulation box -----------------
-
-# Now define a box big enough to hold a polymer with this (initial) shape
-
-"""
-)
-
-
-sys.stdout.write("write_once(\"Data Boundary\") {\n"
-                 +str(box_bounds_min[0])+"  "+str(box_bounds_max[0])+" xlo xhi\n"
-                 +str(box_bounds_min[1])+"  "+str(box_bounds_max[1])+" ylo yhi\n"
-                 +str(box_bounds_min[2])+"  "+str(box_bounds_max[2])+" zlo zhi\n"
-                 "}\n\n\n")
-
-
-sys.stdout.write(
-"""
-# What kind of boundary conditions are we using?
-
-write_once("In Init") {
-  boundary s s s      # <-- boundary conditions in x y z directions
-  #boundary p p p      # <-- boundary conditions in x y z directions
-}
-# "p" stands for "periodic"
-# "s" stands for "shrink-wrapped" (non-periodic)
-
-
-# ---- Bonds ----
-
-
-write_once("In Settings") {
-  #  10nm model:
-  #bond_coeff @bond:backbone harmonic 100.0 1.0
-  #  30nm fiber (4.25^(1/3)=1.6198059006387417)
-  bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417
-}
-
-
-"""
-)
-
-
-sys.stdout.write("write(\"Data Bonds\") {\n")
-
-# Old bond-loop was simple:
-#for i in range(0, N-1):
-#     sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a  $atom:monomers["+str(i+1)+"]/a\n")
-
-ic = 0
-for i in range(0, N-1):
-    #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n")
-
-    # Figure out if the first atom in the bond pair 
-    # belongs to a regular Monomer or a CondensinMonomer
-    if condensin_is_here[i]:
-        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a")
-        ic+=1
-    else:
-        sys.stdout.write("  $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a")
-
-    # Do the same thing for the second atom in the bond pair
-    if condensin_is_here[i+1]:
-        assert(ic coords.raw
-
-Example:
-
-   interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw
-
-   # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner.
-   #        See the supplemental section of Naumova et al Science 2013, p 18.)
-
-"""
-
-
-import sys
-from math import *
-
-# Parse the argument list:
-if len(sys.argv) <= 1:
-    sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n")
-    exit(1)
-
-n_new = int(sys.argv[1])
-
-if len(sys.argv) > 2:
-    scale = float(sys.argv[2])
-else:
-    scale = 1.0
-
-coords_orig = []
-
-lines = sys.stdin.readlines()
-
-for line in lines:
-    tokens = line.split()
-    if (len(tokens) > 0):
-        coords_orig.append(map(float, tokens))
-        g_dim = len(tokens)
-
-n_orig = len(coords_orig)
-
-if n_orig < 2:
-    sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n")
-    exit(1)
-
-if n_new < 2:
-    sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n")
-    exit(1)
-
-coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)]
-
-for i_new in range(0, n_new):
-    I_orig = (i_new) * (float(n_orig-1) / float(n_new-1))
-    i_orig = int(floor(I_orig))
-    i_remainder = I_orig - i_orig
-
-    if (i_new < n_new-1):
-        for d in range(0, g_dim):
-            coords_new[i_new][d] = scale*(coords_orig[i_orig][d]
-                                          +
-                                          i_remainder*(coords_orig[i_orig+1][d]-
-                                                       coords_orig[i_orig][d]))
-    else:
-        for d in range(0, g_dim):
-            coords_new[i_new][d] = scale*coords_orig[n_orig-1][d]
-
-    # print the coordates
-    for d in range(0, g_dim-1):
-        sys.stdout.write(str(coords_new[i_new][d]) + ' ')
-    sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n")
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt
deleted file mode 100644
index 9ef2b03984..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt
+++ /dev/null
@@ -1,84 +0,0 @@
-# This file contains the definition of a molecule named "Monomer".
-# (This particular molecule contain only one atom, but that is up to you.)
-# Later, multiple monomers can be connected together to build a molecule.
-
-
-
-Monomer {
-
-  # atom-id  mol-id(ignore)  atom-type    q      x        y        z
-
-  write("Data Atoms") {
-    $atom:a     $mol          @atom:A   0.000  0.00000  0.00000  0.00000
-  }
-
-  # (The x y z positions will be changed later with move commands
-  #  You can spedify charge and other properties by changing the atom_style.)
-
-
-
-  # atom-type  mass
-
-  write_once("Data Masses") {
-    @atom:A     1.0
-  }
-
-  # pairwise interactions (between non-bonded atoms):
-  #
-  #   U(r) = 4*eps*((r/sig)^12 - (r/sig)^6)
-  # 
-  # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0
-  #
-  #           atom-type atom-type  pair_style epsilon  sigma   rcutoff
-
-  write_once("In Settings") {
-    # I usually use sigma = 2^(-(1/6)), with a cutoff of 1
-    #pair_coeff  @atom:A  @atom:A   lj/cut  1.0 0.8908987181403393 1.0
-    # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0
-    # with a cutoff of 2^(1/6).  Here we are trying to reproduce his results.
-    #    10nm fiber
-    #pair_coeff  @atom:A  @atom:A   lj/cut   1.0      1.0   1.122462048309373
-    #    30nm fiber (4.25^(1/2)=2.0615528128088303)
-    #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349
-    #    30nm fiber (4.25^(1/3)=1.6198059006387417)
-    pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708
-  }
-
-} # Monomer
-
-
-
-
-# --------------------------------------------------------------------
-#
-# At some point we need to specify which force-field styles we want.
-# LAMMPS also allows you to customize the kinds of properties you want
-# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc.
-# I typically specify this here.  Doing it this way means that all systems built
-# from "Monomers" (ie which import "monomer.lt") share these atom-styles 
-# and force-field styles by default.  You can override these settings later.
-
-
-write_once("In Init") {
-  # Default styles for molecules built out of "Monomers"
-  units           lj
-  atom_style      full
-
-  bond_style      hybrid harmonic table linear 4001
-  angle_style     hybrid cosine
-  dihedral_style  none
-
-  #   If you need angles, dihedrals and impropers, uncomment or replace:
-  # angle_style     hybrid harmonic
-  # dihedral_style  hybrid fourier
-
-  pair_style      hybrid lj/cut 2.5
-
-  #   If you are using gpu acceleration uncomment these lines:
-  # package gpu force/neigh 0 0 1.0
-  # pair_style    hybrid lj/cut/gpu 4.0
-
-  pair_modify     mix arithmetic
-  special_bonds   lj/coul  1 1 1
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat
deleted file mode 100644
index 1bfb911c09..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat
+++ /dev/null
@@ -1,4011 +0,0 @@
-# This table contains the bond potential between condensin-anchors 
-# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper,
-# two-stage model, during stage 2.
-#
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = step(d-3) * abs(d-3) * 10
-
-STAGE2
-N 4001  FP 0 0  EQ 0
-
-1  0 0 0
-2  .05 0 0
-3  .10 0 0
-4  .15 0 0
-5  .20 0 0
-6  .25 0 0
-7  .30 0 0
-8  .35 0 0
-9  .40 0 0
-10  .45 0 0
-11  .50 0 0
-12  .55 0 0
-13  .60 0 0
-14  .65 0 0
-15  .70 0 0
-16  .75 0 0
-17  .80 0 0
-18  .85 0 0
-19  .90 0 0
-20  .95 0 0
-21  1.00 0 0
-22  1.05 0 0
-23  1.10 0 0
-24  1.15 0 0
-25  1.20 0 0
-26  1.25 0 0
-27  1.30 0 0
-28  1.35 0 0
-29  1.40 0 0
-30  1.45 0 0
-31  1.50 0 0
-32  1.55 0 0
-33  1.60 0 0
-34  1.65 0 0
-35  1.70 0 0
-36  1.75 0 0
-37  1.80 0 0
-38  1.85 0 0
-39  1.90 0 0
-40  1.95 0 0
-41  2.00 0 0
-42  2.05 0 0
-43  2.10 0 0
-44  2.15 0 0
-45  2.20 0 0
-46  2.25 0 0
-47  2.30 0 0
-48  2.35 0 0
-49  2.40 0 0
-50  2.45 0 0
-51  2.50 0 0
-52  2.55 0 0
-53  2.60 0 0
-54  2.65 0 0
-55  2.70 0 0
-56  2.75 0 0
-57  2.80 0 0
-58  2.85 0 0
-59  2.90 0 0
-60  2.95 0 0
-61 3.0 0 -5
-62  3.05 .5 -10
-63  3.10 1.0 -10
-64  3.15 1.5 -10
-65  3.20 2.0 -10
-66  3.25 2.5 -10
-67  3.30 3.0 -10
-68  3.35 3.5 -10
-69  3.40 4.0 -10
-70  3.45 4.5 -10
-71  3.50 5.0 -10
-72  3.55 5.5 -10
-73  3.60 6.0 -10
-74  3.65 6.5 -10
-75  3.70 7.0 -10
-76  3.75 7.5 -10
-77  3.80 8.0 -10
-78  3.85 8.5 -10
-79  3.90 9.0 -10
-80  3.95 9.5 -10
-81  4.00 10.0 -10
-82  4.05 10.5 -10
-83  4.10 11.0 -10
-84  4.15 11.5 -10
-85  4.20 12.0 -10
-86  4.25 12.5 -10
-87  4.30 13.0 -10
-88  4.35 13.5 -10
-89  4.40 14.0 -10
-90  4.45 14.5 -10
-91  4.50 15.0 -10
-92  4.55 15.5 -10
-93  4.60 16.0 -10
-94  4.65 16.5 -10
-95  4.70 17.0 -10
-96  4.75 17.5 -10
-97  4.80 18.0 -10
-98  4.85 18.5 -10
-99  4.90 19.0 -10
-100  4.95 19.5 -10
-101  5.00 20.0 -10
-102  5.05 20.5 -10
-103  5.10 21.0 -10
-104  5.15 21.5 -10
-105  5.20 22.0 -10
-106  5.25 22.5 -10
-107  5.30 23.0 -10
-108  5.35 23.5 -10
-109  5.40 24.0 -10
-110  5.45 24.5 -10
-111  5.50 25.0 -10
-112  5.55 25.5 -10
-113  5.60 26.0 -10
-114  5.65 26.5 -10
-115  5.70 27.0 -10
-116  5.75 27.5 -10
-117  5.80 28.0 -10
-118  5.85 28.5 -10
-119  5.90 29.0 -10
-120  5.95 29.5 -10
-121  6.00 30.0 -10
-122  6.05 30.5 -10
-123  6.10 31.0 -10
-124  6.15 31.5 -10
-125  6.20 32.0 -10
-126  6.25 32.5 -10
-127  6.30 33.0 -10
-128  6.35 33.5 -10
-129  6.40 34.0 -10
-130  6.45 34.5 -10
-131  6.50 35.0 -10
-132  6.55 35.5 -10
-133  6.60 36.0 -10
-134  6.65 36.5 -10
-135  6.70 37.0 -10
-136  6.75 37.5 -10
-137  6.80 38.0 -10
-138  6.85 38.5 -10
-139  6.90 39.0 -10
-140  6.95 39.5 -10
-141  7.00 40.0 -10
-142  7.05 40.5 -10
-143  7.10 41.0 -10
-144  7.15 41.5 -10
-145  7.20 42.0 -10
-146  7.25 42.5 -10
-147  7.30 43.0 -10
-148  7.35 43.5 -10
-149  7.40 44.0 -10
-150  7.45 44.5 -10
-151  7.50 45.0 -10
-152  7.55 45.5 -10
-153  7.60 46.0 -10
-154  7.65 46.5 -10
-155  7.70 47.0 -10
-156  7.75 47.5 -10
-157  7.80 48.0 -10
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-3560  177.95 1749.5 -10
-3561  178.00 1750.0 -10
-3562  178.05 1750.5 -10
-3563  178.10 1751.0 -10
-3564  178.15 1751.5 -10
-3565  178.20 1752.0 -10
-3566  178.25 1752.5 -10
-3567  178.30 1753.0 -10
-3568  178.35 1753.5 -10
-3569  178.40 1754.0 -10
-3570  178.45 1754.5 -10
-3571  178.50 1755.0 -10
-3572  178.55 1755.5 -10
-3573  178.60 1756.0 -10
-3574  178.65 1756.5 -10
-3575  178.70 1757.0 -10
-3576  178.75 1757.5 -10
-3577  178.80 1758.0 -10
-3578  178.85 1758.5 -10
-3579  178.90 1759.0 -10
-3580  178.95 1759.5 -10
-3581  179.00 1760.0 -10
-3582  179.05 1760.5 -10
-3583  179.10 1761.0 -10
-3584  179.15 1761.5 -10
-3585  179.20 1762.0 -10
-3586  179.25 1762.5 -10
-3587  179.30 1763.0 -10
-3588  179.35 1763.5 -10
-3589  179.40 1764.0 -10
-3590  179.45 1764.5 -10
-3591  179.50 1765.0 -10
-3592  179.55 1765.5 -10
-3593  179.60 1766.0 -10
-3594  179.65 1766.5 -10
-3595  179.70 1767.0 -10
-3596  179.75 1767.5 -10
-3597  179.80 1768.0 -10
-3598  179.85 1768.5 -10
-3599  179.90 1769.0 -10
-3600  179.95 1769.5 -10
-3601  180.00 1770.0 -10
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-3607  180.30 1773.0 -10
-3608  180.35 1773.5 -10
-3609  180.40 1774.0 -10
-3610  180.45 1774.5 -10
-3611  180.50 1775.0 -10
-3612  180.55 1775.5 -10
-3613  180.60 1776.0 -10
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-3615  180.70 1777.0 -10
-3616  180.75 1777.5 -10
-3617  180.80 1778.0 -10
-3618  180.85 1778.5 -10
-3619  180.90 1779.0 -10
-3620  180.95 1779.5 -10
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-3623  181.10 1781.0 -10
-3624  181.15 1781.5 -10
-3625  181.20 1782.0 -10
-3626  181.25 1782.5 -10
-3627  181.30 1783.0 -10
-3628  181.35 1783.5 -10
-3629  181.40 1784.0 -10
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-3631  181.50 1785.0 -10
-3632  181.55 1785.5 -10
-3633  181.60 1786.0 -10
-3634  181.65 1786.5 -10
-3635  181.70 1787.0 -10
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-3647  182.30 1793.0 -10
-3648  182.35 1793.5 -10
-3649  182.40 1794.0 -10
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-3655  182.70 1797.0 -10
-3656  182.75 1797.5 -10
-3657  182.80 1798.0 -10
-3658  182.85 1798.5 -10
-3659  182.90 1799.0 -10
-3660  182.95 1799.5 -10
-3661  183.00 1800.0 -10
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-3663  183.10 1801.0 -10
-3664  183.15 1801.5 -10
-3665  183.20 1802.0 -10
-3666  183.25 1802.5 -10
-3667  183.30 1803.0 -10
-3668  183.35 1803.5 -10
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-3671  183.50 1805.0 -10
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-3673  183.60 1806.0 -10
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-3679  183.90 1809.0 -10
-3680  183.95 1809.5 -10
-3681  184.00 1810.0 -10
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-3685  184.20 1812.0 -10
-3686  184.25 1812.5 -10
-3687  184.30 1813.0 -10
-3688  184.35 1813.5 -10
-3689  184.40 1814.0 -10
-3690  184.45 1814.5 -10
-3691  184.50 1815.0 -10
-3692  184.55 1815.5 -10
-3693  184.60 1816.0 -10
-3694  184.65 1816.5 -10
-3695  184.70 1817.0 -10
-3696  184.75 1817.5 -10
-3697  184.80 1818.0 -10
-3698  184.85 1818.5 -10
-3699  184.90 1819.0 -10
-3700  184.95 1819.5 -10
-3701  185.00 1820.0 -10
-3702  185.05 1820.5 -10
-3703  185.10 1821.0 -10
-3704  185.15 1821.5 -10
-3705  185.20 1822.0 -10
-3706  185.25 1822.5 -10
-3707  185.30 1823.0 -10
-3708  185.35 1823.5 -10
-3709  185.40 1824.0 -10
-3710  185.45 1824.5 -10
-3711  185.50 1825.0 -10
-3712  185.55 1825.5 -10
-3713  185.60 1826.0 -10
-3714  185.65 1826.5 -10
-3715  185.70 1827.0 -10
-3716  185.75 1827.5 -10
-3717  185.80 1828.0 -10
-3718  185.85 1828.5 -10
-3719  185.90 1829.0 -10
-3720  185.95 1829.5 -10
-3721  186.00 1830.0 -10
-3722  186.05 1830.5 -10
-3723  186.10 1831.0 -10
-3724  186.15 1831.5 -10
-3725  186.20 1832.0 -10
-3726  186.25 1832.5 -10
-3727  186.30 1833.0 -10
-3728  186.35 1833.5 -10
-3729  186.40 1834.0 -10
-3730  186.45 1834.5 -10
-3731  186.50 1835.0 -10
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-3733  186.60 1836.0 -10
-3734  186.65 1836.5 -10
-3735  186.70 1837.0 -10
-3736  186.75 1837.5 -10
-3737  186.80 1838.0 -10
-3738  186.85 1838.5 -10
-3739  186.90 1839.0 -10
-3740  186.95 1839.5 -10
-3741  187.00 1840.0 -10
-3742  187.05 1840.5 -10
-3743  187.10 1841.0 -10
-3744  187.15 1841.5 -10
-3745  187.20 1842.0 -10
-3746  187.25 1842.5 -10
-3747  187.30 1843.0 -10
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-3752  187.55 1845.5 -10
-3753  187.60 1846.0 -10
-3754  187.65 1846.5 -10
-3755  187.70 1847.0 -10
-3756  187.75 1847.5 -10
-3757  187.80 1848.0 -10
-3758  187.85 1848.5 -10
-3759  187.90 1849.0 -10
-3760  187.95 1849.5 -10
-3761  188.00 1850.0 -10
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-3763  188.10 1851.0 -10
-3764  188.15 1851.5 -10
-3765  188.20 1852.0 -10
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-3770  188.45 1854.5 -10
-3771  188.50 1855.0 -10
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-3777  188.80 1858.0 -10
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-3779  188.90 1859.0 -10
-3780  188.95 1859.5 -10
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-3795  189.70 1867.0 -10
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-3805  190.20 1872.0 -10
-3806  190.25 1872.5 -10
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-3811  190.50 1875.0 -10
-3812  190.55 1875.5 -10
-3813  190.60 1876.0 -10
-3814  190.65 1876.5 -10
-3815  190.70 1877.0 -10
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-3817  190.80 1878.0 -10
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-3820  190.95 1879.5 -10
-3821  191.00 1880.0 -10
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-3823  191.10 1881.0 -10
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-3825  191.20 1882.0 -10
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-3828  191.35 1883.5 -10
-3829  191.40 1884.0 -10
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-3831  191.50 1885.0 -10
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-3929  196.40 1934.0 -10
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-3931  196.50 1935.0 -10
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-3953  197.60 1946.0 -10
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-3959  197.90 1949.0 -10
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-3972  198.55 1955.5 -10
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-3979  198.90 1959.0 -10
-3980  198.95 1959.5 -10
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-3983  199.10 1961.0 -10
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-3985  199.20 1962.0 -10
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-3987  199.30 1963.0 -10
-3988  199.35 1963.5 -10
-3989  199.40 1964.0 -10
-3990  199.45 1964.5 -10
-3991  199.50 1965.0 -10
-3992  199.55 1965.5 -10
-3993  199.60 1966.0 -10
-3994  199.65 1966.5 -10
-3995  199.70 1967.0 -10
-3996  199.75 1967.5 -10
-3997  199.80 1968.0 -10
-3998  199.85 1968.5 -10
-3999  199.90 1969.0 -10
-4000  199.95 1969.5 -10
-4001  200.00 1970.0 -10
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min
deleted file mode 100644
index c8c28cd7a1..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min
+++ /dev/null
@@ -1,41 +0,0 @@
-#########################################################
-#    Example how to run this file:
-#
-# 1) Choose a ransom seed (in this case 141203)
-#    (or use `bash -c 'echo $RANDOM'`)
-#
-# 2) Then, from the shell, invoke LAMMPS to collapse the polymer:
-#
-#   lmp_ubuntu_parallel -i run.in -var seed 141203
-#
-#########################################################
-# eg:
-# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min
-#########################################################
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-dump    1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz
-thermo_style    custom step pe etotal vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          100    #(time interval for printing out "thermo" data)
-
-# Now minimize the system:
-
-min_style quickmin
-min_modify dmax 0.05
-minimize 1.0e-7 1.0e-8 30000 100000000
-
-write_data system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1
deleted file mode 100644
index bf129df04f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1
+++ /dev/null
@@ -1,110 +0,0 @@
-# PREREQUISITES:  You must run LAMMPS using "run.in.min" beforehand.
-#             (This will create the "system_after_min0.data" file needed below.)
-#########################################################
-# Run using:
-#
-#   lmp_ubuntu_parallel -i run.in.stage1
-#
-#########################################################
-#  GPUs:
-#  To enable gpu acceleration, make sure settings.in.init includes this line:
-#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
-#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
-#     files with "lj/cut/gpu"
-
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_min.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA
-#thermo_style    custom step pe etotal vol epair ebond eangle edihed
-#thermo_modify   norm no  #(report total energy not energy / num_atoms)
-#thermo          20    #(time interval for printing out "thermo" data)
-#min_style sd
-#min_modify dmax 0.05
-#minimize 1.0e-7 1.0e-8 20000 1000000
-#write_data system_after_min_t=0.data
-
-
-mass      *  1.0
-timestep     0.005     #  "dt"
-dump         1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz
-reset_timestep  0
-
-
-#     --- run the simulation ---
-
-
-# set the velocity to zero
-velocity all create 0.0  123456
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-#                           Tstart     Tstop    tdamp      randomseed
-
-fix fxlan all langevin       1.0        1.0     10.0         123456
-
-#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
-#fix fxnph all nph x  -0.000   -0.000   1.0
-fix fxnve all nve 
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-fix fxcenter all recenter 0.0 0.0 0.0
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          1000    #(time interval for printing out "thermo" data)
-
-#balance dynamic x 20 1.0 -out tmp.balance
-#balance x uniform
-
-
-variable nloop1 loop 300
-
-    label loop1
-
-    print "############### LOOP ${nloop1} ###############"
-
-    # Now, change the bond-strength between condensin monomers.
-    # From the Naumova et al Science 2013 paper (supp materials)
-    # "Two-stage model: linear compaction + axial compression"
-    # "First, random consecutive loops with L=100 monomers (see above) were 
-    #  introduced, and anchors of neighboring loops were brought together 
-    #  using harmonic springs with a potential U = k * (r – r0)2; r0=0.5.
-    #  To avoid abrupt motion of the loop anchors, the force was gradually 
-    #  turned on over the first 300000 timesteps, with k linearly increasing 
-    #  in time from 0 to 10 kT."
-    # Do this by changing the parameters in the force-field for these
-    # bonds.
-    #
-    #    Formula used for "bond_style harmonic":
-    # Ubond(r) = k*(r-r0)^2
-    #           bondType    style
-    #bond_coeff    1       harmonic    0.1  0.5
-  
-    variable time equal step
-    variable KbondC equal $((v_time+1)*(10.0/300000.0))
-    print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat
-
-    #bond_coeff    1       harmonic    ${KbondC}  0.5
-    bond_coeff    1       harmonic    ${KbondC}  0.5
-    run   1000
-  
-    next nloop1
-    jump SELF loop1
-
-write_data system_after_stage1.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2
deleted file mode 100644
index e429fc8825..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2
+++ /dev/null
@@ -1,90 +0,0 @@
-# PREREQUISITES:  You must run LAMMPS using "run.in.stage1" beforehand.
-#             (This will create the "system_after_stage1.data" file.)
-#########################################################
-# Run using:
-#
-#   lmp_ubuntu_parallel -i run.in.stage2
-#
-#########################################################
-# eg:
-# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1
-#########################################################
-#  GPUs:
-#  To enable gpu acceleration, make sure settings.in.init includes this line:
-#     package gpu force/neigh 0 0 1.0     (make sure it is not commented out.)
-#  ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings"
-#     files with "lj/cut/gpu"
-
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_stage1.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-mass      *  1.0
-timestep     0.005     #  "dt"
-dump         1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz
-reset_timestep  300000
-
-
-#     --- run the simulation ---
-
-# set the velocity to zero
-velocity all create 0.0  123456
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-#                           Tstart     Tstop    tdamp      randomseed
-
-fix fxlan all langevin       1.0        1.0     10.0         123456
-
-#                     pstart   pstop  pdamp(time-units, 2000 iters usually)
-fix fxnve all nve 
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-fix fxcenter all recenter 0.0 0.0 0.0
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          1000    #(time interval for printing out "thermo" data)
-
-#balance dynamic x 20 1.0 -out tmp.balance
-#balance x uniform
-
-#          atomTypes  pairStyle   epsilon sigma rcutoff
-#  10nm-fiber
-#pair_coeff    1 1     lj/cut      1.0     1.0   2.5
-#pair_coeff    2 2     lj/cut      1.0     1.0   2.5
-#  30nm fiber (4.25^(1/3)=1.6198059006387417)
-pair_coeff     1 1  lj/cut  1.0 1.6198059006387417 4.049514751596854
-pair_coeff     2 2  lj/cut  1.0 1.6198059006387417 4.049514751596854
-
-
-# During stage 2, add attractive forces between all pairs of non-consecutive
-# condensin anchors.  These forces are stored in the table file below:
-#          bondType   bondStyle      filename            label
-bond_coeff    2       table      table_bonds_stage2.dat  STAGE2
-
-# During stage 2, I assume the stage-1 bonds remain in place
-# (They have length 0.5.
-#  After 300000 timesteps during stage 1, the "k" value should be 10.0.)
-
-#          bondType   bondStyle    k     r0
-bond_coeff    1       harmonic    10.0  0.5
-
-timestep     0.005
-run 1700000
-
-write_data system_after_stage2.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT
deleted file mode 100644
index 09abbc4b2a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT
+++ /dev/null
@@ -1,70 +0,0 @@
- This example shows how to put a protein (inclusion) in a 
- lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
- The DPPC lipid model is described here:
-      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-      Physical Review E, Vol 72, 011915 (2005)
- (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
- The protein model is described here:
-      G. Bellesia, AI Jewett, and J-E Shea, 
-      Protein Science, Vol19 141-154 (2010)
-
---- PREREQUISITES: ---
-
-1) This example requires the "dihedral_style fourier", which is currently 
-in the USER-MISC package.  Build LAMMPS with this package enabled using
-   make yes-user-misc
-before compiling LAMMPS. 
-(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
-
-2) This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then
- a) download the "additional_lammps_code" from 
-    http://moltemplate.org     (upper-left corner menu)
- b) unpack it
- c) copy the .cpp and .h files to the src folding of your lammps installation.
- d) (re)compile LAMMPS.
-
-
------ Details --------
-
-This example contains a coarse-grained model of a 4-helix bundle protein
-inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
-
-    -- Protein Model: --
-
-The coarse-grained protein is described in:
-   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-Here we use the "AUF2" model described in that paper.
-(The hydrophobic beads face outwards.)
-
-    -- Memebrane Model: --
-
-The DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints 
-have been replaced by harmonic bonds. 
-
-A truncated version of this lipid (named "DLPC") has also been added. 
-The bending stiffness of each lipid has been increased to compensate 
-for the additional disorder resulting from mixing two different types 
-of lipids together.  (Otherwise pores appear.)
-Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models 
-have not been carefully parameterized to reproduce the correct behavior in 
-a lipid bilayer mixture.
-
-
--------------
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT
deleted file mode 100644
index 8864c3e047..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT
+++ /dev/null
@@ -1,10 +0,0 @@
-WARNING:
-
-   This is not a realistic simulation of proteins in a lipid membrane.  This 
-example was only intented to be a technical demonstration to show how to 
-combine totally different kinds of coarse-grained molecules (with different 
-kinds of force-fields) together in the same simulation in LAMMPS.  Tuning the 
-force-field parameters to get realistic results was not the goal.  I did
-not take the extra time to do this.  If you have suggestions for changes, 
-please email me (jewett.aij at gmail dot com).
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh
deleted file mode 100755
index d7ea305695..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-#or 
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh
deleted file mode 100755
index abf2fce64b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index 2e510ebd9e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,233 +0,0 @@
-# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle (or a 4-strand beta-barrel).
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
-      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
-      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
-      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
-      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
-      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
-      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
-      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
-      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
-      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
-      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
-      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
-      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
-      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
-      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
-      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
-      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-
-  # ----- Now build a larger molecule using A16 and T3 -------
-
-  # Create a 4-Helix bundle.
-  # In this version, the hydrophobic beads are poing outward.
-  # I oriented them this way because I want to place this protein in a membrane.
-  # (There is another file in this directory containing alternate version
-  #  of this same molecule with the hydrophobic beads pointing inward.)
-
-  4HelixInsideOut {
-    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
-    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
-    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOut
-
-
-  # -------- Minor coordinates adjustment: -----------
-
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6 = 0.8)
-
-  4HelixInsideOut.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-
-  #  -------------- Force-Field Parameters ------------
-
-  #  Units and force-field styles for this protein model
-  #  (These can be overridden later.)
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-  #  --- Distance Units ---
-  # In this version of the model, sigma (the bond-length 
-  # and particle diameter) is rounded to 4.8 Angstroms.
-  #
-  #  --- Energy & Temperature Units ---
-  #   In this protein model, "epsilon" represents the free energy 
-  # bonus for bringing two hydrophobic amino acids together.  
-  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
-  # This value was chosen so that a temperature of 300 Kelvin lies at 
-  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
-  # "ASF1" protein model from the Bellesia et al 2010 paper.
-  #   This choice insures that both the "ASF1" model from that paper,
-  # as well as the much more stable "AUF2" protein we use here (which
-  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
-  # in the bulk at least.  (However it's not clear that these energy
-  # parameters will work well for a protein in membrane.  Perhaps I'll
-  # run some tests and fine tune these parameters for this scenario.)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename            eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 4.8 1 -1
-    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-  }
-
-  # The exact value of the bond_coeff does not matter too much as long as 
-  # it is "stiff enough".  Here I use a softer bond spring than the one 
-  # used in the paper so that I can increase the time step.
-  # I also use a relatively soft spring to constrain the bond angles.
-
-  #   bond_coeff     bondType            bondstylename    k    r0
-
-  write_once("In Settings") {
-    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  4.8
-  }
-
-
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic   100.0  105.0
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    # For a chain of sH and sL atoms, use the @dihedral:delta65_0 
-    # parameters.  (This corresponds to the "AUF2" model from the
-    # Bellesia et. al 2010 paper.)
-
-    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
-
-    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
-
-    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
-  }
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #  --- Mass Units ---
-  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
-  write_once("Data Masses") {
-    @atom:1beadProtSci2010/sH 100.0
-    @atom:1beadProtSci2010/sL 100.0
-    @atom:1beadProtSci2010/tN 100.0
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
deleted file mode 100644
index 38b1b48f88..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt
+++ /dev/null
@@ -1,225 +0,0 @@
-### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
-### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
-#
-# This file defines a family of coarse-grained protein models used in:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-
-import "1beadProtSci2010.lt"
-
-#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-
-
-1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
-                    #  This way we don't have to start from scratch.  We can
-                    #  use all the atom types and angle settings defined earlier
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
-      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
-      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
-      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
-      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
-      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
-      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
-      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
-      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
-      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
-      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
-      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
-      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
-      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
-      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  # ----- Now build larger molecules using B16 and T3 -------
-
-
-  4SheetBarrel {
-    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
-  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
-
-  4HelixBundle {
-    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-
-    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
-    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
-    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
-
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixBundle
-
-
-
-
-  #  ---  alternate conformations (same molecule) ----
-
-  # In the following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixBundleLoose {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # In following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixInsideOutLoose {
-    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
-    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
-    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOutLoose
-
-
-
-
-  # In the following version, the 4 helices are arranged next to each other,
-  # side-by-side, in a planar conformation (instead of a compact bundle).
-
-  4HelixPlanar {
-    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
-    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
-    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
-    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
-    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
-    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixPlanar
-
-
-  # -------- Minor coordinates adjustment: -----------
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6.0 = 0.8)
-
-  4SheetBarrel.scale(0.8)
-  4HelixBundle.scale(0.8)
-  4HelixBundleLoose.scale(0.8)
-  4HelixInsideOutLoose.scale(0.8)
-  4HelixPlanar.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt
deleted file mode 100644
index 24be50aced..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt
+++ /dev/null
@@ -1,196 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-#   A truncated version of this lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    #angle_style     hybrid cosine/delta # <- used in the original article
-    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
-    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
-  # to attempt to compensate for the fact that here we are using a lipid
-  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
-  # of disorder into the bilayer which would not be present in a DPPC bilayer.
-  # This causes pores to form.  Increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-    pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-    pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-    pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction between head beads from different types of lipids
-    # is (currently) repulsive:
-    pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  }  # write_once("In Settings")
-
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
deleted file mode 100755
index 0d09e4d02e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index 32147e444a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """ 
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken 
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt
deleted file mode 100644
index 3e521b0f90..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt
+++ /dev/null
@@ -1,178 +0,0 @@
-# Description:
-
-# This example shows how to put a protein (inclusion) in a 
-# lipid bilayer mixture composed of two different lipids (DPPC and DLPC).
-# The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# The protein model is described here:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
-# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
-
-# Note:
-#   This example may require additional features to be added to LAMMPS.
-# If LAMMPS complains about an "Invalid pair_style", then copy the code
-# in the "additional_lammps_code" directory into your LAMMPS "src" directory
-# and recompile LAMMPS.
-
-
-
-import "CGLipidBr2005.lt"
-
-using namespace CGLipidBr2005
-
-# The "= new random" syntax chooses one of several molecules at random
-
-lipids = new random([DPPC, DLPC], [0.5,0.5], 1234)    #"1234"=random_seed
-                    [13].move(7.5,    0,     0)
-                    [15].move(3.75, 6.49519, 0)  # <-- hexagonal lattice
-                     [2].rot(180, 1, 0, 0)       # <-- 2 monolayers
-
-# Move all the lipds up to the center of the box
-
-lipids[*][*][*].move(0,0,75.0)
-
-
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied. (Check by visualising in VMD.)
-
-
-write_once("Data Boundary") {                                        
-  0        97.5         xlo xhi
-  0        97.42785792  ylo yhi
-  0        150.0        zlo zhi                                     
-}
-
-
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    15 rows     (each row is aligned with the x-axis)
-#    13 columns  (aligned at a 60 degree angle from the x axis)
-# The lattice spacing is 7.5 Angstroms.
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    13 * 7.5 Angstroms           in the X direction
-#    15 * 7.5*sqrt(3)/2 Angstroms in the Y direction
-
-
-
-
-
-
-
-# ------------------- protein inclusion ---------------------
-
-import "1beadProtSci2010.lt"
-
-using namespace 1beadProtSci2010
-
-protein = new 4HelixInsideOut
-
-protein.move(45.0, 25.98076211, 75.0)
-
-
-# Delete a hole in the membrane to create space for the protein.
-# (In the future moltemplate will be able to avoid occlusion automatically.)
-
-
-delete lipids[4][2][*]
-delete lipids[6][2][*]
-delete lipids[3-6][3][*]
-delete lipids[3-5][4][*]
-delete lipids[2-5][5][*]
-delete lipids[2][6][*]
-delete lipids[4][6][*]
-
-
-# -------- interactions between protein and lipids ----------
-
-# Note: All atom types must include the full path (the name of
-# the namespace which defined them as well as the atom type name).
-# (This is because we are no longer inside that namespace.)
-
-
-write_once("In Settings") {
-
-  # Interactions between the protein and lipid atoms are usually
-  # determined by mixing rules.  However this is not possible some 
-  # for atoms (such as the "int" atoms in the lipid model which 
-  # interact using -1/r^2 attraction).  Lorentz-Berthelot mixing 
-  # rules do not make sense for these atoms so we must explicitly 
-  # define their interaction with all other atoms.
-
-  #                  i                      j                   pairstylename                  eps   sig K L
-
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-  # We want the interactions between hydrophobic residues and atoms in
-  # the interior of the lipid to be energetically similar to the attractive
-  # interactions between hydrophobic residues. (See 1beadProtSci2010.)
-
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-
-  # All other interactions between proteins and lipids are steric.
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-
-  # We also add an artificial attractive interaction between the 
-  # turn residues of the protein and the lipid head groups in
-  # order to keep the protein upright. This might not be necessary
-  
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-
-  # Add a weak attractive interaction between hydrophilic "sL" beads 
-  # (Whose strength mimics the strength of interaction between tail beads
-  #  in the lipid.  This was absent from the original protein model.
-  #  However without some kind of weak attraction between residues,
-  #  the negative pressure in the interior of the bilayer membrane 
-  #  allways pulls the protein apart.  Recall that in the membrane,
-  #  the hydrophobic beads in the protein will face outwards towards the lipid
-  #  tails leaving the hydrophilic amino acids of the protein in the interior.
-  #  In reality, these polar groups form hydrogen bonds with each other.)
-
-  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.3286 6.0 0.4 -1
-
-  # However these hydrophilic amino acids are not attrected to 
-  # the bilayer interior.
-
-  pair_coeff @atom:CGLipidBr2005/int   @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/tail  @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-
-}
-
-
-
-
-# Finally, we must combine the two force-field styles which were used for
-# the coarse-grained lipid and protein.  To do that, we write one last time 
-# to the "In Init" section.  When reading the "Init" section LAMMPS will 
-# read these commands last and this will override any earlier settings.
-
-write_once("In Init") {
-  # -- These styles override earlier settings --
-  units           real
-  atom_style      full
-  # (Hybrid force field styles were used for portability.)
-  bond_style      hybrid harmonic
-  angle_style     hybrid cosine/delta harmonic
-  dihedral_style  hybrid fourier
-  improper_style  none
-  pair_style  hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
-48 0.96 13591937526.4 1.69899220331e+11
-49 0.98 10612635712.6 1.29950642555e+11
-50 1.0 8327912706.34 99934953582.6
-51 1.02 6566502316.69 77252969474.2
-52 1.04 5201589672.36 60018343356.8
-53 1.06 4138717434.11 46853405843.3
-54 1.08 3307128665.58 36745874940.0
-55 1.1 2653529579.27 28947596241.1
-56 1.12 2137567708.15 22902511945.9
-57 1.14 1728534024.3 18195095739.0
-58 1.16 1402943799.0 14513212422.1
-59 1.18 1142752163.37 11621209113.9
-60 1.2 934030766.093 9340308300.6
-61 1.22 765981286.774 7534242773.65
-62 1.24 630196371.787 6098675145.29
-63 1.26 520103253.414 4953364870.6
-64 1.28 430542934.103 4036340534.04
-65 1.3 357450462.101 3299543229.91
-66 1.32 297610947.802 2705554551.18
-67 1.34 248472587.186 2225128105.44
-68 1.36 208002782.573 1835319108.76
-69 1.38 174576985.011 1518061159.35
-70 1.4 146892484.084 1259078837.33
-71 1.42 123901294.937 1047053582.16
-72 1.44 104757721.536 872981382.419
-73 1.46 88777241.639 729676313.267
-74 1.48 75404158.02 611385405.387
-75 1.5 64186061.7033 513488820.507
-76 1.52 54753607.1486 432265633.695
-77 1.54 46804443.7318 364710253.134
-78 1.56 40090410.0598 308388060.159
-79 1.58 34407297.9713 261321529.95
-80 1.6 29586646.6744 221900119.2
-81 1.62 25489145.661 188808745.634
-82 1.64 21999316.2868 160970856.824
-83 1.66 19021212.5921 137502982.517
-84 1.68 16474936.8715 117678352.86
-85 1.7 14293808.3245 100897694.735
-86 1.72 12422056.6082 86665727.6626
-87 1.74 10812938.3788 74572197.8496
-88 1.76 9427195.57103 64276535.39
-89 1.78 8231790.46096 55495411.7777
-90 1.8 7198865.45512 47992625.088
-91 1.82 6304885.77339 41570857.9644
-92 1.84 5529931.32911 36064946.1544
-93 1.86 4857110.59557 31336368.341
-94 1.88 4272074.43377 27268725.7382
-95 1.9 3762612.01167 23764025.6584
-96 1.92 3318314.28383 20739619.609
-97 1.94 2930293.18879 18125675.4316
-98 1.96 2590946.89128 15863086.114
-99 1.98 2293763.15199 13901736.4186
-100 2.0 2033154.33079 12199063.3122
-101 2.02 1804318.68586 10718858.1296
-102 2.04 1603123.57305 9430268.02169
-103 2.06 1426006.91783 8306962.01537
-104 2.08 1269893.96121 7326433.30293
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-842 16.84 -0.172007427154 -0.0464388915171
-843 16.86 -0.171080299953 -0.0462739586683
-844 16.88 -0.170156463616 -0.0461098045155
-845 16.9 -0.169235902612 -0.04594642449
-846 16.92 -0.168318601505 -0.0457838140552
-847 16.94 -0.167404544949 -0.0456219687059
-848 16.96 -0.166493717686 -0.0454608839681
-849 16.98 -0.165586104549 -0.0453005553988
-850 17.0 -0.164681690459 -0.045140978586
-851 17.02 -0.163780460423 -0.044982149148
-852 17.04 -0.162882399539 -0.0448240627335
-853 17.06 -0.161987492989 -0.0446667150213
-854 17.08 -0.161095726042 -0.0445101017198
-855 17.1 -0.160207084053 -0.0443542185673
-856 17.12 -0.15932155246 -0.0441990613312
-857 17.14 -0.158439116788 -0.0440446258081
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-861 17.22 -0.154940046702 -0.0434340177851
-862 17.24 -0.154072876401 -0.0432831287799
-863 17.26 -0.153208716903 -0.0431329368663
-864 17.28 -0.152347554306 -0.0429834380385
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-867 17.34 -0.149781910096 -0.0425390604208
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-875 17.5 -0.143068664136 -0.0413835758856
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-877 17.54 -0.141418976192 -0.0411012502937
-878 17.56 -0.140598354262 -0.0409610489904
-879 17.58 -0.139780529991 -0.0408214838511
-880 17.6 -0.138965490691 -0.040682551283
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-889 17.78 -0.131753402356 -0.0394600428522
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-893 17.86 -0.128617767704 -0.0389324002559
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-1061 21.22 -0.0272277078743 -0.0232149678915
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-1074 21.48 -0.0213009558606 -0.0223821914788
-1075 21.5 -0.020853936412 -0.02231979209
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-1120 22.4 -0.00196048737759 -0.0197362477497
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-1122 22.44 -0.00117314694319 -0.0196308992543
-1123 22.46 -0.000781053201174 -0.0195785060596
-1124 22.48 -0.000390005459079 -0.019526299124
-1125 22.5 0.0 -0.0194742776206
-1126 22.52 0.0 0.0
-1127 22.54 0.0 0.0
-1128 22.56 0.0 0.0
-1129 22.58 0.0 0.0
-1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.min
deleted file mode 100644
index 2fc8fbba75..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.min
+++ /dev/null
@@ -1,35 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-
-
-
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt
deleted file mode 100644
index cbf76ac2db..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt
+++ /dev/null
@@ -1,66 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-#read_data system.data
-read_data system_after_min.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-#minimize 1.0e-5 1.0e-7 500 2000
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin  300.0 300.0  120 48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-
-# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
-#        (for the "epsilon" used by the coarse-grained lipid), and
-#       to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein)
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-run           100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.nvt
deleted file mode 100644
index 05f533339f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.nvt
+++ /dev/null
@@ -1,71 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-#
-# -------- LAMMPS REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-#restart       500000
-
-run           50000000
-
-
-write_data   system_after_nvt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT
deleted file mode 100644
index 1bf9d00b99..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT
+++ /dev/null
@@ -1,33 +0,0 @@
-Note:
-   This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then copy the code
-in the "additional_lammps_code" directory into your LAMMPS "src" directory
-and recompile LAMMPS.
-
------ Description --------
-
-This example contains an implementation of the DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints 
-have been replaced by harmonic bonds. 
-
-A truncated version of this lipid (named "DLPC") has also been added.
-Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-parameterized to reproduce the correct behavior in a lipid bilayer.
-
-
--------------
-
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh
deleted file mode 100755
index d7ea305695..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data, and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # Run a simulation at constant pressure (tension)
-
-#or 
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh
deleted file mode 100755
index abf2fce64b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg
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deleted file mode 100644
index aabf2bcc8f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt
+++ /dev/null
@@ -1,208 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-# --- DLPC lipids ---
-#   A truncated version of the DPPC lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer/mixture.
-# (You may need to stiffen the bond-angle forces to make it behave correctly,
-#  but I did not do this here.)
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-#
-#
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    angle_style     hybrid cosine/delta # <- used in the original article
-    #angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    angle_coeff  @angle:backbone  cosine/delta  4.60086042    180 #<--  7*eps
-
-    ## Alternately, to stiffen the bond-angles, try this:
-    ##angle_coeff  @angle:backbone  cosine/delta   6.57265774   180 #<-- 10*eps
-    ##  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    ##angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # Note: You may want to use a stiffer bond-angle than the original 
-  # Brannigan&Brown 2005 paper if you want to mix two different lipids together.
-  # (The mixture of lipids introduces a great deal of disorder into the bilayer
-  #  which would not be present in a DPPC bilayer. This caused pores to form
-  #  in my simulations.  But increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-    pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-    pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-    pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction between head beads from different types of lipids
-    # is (currently) repulsive:
-    pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  }  # write_once("In Settings")
-
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
deleted file mode 100755
index 0d09e4d02e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index 32147e444a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """ 
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken 
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt
deleted file mode 100644
index c556233c0d..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt
+++ /dev/null
@@ -1,94 +0,0 @@
-# Description:
-
-# This constructs a bilayer constructed from coarse-grained DPPC lipids
-# (implicit solvent).  The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-#
-# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture
-#       in the "membrane+protein" and "vesicle" examples.
-
-
-
-
-
-
-import "CGLipidBr2005Orig.lt"
-
-using namespace CGLipidBr2005
-
-lipids = new DPPC  [32].move(7.5,    0,     0)
-                   [37].move(3.75, 6.49519, 0)
-                    [2].rot(180, 1, 0, 0)
-
-
-# Move the lipds up to the center of the box
-lipids[*][*][*].move(0,0,75.0)
-
-
-# Although this patch of lipids is not square or rectangular, (it looks 
-# like a parallelogram), this is no longer the case after rectangular
-# periodic boundary conditions are applied.  We apply them below:
-#   width:  240     = 32*7.5
-#   height: 240.322 = 37*6.49519
-
-write_once("Data Boundary") {                                        
-  0        240          xlo xhi
-  0        240.322      ylo yhi
-  0        150.0        zlo zhi                                     
-}
-
-
-
-
-
-
-
-
-# -------------- File ends here. Only comments below.-------------------
-
-# ------------------------------------
-# ------------- COMMENTS: ------------
-# ------------------------------------
-#
-# A note on geometry:
-# We want to create a bilayer arranged in a hexagonal lattice consisting of
-#    32 rows     (each row is aligned with the x-axis)
-#    37 columns  (aligned at a 60 degree angle from the x axis)
-# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5)
-# When wrapped onto a rectangular box, the dimensions of the system are:
-#    32 * 7.5 Angstroms           in the X direction
-#    37 * 7.5*sqrt(3)/2 Angstroms in the Y direction
-# ------------------------------------
-#
-# Below I show simple ways to create a lipid bilayer:
-#
-# 1) If you just want to make lipid bilayer out of DPPC,
-#    without specifying the location of each lipid, you could use this syntax:
-#        lipids = new DPPC [32][37][2]   # 3-D array
-#    Later you can load in the coordinates of the lipds from a PDB file.
-#    Alternately you could also use a 1-dimensional array:
-#        lipids = new DPPC [2368]        # 1-D array.  Note: 2368 = 32 x 37 x 2
-#    It does not matter as long as the number of lipids is correct.
-#    Multidimensional arrays are only useful if you plan to apply independent
-#    coordinate transformations to each row and column and monolayer. See below:
-#
-# 2) Instead of loading a PDB file later, we can directly specify the location 
-#    of each DPPC lipid in the LT file itself.  For lipid bilayers, this is
-#    easy, because the bilayer structure resembles 2 planar lattices.
-#    We can use "move" commands to place each lipid, and the "rot" command
-#    to turn the lipids in one of the monolayers upside down.
-#    
-#        lipids = new DPPC [32].move(7.5,    0,     0)
-#                          [37].move(3.75, 6.49519, 0)
-#                           [2].rot(180, 1, 0, 0)
-#
-# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must
-#   replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345)
-#   Here "0.5,0.5" are the probabilities for each molecule type, and "12345"
-#   is an optional random seed.
-# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345)
-#                    [32].move(7.5,    0,     0)
-#                    [37].move(3.75, 6.49519, 0)
-#                     [2].rot(180, 1, 0, 0)
-#
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min
deleted file mode 100644
index 6cbb92ad86..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min
+++ /dev/null
@@ -1,28 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0
-#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0
-#pair_write 1 2 1001 r 2.6 16.0  test_int-tail.dat i-t 0 0
-#pair_write 1 1 2573 r 2.6 16.0   test_int-int.dat i-i 0 0
-#pair_write 1 3 1001 r 2.6 16.0  test_int-head.dat i-h 0 0
-#pair_write 3 3 1001 r 2.6 16.0  test_head-head.dat h-h 0 0
-
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt
deleted file mode 100644
index ab37d34b39..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt
+++ /dev/null
@@ -1,57 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example may require additional features and bug fixes for LAMMPS.
-#   Be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 2) Unpack it
-# 3) copy the .cpp and .h files to the src folding of your lammps installation.
-# 4) Compile LAMMPS.
-#
-# (If LAMMPS complains about an "Invalid pair_style"
-#  then you made a mistake in the instructions above.)
-#
-
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin  300.0 300.0  120 48279
-fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy
-
-
-# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon
-#       for the "epsilon" used by the coarse-grained lipid.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-# Note: We maintain the system system at constant (zero) tention 
-#       using a barostat damping parameter Pdamp=1000 ("0 0 1000")
-
-
-# optional (not sure if this helps):
-# balance x uniform y uniform
-
-
-#restart       1000000
-
-run           2000000
-
-write_data system_after_npt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt
deleted file mode 100644
index 63d4cde4a1..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt
+++ /dev/null
@@ -1,45 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Normally, I would minimize the system and equilibrate the system at constant
-# pressure and temperature beforehand.  If you run lammps with "run.in.npt",
-# it will generate a data file "system_after_npt.data" with reasonable
-# coordinates at that temperature and pressure.  Then we could load it now:
-#
-#read_data    system_after_npt.data
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-timestep      6.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        1000  # time interval for printing out "thermo" data
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-#restart       1000000
-
-run           1000000
-
-write_data system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT
deleted file mode 100644
index 31abcd66ef..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT
+++ /dev/null
@@ -1,33 +0,0 @@
-# This directory contains examples of how to run a short simulation of a 
-# coarse-grained protein-like polymer, folding in the presence and absence of
-# a chaperone (modeled as an attractive or repulsie spherical shell).
-#
-# The protein models and the chaperone models are described and used here:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-# ...and also here:
-# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006)
-#
-# (In the "frustrated+minichaperone" directory, the protein is 
-#  placed outside the chaperone sphere, as opposed to inside.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) These examples require the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) They also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files in each directory.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
deleted file mode 100644
index a52f73ff7b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT
+++ /dev/null
@@ -1,32 +0,0 @@
-# This directory demonstrates how to run a long simulation of 
-# the "frustrated" coarse-grained protein confined in a frustrated
-# coarse-grained chaperonin (R=6, h=0.475) as described in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# Note: If you want to use a "hydrophilic" chaperone (with h=0.0 
-#       instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" 
-#       (at the end of "system.lt") with "CHAP_INTERIOR_H0"
-#
-# Because this process takes a long time (even with the help of the chaperone)
-# I save the data relatively infrequently.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
deleted file mode 100755
index d5ae1fe5a3..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...).  Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
deleted file mode 100755
index df49f4384f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 9e34246f8e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,86 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      28 !NATOM
-       1      1         2    2      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         1    1      0.000000        1.0000           0
-       5      1         2    2      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         3    3      0.000000        1.0000           0
-       8      1         3    3      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         2    2      0.000000        1.0000           0
-      11      1         1    1      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         2    2      0.000000        1.0000           0
-      15      1         3    3      0.000000        1.0000           0
-      16      1         3    3      0.000000        1.0000           0
-      17      1         3    3      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         1    1      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         2    2      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         1    1      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         2    2      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-      28      2         4    4      0.000000      100.0000           0
-
-      26 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27
-
-      25 !NTHETA: angles
-      13      14      15       7       8       9       6       7       8
-      16      17      18      15      16      17       2       3       4
-       4       5       6       9      10      11      11      12      13
-      14      15      16       1       2       3       3       4       5
-      10      11      12      12      13      14      25      26      27
-       5       6       7       8       9      10      17      18      19
-      18      19      20      22      23      24      21      22      23
-      19      20      21      20      21      22      23      24      25
-      24      25      26
-
-      19 !NPHI: dihedrals
-       1       2       3       4       2       3       4       5
-       3       4       5       6       4       5       6       7
-       8       9      10      11       9      10      11      12
-      10      11      12      13      11      12      13      14
-      12      13      14      15      15      16      17      18
-      16      17      18      19      17      18      19      20
-      18      19      20      21      19      20      21      22
-      20      21      22      23      21      22      23      24
-      22      23      24      25      23      24      25      26
-      24      25      26      27
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg
deleted file mode 100644
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z=wACR?x{L|;i|Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index b0013ccc62..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,476 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-     224 !NATOM
-       1      1         2    2      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         1    1      0.000000        1.0000           0
-       5      1         2    2      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         3    3      0.000000        1.0000           0
-       8      1         3    3      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         2    2      0.000000        1.0000           0
-      11      1         1    1      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         2    2      0.000000        1.0000           0
-      15      1         3    3      0.000000        1.0000           0
-      16      1         3    3      0.000000        1.0000           0
-      17      1         3    3      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         1    1      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         2    2      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         1    1      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         2    2      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-      28      2         2    2      0.000000        1.0000           0
-      29      2         1    1      0.000000        1.0000           0
-      30      2         2    2      0.000000        1.0000           0
-      31      2         1    1      0.000000        1.0000           0
-      32      2         2    2      0.000000        1.0000           0
-      33      2         1    1      0.000000        1.0000           0
-      34      2         3    3      0.000000        1.0000           0
-      35      2         3    3      0.000000        1.0000           0
-      36      2         1    1      0.000000        1.0000           0
-      37      2         2    2      0.000000        1.0000           0
-      38      2         1    1      0.000000        1.0000           0
-      39      2         2    2      0.000000        1.0000           0
-      40      2         1    1      0.000000        1.0000           0
-      41      2         2    2      0.000000        1.0000           0
-      42      2         3    3      0.000000        1.0000           0
-      43      2         3    3      0.000000        1.0000           0
-      44      2         3    3      0.000000        1.0000           0
-      45      2         1    1      0.000000        1.0000           0
-      46      2         1    1      0.000000        1.0000           0
-      47      2         2    2      0.000000        1.0000           0
-      48      2         2    2      0.000000        1.0000           0
-      49      2         1    1      0.000000        1.0000           0
-      50      2         1    1      0.000000        1.0000           0
-      51      2         2    2      0.000000        1.0000           0
-      52      2         2    2      0.000000        1.0000           0
-      53      2         1    1      0.000000        1.0000           0
-      54      2         2    2      0.000000        1.0000           0
-      55      3         2    2      0.000000        1.0000           0
-      56      3         1    1      0.000000        1.0000           0
-      57      3         2    2      0.000000        1.0000           0
-      58      3         1    1      0.000000        1.0000           0
-      59      3         2    2      0.000000        1.0000           0
-      60      3         1    1      0.000000        1.0000           0
-      61      3         3    3      0.000000        1.0000           0
-      62      3         3    3      0.000000        1.0000           0
-      63      3         1    1      0.000000        1.0000           0
-      64      3         2    2      0.000000        1.0000           0
-      65      3         1    1      0.000000        1.0000           0
-      66      3         2    2      0.000000        1.0000           0
-      67      3         1    1      0.000000        1.0000           0
-      68      3         2    2      0.000000        1.0000           0
-      69      3         3    3      0.000000        1.0000           0
-      70      3         3    3      0.000000        1.0000           0
-      71      3         3    3      0.000000        1.0000           0
-      72      3         1    1      0.000000        1.0000           0
-      73      3         1    1      0.000000        1.0000           0
-      74      3         2    2      0.000000        1.0000           0
-      75      3         2    2      0.000000        1.0000           0
-      76      3         1    1      0.000000        1.0000           0
-      77      3         1    1      0.000000        1.0000           0
-      78      3         2    2      0.000000        1.0000           0
-      79      3         2    2      0.000000        1.0000           0
-      80      3         1    1      0.000000        1.0000           0
-      81      3         2    2      0.000000        1.0000           0
-      82      4         2    2      0.000000        1.0000           0
-      83      4         1    1      0.000000        1.0000           0
-      84      4         2    2      0.000000        1.0000           0
-      85      4         1    1      0.000000        1.0000           0
-      86      4         2    2      0.000000        1.0000           0
-      87      4         1    1      0.000000        1.0000           0
-      88      4         3    3      0.000000        1.0000           0
-      89      4         3    3      0.000000        1.0000           0
-      90      4         1    1      0.000000        1.0000           0
-      91      4         2    2      0.000000        1.0000           0
-      92      4         1    1      0.000000        1.0000           0
-      93      4         2    2      0.000000        1.0000           0
-      94      4         1    1      0.000000        1.0000           0
-      95      4         2    2      0.000000        1.0000           0
-      96      4         3    3      0.000000        1.0000           0
-      97      4         3    3      0.000000        1.0000           0
-      98      4         3    3      0.000000        1.0000           0
-      99      4         1    1      0.000000        1.0000           0
-     100      4         1    1      0.000000        1.0000           0
-     101      4         2    2      0.000000        1.0000           0
-     102      4         2    2      0.000000        1.0000           0
-     103      4         1    1      0.000000        1.0000           0
-     104      4         1    1      0.000000        1.0000           0
-     105      4         2    2      0.000000        1.0000           0
-     106      4         2    2      0.000000        1.0000           0
-     107      4         1    1      0.000000        1.0000           0
-     108      4         2    2      0.000000        1.0000           0
-     109      5         2    2      0.000000        1.0000           0
-     110      5         1    1      0.000000        1.0000           0
-     111      5         2    2      0.000000        1.0000           0
-     112      5         1    1      0.000000        1.0000           0
-     113      5         2    2      0.000000        1.0000           0
-     114      5         1    1      0.000000        1.0000           0
-     115      5         3    3      0.000000        1.0000           0
-     116      5         3    3      0.000000        1.0000           0
-     117      5         1    1      0.000000        1.0000           0
-     118      5         2    2      0.000000        1.0000           0
-     119      5         1    1      0.000000        1.0000           0
-     120      5         2    2      0.000000        1.0000           0
-     121      5         1    1      0.000000        1.0000           0
-     122      5         2    2      0.000000        1.0000           0
-     123      5         3    3      0.000000        1.0000           0
-     124      5         3    3      0.000000        1.0000           0
-     125      5         3    3      0.000000        1.0000           0
-     126      5         1    1      0.000000        1.0000           0
-     127      5         1    1      0.000000        1.0000           0
-     128      5         2    2      0.000000        1.0000           0
-     129      5         2    2      0.000000        1.0000           0
-     130      5         1    1      0.000000        1.0000           0
-     131      5         1    1      0.000000        1.0000           0
-     132      5         2    2      0.000000        1.0000           0
-     133      5         2    2      0.000000        1.0000           0
-     134      5         1    1      0.000000        1.0000           0
-     135      5         2    2      0.000000        1.0000           0
-     136      6         2    2      0.000000        1.0000           0
-     137      6         1    1      0.000000        1.0000           0
-     138      6         2    2      0.000000        1.0000           0
-     139      6         1    1      0.000000        1.0000           0
-     140      6         2    2      0.000000        1.0000           0
-     141      6         1    1      0.000000        1.0000           0
-     142      6         3    3      0.000000        1.0000           0
-     143      6         3    3      0.000000        1.0000           0
-     144      6         1    1      0.000000        1.0000           0
-     145      6         2    2      0.000000        1.0000           0
-     146      6         1    1      0.000000        1.0000           0
-     147      6         2    2      0.000000        1.0000           0
-     148      6         1    1      0.000000        1.0000           0
-     149      6         2    2      0.000000        1.0000           0
-     150      6         3    3      0.000000        1.0000           0
-     151      6         3    3      0.000000        1.0000           0
-     152      6         3    3      0.000000        1.0000           0
-     153      6         1    1      0.000000        1.0000           0
-     154      6         1    1      0.000000        1.0000           0
-     155      6         2    2      0.000000        1.0000           0
-     156      6         2    2      0.000000        1.0000           0
-     157      6         1    1      0.000000        1.0000           0
-     158      6         1    1      0.000000        1.0000           0
-     159      6         2    2      0.000000        1.0000           0
-     160      6         2    2      0.000000        1.0000           0
-     161      6         1    1      0.000000        1.0000           0
-     162      6         2    2      0.000000        1.0000           0
-     163      7         2    2      0.000000        1.0000           0
-     164      7         1    1      0.000000        1.0000           0
-     165      7         2    2      0.000000        1.0000           0
-     166      7         1    1      0.000000        1.0000           0
-     167      7         2    2      0.000000        1.0000           0
-     168      7         1    1      0.000000        1.0000           0
-     169      7         3    3      0.000000        1.0000           0
-     170      7         3    3      0.000000        1.0000           0
-     171      7         1    1      0.000000        1.0000           0
-     172      7         2    2      0.000000        1.0000           0
-     173      7         1    1      0.000000        1.0000           0
-     174      7         2    2      0.000000        1.0000           0
-     175      7         1    1      0.000000        1.0000           0
-     176      7         2    2      0.000000        1.0000           0
-     177      7         3    3      0.000000        1.0000           0
-     178      7         3    3      0.000000        1.0000           0
-     179      7         3    3      0.000000        1.0000           0
-     180      7         1    1      0.000000        1.0000           0
-     181      7         1    1      0.000000        1.0000           0
-     182      7         2    2      0.000000        1.0000           0
-     183      7         2    2      0.000000        1.0000           0
-     184      7         1    1      0.000000        1.0000           0
-     185      7         1    1      0.000000        1.0000           0
-     186      7         2    2      0.000000        1.0000           0
-     187      7         2    2      0.000000        1.0000           0
-     188      7         1    1      0.000000        1.0000           0
-     189      7         2    2      0.000000        1.0000           0
-     190      8         2    2      0.000000        1.0000           0
-     191      8         1    1      0.000000        1.0000           0
-     192      8         2    2      0.000000        1.0000           0
-     193      8         1    1      0.000000        1.0000           0
-     194      8         2    2      0.000000        1.0000           0
-     195      8         1    1      0.000000        1.0000           0
-     196      8         3    3      0.000000        1.0000           0
-     197      8         3    3      0.000000        1.0000           0
-     198      8         1    1      0.000000        1.0000           0
-     199      8         2    2      0.000000        1.0000           0
-     200      8         1    1      0.000000        1.0000           0
-     201      8         2    2      0.000000        1.0000           0
-     202      8         1    1      0.000000        1.0000           0
-     203      8         2    2      0.000000        1.0000           0
-     204      8         3    3      0.000000        1.0000           0
-     205      8         3    3      0.000000        1.0000           0
-     206      8         3    3      0.000000        1.0000           0
-     207      8         1    1      0.000000        1.0000           0
-     208      8         1    1      0.000000        1.0000           0
-     209      8         2    2      0.000000        1.0000           0
-     210      8         2    2      0.000000        1.0000           0
-     211      8         1    1      0.000000        1.0000           0
-     212      8         1    1      0.000000        1.0000           0
-     213      8         2    2      0.000000        1.0000           0
-     214      8         2    2      0.000000        1.0000           0
-     215      8         1    1      0.000000        1.0000           0
-     216      8         2    2      0.000000        1.0000           0
-     217      9         4    4      0.000000      100.0000           0
-     218      10        4    4      0.000000      100.0000           0
-     219      11        4    4      0.000000      100.0000           0
-     220      12        4    4      0.000000      100.0000           0
-     221      13        4    4      0.000000      100.0000           0
-     222      14        4    4      0.000000      100.0000           0
-     223      15        4    4      0.000000      100.0000           0
-     224      16        4    4      0.000000      100.0000           0
-
-     208 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27      28      29      29      30
-      30      31      31      32      32      33      33      34
-      34      35      35      36      36      37      37      38
-      38      39      39      40      40      41      41      42
-      42      43      43      44      44      45      45      46
-      46      47      47      48      48      49      49      50
-      50      51      51      52      52      53      53      54
-      55      56      56      57      57      58      58      59
-      59      60      60      61      61      62      62      63
-      63      64      64      65      65      66      66      67
-      67      68      68      69      69      70      70      71
-      71      72      72      73      73      74      74      75
-      75      76      76      77      77      78      78      79
-      79      80      80      81      82      83      83      84
-      84      85      85      86      86      87      87      88
-      88      89      89      90      90      91      91      92
-      92      93      93      94      94      95      95      96
-      96      97      97      98      98      99      99     100
-     100     101     101     102     102     103     103     104
-     104     105     105     106     106     107     107     108
-     109     110     110     111     111     112     112     113
-     113     114     114     115     115     116     116     117
-     117     118     118     119     119     120     120     121
-     121     122     122     123     123     124     124     125
-     125     126     126     127     127     128     128     129
-     129     130     130     131     131     132     132     133
-     133     134     134     135     136     137     137     138
-     138     139     139     140     140     141     141     142
-     142     143     143     144     144     145     145     146
-     146     147     147     148     148     149     149     150
-     150     151     151     152     152     153     153     154
-     154     155     155     156     156     157     157     158
-     158     159     159     160     160     161     161     162
-     163     164     164     165     165     166     166     167
-     167     168     168     169     169     170     170     171
-     171     172     172     173     173     174     174     175
-     175     176     176     177     177     178     178     179
-     179     180     180     181     181     182     182     183
-     183     184     184     185     185     186     186     187
-     187     188     188     189     190     191     191     192
-     192     193     193     194     194     195     195     196
-     196     197     197     198     198     199     199     200
-     200     201     201     202     202     203     203     204
-     204     205     205     206     206     207     207     208
-     208     209     209     210     210     211     211     212
-     212     213     213     214     214     215     215     216
-
-     200 !NTHETA: angles
-      13      14      15      40      41      42      67      68      69
-      94      95      96     121     122     123     148     149     150
-     175     176     177     202     203     204       7       8       9
-       6       7       8      16      17      18      34      35      36
-      33      34      35      43      44      45      61      62      63
-      60      61      62      70      71      72      88      89      90
-      87      88      89      97      98      99     115     116     117
-     114     115     116     124     125     126     142     143     144
-     141     142     143     151     152     153     169     170     171
-     168     169     170     178     179     180     196     197     198
-     195     196     197     205     206     207      15      16      17
-      42      43      44      69      70      71      96      97      98
-     123     124     125     150     151     152     177     178     179
-     204     205     206       2       3       4       4       5       6
-       9      10      11      11      12      13      29      30      31
-      31      32      33      36      37      38      38      39      40
-      56      57      58      58      59      60      63      64      65
-      65      66      67      83      84      85      85      86      87
-      90      91      92      92      93      94     110     111     112
-     112     113     114     117     118     119     119     120     121
-     137     138     139     139     140     141     144     145     146
-     146     147     148     164     165     166     166     167     168
-     171     172     173     173     174     175     191     192     193
-     193     194     195     198     199     200     200     201     202
-      14      15      16      41      42      43      68      69      70
-      95      96      97     122     123     124     149     150     151
-     176     177     178     203     204     205       1       2       3
-       3       4       5      10      11      12      12      13      14
-      25      26      27      28      29      30      30      31      32
-      37      38      39      39      40      41      52      53      54
-      55      56      57      57      58      59      64      65      66
-      66      67      68      79      80      81      82      83      84
-      84      85      86      91      92      93      93      94      95
-     106     107     108     109     110     111     111     112     113
-     118     119     120     120     121     122     133     134     135
-     136     137     138     138     139     140     145     146     147
-     147     148     149     160     161     162     163     164     165
-     165     166     167     172     173     174     174     175     176
-     187     188     189     190     191     192     192     193     194
-     199     200     201     201     202     203     214     215     216
-       5       6       7       8       9      10      32      33      34
-      35      36      37      59      60      61      62      63      64
-      86      87      88      89      90      91     113     114     115
-     116     117     118     140     141     142     143     144     145
-     167     168     169     170     171     172     194     195     196
-     197     198     199      17      18      19      44      45      46
-      71      72      73      98      99     100     125     126     127
-     152     153     154     179     180     181     206     207     208
-      18      19      20      22      23      24      21      22      23
-      45      46      47      49      50      51      48      49      50
-      72      73      74      76      77      78      75      76      77
-      99     100     101     103     104     105     102     103     104
-     126     127     128     130     131     132     129     130     131
-     153     154     155     157     158     159     156     157     158
-     180     181     182     184     185     186     183     184     185
-     207     208     209     211     212     213     210     211     212
-      19      20      21      20      21      22      23      24      25
-      24      25      26      46      47      48      47      48      49
-      50      51      52      51      52      53      73      74      75
-      74      75      76      77      78      79      78      79      80
-     100     101     102     101     102     103     104     105     106
-     105     106     107     127     128     129     128     129     130
-     131     132     133     132     133     134     154     155     156
-     155     156     157     158     159     160     159     160     161
-     181     182     183     182     183     184     185     186     187
-     186     187     188     208     209     210     209     210     211
-     212     213     214     213     214     215
-
-     152 !NPHI: dihedrals
-       1       2       3       4       2       3       4       5
-       3       4       5       6       4       5       6       7
-       8       9      10      11       9      10      11      12
-      10      11      12      13      11      12      13      14
-      12      13      14      15      15      16      17      18
-      16      17      18      19      17      18      19      20
-      18      19      20      21      19      20      21      22
-      20      21      22      23      21      22      23      24
-      22      23      24      25      23      24      25      26
-      24      25      26      27      28      29      30      31
-      29      30      31      32      30      31      32      33
-      31      32      33      34      35      36      37      38
-      36      37      38      39      37      38      39      40
-      38      39      40      41      39      40      41      42
-      42      43      44      45      43      44      45      46
-      44      45      46      47      45      46      47      48
-      46      47      48      49      47      48      49      50
-      48      49      50      51      49      50      51      52
-      50      51      52      53      51      52      53      54
-      55      56      57      58      56      57      58      59
-      57      58      59      60      58      59      60      61
-      62      63      64      65      63      64      65      66
-      64      65      66      67      65      66      67      68
-      66      67      68      69      69      70      71      72
-      70      71      72      73      71      72      73      74
-      72      73      74      75      73      74      75      76
-      74      75      76      77      75      76      77      78
-      76      77      78      79      77      78      79      80
-      78      79      80      81      82      83      84      85
-      83      84      85      86      84      85      86      87
-      85      86      87      88      89      90      91      92
-      90      91      92      93      91      92      93      94
-      92      93      94      95      93      94      95      96
-      96      97      98      99      97      98      99     100
-      98      99     100     101      99     100     101     102
-     100     101     102     103     101     102     103     104
-     102     103     104     105     103     104     105     106
-     104     105     106     107     105     106     107     108
-     109     110     111     112     110     111     112     113
-     111     112     113     114     112     113     114     115
-     116     117     118     119     117     118     119     120
-     118     119     120     121     119     120     121     122
-     120     121     122     123     123     124     125     126
-     124     125     126     127     125     126     127     128
-     126     127     128     129     127     128     129     130
-     128     129     130     131     129     130     131     132
-     130     131     132     133     131     132     133     134
-     132     133     134     135     136     137     138     139
-     137     138     139     140     138     139     140     141
-     139     140     141     142     143     144     145     146
-     144     145     146     147     145     146     147     148
-     146     147     148     149     147     148     149     150
-     150     151     152     153     151     152     153     154
-     152     153     154     155     153     154     155     156
-     154     155     156     157     155     156     157     158
-     156     157     158     159     157     158     159     160
-     158     159     160     161     159     160     161     162
-     163     164     165     166     164     165     166     167
-     165     166     167     168     166     167     168     169
-     170     171     172     173     171     172     173     174
-     172     173     174     175     173     174     175     176
-     174     175     176     177     177     178     179     180
-     178     179     180     181     179     180     181     182
-     180     181     182     183     181     182     183     184
-     182     183     184     185     183     184     185     186
-     184     185     186     187     185     186     187     188
-     186     187     188     189     190     191     192     193
-     191     192     193     194     192     193     194     195
-     193     194     195     196     197     198     199     200
-     198     199     200     201     199     200     201     202
-     200     201     202     203     201     202     203     204
-     204     205     206     207     205     206     207     208
-     206     207     208     209     207     208     209     210
-     208     209     210     211     209     210     211     212
-     210     211     212     213     211     212     213     214
-     212     213     214     215     213     214     215     216
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg
deleted file mode 100644
index c62a881b2a63a86d0c0ccd58dbfd47f523c57fdf..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001

literal 31162
zcmb5V1yozzwl*9bik0F{(c(_gP>Mr=;)S3EiUfCuLXqN9phb&26qlgIOL0$dx8NG=
z=RN22-1pq?e&0XtN=C*S$
zN&J#uQ~P*+s>g{!LVNu9uZH?~F?0+h%*S8f5&)2qkdaX_pFB<$8rEOOAR(g=prWBa
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index e43026ba9f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write('Data Bonds') {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write('Data Dihedrals') {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once('Data Angles By Type') {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
deleted file mode 100755
index 9b86809cc3..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py
+++ /dev/null
@@ -1,87 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between atoms in the 
-# protein and a chaperone provided in the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# This is stored in a tabulated force field with a singularity at a distance R.
-#
-# To calculate the table for interaction between 
-# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181
-# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 6.0 0.0   0.0 5.9 1181
-# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.60  3.1 8.0 981 True
-# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table:
-#   ./calc_chaperone_table.py 1.0 1.0 3.0 0.0   3.1 8.0 981 True
-
-from math import *
-import sys
-
-def U(r, eps, sigma, R, h):
-    #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h))
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0)
-                               - h*pow((sigma/R), 6.0))
-    xp = sigma/(r+R)
-    xm = sigma/(r-R)
-    term10 = pow(xm, 10.0) - pow(xp, 10.0)
-    term4  = pow(xm, 4.0)  - pow(xp, 4.0)
-    return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4)
-
-def F(r, eps, sigma, R, h):
-    # Formula is undefined at r=0, but you can take the limit:
-    if r <= 0:
-        return 0.0
-    product_term_a = U(r, eps, sigma, R, h) / r
-    ixp = (r+R)/sigma
-    ixm = (r-R)/sigma
-    dix_dr = 1.0/sigma
-    term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0))
-    term4  =  (4.0/sigma)*(pow(ixm, -5.0)  - pow(ixp, -5.0))
-    product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4)
-    return product_term_a + product_term_b
-    
-
-class InputError(Exception):
-    """ A generic exception object containing a string for error reporting.
-
-    """
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-    def __repr__(self):
-        return str(self)
-
-if len(sys.argv) < 8:
-    sys.stderr.write("Error: expected 7 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n")
-    sys.exit(-1)
-
-epsilon = float(sys.argv[1])
-sigma   = float(sys.argv[2])
-R       = float(sys.argv[3])
-h       = float(sys.argv[4])
-rmin    = float(sys.argv[5])
-rmax    = float(sys.argv[6])
-N       = int(sys.argv[7])
-
-subtract_Urcut = False
-if len(sys.argv) == 9:
-    subtract_Urcut = True
-rcut    = rmax
-
-for i in range(0,N):
-    r = rmin + i*(rmax-rmin)/(N-1)
-    U_r = U(r, epsilon, sigma, R, h) 
-    F_r = F(r, epsilon, sigma, R, h)
-    if subtract_Urcut:
-        U_r -= U(rcut, epsilon, sigma, R, h)
-        if (r >= rcut) or (i==N-1):
-            U_r = 0.0
-            F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 34c66418a8..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be 
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
deleted file mode 100644
index 1d37823b7a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt
+++ /dev/null
@@ -1,41 +0,0 @@
-# Here we define a trivial molecule containing only one particle.
-
-Minichaperone {
-
-  # atomID molID atomType charge   x  y  z
-
-  write("Data Atoms") {
-    $atom:C $mol @atom:C   0.0   0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C 100.0
-  }
-
-  write_once("In Settings") {
-    # If for some reason there are multiple chaperones present, 
-    # I assume that they interact repulsively (hence, L=0)
-
-    #            i     j        pairStyle                   eps sig K L
-
-    pair_coeff @atom:C @atom:C  lj/charmm/coul/charmm/inter 1.0 3.0 1 0
-
-    # Optional: define the atoms in the "chaperonins" group:
-    # (Defining a group for the chaperone makes it easy to immobilize it later.)
-
-    group chaperones type @atom:C
-  }
-
-  # Specify which pair_styles, and atom styles work well with 
-  # this model.  (Again this can be overridden later.)
-
-  write_once("In Init") {
-    units       lj
-    atom_style  full
-    pair_style  hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0
-  }
-
-} # Minichaperone
-
-# We have not specified how this particle interacts with other particles
-# besides itself.  Later on you must do this.
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
deleted file mode 100644
index 8f8c37d08b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt
+++ /dev/null
@@ -1,72 +0,0 @@
-write_once("Data Boundary") {
-  0.0  80.0  xlo xhi
-  0.0  80.0  ylo yhi
-  0.0  80.0  zlo zhi
-}
-
-
-import "1beadFrustrated_variants.lt"
-import "minichaperone.lt"
-
-
-# Create 8 proteins and 8 chaperones (2x2x2 array):
-# NOTE: Below I create multiple proteins and multiple chaperones
-#       to see what would happen. (I suspect nothing good.  In the
-#       2006 paper, only 1 protein and 1 chaperone were present.)
-
-
-proteins   = new 1beadUnfolded [2].move(40,0,0)
-                               [2].move(0,40,0)
-                               [2].move(0,0,40)
-
-chaperones = new Minichaperone [2].move(40,0,0)
-                               [2].move(0,40,0)
-                               [2].move(0,0,40)
-
-proteins[*][*][*].move(20,20,20)  # to avoid overlap with the chaperones
-
-
-
-#    If you only want 1 protein and 1 chaperone
-#    then replace the lines above with:
-#
-# protein   = new 1beadMisfolded
-# chaperone = new Minichaperone
-
-
-
-
-
-# ---- Now define interactions between the atoms in the protein ----
-# ---- (named "B", "L", "N") and the atom which represents the  ----
-# ---- chaperone ("c").  These interactions are tabulated.      ----
-
-write_once("In Settings") {
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B  table  table_minichaperone_h=0.6.dat CH_H0.6
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L  table  table_minichaperone_h=0.dat   CH_H0
-  pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N  table  table_minichaperone_h=0.dat   CH_H0
-}
-
-# Note: If you want purely repulsive spheres (crowding, h=0.0)
-#       instead of an attractive "hydrophobic" chaperone (h=0.6)
-#       then replace "table_minichaperone_h=0_6.dat CH_H0_6"
-#       with "table_minichaperone_h=0.dat CH_H0"
-#       (... or just use an ordinary Lennard-Jones interaction
-#            with sigma = 6.0 and epsilon near 0.0)
-
-
-# LAMMPS has many available force field styles (and atom styles).  Here we
-# select the ones which work well for the full combine system.  (This should 
-# override any settings made in "1beadFrustrated.lt" or "minichaperone.lt")
-
-
-write_once("In Init") {
-  units           lj
-  atom_style      full
-  bond_style      hybrid harmonic
-  angle_style     hybrid harmonic
-  dihedral_style  hybrid table spline 360
-  pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
-16 15.0 -3.94887077101 0.0799920342374
-17 16.0 -4.02862438516 0.0795021264757
-18 17.0 -4.10784885622 0.0789337203415
-19 18.0 -4.18646562704 0.0782867227197
-20 19.0 -4.26439612115 0.0775611885609
-21 20.0 -4.34156189202 0.0767573230567
-22 21.0 -4.41788477419 0.0758754834523
-23 22.0 -4.49328703609 0.0749161804868
-24 23.0 -4.56769153408 0.0738800794563
-25 24.0 -4.64102186743 0.0727680008923
-26 25.0 -4.71320253365 0.0715809208518
-27 26.0 -4.78415908407 0.0703199708131
-28 27.0 -4.85381827903 0.0689864371778
-29 28.0 -4.92210824234 0.067581760373
-30 29.0 -4.98895861476 0.0661075335571
-31 30.0 -5.05430070586 0.0645655009259
-32 31.0 -5.11806764409 0.0629575556235
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-34 33.0 -5.24061855376 0.0595522290273
-35 34.0 -5.29927919225 0.0577593544584
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-40 39.0 -5.56418751203 0.0479951432253
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-331 330.0 -0.862925547807 0.042685941334
-332 331.0 -0.906336334692 0.0441356272615
-333 332.0 -0.951196567028 0.045584604448
-334 333.0 -0.997504838648 0.0470314640498
-335 334.0 -1.04525829294 0.048474714408
-336 335.0 -1.09445254125 0.0499127835288
-337 336.0 -1.1450815839 0.0513440218749
-338 337.0 -1.1971377342 0.0527667054614
-339 338.0 -1.25061154564 0.0541790392498
-340 339.0 -1.30549174267 0.0555791608316
-341 340.0 -1.36176515529 0.0569651443923
-342 341.0 -1.41941665773 0.0583350049463
-343 342.0 -1.47842911151 0.0596867028317
-344 343.0 -1.53878331313 0.061018148454
-345 344.0 -1.60045794659 0.0623272072653
-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
-348 347.0 -1.79315873807 0.0660981537565
-349 348.0 -1.85985831882 0.0672956071568
-350 349.0 -1.92773877092 0.0684595158069
-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
-355 354.0 -2.28355983986 0.0736957705223
-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
-100 99.0 -4.88957951348 -0.0225144636776
-101 100.0 -4.86754394953 -0.0215454459053
-102 101.0 -4.84651060724 -0.0205104764546
-103 102.0 -4.8265440452 -0.01941236611
-104 103.0 -4.80770593836 -0.0182540703564
-105 104.0 -4.79005493648 -0.0170386830008
-106 105.0 -4.77364652914 -0.0157694294583
-107 106.0 -4.7585329176 -0.0144496597171
-108 107.0 -4.74476289391 -0.0130828410011
-109 108.0 -4.73238172744 -0.0116725501446
-110 109.0 -4.72143105919 -0.0102224657007
-111 110.0 -4.71194880414 -0.00873635979846
-112 111.0 -4.70396906182 -0.0072180897712
-113 112.0 -4.69752203541 -0.00567158957449
-114 113.0 -4.69263395945 -0.00410086101469
-115 114.0 -4.68932703648 -0.00250996480925
-116 115.0 -4.68761938265 -0.000903011500147
-117 116.0 -4.68752498248 0.00071584775762
-118 117.0 -4.68905365291 0.00234243051027
-119 118.0 -4.69221101668 0.00397253239976
-120 119.0 -4.69699848518 0.00560193661579
-121 120.0 -4.70341325069 0.00722642338265
-122 121.0 -4.71144828821 0.00884177945771
-123 122.0 -4.72109236669 0.0104438076188
-124 123.0 -4.73233006984 0.0120283361174
-125 124.0 -4.74514182625 0.0135912280748
-126 125.0 -4.75950394898 0.0151283907985
-127 126.0 -4.77538868431 0.0166357849963
-128 127.0 -4.79276426974 0.0181094338658
-129 128.0 -4.81159500092 0.0195454320375
-130 129.0 -4.83184130754 0.0209399543498
-131 130.0 -4.8534598378 0.0222892644342
-132 131.0 -4.87640355143 0.0235897230915
-133 132.0 -4.90062182095 0.0248377964369
-134 133.0 -4.92606054096 0.0260300637961
-135 134.0 -4.95266224518 0.0271632253326
-136 135.0 -4.98036623096 0.028234109388
-137 136.0 -5.00910869107 0.0292396795182
-138 137.0 -5.03882285221 0.0301770412082
-139 138.0 -5.06943912022 0.0310434482505
-140 139.0 -5.10088523142 0.0318363087705
-141 140.0 -5.13308640979 0.0325531908865
-142 141.0 -5.16596552963 0.0331918279898
-143 142.0 -5.19944328334 0.0337501236332
-144 143.0 -5.23343835383 0.0342261560164
-145 144.0 -5.26786759123 0.0346181820585
-146 145.0 -5.30264619353 0.0349246410472
-147 146.0 -5.33768789051 0.0351441578585
-148 147.0 -5.37290513082 0.0352755457383
-149 148.0 -5.40820927152 0.0353178086401
-150 149.0 -5.4435107698 0.0352701431151
-151 150.0 -5.4787193763 0.0351319397498
-152 151.0 -5.51374432971 0.0349027841491
-153 152.0 -5.54849455206 0.0345824574643
-154 153.0 -5.58287884436 0.0341709364636
-155 154.0 -5.61680608206 0.0336683931487
-156 155.0 -5.65018540988 0.0330751939177
-157 156.0 -5.68292643563 0.0323918982779
-158 157.0 -5.71493942249 0.0316192571138
-159 158.0 -5.74613547931 0.0307582105139
-160 159.0 -5.77642674856 0.029809885165
-161 160.0 -5.80572659147 0.0287755913197
-162 161.0 -5.83394976986 0.0276568193473
-163 162.0 -5.86101262442 0.0264552358763
-164 163.0 -5.8868332488 0.025172679541
-165 164.0 -5.91133165941 0.0238111563427
-166 165.0 -5.93442996024 0.0223728346376
-167 166.0 -5.95605250261 0.0208600397671
-168 167.0 -5.97612603931 0.0192752483425
-169 168.0 -5.99457987285 0.0176210822011
-170 169.0 -6.01134599757 0.015900302049
-171 170.0 -6.02635923519 0.014115800807
-172 171.0 -6.03955736358 0.0122705966784
-173 172.0 -6.05088123845 0.0103678259555
-174 173.0 -6.0602749078 0.00841073558436
-175 174.0 -6.06768571866 0.00640267550713
-176 175.0 -6.0730644163 0.00434709080102
-177 176.0 -6.07636523524 0.00224751363529
-178 177.0 -6.07754598232 0.000107555066143
-179 178.0 -6.07656811141 -0.00206910330914
-180 179.0 -6.07339678973 -0.00427871781763
-181 180.0 -6.06800095563 -0.00651749127408
-182 181.0 -6.06035336781 -0.00878158162059
-183 182.0 -6.05043064586 -0.0110671106207
-184 183.0 -6.03821330204 -0.0133701725859
-185 184.0 -6.02368576439 -0.0156868431131
-186 185.0 -6.00683639108 -0.0180131878107
-187 186.0 -5.98765747603 -0.0203452709919
-188 187.0 -5.96614524589 -0.0226791643135
-189 188.0 -5.94229984843 -0.025010955339
-190 189.0 -5.91612533236 -0.0273367560054
-191 190.0 -5.88762961878 -0.0296527109716
-192 191.0 -5.85682446433 -0.0319550058299
-193 192.0 -5.82372541626 -0.0342398751598
-194 193.0 -5.78835175943 -0.0365036104045
-195 194.0 -5.75072645562 -0.0387425675516
-196 195.0 -5.71087607524 -0.0409531746008
-197 196.0 -5.66883072166 -0.0431319387984
-198 197.0 -5.62462394846 -0.0452754536249
-199 198.0 -5.57829266983 -0.0473804055171
-200 199.0 -5.5298770643 -0.0494435803104
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-210 209.0 -4.94203426529 -0.0671528821253
-211 210.0 -4.87416284794 -0.0685783031513
-212 211.0 -4.80490122327 -0.0699330363936
-213 212.0 -4.7343208347 -0.0712155960973
-214 213.0 -4.66249453466 -0.0724246501921
-215 214.0 -4.58949643037 -0.0735590213066
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-221 220.0 -4.13116891218 -0.0787505371538
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-223 222.0 -3.97251072229 -0.0798552935693
-224 223.0 -3.89243153076 -0.0802900558785
-225 224.0 -3.81195661404 -0.0806468123209
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-228 227.0 -3.56893240921 -0.0812545264246
-229 228.0 -3.48764620813 -0.0813054090744
-230 229.0 -3.4063463509 -0.0812820162266
-231 230.0 -3.32510656064 -0.0811854723104
-232 231.0 -3.24399937793 -0.081017017134
-233 232.0 -3.16309604794 -0.0807780007742
-234 233.0 -3.08246641287 -0.0804698782381
-235 234.0 -3.00217880976 -0.0800942039176
-236 235.0 -2.92229997393 -0.079652625851
-237 236.0 -2.84289494829 -0.0791468798106
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-360 359.0 -2.48521512832 0.072569481568
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
deleted file mode 100644
index d2b1ed3aaf..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat
+++ /dev/null
@@ -1,988 +0,0 @@
-# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6)
-# Generated using:
-# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True
-
-CH_H0.6
-N 981 R 3.1 8.0
-
-1 3.1 24321971157.7 2.4400451019e+12
-2 3.105 14907528428.0 1.42456746092e+12
-3 3.11 9347010266.92 8.52735030437e+11
-4 3.115 5983057175.03 5.22187648991e+11
-5 3.12 3902942155.05 3.26496996649e+11
-6 3.125 2590648415.38 2.0808159227e+11
-7 3.13 1747350825.1 1.34970444886e+11
-8 3.135 1196139798.89 88984974583.5
-9 3.14 830130182.341 59559787515.6
-10 3.145 583518174.975 40428507749.3
-11 3.15 415078797.287 27803974550.9
-12 3.155 298562827.719 19356989964.4
-13 3.16 217001769.743 13631486848.5
-14 3.165 159270305.159 9703243449.66
-15 3.17 117976881.962 6977184032.49
-16 3.175 88149161.6455 5064988683.98
-17 3.18 66402860.1298 3710042118.5
-18 3.185 50409022.6215 2740737360.59
-19 3.19 38548170.6708 2041021063.98
-20 3.195 29683036.1074 1531572773.33
-21 3.2 23007502.8905 1157631256.92
-22 3.205 17945109.6836 881028781.898
-23 3.21 14080149.2893 674921399.554
-24 3.215 11110438.2418 520266326.167
-25 3.22 8814639.75879 403443800.764
-26 3.225 7029455.47123 314636408.027
-27 3.23 5633571.16439 246714657.082
-28 3.235 4536265.59262 194464091.949
-29 3.24 3669265.83647 154044868.616
-30 3.245 2980881.1453 122610915.077
-31 3.25 2431748.15466 98039536.8272
-32 3.255 1991724.07297 78738058.3506
-33 3.26 1637603.46485 63504600.2322
-34 3.265 1351429.90872 51427172.534
-35 3.27 1119240.11293 41810074.9071
-36 3.275 930124.378436 34119886.2947
-37 3.28 775519.857832 27945597.578
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-55 3.37 46348.8930587 1269329.84244
-56 3.375 40453.7990113 1093465.44786
-57 3.38 35370.6146686 943803.998782
-58 3.385 30979.0803706 816173.162054
-59 3.39 27177.9744013 707106.743488
-60 3.395 23881.9094124 613718.268337
-61 3.4 21018.6991377 533598.403624
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-63 3.41 16355.4608211 405427.532611
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-76 3.475 3646.89404446 78633.6696895
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
deleted file mode 100644
index 82eaa7e158..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat
+++ /dev/null
@@ -1,989 +0,0 @@
-# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0)
-# Generated using:
-# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True
-
-CH_H0
-N 981 R 3.1 8.0
-
-1 3.1 24322007640.7 2.44004657299e+12
-2 3.105 14907558394.3 1.42456861215e+12
-3 3.11 9347035105.18 8.52735941633e+11
-4 3.115 5983077933.86 5.22188377701e+11
-5 3.12 3902959636.31 3.26497584961e+11
-6 3.125 2590663239.27 2.08082071378e+11
-7 3.13 1747363476.38 1.34970838198e+11
-8 3.135 1196150660.14 88985299862.7
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-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
deleted file mode 100644
index 0cde82b1f5..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min
+++ /dev/null
@@ -1,24 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# Optional: Make sure the pairwise energies look reasonable:
-pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0
-pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0
-pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
deleted file mode 100644
index d28f48dd88..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment the line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.25 0.25 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          5000     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		1000000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT
deleted file mode 100644
index 77af3de15a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT
+++ /dev/null
@@ -1,29 +0,0 @@
-# This directory demonstrates how to run a short simulation of 
-# the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# During this short simulation (run_short_sim.nvt.in) the protein evolves 
-# from an unfolded initial conformation to a misfolded conformation.
-# (Visualize using VMD.  Note: It can take hundreds of millions of 
-#  timesteps to escape from this conformation and reach the folded state.)
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
deleted file mode 100755
index 6c5417239b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh
+++ /dev/null
@@ -1,21 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-# -----------------------------------
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...).  Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min              # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run_short_sim.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
deleted file mode 100755
index df49f4384f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index c7f8572b29..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,85 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      27 !NATOM
-       1      1         2    2      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         1    1      0.000000        1.0000           0
-       5      1         2    2      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         3    3      0.000000        1.0000           0
-       8      1         3    3      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         2    2      0.000000        1.0000           0
-      11      1         1    1      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         2    2      0.000000        1.0000           0
-      15      1         3    3      0.000000        1.0000           0
-      16      1         3    3      0.000000        1.0000           0
-      17      1         3    3      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         1    1      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         2    2      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         1    1      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         2    2      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-
-      26 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27
-
-      25 !NTHETA: angles
-      13      14      15       7       8       9       6       7       8
-      16      17      18      15      16      17       2       3       4
-       4       5       6       9      10      11      11      12      13
-      14      15      16       1       2       3       3       4       5
-      10      11      12      12      13      14      25      26      27
-       5       6       7       8       9      10      17      18      19
-      18      19      20      22      23      24      21      22      23
-      19      20      21      20      21      22      23      24      25
-      24      25      26
-
-      19 !NPHI: dihedrals
-       1       2       3       4       2       3       4       5
-       3       4       5       6       4       5       6       7
-       8       9      10      11       9      10      11      12
-      10      11      12      13      11      12      13      14
-      12      13      14      15      15      16      17      18
-      16      17      18      19      17      18      19      20
-      18      19      20      21      19      20      21      22
-      20      21      22      23      21      22      23      24
-      22      23      24      25      23      24      25      26
-      24      25      26      27
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
deleted file mode 100644
index 074b55c735..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt
+++ /dev/null
@@ -1,216 +0,0 @@
-# This file defines the "frustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadFrustrated {
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  #  AtomID  MoleculeID  AtomType  Charge  X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -0.92636654 -1.8409904 -2.1482679
-    $atom:a2  $mol  @atom:B  0.0   -0.57313354 -1.0670787 -1.6182341
-    $atom:a3  $mol  @atom:L  0.0   -0.85707399 -1.2358703 -0.69350966
-    $atom:a4  $mol  @atom:B  0.0   -0.44231274 -0.4584993 -0.23418709
-    $atom:a5  $mol  @atom:L  0.0   -0.75081182 -0.62868078 0.69786737
-    $atom:a6  $mol  @atom:B  0.0   -0.36201977 0.11619615 1.2249098
-    $atom:a7  $mol  @atom:N  0.0   -0.63708237 -0.15973084 2.1723919
-    $atom:a8  $mol  @atom:N  0.0   0.20516047 0.10417157 2.624901
-    $atom:a9  $mol  @atom:B  0.0   0.57223743 0.44728103 1.7695617
-    $atom:a10 $mol  @atom:L  0.0   0.77646279 -0.40630393 1.3168043
-    $atom:a11 $mol  @atom:B  0.0   0.45475664 -0.2077937 0.40045721
-    $atom:a12 $mol  @atom:L  0.0   0.72712495 -1.0397637 -0.087614951
-    $atom:a13 $mol  @atom:B  0.0   0.36971183 -0.85840501 -0.9933019
-    $atom:a14 $mol  @atom:L  0.0   0.74784336 -1.5700415 -1.5859217
-    $atom:a15 $mol  @atom:N  0.0   0.43423905 -1.2758917 -2.4853429
-    $atom:a16 $mol  @atom:N  0.0   0.70583191 -0.30726921 -2.4987711
-    $atom:a17 $mol  @atom:N  0.0   -0.091688915 0.23323014 -2.2051358
-    $atom:a18 $mol  @atom:B  0.0   -0.34243283 -0.035822049 -1.2644719
-    $atom:a19 $mol  @atom:B  0.0   0.41961247 0.18475451 -0.65971014
-    $atom:a20 $mol  @atom:L  0.0   0.51968465 1.1546791 -0.77877053
-    $atom:a21 $mol  @atom:L  0.0   -0.40827985 1.2765273 -0.52550748
-    $atom:a22 $mol  @atom:B  0.0   -0.368141 0.58090904 0.19152224
-    $atom:a23 $mol  @atom:B  0.0   0.40327249 0.86101769 0.7336255
-    $atom:a24 $mol  @atom:L  0.0   0.22707289 1.8326235 0.89673346
-    $atom:a25 $mol  @atom:L  0.0   -0.66500182 1.7285809 1.2783166
-    $atom:a26 $mol  @atom:B  0.0   -0.39205603 1.0475436 1.9328097
-    $atom:a27 $mol  @atom:L  0.0   0.25339027 1.5246265 2.5388463
-  }
-
-  # bond-ID   bond-Type      atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-
-    $dihedral:d1  @dihedral:beta  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2  @dihedral:beta  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3  @dihedral:beta  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4  @dihedral:beta  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d5  \@dihedral:turn  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    # \$dihedral:d6  \@dihedral:turn  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    # \$dihedral:d7  \@dihedral:turn  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-
-    $dihedral:d8  @dihedral:beta  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9  @dihedral:beta  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10  @dihedral:beta  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11  @dihedral:beta  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12  @dihedral:beta  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-
-    #    Dihedral angle forces in the turn regions were switched off
-    #    (in this model) so just I comment them out (and \ the variable names).
-    # \$dihedral:d13  \@dihedral:turn  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    # \$dihedral:d14  \@dihedral:turn  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-
-    $dihedral:d15  @dihedral:alpha  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16  @dihedral:alpha  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17  @dihedral:alpha  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18  @dihedral:alpha  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19  @dihedral:alpha  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20  @dihedral:alpha  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21  @dihedral:alpha  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22  @dihedral:alpha  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23  @dihedral:alpha  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24  @dihedral:alpha  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadFrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-
-  # We use tabular dihedral potentials to implement the dihedral forces.
-  # (Actually there is a way to use Fourier series, using multiple charmm 
-  #  style dihedral interactions, but it's slower and messier.)
-
-  write_once("In Settings") {
-    #                              style           file                 keyword
-    dihedral_coeff @dihedral:alpha table  table_dihedral_frustrated.dat FRUSTRATED_ALPHA
-    dihedral_coeff @dihedral:beta  table  table_dihedral_frustrated.dat FRUSTRATED_BETA
-    # No need to specify dihedral interactions in the turn regions. (none exist)
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadFrustrated" protein model ---
-    # ---            (These can be overridden later.)             ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid table spline 360
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadFrustrated
-
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
deleted file mode 100644
index 54e2de4376..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt
+++ /dev/null
@@ -1,85 +0,0 @@
-import "1beadFrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadMisfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated".
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0   -0.69801399 -0.22114168 -1.9464876
-    $atom:a2   $mol   @atom:B    0.0   -0.40921658 -0.027063664 -1.0033251
-    $atom:a3   $mol   @atom:L    0.0   0.10259348 0.80836418 -1.0737085
-    $atom:a4   $mol   @atom:B    0.0   0.25857916 1.0054984 -0.11621451
-    $atom:a5   $mol   @atom:L    0.0   0.8258629 1.8325549 -0.18529135
-    $atom:a6   $mol   @atom:B    0.0   0.91366257 2.1950317 0.74175977
-    $atom:a7   $mol   @atom:N    0.0   1.4399539 1.554238 1.2994409
-    $atom:a8   $mol   @atom:N    0.0   0.73372573 1.0161012 1.7397275
-    $atom:a9   $mol   @atom:B    0.0   0.26608782 0.65302497 0.94353938
-    $atom:a10  $mol   @atom:L    0.0   0.97442305 0.13574211 0.50586398
-    $atom:a11  $mol   @atom:B    0.0   0.35889617 -0.18247555 -0.1764186
-    $atom:a12  $mol   @atom:L    0.0   0.87151735 -0.77260824 -0.75240916
-    $atom:a13  $mol   @atom:B    0.0   0.047726486 -1.0530682 -1.1902704
-    $atom:a14  $mol   @atom:L    0.0   0.34530697 -1.7476773 -1.8393331
-    $atom:a15  $mol   @atom:N    0.0   0.65865186 -2.45948 -1.2167056
-    $atom:a16  $mol   @atom:N    0.0   -0.16534524 -2.6219442 -0.67112167
-    $atom:a17  $mol   @atom:N    0.0   -0.010590421 -2.2445242 0.24748633
-    $atom:a18  $mol   @atom:B    0.0   0.18135771 -1.2564919 0.1767523
-    $atom:a19  $mol   @atom:B    0.0   -0.57472665 -0.82852797 -0.27027791
-    $atom:a20  $mol   @atom:L    0.0   -1.3967448 -1.0516787 0.24247346
-    $atom:a21  $mol   @atom:L    0.0   -1.003428 -0.85642681 1.1107555
-    $atom:a22  $mol   @atom:B    0.0   -0.25156735 -0.3182346 0.74262946
-    $atom:a23  $mol   @atom:B    0.0   -0.61751956 0.30115562 0.070426493
-    $atom:a24  $mol   @atom:L    0.0   -1.3347934 0.83310182 0.52625934
-    $atom:a25  $mol   @atom:L    0.0   -0.83315257 1.270904 1.2564086
-    $atom:a26  $mol   @atom:B    0.0   -0.10469759 1.6988523 0.72597181
-    $atom:a27  $mol   @atom:L    0.0   -0.57854905 2.3367737 0.11206868
-  }
-
-} # 1beadMisfolded
-
-
-1beadUnfolded inherits 1beadFrustrated {
-
-  # This molecule "inherits" all of its features from "1beadFrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write('Data Atoms') {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
deleted file mode 100755
index 34c66418a8..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py
+++ /dev/null
@@ -1,67 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of dihedral angle interactions used in the alpha-helix
-# and beta-sheet regions of the frustrated protein model described in
-#  provided in figure 8 of the supplemental materials section of:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# Note that the "A" and "B" parameters were incorrectly reported to be 
-# 5.4*epsilon and 6.0*epsilon.  The values used were 5.6 and 6.0 epsilon.
-# The phiA and phiB values were 57.29577951308232 degrees (1 rad) 
-# and 180 degrees, respectively.  Both expA and expB were 6.0.
-#
-# To generate the table used for the alpha-helix (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-# To generate the table used for the beta-sheets (1 degree resolution) use this:
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-#
-# (If you're curious as to why I set the location of the minima at phi_alpha
-#  to 1.0 radians (57.2957795 degrees), there was no particularly good reason.
-#  I think the correct value turns out to be something closer to 50 degrees.)
-
-
-from math import *
-import sys
-
-
-# The previous version included the repulsive core term
-def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = pow(cos(0.5*(phi-phiA)*conv_units), expA)
-    termB = pow(cos(0.5*(phi-phiB)*conv_units), expB)
-    return -A*termA - B*termB
-
-# The previous version included the repulsive core term
-def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False):
-    conv_units = pi/180.0
-    if use_radians:
-        conv_units = 1.0
-    termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * 
-             expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0))
-    termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * 
-             expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0))
-    return -conv_units*(A*termA + B*termB)
-
-if len(sys.argv) != 10:
-    sys.stderr.write("Error: expected 9 arguments:\n"
-                     "\n"
-                     "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n")
-    sys.exit(-1)
-
-A       = float(sys.argv[1])
-phiA    = float(sys.argv[2])
-expA    = float(sys.argv[3])
-B       = float(sys.argv[4])
-phiB    = float(sys.argv[5])
-expB    = float(sys.argv[6])
-phi_min = float(sys.argv[7])
-phi_max = float(sys.argv[8])
-N       =   int(sys.argv[9])
-
-for i in range(0,N):
-    phi = phi_min + i*(phi_max - phi_min)/(N-1)
-    U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False)
-    print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
deleted file mode 100644
index a27595559e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "1beadFrustrated_variants.lt"
-
-
-protein  =  new 1beadUnfolded
-
-
-
-# Note: The protein begins in an "Unfolded" conformation.  If instead
-#       you want it to begin in the folded or misfolded conformations use:
-# protein  =  new 1beadFrustrated   # or
-# protein  =  new 1beadMisfolded
-
-
-
-# ("27.0" is the length of the protein when maximally extended)
-write_once("Data Boundary") {
-  0.0  27.0  xlo xhi
-  0.0  27.0  ylo yhi
-  0.0  27.0  zlo zhi
-}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
deleted file mode 100644
index d660fee308..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat
+++ /dev/null
@@ -1,735 +0,0 @@
-# Table of the potential and its negative derivative for frustrated alpha helix
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-# ./calc_dihedral_table.py 6.0 57.29577951308232 6  5.6 180 6  0.0 359  360
-
-FRUSTRATED_ALPHA
-N 360 DEGREES
-
-1 0.0 -2.74081145103 0.0783990792662
-2 1.0 -2.81950869101 0.0789852583442
-3 2.0 -2.89876136749 0.0795096391909
-4 3.0 -2.97850675562 0.0799703813963
-5 4.0 -3.05868032959 0.0803657243943
-6 5.0 -3.13921584545 0.0806939935737
-7 6.0 -3.22004543014 0.0809536062381
-8 7.0 -3.30109967628 0.0811430773977
-9 8.0 -3.38230774267 0.0812610253741
-10 9.0 -3.46359746038 0.0813061772009
-11 10.0 -3.54489544401 0.0812773738039
-12 11.0 -3.62612720812 0.0811735749433
-13 12.0 -3.70721728841 0.0809938639029
-14 13.0 -3.78808936748 0.080737451911
-15 14.0 -3.86866640485 0.0804036822781
-16 15.0 -3.94887077101 0.0799920342374
-17 16.0 -4.02862438516 0.0795021264757
-18 17.0 -4.10784885622 0.0789337203415
-19 18.0 -4.18646562704 0.0782867227197
-20 19.0 -4.26439612115 0.0775611885609
-21 20.0 -4.34156189202 0.0767573230567
-22 21.0 -4.41788477419 0.0758754834523
-23 22.0 -4.49328703609 0.0749161804868
-24 23.0 -4.56769153408 0.0738800794563
-25 24.0 -4.64102186743 0.0727680008923
-26 25.0 -4.71320253365 0.0715809208518
-27 26.0 -4.78415908407 0.0703199708131
-28 27.0 -4.85381827903 0.0689864371778
-29 28.0 -4.92210824234 0.067581760373
-30 29.0 -4.98895861476 0.0661075335571
-31 30.0 -5.05430070586 0.0645655009259
-32 31.0 -5.11806764409 0.0629575556235
-33 32.0 -5.18019452449 0.061285737258
-34 33.0 -5.24061855376 0.0595522290273
-35 34.0 -5.29927919225 0.0577593544584
-36 35.0 -5.3561182925 0.0559095737673
-37 36.0 -5.41108023395 0.0540054798439
-38 37.0 -5.46411205346 0.0520497938726
-39 38.0 -5.51516357127 0.0500453605949
-40 39.0 -5.56418751203 0.0479951432253
-41 40.0 -5.61113962059 0.0459022180302
-42 41.0 -5.65597877221 0.0437697685824
-43 42.0 -5.69866707689 0.0416010797029
-44 43.0 -5.7391699774 0.0393995311046
-45 44.0 -5.77745634094 0.0371685907508
-46 45.0 -5.81349854393 0.034911807945
-47 46.0 -5.84727254977 0.0326328061676
-48 47.0 -5.87875797937 0.030335275675
-49 48.0 -5.90793817411 0.0280229658805
-50 49.0 -5.93480025113 0.0256996775336
-51 50.0 -5.95933515063 0.0233692547166
-52 51.0 -5.98153767519 0.0210355766777
-53 52.0 -6.00140652074 0.0187025495211
-54 53.0 -6.01894429926 0.016374097773
-55 54.0 -6.03415755288 0.0140541558448
-56 55.0 -6.04705675953 0.0117466594146
-57 56.0 -6.05765632981 0.00945553674764
-58 57.0 -6.06597459526 0.00718469997761
-59 58.0 -6.07203378786 0.00493803637051
-60 59.0 -6.07586001075 0.00271939959245
-61 60.0 -6.07748320034 0.000532601003776
-62 61.0 -6.07693707962 -0.00161859899905
-63 62.0 -6.07425910291 -0.00373049957158
-64 63.0 -6.06949039207 -0.00579946791801
-65 64.0 -6.06267566421 -0.00782194767468
-66 65.0 -6.05386315117 -0.00979446715893
-67 66.0 -6.04310451074 -0.0117136474624
-68 67.0 -6.03045472992 -0.0135762103679
-69 68.0 -6.01597202036 -0.0153789860691
-70 69.0 -5.99971770618 -0.0171189206741
-71 70.0 -5.98175610439 -0.0187930834719
-72 71.0 -5.9621543982 -0.0203986739443
-73 72.0 -5.9409825034 -0.0219330285036
-74 73.0 -5.91831292823 -0.0233936269399
-75 74.0 -5.89422062685 -0.0247780985587
-76 75.0 -5.86878284696 -0.0260842279959
-77 76.0 -5.84207897162 -0.0273099606906
-78 77.0 -5.81419035593 -0.0284534080045
-79 78.0 -5.78520015867 -0.0295128519729
-80 79.0 -5.7551931694 -0.0304867496727
-81 80.0 -5.72425563141 -0.0313737371989
-82 81.0 -5.6924750609 -0.0321726332348
-83 82.0 -5.65994006273 -0.0328824422092
-84 83.0 -5.62674014332 -0.0335023570292
-85 84.0 -5.59296552097 -0.0340317613814
-86 85.0 -5.55870693409 -0.0344702315961
-87 86.0 -5.52405544786 -0.0348175380654
-88 87.0 -5.48910225957 -0.0350736462148
-89 88.0 -5.45393850338 -0.0352387170203
-90 89.0 -5.41865505462 -0.0353131070729
-91 90.0 -5.38334233438 -0.0352973681855
-92 91.0 -5.34809011465 -0.0351922465446
-93 92.0 -5.31298732458 -0.0349986814067
-94 93.0 -5.27812185824 -0.034717803342
-95 94.0 -5.24358038438 -0.0343509320285
-96 95.0 -5.2094481586 -0.0338995736008
-97 96.0 -5.17580883839 -0.0333654175598
-98 97.0 -5.14274430152 -0.0327503332496
-99 98.0 -5.11033446814 -0.0320563659092
-100 99.0 -5.07865712698 -0.0312857323082
-101 100.0 -5.04778776623 -0.0304408159764
-102 101.0 -5.01779940929 -0.0295241620384
-103 102.0 -4.98876245596 -0.0285384716647
-104 103.0 -4.96074452928 -0.0274865961525
-105 104.0 -4.93381032851 -0.0263715306507
-106 105.0 -4.90802148862 -0.0251964075427
-107 106.0 -4.88343644644 -0.0239644895038
-108 107.0 -4.86011031397 -0.0226791622487
-109 108.0 -4.83809475914 -0.0213439269874
-110 109.0 -4.81743789414 -0.0199623926068
-111 110.0 -4.79818417182 -0.0185382675969
-112 111.0 -4.78037429015 -0.0170753517415
-113 112.0 -4.76404510526 -0.0155775275918
-114 113.0 -4.74922955293 -0.0140487517461
-115 114.0 -4.73595657904 -0.0124930459538
-116 115.0 -4.7242510789 -0.0109144880672
-117 116.0 -4.71413384576 -0.00931720286182
-118 117.0 -4.70562152846 -0.00770535274772
-119 118.0 -4.69872659855 -0.00608312839491
-120 119.0 -4.69345732669 -0.00445473929448
-121 120.0 -4.6898177686 -0.00282440427898
-122 121.0 -4.68780776044 -0.00119634202478
-123 122.0 -4.68742292374 0.000425238440527
-124 123.0 -4.68865467977 0.0020361472029
-125 124.0 -4.69149027336 0.00363222287571
-126 125.0 -4.69591280613 0.00520934194008
-127 126.0 -4.70190127895 0.0067634279891
-128 127.0 -4.70943064365 0.00829046085365
-129 128.0 -4.71847186379 0.00978648558781
-130 129.0 -4.72899198423 0.0112476212922
-131 130.0 -4.74095420961 0.0126700697544
-132 131.0 -4.7543179912 0.0140501238848
-133 132.0 -4.76903912216 0.0153841759291
-134 133.0 -4.78506984093 0.0166687254364
-135 134.0 -4.80235894235 0.0179003869651
-136 135.0 -4.82085189642 0.0190758975074
-137 136.0 -4.84049097437 0.0201921236154
-138 137.0 -4.86121538156 0.0212460682116
-139 138.0 -4.88296139722 0.0222348770682
-140 139.0 -4.90566252032 0.0231558449399
-141 140.0 -4.9292496215 0.0240064213355
-142 141.0 -4.95365110055 0.0247842159162
-143 142.0 -4.97879304911 0.0254870035063
-144 143.0 -5.00459941816 0.0261127287073
-145 144.0 -5.03099218995 0.0266595101027
-146 145.0 -5.05789155387 0.0271256440463
-147 146.0 -5.08521608601 0.0275096080241
-148 147.0 -5.11288293171 0.0278100635833
-149 148.0 -5.14080799097 0.0280258588231
-150 149.0 -5.16890610603 0.0281560304409
-151 150.0 -5.19709125082 0.0281998053314
-152 151.0 -5.22527672173 0.0281566017347
-153 152.0 -5.25337532941 0.0280260299338
-154 153.0 -5.28129959092 0.0278078924984
-155 154.0 -5.30896192196 0.0275021840788
-156 155.0 -5.33627482866 0.0271090907491
-157 156.0 -5.36315109852 0.0266289889046
-158 157.0 -5.38950398994 0.026062443717
-159 158.0 -5.41524742011 0.0254102071518
-160 159.0 -5.44029615055 0.0246732155563
-161 160.0 -5.46456597019 0.0238525868232
-162 161.0 -5.48797387528 0.0229496171403
-163 162.0 -5.51043824587 0.0219657773349
-164 163.0 -5.53187901853 0.0209027088232
-165 164.0 -5.55221785468 0.0197622191769
-166 165.0 -5.57137830441 0.0185462773191
-167 166.0 -5.58928596528 0.0172570083629
-168 167.0 -5.60586863576 0.0158966881068
-169 168.0 -5.62105646307 0.0144677372016
-170 169.0 -5.63478208493 0.0129727150063
-171 170.0 -5.64698076513 0.0114143131467
-172 171.0 -5.65759052241 0.00979534879707
-173 172.0 -5.66655225257 0.00811875770075
-174 173.0 -5.67380984344 0.00638758694863
-175 174.0 -5.67931028251 0.00460498753534
-176 175.0 -5.68300375706 0.00277420671195
-177 176.0 -5.68484374646 0.000898580155594
-178 177.0 -5.68478710669 -0.00101847602368
-179 178.0 -5.68279414663 -0.00297347341791
-180 179.0 -5.67882869631 -0.00496285957718
-181 180.0 -5.67285816674 -0.00698302636509
-182 181.0 -5.6648536014 -0.00903031839234
-183 182.0 -5.65478971926 -0.0111010415069
-184 183.0 -5.64264494925 -0.0131914713189
-185 184.0 -5.62840145627 -0.0152978617389
-186 185.0 -5.6120451586 -0.017416453508
-187 186.0 -5.59356573683 -0.0195434826976
-188 187.0 -5.57295663425 -0.0216751891584
-189 188.0 -5.55021504898 -0.0238078248974
-190 189.0 -5.52534191754 -0.0259376623617
-191 190.0 -5.4983418904 -0.0280610026087
-192 191.0 -5.46922329932 -0.0301741833429
-193 192.0 -5.43799811672 -0.0322735868002
-194 193.0 -5.40468190731 -0.0343556474589
-195 194.0 -5.36929377207 -0.0364168595607
-196 195.0 -5.33185628476 -0.0384537844225
-197 196.0 -5.29239542138 -0.0404630575223
-198 197.0 -5.25094048245 -0.0424413953416
-199 198.0 -5.20752400881 -0.0443856019501
-200 199.0 -5.16218169074 -0.0462925753151
-201 200.0 -5.11495227114 -0.0481593133234
-202 201.0 -5.06587744261 -0.0499829195012
-203 202.0 -5.01500173918 -0.0517606084187
-204 203.0 -4.96237242264 -0.0534897107689
-205 204.0 -4.90803936404 -0.055167678109
-206 205.0 -4.85205492059 -0.0567920872546
-207 206.0 -4.79447380837 -0.0583606443179
-208 207.0 -4.73535297113 -0.0598711883816
-209 208.0 -4.6747514457 -0.0613216948024
-210 209.0 -4.61273022413 -0.0627102781377
-211 210.0 -4.54935211328 -0.0640351946902
-212 211.0 -4.4846815919 -0.0652948446678
-213 212.0 -4.41878466581 -0.0664877739558
-214 213.0 -4.35172872155 -0.0676126754981
-215 214.0 -4.28358237872 -0.0686683902899
-216 215.0 -4.21441534165 -0.0696539079796
-217 216.0 -4.14429825061 -0.070568367083
-218 217.0 -4.07330253293 -0.0714110548116
-219 218.0 -4.00150025463 -0.0721814065199
-220 219.0 -3.92896397266 -0.072879004774
-221 220.0 -3.85576658834 -0.0735035780505
-222 221.0 -3.78198120223 -0.0740549990687
-223 222.0 -3.70768097086 -0.0745332827669
-224 223.0 -3.63293896573 -0.0749385839297
-225 224.0 -3.5578280347 -0.0752711944755
-226 225.0 -3.48242066643 -0.075531540416
-227 226.0 -3.4067888579 -0.0757201784978
-228 227.0 -3.33100398548 -0.0758377925383
-229 228.0 -3.25513667985 -0.0758851894693
-230 229.0 -3.17925670492 -0.0758632951011
-231 230.0 -3.10343284123 -0.0757731496217
-232 231.0 -3.02773277394 -0.0756159028468
-233 232.0 -2.95222298559 -0.0753928092342
-234 233.0 -2.87696865416 -0.0751052226812
-235 234.0 -2.80203355622 -0.0747545911191
-236 235.0 -2.72747997572 -0.0743424509249
-237 236.0 -2.65336861841 -0.073870421164
-238 237.0 -2.57975853208 -0.0733401976859
-239 238.0 -2.50670703279 -0.0727535470871
-240 239.0 -2.4342696372 -0.0721123005638
-241 240.0 -2.36250000104 -0.0714183476691
-242 241.0 -2.29144986396 -0.0706736299971
-243 242.0 -2.22116900065 -0.0698801348102
-244 243.0 -2.15170517837 -0.0690398886302
-245 244.0 -2.0831041209 -0.0681549508121
-246 245.0 -2.01540947892 -0.067227407119
-247 246.0 -1.94866280684 -0.0662593633171
-248 247.0 -1.88290354594 -0.0652529388105
-249 248.0 -1.81816901389 -0.0642102603325
-250 249.0 -1.7544944006 -0.0631334557138
-251 250.0 -1.69191277013 -0.0620246477436
-252 251.0 -1.6304550688 -0.0608859481423
-253 252.0 -1.57015013921 -0.059719451663
-254 253.0 -1.51102474011 -0.0585272303374
-255 254.0 -1.45310357187 -0.0573113278834
-256 255.0 -1.39640930762 -0.0560737542899
-257 256.0 -1.34096262951 -0.054816480593
-258 257.0 -1.28678227024 -0.0535414338587
-259 258.0 -1.23388505944 -0.0522504923856
-260 259.0 -1.18228597475 -0.0509454811405
-261 260.0 -1.13199819729 -0.0496281674395
-262 261.0 -1.08303317143 -0.0483002568854
-263 262.0 -1.03540066834 -0.046963389572
-264 263.0 -0.989108853377 -0.0456191365664
-265 264.0 -0.944164356669 -0.0442689966762
-266 265.0 -0.900572346917 -0.0429143935113
-267 266.0 -0.858336607922 -0.0415566728462
-268 267.0 -0.817459617608 -0.0401971002897
-269 268.0 -0.777942629232 -0.0388368592669
-270 269.0 -0.739785754436 -0.0374770493178
-271 270.0 -0.702988047855 -0.0361186847156
-272 271.0 -0.667547592939 -0.0347626934072
-273 272.0 -0.633461588675 -0.0334099162773
-274 273.0 -0.600726436882 -0.0320611067354
-275 274.0 -0.569337829756 -0.0307169306269
-276 275.0 -0.539290837348 -0.0293779664649
-277 276.0 -0.510579994645 -0.0280447059807
-278 277.0 -0.483199387947 -0.0267175549897
-279 278.0 -0.457142740217 -0.0253968345674
-280 279.0 -0.432403495111 -0.0240827825309
-281 280.0 -0.408974899365 -0.0227755552188
-282 281.0 -0.386850083265 -0.0214752295619
-283 282.0 -0.366022138902 -0.020181805438
-284 283.0 -0.346484195932 -0.0188952082997
-285 284.0 -0.328229494574 -0.0176152920667
-286 285.0 -0.311251455597 -0.0163418422722
-287 286.0 -0.295543747024 -0.0150745794496
-288 287.0 -0.28110034735 -0.0138131627512
-289 288.0 -0.267915605017 -0.0125571937823
-290 289.0 -0.255984293962 -0.011306220639
-291 290.0 -0.245301665026 -0.0100597421363
-292 291.0 -0.235863493049 -0.00881721220956
-293 292.0 -0.22766611948 -0.00757804447631
-294 293.0 -0.220706490355 -0.00634161694135
-295 294.0 -0.214982189503 -0.00510727682957
-296 295.0 -0.210491466861 -0.00387434552992
-297 296.0 -0.207233261801 -0.00264212363344
-298 297.0 -0.205207221373 -0.00140989604849
-299 298.0 -0.204413713408 -0.00017693717569
-300 299.0 -0.204853834414 0.0010574838751
-301 300.0 -0.206529412255 0.00229409804323
-302 301.0 -0.209443003569 0.00353363106913
-303 302.0 -0.213597885954 0.00477679825726
-304 303.0 -0.218998044922 0.00602429926791
-305 304.0 -0.22564815567 0.00727681295572
-306 305.0 -0.23355355972 0.00853499227222
-307 306.0 -0.2427202365 0.00979945924997
-308 307.0 -0.253154769958 0.0110708000854
-309 308.0 -0.264864310313 0.0123495603372
-310 309.0 -0.277856531075 0.0136362402565
-311 310.0 -0.292139581459 0.0149312902659
-312 311.0 -0.307722034364 0.0162351066015
-313 312.0 -0.324612830087 0.0175480271349
-314 313.0 -0.342821215943 0.0188703273888
-315 314.0 -0.362356682012 0.0202022167596
-316 315.0 -0.383228893218 0.0215438349636
-317 316.0 -0.405447617967 0.0228952487148
-318 317.0 -0.429022653586 0.0242564486517
-319 318.0 -0.45396374882 0.0256273465206
-320 319.0 -0.480280523637 0.0270077726275
-321 320.0 -0.507982386639 0.0283974735696
-322 321.0 -0.537078450328 0.029796110253
-323 322.0 -0.567577444555 0.0312032562068
-324 323.0 -0.59948762842 0.0326183962009
-325 324.0 -0.632816700956 0.0340409251716
-326 325.0 -0.667571710883 0.0354701474639
-327 326.0 -0.703758965776 0.0369052763923
-328 327.0 -0.741383940946 0.038345434125
-329 328.0 -0.780451188376 0.0397896518935
-330 329.0 -0.820964246018 0.0412368705304
-331 330.0 -0.862925547807 0.042685941334
-332 331.0 -0.906336334692 0.0441356272615
-333 332.0 -0.951196567028 0.045584604448
-334 333.0 -0.997504838648 0.0470314640498
-335 334.0 -1.04525829294 0.048474714408
-336 335.0 -1.09445254125 0.0499127835288
-337 336.0 -1.1450815839 0.0513440218749
-338 337.0 -1.1971377342 0.0527667054614
-339 338.0 -1.25061154564 0.0541790392498
-340 339.0 -1.30549174267 0.0555791608316
-341 340.0 -1.36176515529 0.0569651443923
-342 341.0 -1.41941665773 0.0583350049463
-343 342.0 -1.47842911151 0.0596867028317
-344 343.0 -1.53878331313 0.061018148454
-345 344.0 -1.60045794659 0.0623272072653
-346 345.0 -1.66342954101 0.0636117049668
-347 346.0 -1.72767243359 0.0648694329207
-348 347.0 -1.79315873807 0.0660981537565
-349 348.0 -1.85985831882 0.0672956071568
-350 349.0 -1.92773877092 0.0684595158069
-351 350.0 -1.99676540616 0.0695875914917
-352 351.0 -2.06690124527 0.0706775413231
-353 352.0 -2.13810701636 0.0717270740805
-354 353.0 -2.21034115987 0.0727339066469
-355 354.0 -2.28355983986 0.0736957705223
-356 355.0 -2.35771696194 0.0746104183955
-357 356.0 -2.43276419776 0.0754756307561
-358 357.0 -2.50865101613 0.0762892225281
-359 358.0 -2.58532472075 0.0770490497051
-360 359.0 -2.66273049463 0.0777530159679
-
-# Table of the potential and its negative derivative for frustrated beta sheet
-# (Note: Derivatives are in units of energy/radians, not energy/degrees.)
-#  ./calc_dihedral_table.py 5.6 57.29577951308232 6  6.0 180 6  0.0 359  360
-
-FRUSTRATED_BETA
-N 360 DEGREES
-
-1 0.0 -2.55809068762 0.0731724739818
-2 1.0 -2.63154144494 0.0737195744566
-3 2.0 -2.70551060968 0.0742089966437
-4 3.0 -2.77993963883 0.074639023134
-5 4.0 -2.85476830901 0.0750080115297
-6 5.0 -2.92993479441 0.0753144003899
-7 6.0 -3.00537575069 0.0755567150326
-8 7.0 -3.08102640456 0.0757335731758
-9 8.0 -3.15682064892 0.0758436903983
-10 9.0 -3.23269114341 0.075885885404
-11 10.0 -3.30856942003 0.0758590850738
-12 11.0 -3.38438599377 0.0757623292865
-13 12.0 -3.46007047791 0.0755947754951
-14 13.0 -3.53555170381 0.0753557030426
-15 14.0 -3.61075784476 0.0750445172025
-16 15.0 -3.68561654392 0.0746607529305
-17 16.0 -3.76005504566 0.0742040783151
-18 17.0 -3.83400033034 0.0736742977129
-19 18.0 -3.907379252 0.0730713545594
-20 19.0 -3.98011867868 0.0723953338429
-21 20.0 -4.0521456351 0.0716464642332
-22 21.0 -4.12338744726 0.0708251198546
-23 22.0 -4.19377188857 0.0699318216967
-24 23.0 -4.26322732737 0.0689672386556
-25 24.0 -4.33168287509 0.0679321881993
-26 25.0 -4.39906853508 0.0668276366524
-27 26.0 -4.46531535141 0.0656546990963
-28 27.0 -4.53035555742 0.0644146388823
-29 28.0 -4.59412272358 0.0631088667546
-30 29.0 -4.65655190431 0.061738939584
-31 30.0 -4.71757978327 0.0603065587109
-32 31.0 -4.77714481686 0.0588135679005
-33 32.0 -4.83518737548 0.057261950911
-34 33.0 -4.89164988211 0.0556538286799
-35 34.0 -4.94647694795 0.0539914561312
-36 35.0 -4.99961550465 0.0522772186102
-37 36.0 -5.05101493277 0.0505136279528
-38 37.0 -5.10062718621 0.048703318195
-39 38.0 -5.14840691207 0.0468490409338
-40 39.0 -5.19431156578 0.0449536603471
-41 40.0 -5.23830152101 0.0430201478838
-42 41.0 -5.28034017422 0.0410515766363
-43 42.0 -5.3203940433 0.0390511154063
-44 43.0 -5.35843286021 0.0370220224793
-45 44.0 -5.39442965726 0.0349676391193
-46 45.0 -5.4283608467 0.0328913828015
-47 46.0 -5.46020629342 0.0307967401964
-48 47.0 -5.48994938059 0.028687259923
-49 48.0 -5.51757706789 0.0265665450883
-50 49.0 -5.54307994213 0.0244382456298
-51 50.0 -5.56645226024 0.0223060504811
-52 51.0 -5.58769198425 0.0201736795783
-53 52.0 -5.60680080825 0.0180448757265
-54 53.0 -5.62378417713 0.0159233963481
-55 54.0 -5.63865129702 0.0138130051308
-56 55.0 -5.6514151374 0.0117174635982
-57 56.0 -5.66209242462 0.00964052262251
-58 57.0 -5.67070362704 0.00758591390103
-59 58.0 -5.67727293157 0.00555734141841
-60 59.0 -5.6818282117 0.00355847291538
-61 60.0 -5.68440098698 0.00159293138608
-62 61.0 -5.68502637408 -0.000335713374531
-63 62.0 -5.68374302934 -0.00222395315148
-64 63.0 -5.68059308309 -0.0040683495974
-65 64.0 -5.67562206565 -0.00586554240548
-66 65.0 -5.66887882528 -0.00761225734683
-67 66.0 -5.66041543813 -0.00930531415106
-68 67.0 -5.65028711044 -0.0109416342099
-69 68.0 -5.63855207307 -0.0125182480831
-70 69.0 -5.6252714687 -0.0140323027883
-71 70.0 -5.61050923182 -0.0154810688529
-72 71.0 -5.59433196178 -0.0168619471125
-73 72.0 -5.57680878923 -0.0181724752358
-74 73.0 -5.5580112361 -0.019410333958
-75 74.0 -5.53801306959 -0.0205733530082
-76 75.0 -5.51689015031 -0.0216595167121
-77 76.0 -5.49472027505 -0.0226669692568
-78 77.0 -5.47158301441 -0.0235940196022
-79 78.0 -5.44755954575 -0.0244391460249
-80 79.0 -5.42273248172 -0.0252010002837
-81 80.0 -5.3971856949 -0.0258784113929
-82 81.0 -5.37100413881 -0.0264703889936
-83 82.0 -5.34427366574 -0.0269761263135
-84 83.0 -5.31708084192 -0.0273950027051
-85 84.0 -5.28951276022 -0.0277265857564
-86 85.0 -5.26165685114 -0.0279706329651
-87 86.0 -5.23360069216 -0.0281270929735
-88 87.0 -5.20543181621 -0.0281961063563
-89 88.0 -5.17723751951 -0.0281780059613
-90 89.0 -5.14910466934 -0.0280733167983
-91 90.0 -5.12111951208 -0.0278827554757
-92 91.0 -5.09336748214 -0.0276072291861
-93 92.0 -5.06593301201 -0.0272478342399
-94 93.0 -5.0388993441 -0.026805854151
-95 94.0 -5.01234834466 -0.0262827572773
-96 95.0 -4.98636032033 -0.0256801940208
-97 96.0 -4.96101383762 -0.0249999935924
-98 97.0 -4.93638554598 -0.0242441603499
-99 98.0 -4.91255000457 -0.0234148697145
-100 99.0 -4.88957951348 -0.0225144636776
-101 100.0 -4.86754394953 -0.0215454459053
-102 101.0 -4.84651060724 -0.0205104764546
-103 102.0 -4.8265440452 -0.01941236611
-104 103.0 -4.80770593836 -0.0182540703564
-105 104.0 -4.79005493648 -0.0170386830008
-106 105.0 -4.77364652914 -0.0157694294583
-107 106.0 -4.7585329176 -0.0144496597171
-108 107.0 -4.74476289391 -0.0130828410011
-109 108.0 -4.73238172744 -0.0116725501446
-110 109.0 -4.72143105919 -0.0102224657007
-111 110.0 -4.71194880414 -0.00873635979846
-112 111.0 -4.70396906182 -0.0072180897712
-113 112.0 -4.69752203541 -0.00567158957449
-114 113.0 -4.69263395945 -0.00410086101469
-115 114.0 -4.68932703648 -0.00250996480925
-116 115.0 -4.68761938265 -0.000903011500147
-117 116.0 -4.68752498248 0.00071584775762
-118 117.0 -4.68905365291 0.00234243051027
-119 118.0 -4.69221101668 0.00397253239976
-120 119.0 -4.69699848518 0.00560193661579
-121 120.0 -4.70341325069 0.00722642338265
-122 121.0 -4.71144828821 0.00884177945771
-123 122.0 -4.72109236669 0.0104438076188
-124 123.0 -4.73233006984 0.0120283361174
-125 124.0 -4.74514182625 0.0135912280748
-126 125.0 -4.75950394898 0.0151283907985
-127 126.0 -4.77538868431 0.0166357849963
-128 127.0 -4.79276426974 0.0181094338658
-129 128.0 -4.81159500092 0.0195454320375
-130 129.0 -4.83184130754 0.0209399543498
-131 130.0 -4.8534598378 0.0222892644342
-132 131.0 -4.87640355143 0.0235897230915
-133 132.0 -4.90062182095 0.0248377964369
-134 133.0 -4.92606054096 0.0260300637961
-135 134.0 -4.95266224518 0.0271632253326
-136 135.0 -4.98036623096 0.028234109388
-137 136.0 -5.00910869107 0.0292396795182
-138 137.0 -5.03882285221 0.0301770412082
-139 138.0 -5.06943912022 0.0310434482505
-140 139.0 -5.10088523142 0.0318363087705
-141 140.0 -5.13308640979 0.0325531908865
-142 141.0 -5.16596552963 0.0331918279898
-143 142.0 -5.19944328334 0.0337501236332
-144 143.0 -5.23343835383 0.0342261560164
-145 144.0 -5.26786759123 0.0346181820585
-146 145.0 -5.30264619353 0.0349246410472
-147 146.0 -5.33768789051 0.0351441578585
-148 147.0 -5.37290513082 0.0352755457383
-149 148.0 -5.40820927152 0.0353178086401
-150 149.0 -5.4435107698 0.0352701431151
-151 150.0 -5.4787193763 0.0351319397498
-152 151.0 -5.51374432971 0.0349027841491
-153 152.0 -5.54849455206 0.0345824574643
-154 153.0 -5.58287884436 0.0341709364636
-155 154.0 -5.61680608206 0.0336683931487
-156 155.0 -5.65018540988 0.0330751939177
-157 156.0 -5.68292643563 0.0323918982779
-158 157.0 -5.71493942249 0.0316192571138
-159 158.0 -5.74613547931 0.0307582105139
-160 159.0 -5.77642674856 0.029809885165
-161 160.0 -5.80572659147 0.0287755913197
-162 161.0 -5.83394976986 0.0276568193473
-163 162.0 -5.86101262442 0.0264552358763
-164 163.0 -5.8868332488 0.025172679541
-165 164.0 -5.91133165941 0.0238111563427
-166 165.0 -5.93442996024 0.0223728346376
-167 166.0 -5.95605250261 0.0208600397671
-168 167.0 -5.97612603931 0.0192752483425
-169 168.0 -5.99457987285 0.0176210822011
-170 169.0 -6.01134599757 0.015900302049
-171 170.0 -6.02635923519 0.014115800807
-172 171.0 -6.03955736358 0.0122705966784
-173 172.0 -6.05088123845 0.0103678259555
-174 173.0 -6.0602749078 0.00841073558436
-175 174.0 -6.06768571866 0.00640267550713
-176 175.0 -6.0730644163 0.00434709080102
-177 176.0 -6.07636523524 0.00224751363529
-178 177.0 -6.07754598232 0.000107555066143
-179 178.0 -6.07656811141 -0.00206910330914
-180 179.0 -6.07339678973 -0.00427871781763
-181 180.0 -6.06800095563 -0.00651749127408
-182 181.0 -6.06035336781 -0.00878158162059
-183 182.0 -6.05043064586 -0.0110671106207
-184 183.0 -6.03821330204 -0.0133701725859
-185 184.0 -6.02368576439 -0.0156868431131
-186 185.0 -6.00683639108 -0.0180131878107
-187 186.0 -5.98765747603 -0.0203452709919
-188 187.0 -5.96614524589 -0.0226791643135
-189 188.0 -5.94229984843 -0.025010955339
-190 189.0 -5.91612533236 -0.0273367560054
-191 190.0 -5.88762961878 -0.0296527109716
-192 191.0 -5.85682446433 -0.0319550058299
-193 192.0 -5.82372541626 -0.0342398751598
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
deleted file mode 100644
index 8eb3a03cbb..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
deleted file mode 100644
index 185d03cf15..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt
+++ /dev/null
@@ -1,50 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-# Keep the chaperonin fixed.  Only let the protein move.
-
-fix fxlan proteins langevin 0.25 0.25 1.0 48279
-fix fxnve proteins nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.25
-# which is the folding temperature for the frustrated protein
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50      #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-# Just run it long enough for it to collapse (not fold)
-# (If you need to run it longer, then dump trajectory data less frequently.)
-run		50000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
deleted file mode 100644
index 5da41b9a8b..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT
+++ /dev/null
@@ -1,32 +0,0 @@
-# This directory demonstrates how to run a short simulation of 
-# the "unfrustrated" coarse-grained protein model used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-#
-# In this example, the protein is placed inside a repulsive sphere
-# of radius 6.0 sigma which confines its motion.
-# (This sphere is sometimes called the "chaperonin", because
-#  we were using it to model the crude behavior of a chaperonin cavity.)
-#
-# During this short simulation (run.in.nvt) the protein evolves 
-# from an unfolded initial conformation to the folded state.
-#
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
deleted file mode 100755
index 45bd2d451d..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_ubuntu"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
deleted file mode 100755
index df49f4384f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-  cp -r table*.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 7763505c0d..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,98 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      28 !NATOM
-       1      1         1    1      0.000000      100.0000           0
-       2      2         3    3      0.000000        1.0000           0
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-      10      2         2    2      0.000000        1.0000           0
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-      12      2         2    2      0.000000        1.0000           0
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-      19      2         2    2      0.000000        1.0000           0
-      20      2         2    2      0.000000        1.0000           0
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-      26 !NBOND: bonds
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-       6       7       7       8       8       9       9      10
-      10      11      11      12      12      13      13      14
-      14      15      15      16      16      17      17      18
-      18      19      19      20      20      21      21      22
-      22      23      23      24      24      25      25      26
-      26      27      27      28
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-      25 !NTHETA: angles
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-      12      13      14       8       9      10       7       8       9
-      17      18      19      19      20      21      23      24      25
-      22      23      24       2       3       4       4       5       6
-      11      12      13      13      14      15      26      27      28
-      15      16      17       6       7       8       9      10      11
-      14      15      16      18      19      20      20      21      22
-      21      22      23      24      25      26      25      26      27
-      16      17      18
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-      43 !NPHI: dihedrals
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-       4       5       6       7       4       5       6       7
-       5       6       7       8       5       6       7       8
-       6       7       8       9       7       8       9      10
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-       9      10      11      12      10      11      12      13
-      10      11      12      13      11      12      13      14
-      11      12      13      14      12      13      14      15
-      12      13      14      15      13      14      15      16
-      13      14      15      16      14      15      16      17
-      15      16      17      18      16      17      18      19
-      16      17      18      19      17      18      19      20
-      17      18      19      20      18      19      20      21
-      18      19      20      21      19      20      21      22
-      19      20      21      22      20      21      22      23
-      20      21      22      23      21      22      23      24
-      21      22      23      24      22      23      24      25
-      22      23      24      25      23      24      25      26
-      23      24      25      26      24      25      26      27
-      24      25      26      27      25      26      27      28
-      25      26      27      28
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
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-
-       0 !NACC: acceptors
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-       0 !NNB
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-       0       0       0       0       0       0       0       0
-       0       0       0       0
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-       0       0       0
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg
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ztaS@z^-}ytO@_>?eEvr;k!H~L^)X)gTk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index 1470af4bc1..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,97 +0,0 @@
-PSF
-
-       1 !NTITLE
- REMARKS VMD generated structure x-plor psf file
-
-      27 !NATOM
-       1      1         2    2      0.000000        1.0000           0
-       2      1         1    1      0.000000        1.0000           0
-       3      1         2    2      0.000000        1.0000           0
-       4      1         1    1      0.000000        1.0000           0
-       5      1         2    2      0.000000        1.0000           0
-       6      1         1    1      0.000000        1.0000           0
-       7      1         3    3      0.000000        1.0000           0
-       8      1         3    3      0.000000        1.0000           0
-       9      1         1    1      0.000000        1.0000           0
-      10      1         2    2      0.000000        1.0000           0
-      11      1         1    1      0.000000        1.0000           0
-      12      1         2    2      0.000000        1.0000           0
-      13      1         1    1      0.000000        1.0000           0
-      14      1         2    2      0.000000        1.0000           0
-      15      1         3    3      0.000000        1.0000           0
-      16      1         3    3      0.000000        1.0000           0
-      17      1         3    3      0.000000        1.0000           0
-      18      1         1    1      0.000000        1.0000           0
-      19      1         1    1      0.000000        1.0000           0
-      20      1         2    2      0.000000        1.0000           0
-      21      1         2    2      0.000000        1.0000           0
-      22      1         1    1      0.000000        1.0000           0
-      23      1         1    1      0.000000        1.0000           0
-      24      1         2    2      0.000000        1.0000           0
-      25      1         2    2      0.000000        1.0000           0
-      26      1         1    1      0.000000        1.0000           0
-      27      1         2    2      0.000000        1.0000           0
-
-      26 !NBOND: bonds
-       1       2       2       3       3       4       4       5
-       5       6       6       7       7       8       8       9
-       9      10      10      11      11      12      12      13
-      13      14      14      15      15      16      16      17
-      17      18      18      19      19      20      20      21
-      21      22      22      23      23      24      24      25
-      25      26      26      27
-
-      25 !NTHETA: angles
-      13      14      15       7       8       9       6       7       8
-      16      17      18      15      16      17       2       3       4
-       4       5       6       9      10      11      11      12      13
-      14      15      16       1       2       3       3       4       5
-      10      11      12      12      13      14      25      26      27
-       5       6       7       8       9      10      17      18      19
-      18      19      20      22      23      24      21      22      23
-      19      20      21      20      21      22      23      24      25
-      24      25      26
-
-      43 !NPHI: dihedrals
-       1       2       3       4       1       2       3       4
-       2       3       4       5       2       3       4       5
-       3       4       5       6       3       4       5       6
-       4       5       6       7       4       5       6       7
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
deleted file mode 100644
index 0dc1f5dd05..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt
+++ /dev/null
@@ -1,255 +0,0 @@
-# This file defines a pair of coarse-grained protein models used in:
-# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004)
-# (http://www.pnas.org/content/101/36/13192)
-
-
-1beadUnfrustrated {
-
-  # Note: the "unfrustrated" model is kind of funny looking.  (My apologies.)
-
-  # There are 3 atom types (referred to above as B, L, and N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:B   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-  # AtomID  MoleculeID  AtomType  Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1  $mol  @atom:L  0.0   -1.3969548 1.7525716 -0.28565118
-    $atom:a2  $mol  @atom:B  0.0   -0.66847917 1.0738923 -0.39651074
-    $atom:a3  $mol  @atom:L  0.0   -0.16610379 1.0893417 0.44519456
-    $atom:a4  $mol  @atom:B  0.0   0.42244126 0.35006314 0.15979926
-    $atom:a5  $mol  @atom:L  0.0   1.2844393 0.55103218 0.64505356
-    $atom:a6  $mol  @atom:N  0.0   1.9703715 0.37775946 -0.05267634
-    $atom:a7  $mol  @atom:N  0.0   2.574926 -0.30399114 0.34330503
-    $atom:a8  $mol  @atom:N  0.0   2.029546 -1.1256647 0.19829852
-    $atom:a9  $mol  @atom:B  0.0   1.0936146 -0.76054936 0.1043528
-    $atom:a10 $mol  @atom:L  0.0   0.74888247 -0.81165991 1.0334863
-    $atom:a11 $mol  @atom:B  0.0   -0.069536333 -0.26815389 0.94356636
-    $atom:a12 $mol  @atom:L  0.0   -0.65671052 -0.522532 1.7113065
-    $atom:a13 $mol  @atom:N  0.0   -1.5278507 -0.10774689 1.4611921
-    $atom:a14 $mol  @atom:L  0.0   -2.1958878 -0.8403146 1.5521738
-    $atom:a15 $mol  @atom:N  0.0   -2.6058074 -0.86553455 0.64397232
-    $atom:a16 $mol  @atom:N  0.0   -1.8447588 -1.1286421 0.042924693
-    $atom:a17 $mol  @atom:N  0.0   -1.5328721 -0.28576244 -0.40564841
-    $atom:a18 $mol  @atom:B  0.0   -0.69593879 0.027664412 0.064884008
-    $atom:a19 $mol  @atom:B  0.0   0.0026517494 -0.66355162 -0.11470678
-    $atom:a20 $mol  @atom:L  0.0   -0.35479285 -1.2282381 -0.86455878
-    $atom:a21 $mol  @atom:L  0.0   -0.60202976 -0.47829758 -1.4411001
-    $atom:a22 $mol  @atom:B  0.0   -0.14616501 0.20157397 -0.87098365
-    $atom:a23 $mol  @atom:B  0.0   0.7755198 -0.14153019 -0.76838748
-    $atom:a24 $mol  @atom:L  0.0   1.2465693 0.19738595 -1.5794731
-    $atom:a25 $mol  @atom:L  0.0   0.77604792 1.0612244 -1.637442
-    $atom:a26 $mol  @atom:B  0.0   0.44801303 1.1110219 -0.6900789
-    $atom:a27 $mol  @atom:L  0.0   1.0908651 1.7386382 -0.24229241
-  }
-
-  # bond-ID   bond-Type       atom-ID  atom-ID
-
-  write("Data Bonds") {
-    $bond:b1 @bond:backbone  $atom:a1 $atom:a2
-    $bond:b2 @bond:backbone  $atom:a2 $atom:a3
-    $bond:b3 @bond:backbone  $atom:a3 $atom:a4
-    $bond:b4 @bond:backbone  $atom:a4 $atom:a5
-    $bond:b5 @bond:backbone  $atom:a5 $atom:a6
-    $bond:b6 @bond:backbone  $atom:a6 $atom:a7
-    $bond:b7 @bond:backbone  $atom:a7 $atom:a8
-    $bond:b8 @bond:backbone  $atom:a8 $atom:a9
-    $bond:b9 @bond:backbone  $atom:a9 $atom:a10
-    $bond:b10 @bond:backbone  $atom:a10 $atom:a11
-    $bond:b11 @bond:backbone  $atom:a11 $atom:a12
-    $bond:b12 @bond:backbone  $atom:a12 $atom:a13
-    $bond:b13 @bond:backbone  $atom:a13 $atom:a14
-    $bond:b14 @bond:backbone  $atom:a14 $atom:a15
-    $bond:b15 @bond:backbone  $atom:a15 $atom:a16
-    $bond:b16 @bond:backbone  $atom:a16 $atom:a17
-    $bond:b17 @bond:backbone  $atom:a17 $atom:a18
-    $bond:b18 @bond:backbone  $atom:a18 $atom:a19
-    $bond:b19 @bond:backbone  $atom:a19 $atom:a20
-    $bond:b20 @bond:backbone  $atom:a20 $atom:a21
-    $bond:b21 @bond:backbone  $atom:a21 $atom:a22
-    $bond:b22 @bond:backbone  $atom:a22 $atom:a23
-    $bond:b23 @bond:backbone  $atom:a23 $atom:a24
-    $bond:b24 @bond:backbone  $atom:a24 $atom:a25
-    $bond:b25 @bond:backbone  $atom:a25 $atom:a26
-    $bond:b26 @bond:backbone  $atom:a26 $atom:a27
-  }
-
-  # (3-body) Angles are specified below
-
-  # (4-body) Dihedrals must be defined explicitly for every quartet of atoms.
-  #          (These interactions are not determined by atom type.)
-  #
-  #          Note that some quartets of atoms are listed because their
-  #          potentials contain multiple terms in the Fourier expansion.
-  #          (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!)
-  #
-  # dihedral-ID   dihedral-Type    atom-ID  atom-ID  atom-ID  atom-ID
-
-  write("Data Dihedrals") {
-    $dihedral:d1a @dihedral:beta1  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d1b @dihedral:beta2  $atom:a1 $atom:a2 $atom:a3 $atom:a4
-    $dihedral:d2a @dihedral:beta1  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d2b @dihedral:beta2  $atom:a2 $atom:a3 $atom:a4 $atom:a5
-    $dihedral:d3a @dihedral:beta1  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d3b @dihedral:beta2  $atom:a3 $atom:a4 $atom:a5 $atom:a6
-    $dihedral:d4a @dihedral:beta1  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d4b @dihedral:beta2  $atom:a4 $atom:a5 $atom:a6 $atom:a7
-    $dihedral:d5  @dihedral:turn1  $atom:a5 $atom:a6 $atom:a7 $atom:a8
-    $dihedral:d6  @dihedral:turn2  $atom:a6 $atom:a7 $atom:a8 $atom:a9
-    $dihedral:d7  @dihedral:turn3  $atom:a7 $atom:a8 $atom:a9 $atom:a10
-    $dihedral:d8a @dihedral:beta1  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d8b @dihedral:beta2  $atom:a8 $atom:a9 $atom:a10 $atom:a11
-    $dihedral:d9a @dihedral:beta1  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d9b @dihedral:beta2  $atom:a9 $atom:a10 $atom:a11 $atom:a12
-    $dihedral:d10a @dihedral:beta1  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d10b @dihedral:beta2  $atom:a10 $atom:a11 $atom:a12 $atom:a13
-    $dihedral:d11a @dihedral:beta1  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d11b @dihedral:beta2  $atom:a11 $atom:a12 $atom:a13 $atom:a14
-    $dihedral:d12a @dihedral:beta1  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d12b @dihedral:beta2  $atom:a12 $atom:a13 $atom:a14 $atom:a15
-    $dihedral:d13  @dihedral:turn4  $atom:a13 $atom:a14 $atom:a15 $atom:a16
-    $dihedral:d14  @dihedral:turn5  $atom:a14 $atom:a15 $atom:a16 $atom:a17
-    $dihedral:d15a @dihedral:alpha1  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d15b @dihedral:alpha2  $atom:a15 $atom:a16 $atom:a17 $atom:a18
-    $dihedral:d16a @dihedral:alpha1  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d16b @dihedral:alpha2  $atom:a16 $atom:a17 $atom:a18 $atom:a19
-    $dihedral:d17a @dihedral:alpha1  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d17b @dihedral:alpha2  $atom:a17 $atom:a18 $atom:a19 $atom:a20
-    $dihedral:d18a @dihedral:alpha1  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d18b @dihedral:alpha2  $atom:a18 $atom:a19 $atom:a20 $atom:a21
-    $dihedral:d19a @dihedral:alpha1  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d19b @dihedral:alpha2  $atom:a19 $atom:a20 $atom:a21 $atom:a22
-    $dihedral:d20a @dihedral:alpha1  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d20b @dihedral:alpha2  $atom:a20 $atom:a21 $atom:a22 $atom:a23
-    $dihedral:d21a @dihedral:alpha1  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d21b @dihedral:alpha2  $atom:a21 $atom:a22 $atom:a23 $atom:a24
-    $dihedral:d22a @dihedral:alpha1  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d22b @dihedral:alpha2  $atom:a22 $atom:a23 $atom:a24 $atom:a25
-    $dihedral:d23a @dihedral:alpha1  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d23b @dihedral:alpha2  $atom:a23 $atom:a24 $atom:a25 $atom:a26
-    $dihedral:d24a @dihedral:alpha1  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-    $dihedral:d24b @dihedral:alpha2  $atom:a24 $atom:a25 $atom:a26 $atom:a27
-  }
-
-  # All consecutively bonded triplets of atoms same 3-body bond-angle 
-  # interaction parameters.  Of coarse, we could specify them all explicitly
-  # (as we did for the dihedrals above), but I wanted to show how to specify
-  # angles by atom type instead.  (You can do this for dihedrals & impropers
-  # also.)
-
-  #     angle-Type     atom-Type  atom-Type  atom-Type   bond-Type bond-Type
-
-  write_once("Data Angles By Type") {
-    @angle:backbone @atom:* @atom:* @atom:*  @bond:* @bond:*
-  }
-
-  # (The "*" is a wildcard character.  I use "*" to denote any atom-type or
-  #  bond-type which is defined within the current namespace: 1beadUnfrustrated)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename             eps      sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0          1.0 1 -1
-    pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0
-    pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1
-    pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25         1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0
-  }
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #                  bond-Type   bondstylename     k    r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    100.0  1.0
-  }
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  #                 angle-Type   anglestylename    k         theta0
-
-  write_once("In Settings") {
-    angle_coeff    @angle:backbone  harmonic   13.3333333333  105.0
-  }
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d 
-  #       parameters.  I'm hoping this will be fixed eventually.
-
-  write_once("In Settings") {
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha1  charmm  -1.5   1  57.2957795   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha1  charmm  -1.5    1  57           0.0
-    # Correct version:
-    #dihedral_coeff @dihedral:alpha2  charmm   0.375 2  114.591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:alpha2  charmm   0.375  2  115          0.0
-    dihedral_coeff @dihedral:beta1   charmm  -1.5    1  180          0.0
-    dihedral_coeff @dihedral:beta2   charmm   0.375  2  360          0.0
-    dihedral_coeff @dihedral:turn1   charmm  -3.0    1   90          0.0
-    # Correct version:
-    # dihedral_coeff @dihedral:turn2   charmm  -3.0  1  11.4591559   0.0
-    # Replacing with
-    dihedral_coeff @dihedral:turn2   charmm  -3.0    1  11           0.0
-    dihedral_coeff @dihedral:turn3   charmm  -3.0    1 -90           0.0
-    dihedral_coeff @dihedral:turn4   charmm   0.0    1   0           0.0
-    dihedral_coeff @dihedral:turn5   charmm   0.0    1   0           0.0
-  }
-
-  write_once("In Settings") {
-    # Optional: define the atoms in the "proteins" group
-    group proteins type @atom:B
-    group proteins type @atom:L
-    group proteins type @atom:N
-  }
-
-  # LAMMPS has many available force field styles (and atom styles). 
-  # Here, we pick the ones which work well for this molecular model:
-
-  write_once("In Init") {
-    # --- Default options for the "1BeadUnfrustrated" protein model ---
-    # ---             (These can be overridden later.)              ---
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style      hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-} # 1beadUnfrustrated
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
deleted file mode 100644
index cbc8fe217c..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "1beadUnfrustrated.lt"
-
-
-# Alternate starting conformation (same molecule):
-
-
-1beadUnfolded inherits 1beadUnfrustrated {
-
-  # This molecule "inherits" all of its features from "1beadUnfrustrated"
-  # Here we override the atomic positions with new coordinates:
-
-  #  AtomID MoleculeID AtomType Charge   X        Y         Z
-
-  write("Data Atoms") {
-    $atom:a1   $mol   @atom:L    0.0    -2.4      1.7      -0.0
-    $atom:a2   $mol   @atom:B    0.0    -1.8      1.7       0.8
-    $atom:a3   $mol   @atom:L    0.0    -1.2      2.5       0.8
-    $atom:a4   $mol   @atom:B    0.0    -0.6      2.5      -0.0
-    $atom:a5   $mol   @atom:L    0.0     0.0      1.7      -0.0
-    $atom:a6   $mol   @atom:B    0.0     0.6      1.7       0.8
-    $atom:a7   $mol   @atom:N    0.0     1.2      2.5       0.8
-    $atom:a8   $mol   @atom:N    0.0     1.8      2.5      -0.0
-    $atom:a9   $mol   @atom:B    0.0     2.4      1.7      -0.0
-    $atom:a10  $mol   @atom:L    0.0     3.0      1.7      -0.8
-    $atom:a11  $mol   @atom:B    0.0     3.0      0.7      -0.8
-    $atom:a12  $mol   @atom:L    0.0     3.0      0.1      -0.0
-    $atom:a13  $mol   @atom:B    0.0     3.8     -0.5      -0.0
-    $atom:a14  $mol   @atom:L    0.0     3.8     -1.1      -0.8
-    $atom:a15  $mol   @atom:N    0.0     3.0     -1.7      -0.8
-    $atom:a16  $mol   @atom:N    0.0     3.0     -1.7       0.2
-    $atom:a17  $mol   @atom:N    0.0     2.4     -2.5       0.2
-    $atom:a18  $mol   @atom:B    0.0     1.8     -2.5      -0.6
-    $atom:a19  $mol   @atom:B    0.0     1.2     -1.7      -0.6
-    $atom:a20  $mol   @atom:L    0.0     0.6     -1.7       0.2
-    $atom:a21  $mol   @atom:L    0.0    -0.0     -2.5       0.2
-    $atom:a22  $mol   @atom:B    0.0    -0.6     -2.5      -0.6
-    $atom:a23  $mol   @atom:B    0.0    -1.2     -1.7      -0.6
-    $atom:a24  $mol   @atom:L    0.0    -1.8     -1.7       0.2
-    $atom:a25  $mol   @atom:L    0.0    -2.4     -2.5       0.2
-    $atom:a26  $mol   @atom:B    0.0    -3.0     -2.5      -0.6
-    $atom:a27  $mol   @atom:L    0.0    -3.6     -1.7      -0.6
-  }
-
-} # 1beadUnfolded
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
deleted file mode 100644
index 5ebe6efb88..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt
+++ /dev/null
@@ -1,11 +0,0 @@
-import "1beadUnfrustrated_variants.lt"
-
-
-protein = new 1beadUnfolded   # (unfolded conformation, unfrustrated protein)
-
-
-write_once("Data Boundary") {
-  0.0  27.0  xlo xhi
-  0.0  27.0  ylo yhi
-  0.0  27.0  zlo zhi
-}
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
deleted file mode 100644
index 8eb3a03cbb..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
deleted file mode 100644
index e49206ee3a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.  
-# (Try using "run.in.min" and uncomment the line below.)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.025
-dump            1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.39 0.39 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.39
-# which is the folding temperature for the unfrustrated protein.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0,
-# as it was in the paper.  (Hopefully folding times should be similar.)
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          50     #(time interval for printing out "thermo" data)
-
-#restart         100000000  restart_nvt
-
-run		8000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT
deleted file mode 100644
index eda6a1ca22..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT
+++ /dev/null
@@ -1,44 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-
-This is an example of a very simple coarse-grained protein.
-
-This example contains a 1-bead (C-alpha model) representation of the
-"unfrustrated" 4-helix bundle model used in this paper:
-G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-
-In this model, there are three atom-types (bead-types), H, L, and N
-representing one amino-acid each.  The "H" beads represent the hydrophobic
-amino acids, and are attracted to eachother with a strength of "1.0" 
-(in dimensionless units of "epsilon").  The "L" and "N" atoms are
-hydrophilic and purely repulsive, and only differ in their secondary-structure
-propensity (ie their dihedral parameters).
-
-The dihedral-interaction is bi-stable with two deep local minima (corresponding
-to helix-like and sheet-like secondary structure).  You can adjust the bias 
-in favor of one minima or another by modifying the angle-shift parameter in 
-the appropriate "dihedral_coeff" command in the other .lt file.
-
-A definition for the 4-sheet beta-barell protein model is also included.
-If you want to simulate that molecule instead, then edit the "system.lt"
-file (in the "moltemplate_files" subdirectory), and replace this line:
-prot = new 4HelixBundle
-   with
-prot = new 4SheetBundle
-
--------------
-Instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step2)
-README_run.sh
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh
deleted file mode 100755
index 4b0229453e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# You would probably run lammps this way:
-#
-# lmp_ubuntu -i run.in.nvt
-
-# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer
-# to the input scripts & data files you created earlier when you ran moltemplate
-# system.in.init, system.in.settings, system.data
-
-
-
-
-# -----------------------------------
-
-
-
-LAMMPS_COMMAND="lmp_mpi"
-
-# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-# (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...) Change if necessary.
-
-# Run lammps using the following 3 commands:
-
-"$LAMMPS_COMMAND" -i run.in.min    # minimize         (OPTIONAL)
-"$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
-# Alternately, if you have MPI installed, try something like this:
-
-#NUMPROCS=4
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min    # minimize  (OPTIONAL)
-#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt    # production run
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh
deleted file mode 100755
index fa10f55724..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -overlay-dihedrals system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
deleted file mode 100644
index de47509ed4..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf
+++ /dev/null
@@ -1,214 +0,0 @@
-PSF
-
-       1 !NTITLE
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-       3       4       5       6       1       2       3       4
-       7       8       9      10       5       6       7       8
-      11      12      13      14       9      10      11      12
-      13      14      15      16      19      20      21      22
-      17      18      19      20      23      24      25      26
-      21      22      23      24      27      28      29      30
-      25      26      27      28      29      30      31      32
-      35      36      37      38      33      34      35      36
-      39      40      41      42      37      38      39      40
-      43      44      45      46      41      42      43      44
-      45      46      47      48      51      52      53      54
-      49      50      51      52      55      56      57      58
-      53      54      55      56      59      60      61      62
-      57      58      59      60      61      62      63      64
-       4       5       6       7       8       9      10      11
-      12      13      14      15      20      21      22      23
-      24      25      26      27      28      29      30      31
-      36      37      38      39      40      41      42      43
-      44      45      46      47      52      53      54      55
-      56      57      58      59      60      61      62      63
-       2       3       4       5       6       7       8       9
-      10      11      12      13      18      19      20      21
-      22      23      24      25      26      27      28      29
-      34      35      36      37      38      39      40      41
-      42      43      44      45      50      51      52      53
-      54      55      56      57      58      59      60      61
-       3       4       5       6       1       2       3       4
-       7       8       9      10       5       6       7       8
-      11      12      13      14       9      10      11      12
-      13      14      15      16      19      20      21      22
-      17      18      19      20      23      24      25      26
-      21      22      23      24      27      28      29      30
-      25      26      27      28      29      30      31      32
-      35      36      37      38      33      34      35      36
-      39      40      41      42      37      38      39      40
-      43      44      45      46      41      42      43      44
-      45      46      47      48      51      52      53      54
-      49      50      51      52      55      56      57      58
-      53      54      55      56      59      60      61      62
-      57      58      59      60      61      62      63      64
-      68      69      70      17      33      68      69      70
-      65      66      67      32      16      65      66      67
-      71      72      73      64      48      71      72      73
-      34      33      68      69      18      17      70      69
-      68      33      34      35      70      17      18      19
-      15      16      65      66      31      32      67      66
-      47      48      71      72      63      64      73      72
-      14      15      16      65      30      31      32      67
-      46      47      48      71      62      63      64      73
-
-       0 !NIMPHI: impropers
-
-
-       0 !NDON: donors
-
-
-       0 !NACC: acceptors
-
-
-       0 !NNB
-
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0
-       0
-
-       1       0 !NGRP
-       0       0       0
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index 9b4ff25354..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,274 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  write_once("In Init") {
-    units           lj
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4SheetBarrel {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, -6)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, -4.5)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename          eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H  lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
-    pair_coeff @atom:L @atom:L  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-    pair_coeff @atom:N @atom:N  lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-  }
-  # Interactions between different atoms use "repulsive wins" mixing rules
-
-
-  #   bond_coeff     bondType    bondstylename   k     r0
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # We use the same bond-angle forces whenever 
-  # there are 3 consecutively-bonded atoms:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-
-
-  # From the Bellesia et al 2010 paper:
-  #             for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta))
-  #               for turns: U_{dih}(\phi) = 0.2*cos(3\phi)
-  #
-  # General formula used for "dihedral_style fourier":
-  # U_{dih}(\phi) = \Sum_{i=1}^m  K_i [ 1.0 + cos(n_i \phi - d_i) ]
-  #
-  # Syntax:
-  #                dihedralType dihedralstyle m  K_1 n_1 d_1  K2 n_2 d_2 ...
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4               bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L    *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L    *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H    *  *  *
-    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L    *  *  *
-    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
-  }
-  # Note: This next rule is not needed:
-  # @dihedral:turn       @atom:*  @atom:*  @atom:*  @atom:N    *  *  *
-  #       (By reflection symmetry, it's equivalent to the rule above.)
-  #
-  # Note: The example in ../../membrane+protein/moltemplate_files/
-  #       demonstrates how to define dihedral angles for this model
-  #       in an alternate way which might be easier to understand.
-
-
-  #  --- Mass Units ---
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses (in reduced units):
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-  }
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
deleted file mode 100755
index 852b9b76f2..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh
+++ /dev/null
@@ -1,13 +0,0 @@
-# run moltemplate this way
-
-moltemplate.sh system.lt
-
-# This will generate various files with names ending in *.in* and *.data
-# which are needed by LAMMPS.
-
-#  ------ Other versions: --------
-#
-# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file,
-# then you must run moltemplate this way:
-#
-# moltemplate.sh -overlay-dihdedrals system.lt
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT
deleted file mode 100644
index 82bc8c5c43..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT
+++ /dev/null
@@ -1,13 +0,0 @@
-This directory contains other versions of the same molecule
-(with the same force-field), implemented in different ways.
-
-charmm/1beadProtSci2010.lt   <-- This applies multiple "charmm" dihedral angle
-                                 forces to the same quartet of atoms to create
-                                 a Fourier series. (No packages needed.)
-
-                                 NOTE: You must run moltemplate this way:
-
-                                 moltemplate.sh -overlay-dihdedrals system.lt
-
-class2/1beadProtSci2010.lt   <-- This uses the "class2" dihedral angles forces
-                                 (You must build LAMMPS with the CLASS2 package)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
deleted file mode 100644
index d57186bee7..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt
+++ /dev/null
@@ -1,411 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-# 
-#
-# For portability, all definitions in this file are enclosed within
-# the "1beadProtSci2010" namespace.  To access them, put 
-# "using namespace 1beadProtSci2010" in your LT file.
-
-# Strategy:
-#
-#1) First I'll define some building blocks
-#   (short helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll cut and paste them together to build
-#   a 4-helix bundle or a 4-strand beta-barrel.
-#
-#   Doing it this way is optional.  It's simpler (but longer) to simply write
-#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
-#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
-#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
-#   manually (instead of inferring them from the atom type).  If your protein
-#   has helices which are not identical, this would probably be easier.
-#   Use whichever style you prefer.
-#   
-#
-# Note that atom types, bond types, angle types, and dihedral types 
-# are shared between all molecules defined in the "1beadProtSci2010" family.
-# (That's why there is a "../" in their path-names. Otherwise atom, bond,
-#  angle types, etc... are not shared between different molecules.)
-#
-#    Confusing detail:
-# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
-# These are represented by the "$mol" variable written next to each atom.
-# Our protein has multiple subunits (in this case: helices, sheets, turns).
-# Because we want the subunits to share the same molecule-ID counter we use
-# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
-# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
-
-
-
-1beadProtSci2010 {
-
-  write_once("In Init") {
-    # -- Default styles for "1beadProtSci2010" --
-    units           lj
-    atom_style      full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid charmm
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # ----  Building blocks: A16, B16, Turn3 ----
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
-  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
-  #        atom type CA is defined in the parent's environment. (We are 
-  #        sharing the CA atom type between both the H and P residues.
-  #        The same is true of the ".." in "@bond:../sidechain".
-  #        
-  #
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        molecule's id number as it's own.
-
-
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
-    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
-
-    # Note: In the paper, this is described as the "UA2" conformation
-    # (I played around with the angles until it looked "okay".  This is not
-    #  the minimum energy conformation.  Further minimization is necessary.)
-
-    # Now bond the pieces together.
-    # (Note: angle & dihedral interactions will be generated automatically.)
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
-  }
-
-  4SheetBundle {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
-    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-
-  }
-
-
-
-  # --------------------------------------------------------------------
-  # -- In this example, all force field parameters are stored in the  --
-  # -- file named "In Settings".  They can also go in sections like   --
-  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
-  # --------------------------------------------------------------------
-
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename          eps sig  K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0
-  }
-  # (Interactions between different atom types use "arithmetic" 
-  #  and "maxmax" ("repulsion-wins") mixing rules.)
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
-  # together.  We do this by to asking moltemplate to generate this 
-  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
-  # the following type requirement:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    *  *  *          *  *
-  }
-
-
-
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-  # dihedral_coeff dihedralType   dihedralstylename  K  n   d   w
-  #    ("w" is the weight for 1-4 pair interactions, which we set to 0)
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:turn       charmm      0.2 3   0 0
-    dihedral_coeff @dihedral:term3      charmm      1.2 3   0 0
-
-    dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65 0
-    dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62 0
-    dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60 0
-    dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57 0
-    dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55 0
-  }
-
-  #write_once("In Settings") {
-  #  dihedral_coeff @dihedral:turn       charmm      0.2 3   0.0 0
-  #  dihedral_coeff @dihedral:term3      charmm      1.2 3   0.0 0
-  #  dihedral_coeff @dihedral:delta65_0  charmm      1.2 1 -65.0 0
-  #  dihedral_coeff @dihedral:delta62_5  charmm      1.2 1 -62.5 0
-  #  dihedral_coeff @dihedral:delta60_0  charmm      1.2 1 -60.0 0
-  #  dihedral_coeff @dihedral:delta57_5  charmm      1.2 1 -57.5 0
-  #  dihedral_coeff @dihedral:delta55_0  charmm      1.2 1 -55.5 0
-  #}
-
-  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
-  # the following type requirements:
-
-  write_once("Data Dihedrals By Type") {
-    # The dihedral interaction between backbone atoms in the helix or sheet-like
-    # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi)
-    # where delta is a constant used to control the bias between helices/sheets.
-    # As of 2013-4-07, the "fourier", "table", "class2", and "charmm",
-    " dihedral_styles can implement this potential.
-    # However dihedral_style "charmm" can only handle one cosine term at a time.
-    # So we use two commands to create two dihedral interactions for the same
-    # set of of four atoms ("cos3" and "delta60_0").  (To allow the 
-    # superposition of multiple dihedral interactions on the same atoms, 
-    # be sure to run moltemplate with the "-overlay-dihdedrals" argument.)
-    #
-    # dihedralType        atomtypes1 2 3 4                  bondtypes1 2 3
-
-    @dihedral:term3      @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-
-    @dihedral:term3      @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-
-    @dihedral:term3      @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-
-    @dihedral:term3      @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-    @dihedral:delta60_0  @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-
-    # Comment out the next 4 lines: (They are redundant with the lines above)
-    #@dihedral:term3     @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    #@dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    #@dihedral:term3     @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    #@dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    # (Redundant: The LLHH pattern is identical to HHLL after order reversal)
-    # (Redundant: The LHLH pattern is identical to HLHL after order reversal)
-
-    # Right now the dihedral-angle settings are "unfrustrated", meaning that the
-    # peptide backbone is equally happy to adopt helical or sheet-like secondary
-    # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)).
-    # You can change that by changing "delta60_0" to one of the other choices.
-
-    # Any dihedral interactions containing "N" atoms use the @dihedral:turn
-    # interaction (which is much weaker).
-    @dihedral:turn       @atom:N  @atom:*  @atom:*  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:*  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:*    *  *  *
-    @dihedral:turn       @atom:N  @atom:N  @atom:N  @atom:N    *  *  *
-    # Comment out the next 4 lines: (They are redundant with the lines above)
-    # @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
-    # @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
deleted file mode 100644
index a0e305f844..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt
+++ /dev/null
@@ -1,385 +0,0 @@
-# This file defines a family of coarse-grained protein models used in:
-# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-# 
-#
-# For portability, all definitions in this file are enclosed within
-# the "1beadProtSci2010" namespace.  To access them, put 
-# "using namespace 1beadProtSci2010" in your LT file.
-
-# Strategy:
-#
-#1) First I'll define some building blocks
-#   (short helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll cut and paste them together to build
-#   a 4-helix bundle or a 4-strand beta-barrel.
-#
-#   Doing it this way is optional.  It's simpler (but longer) to simply write
-#   out the entire sequence of all 73 atoms in a single "Data Atoms" section.
-#   (IE. Don't try to subdivide it.)  It's also simpler to explicitly list the
-#   72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions
-#   manually (instead of inferring them from the atom type).  If your protein
-#   has helices which are not identical, this would probably be easier.
-#   Use whichever style you prefer.
-#   
-#
-# Note that atom types, bond types, angle types, and dihedral types 
-# are shared between all molecules defined in the "1beadProtSci2010" family.
-# (That's why there is a "../" in their path-names. Otherwise atom, bond,
-#  angle types, etc... are not shared between different molecules.)
-#
-#    Confusing detail:
-# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer).
-# These are represented by the "$mol" variable written next to each atom.
-# Our protein has multiple subunits (in this case: helices, sheets, turns).
-# Because we want the subunits to share the same molecule-ID counter we use
-# "$mol:..." instead of "$mol" which tells moltemplate to search for the 
-# parent molecule's ID.  This is optional.  If it bothers you, just use "$mol"
-
-
-
-1beadProtSci2010 {
-
-  write_once("In Init") {
-    # -- Default styles for "1beadProtSci2010" --
-    units           lj
-    atom_style      full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid class2
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1
-
-    # If charges are needed, (assuming biopolymers), try one of:
-    #dielectric      80.0
-    #pair_style      hybrid lj/cut/coul/debye 0.1 4.0
-    # or (for short distances, below a couple nm)
-    #pair_style      hybrid lj/charmm/coul/charmm/implicit 3.5 4.0
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-
-  # ----  Building blocks: A16, B16, Turn3 ----
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.4      -0.4       0.0
-      $atom:a2  $mol:... @atom:../L  0.0       0.4      -0.4       0.6
-      $atom:a3  $mol:... @atom:../H  0.0       0.4       0.4       1.2
-      $atom:a4  $mol:... @atom:../H  0.0      -0.4       0.4       1.8
-      $atom:a5  $mol:... @atom:../L  0.0      -0.4      -0.4       2.4
-      $atom:a6  $mol:... @atom:../L  0.0       0.4      -0.4       3.0
-      $atom:a7  $mol:... @atom:../H  0.0       0.4       0.4       3.6
-      $atom:a8  $mol:... @atom:../H  0.0      -0.4       0.4       4.2
-      $atom:a9  $mol:... @atom:../L  0.0      -0.4      -0.4       4.8
-      $atom:a10 $mol:... @atom:../L  0.0       0.4      -0.4       5.4
-      $atom:a11 $mol:... @atom:../H  0.0       0.4       0.4       6.0
-      $atom:a12 $mol:... @atom:../H  0.0      -0.4       0.4       6.6
-      $atom:a13 $mol:... @atom:../L  0.0      -0.4      -0.4       7.2
-      $atom:a14 $mol:... @atom:../L  0.0       0.4      -0.4       7.8
-      $atom:a15 $mol:... @atom:../H  0.0       0.4       0.4       8.4
-      $atom:a16 $mol:... @atom:../H  0.0      -0.4       0.4       9.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../L  0.0      -0.3       0.0       0.0
-      $atom:a2  $mol:... @atom:../H  0.0       0.3       0.0       0.8
-      $atom:a3  $mol:... @atom:../L  0.0      -0.3       0.0       1.6
-      $atom:a4  $mol:... @atom:../H  0.0       0.3       0.0       2.4
-      $atom:a5  $mol:... @atom:../L  0.0      -0.3       0.0       3.2
-      $atom:a6  $mol:... @atom:../H  0.0       0.3       0.0       4.0
-      $atom:a7  $mol:... @atom:../L  0.0      -0.3       0.0       4.8
-      $atom:a8  $mol:... @atom:../H  0.0       0.3       0.0       5.6
-      $atom:a9  $mol:... @atom:../L  0.0      -0.3       0.0       6.4
-      $atom:a10 $mol:... @atom:../H  0.0       0.3       0.0       7.2
-      $atom:a11 $mol:... @atom:../L  0.0      -0.3       0.0       8.0
-      $atom:a12 $mol:... @atom:../H  0.0       0.3       0.0       8.8
-      $atom:a13 $mol:... @atom:../L  0.0      -0.3       0.0       9.6
-      $atom:a14 $mol:... @atom:../H  0.0       0.3       0.0       10.4
-      $atom:a15 $mol:... @atom:../L  0.0      -0.3       0.0       11.2
-      $atom:a16 $mol:... @atom:../H  0.0       0.3       0.0       12.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../N  0.0      -0.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../N  0.0       0.0       0.55     -0.24
-      $atom:a3  $mol:... @atom:../N  0.0       0.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-  # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) 
-  #        can be shared.  The ".." in "@atom:../CA" tells moltemplate that 
-  #        atom type CA is defined in the parent's environment. (We are 
-  #        sharing the CA atom type between both the H and P residues.
-  #        The same is true of the ".." in "@bond:../sidechain".
-  #        
-  #
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        molecule's id number as it's own.
-
-
-
-  # ----- Now build larger molecules using A16, B16 and T3 -------
-
-  4HelixBundle {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 1.12691645,-1.12691645, 0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0)
-    # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9)
-
-    # Note: In the paper, this is described as the "UA2" conformation
-    # (I played around with the angles until it looked "okay".  This is not
-    #  the minimum energy conformation.  Further minimization is necessary.)
-
-    # Now bond the pieces together.
-    # (Note: angle & dihedral interactions will be generated automatically.)
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # <-- create a variable for the parent's Molecule-ID
-  }
-
-  4SheetBundle {
-
-    sheet1 = new B16.rot(  45, 0,0,1).move(-0.793700526,-0.793700526, 0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0)
-    # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2)
-
-    turn1  = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # There are 3 atom types (referred to above as ../H, ../L, and ../N)
-  # Define their masses:
-
-  write_once("Data Masses") {
-    @atom:H   1.0
-    @atom:L   1.0
-    @atom:N   1.0
-
-  }
-
-
-
-  # --------------------------------------------------------------------
-  # -- In this example, all force field parameters are stored in the  --
-  # -- file named "In Settings".  They can also go in sections like   --
-  # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... --
-  # --------------------------------------------------------------------
-
-
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j           pairstylename          eps sig  K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter  1.0 1.0 1 -1 0 0 0 0
-    pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
-    pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter  1.0 1.0 1 0  0 0 0 0
-  }
-  # (Interactions between different atom types use "arithmetic" 
-  #  and "maxmax" ("repulsion-wins") mixing rules.)
-
-
-  # 2-body (bonded) interactions:
-  #
-  #   Ubond(r) = (k/2)*(r-0)^2
-  #
-  #   The corresponding command is:
-  #
-  #   bond_coeff     bondType    bondstylename   k     r0
-  #
-
-  write_once("In Settings") {
-    bond_coeff     @bond:backbone   harmonic    66.6   1.0
-  }
-
-
-
-  # 3-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Uangle(theta) = (k/2)*(theta-theta0)^2   
-  #     (k in kcal/mol/rad^2, theta0 in degrees)
-  #
-  # The corresponding command is:
-  #
-  #   angle_coeff  angleType  anglestylename   k   theta0
-
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic    66.6  105.0
-  }
-
-  # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded
-  # together.  We do this by to asking moltemplate to generate this 
-  # 3-body interaction whenever 3 consecutively bonded atoms satisfy
-  # the following type requirement:
-  #
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    *  *  *          *  *
-  }
-
-
-
-
-
-  # 4-body interactions in this example are listed by atomType and bondType
-  # The atomIDs involved are determined automatically.  The forumula used is:
-  #
-  # Udihedral(phi) = K * (1 + cos(n*phi - d))
-  #
-  #     The d parameter is in degrees, K is in kcal/mol/rad^2.
-  #
-  # The corresponding command is:
-  #
-
-  # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x))   (delta=60)
-  #   (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120))
-  #            and  1.2*cos(3x)   = -1.2*cos(3x-180)
-  #            and  0.2*cos(x)    = -0.2*cos(x - 180)
-  #    This way, the energies match exactly with the implementation using charmm dihedrals.)
-  #
-  #                  dihedralType   dihedralstylename K1 phi1   K2 phi2  K3 phi3
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0   class2      1.2 120.0   0 0    1.2 180.0
-    dihedral_coeff @dihedral:turn        class2        0 0       0 0    0.2 180.0
-
-    # All of the cross-terms (for the class2 force-field) are zero (see docs):
-    dihedral_coeff @dihedral:delta60_0 class2  mbt    0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  ebt    0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  at     0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  aat    0 0 0
-    dihedral_coeff @dihedral:delta60_0 class2  bb13   0 0 0
-    dihedral_coeff @dihedral:turn      class2  mbt    0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  ebt    0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  at     0 0 0 0 0 0 0 0
-    dihedral_coeff @dihedral:turn      class2  aat    0 0 0
-    dihedral_coeff @dihedral:turn      class2  bb13   0 0 0
-  }
-
-  # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy
-  # the following type requirements:
-
-  write_once("Data Dihedrals By Type") {
-    # dihedralType         atomtypes1    2      3      4    bondtypes1 2 3
-
-    @dihedral:delta60_0    @atom:H  @atom:L  @atom:H  @atom:L   *  *  *
-    @dihedral:delta60_0    @atom:H  @atom:H  @atom:L  @atom:L   *  *  *
-    @dihedral:delta60_0    @atom:H  @atom:L  @atom:L  @atom:H   *  *  *
-    @dihedral:delta60_0    @atom:L  @atom:H  @atom:H  @atom:L   *  *  *
-
-    @dihedral:turn         @atom:N  @atom:*  @atom:*  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:*  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:*   *  *  *
-    @dihedral:turn         @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-
-    #### Comment out the next 6 lines: (They are redundant with the lines above)
-    ## @dihedral:delta60_0 @atom:L  @atom:H  @atom:L  @atom:H   *  *  *
-    ## @dihedral:delta60_0 @atom:L  @atom:L  @atom:H  @atom:H   *  *  *
-    ## @dihedral:turn      @atom:N  @atom:N  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:N  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:*  @atom:N  @atom:N   *  *  *
-    ## @dihedral:turn      @atom:*  @atom:*  @atom:*  @atom:N   *  *  *
-    ###################################################################
-  }
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
deleted file mode 100644
index 6300c4ce3f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt
+++ /dev/null
@@ -1,12 +0,0 @@
-import "1beadProtSci2010.lt"
-
-using namespace 1beadProtSci2010
-
-prot = new 4HelixBundle
-
-write_once("Data Boundary") {
-  0 100  xlo xhi
-  0 100  ylo yhi
-  0 100  zlo zhi
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min
deleted file mode 100644
index 8eb3a03cbb..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min
+++ /dev/null
@@ -1,19 +0,0 @@
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz
-
-minimize 1.0e-5 1.0e-7 500 2000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt
deleted file mode 100644
index a0f02dc738..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt
+++ /dev/null
@@ -1,44 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-
-# -- Atom Definition Section --
-
-# I you want to be careful, you can minimize the system first.
-# (Try using "run.in.min" and uncomment the line below)
-# read_data system_after_min.data
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.008
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
-# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-
-fix fxlan all langevin 0.4 0.4 1.0 48279
-fix fxnve all nve
-
-# Notes:
-# The temperature is in reduced units and is set to 0.4.
-# The inverse-damping-rate "damp" (which has units of time) is set to 1.0.
-# (See http://lammps.sandia.gov/doc/fix_langevin.html)
-
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo_modify   norm no  #(report total energy not energy / num_atoms)
-thermo          500     #(time interval for printing out "thermo" data)
-
-restart         10000000  restart_nvt
-
-run		1000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT
deleted file mode 100644
index 305d00d636..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT
+++ /dev/null
@@ -1,114 +0,0 @@
- This example shows how to build a multicomponent spherical vesicle.
- The lipid bilayer is composed of two different lipids (DPPC and DLPC).
- The vesicle also contains trans-membrane protein inclusions.
-
- The coordinates for the vesicle are constructed by PACKMOL (see below).
-
- The DPPC lipid model is described here:
-      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-      Physical Review E, Vol 72, 011915 (2005)
- (The DLPC model is a truncated version of DPPC. Modifications discussed below.)
- The protein model is described here:
-      G. Bellesia, AI Jewett, and J-E Shea, 
-      Protein Science, Vol19 141-154 (2010)
-
---- PREREQUISITES: ---
-
-1) This example requires PACKMOL.  You can download PACKMOL here:
-
-  http://www.ime.unicamp.br/~martinez/packmol/
-
- (Moltemplate does not come with an easy way to generate spherically-symmetric
- structures, so I used the PACKMOL program to move the molecules into position.)
-
-2) This example requires the "dihedral_style fourier", which is currently 
-in the USER-MISC package.  Build LAMMPS with this package enabled using
-   make yes-user-misc
-before compiling LAMMPS. 
-(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.)
-
-3) This example may require additional features to be added to LAMMPS.
-If LAMMPS complains about an "Invalid pair_style", then
- a) download the "additional_lammps_code" from 
-    http://moltemplate.org     (upper-left corner menu)
- b) unpack it
- c) copy the .cpp and .h files to the src folding of your lammps installation.
- d) (re)compile LAMMPS.
-
------- Details -------
-
-This example contains a coarse-grained model of a 4-helix bundle protein
-inserted into a lipid bilayer (made from a mixture of DPPC and DLPC).
-
-    -- Protein Model: --
-
-The coarse-grained protein is described in:
-   G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010)
-Here we use the "AUF2" model described in that paper.
-(The hydrophobic beads face outwards.)
-
-    -- Memebrane Model: --
-
-The DPPC lipid bilayer described in:
-     G. Brannigan, P.F. Philips, and F.L.H. Brown,
-     Physical Review E, Vol 72, 011915 (2005)
-and:
-     M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-     J. Chem. Phys. 135, 244701 (2011)
-
-As in Watson(JCP 2011), rigid bond-length constraints 
-have been replaced by harmonic bonds. 
-
-A truncated version of this lipid (named "DLPC") has also been added. 
-The bending stiffness of each lipid has been increased to compensate 
-for the additional disorder resulting from mixing two different types 
-of lipids together.  (Otherwise pores appear.)
-Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models 
-have not been carefully parameterized to reproduce the correct behavior in 
-a lipid bilayer mixture.
-
-    -- Interactions between the proteins and lipids --
-
-This is discussed in the "system.lt" file.
-
---- Building the files necessary to run a simulation in LAMMPS ---
-
-step 1) Run PACKMOL
-
-        Type these commands into the shell.
-        (Each command could take several hours.)
-
-cd packmol_files
-  packmol < step1_proteins.inp   # This step determines the protein's location
-  packmol < step2_innerlayer.inp # this step builds the inner monolayer
-  packmol < step3_outerlayer.inp # this step builds the outer monolayer
-cd ..
-
-step 2) Run MOLTEMPLATE
-        Type these commands into the shell.
-        (This could take up to 10 minutes.)
-
-cd moltemplate_files
-  moltemplate.sh system.lt -xyz ../system.xyz
-  mv -f system.in* system.data ../
-  cp -f table_int.dat ../
-cd ..
-
---- Running LAMMPS ---
-
-step3) Run LAMMPS:
-        Type these commands into the shell.
-        (This could take days.)
-
-lmp_linux -i run.in.min  # Minimize the system (important, and very slow)
-
-lmp_linux -i run.in.nvt  # Run a simulation at constant volume
-
-If you have compiled the MPI version of lammps, you can run lammps in parallel:
-
-mpirun -np 4 lmp_linux -i run.in.min
-  or
-mpirun -np 4 lmp_linux -i run.in.nvt
-
-(Assuming you have 4 cores, for example.)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT
deleted file mode 100644
index f11c438ad4..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT
+++ /dev/null
@@ -1,20 +0,0 @@
-WARNING:
-
-   This is not a realistic simulation of proteins in a lipid membrane.  This 
-example was only intented to be a technical demonstration to show how to 
-combine totally different kinds of coarse-grained molecules (with different 
-kinds of force-fields) together in the same simulation in LAMMPS.  Tuning the 
-force-field parameters to get realistic results was not the goal.  I did
-not take the extra time to do this.  If you have suggestions for changes, 
-please email me (jewett.aij at gmail dot com).
-
-   In addition, I have noticed that newer versions of PACKMOL do not 
-always succeed at generating a spherical vesicle in a reasonable amount of time.
-(You may have to play with the .inp files in the packmol_files directory 
- to get PACKMOL to produce any files at all.
-
-(NOTE: This example also demonstrantes how to use an external program 
- ("packmol") to generate the coordinates for the atoms in the system.  
- PLEASE USE "packmol", NOT "ppackmol". -the parallel version of "packmol".
- This is because "ppackmol" is more likely to get caught in infinite loops.)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh
deleted file mode 100755
index ab62f6fb59..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" file is a LAMMPS input script containing
-# references to the input scripts and data files
-# you hopefully have created earlier with MOLTEMPLATE and PACKMOL:
-#   system.in.init, system.in.settings, system.in.coords, system.data, 
-#   and table_int.dat
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-lmp_mpi -i run.in.min  # Minimize the system (important, and very slow)
-
-lmp_mpi -i run.in.nvt  # Run a simulation at constant volume
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.min
-#or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
deleted file mode 100755
index f695f6d0ef..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh
+++ /dev/null
@@ -1,65 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-# First, generate the coordinates (the "system.xyz" file).
-# (This can be a very slow process.)
-
-
-
-cd packmol_files
-
-  # You must run each packmol commend one after the other.
-  # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
-  # "inp" file.  This should not happen.  You can also usually interrupt
-  # packmol after 30 minutes, and the solution at that point (an .xyz file)
-  # should be good enough for use.
-  packmol < step1_proteins.inp   # This step determines the protein's location
-                                 # It takes ~20 minutes (on an intel i7)
-  packmol < step2_innerlayer.inp # this step builds the inner monolayer
-                                 # It takes ~90 minutes
-  packmol < step3_outerlayer.inp # this step builds the outer monolayer
-                                 # It takes ~4 hours
-
-
-  # NOTE: PLEASE USE "packmol", NOT "ppackmol".  ("ppackmol" is the parallel
-  #       version of packmol using OpemMP.  This example has NOT been tested
-  #       with "ppackmol".  Our impression was that the "ppackmol" version
-  #       is more likely to get stuck in an infinite loop.  -Andrew 2015-8)
-
-
-  # Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates
-  # in all the atoms of all the molecules.  Later we will run moltemplate.sh 
-  # using the "-xyz ../system.xyz" command line argument.  That will instruct
-  # moltemplate to look for a file named "system.xyz" in the parent directory.
-  # So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it
-  # to this directory so that later moltemplate.sh can find it.
-
-  mv -f step3_outerlayer.xyz ../system.xyz
-cd ..
-
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -xyz ../system.xyz system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # The "table_int.dat" file contains tabular data for the lipid INT-INT atom 
-  # 1/r^2 interaction.  We need it too. (This slows down the simulation by x2,
-  # so I might look for a way to get rid of it later.)
-  cp -f table_int.dat ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
deleted file mode 100644
index 2e510ebd9e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt
+++ /dev/null
@@ -1,233 +0,0 @@
-# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle (or a 4-strand beta-barrel).
-#    This approach is optional.  If your protein has helices which are not
-#    identical, you should probably just include all 4 helices in a single
-#    "Data Atoms" section and don't try to subdivide the protein into pieces.)
-
-
-
-1beadProtSci2010 {  # <-- enclose definitions in a namespace for portability
-
-  # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each)
-
-  A16 {
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -2.4      -2.4       0.0
-      $atom:a2  $mol:... @atom:../sL  0.0       2.4      -2.4       3.6
-      $atom:a3  $mol:... @atom:../sH  0.0       2.4       2.4       7.2
-      $atom:a4  $mol:... @atom:../sH  0.0      -2.4       2.4       10.8
-      $atom:a5  $mol:... @atom:../sL  0.0      -2.4      -2.4       14.4
-      $atom:a6  $mol:... @atom:../sL  0.0       2.4      -2.4       18.0
-      $atom:a7  $mol:... @atom:../sH  0.0       2.4       2.4       21.6
-      $atom:a8  $mol:... @atom:../sH  0.0      -2.4       2.4       25.2
-      $atom:a9  $mol:... @atom:../sL  0.0      -2.4      -2.4       28.8
-      $atom:a10 $mol:... @atom:../sL  0.0       2.4      -2.4       32.4
-      $atom:a11 $mol:... @atom:../sH  0.0       2.4       2.4       36.0
-      $atom:a12 $mol:... @atom:../sH  0.0      -2.4       2.4       39.6
-      $atom:a13 $mol:... @atom:../sL  0.0      -2.4      -2.4       43.2
-      $atom:a14 $mol:... @atom:../sL  0.0       2.4      -2.4       46.8
-      $atom:a15 $mol:... @atom:../sH  0.0       2.4       2.4       50.4
-      $atom:a16 $mol:... @atom:../sH  0.0      -2.4       2.4       54.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # A16
-
-
-  T3 { # T3 is a "turn" region consisting of 3 beads
-
-    #  AtomID   MoleculeID AtomType  Charge       X        Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../tN  0.0      -4.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../tN  0.0       0.0       3.3     -1.44
-      $atom:a3  $mol:... @atom:../tN  0.0       4.8       0.0       0.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-    }
-
-  } # T3
-
-
-  # ----- Now build a larger molecule using A16 and T3 -------
-
-  # Create a 4-Helix bundle.
-  # In this version, the hydrophobic beads are poing outward.
-  # I oriented them this way because I want to place this protein in a membrane.
-  # (There is another file in this directory containing alternate version
-  #  of this same molecule with the hydrophobic beads pointing inward.)
-
-  4HelixInsideOut {
-    helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot(  45, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9)
-    turn2  = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0)
-    turn3  = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOut
-
-
-  # -------- Minor coordinates adjustment: -----------
-
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6 = 0.8)
-
-  4HelixInsideOut.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-
-  #  -------------- Force-Field Parameters ------------
-
-  #  Units and force-field styles for this protein model
-  #  (These can be overridden later.)
-
-  write_once("In Init") {
-    units           real
-    atom_style      full
-    bond_style      hybrid harmonic
-    angle_style     hybrid harmonic
-    dihedral_style  hybrid fourier
-    pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   #(turn on "1-4" interactions)
-  }
-
-  #  --- Distance Units ---
-  # In this version of the model, sigma (the bond-length 
-  # and particle diameter) is rounded to 4.8 Angstroms.
-  #
-  #  --- Energy & Temperature Units ---
-  #   In this protein model, "epsilon" represents the free energy 
-  # bonus for bringing two hydrophobic amino acids together.  
-  # Here I choose to set epsilon to 1.806551818181818 kCal/mole.
-  # This value was chosen so that a temperature of 300 Kelvin lies at 
-  # 0.33 epsilon, which is the unfolding temperature of the marginally stable 
-  # "ASF1" protein model from the Bellesia et al 2010 paper.
-  #   This choice insures that both the "ASF1" model from that paper,
-  # as well as the much more stable "AUF2" protein we use here (which
-  # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin,
-  # in the bulk at least.  (However it's not clear that these energy
-  # parameters will work well for a protein in membrane.  Perhaps I'll
-  # run some tests and fine tune these parameters for this scenario.)
-
-
-  # 2-body (non-bonded) interactions:
-  #
-  #   Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6)
-  #
-  #              i       j            pairstylename            eps sig K L
-  #
-  write_once("In Settings") {
-    pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter  1.8065518 4.8 1 -1
-    pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-    pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter  1.8065518 4.8 1 0
-  }
-
-  # The exact value of the bond_coeff does not matter too much as long as 
-  # it is "stiff enough".  Here I use a softer bond spring than the one 
-  # used in the paper so that I can increase the time step.
-  # I also use a relatively soft spring to constrain the bond angles.
-
-  #   bond_coeff     bondType            bondstylename    k    r0
-
-  write_once("In Settings") {
-    bond_coeff @bond:1beadProtSci2010/backbone harmonic  10.0  4.8
-  }
-
-
-  # angleType       atomtypes1 2 3   bondtypes1 2
-
-  write_once("Data Angles By Type") {
-    @angle:backbone    @atom:*  @atom:*  @atom:*   @bond:*  @bond:*
-  }
-
-  #   angle_coeff  angleType  anglestylename   k   theta0
-  write_once("In Settings") {
-    angle_coeff @angle:backbone   harmonic   100.0  105.0
-  }
-
-
-  #   dihedralType         atomtypes1 2 3 4                  bondtypes1 2 3
-
-  write_once("Data Dihedrals By Type") {
-    # For a chain of sH and sL atoms, use the @dihedral:delta65_0 
-    # parameters.  (This corresponds to the "AUF2" model from the
-    # Bellesia et. al 2010 paper.)
-
-    @dihedral:delta65_0  @atom:s* @atom:s* @atom:s* @atom:s*   *  *  *
-
-    # If "tN" (turn) atoms are present, use the @dihedral:turn parameters
-
-    @dihedral:turn       @atom:tN @atom:*  @atom:*  @atom:*    *  *  *
-  }
-
-  write_once("In Settings") {
-    dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0
-    dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0
-    dihedral_coeff @dihedral:turn      fourier 1 0.361310 3 0
-    # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon.
-  }
-
-
-  #  --- Mass Units ---
-  # Typical amino acids weigh approximately 110.0 grams/mole.  (Rounding down):
-  write_once("Data Masses") {
-    @atom:1beadProtSci2010/sH 100.0
-    @atom:1beadProtSci2010/sL 100.0
-    @atom:1beadProtSci2010/tN 100.0
-  }
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
deleted file mode 100644
index 38b1b48f88..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt
+++ /dev/null
@@ -1,225 +0,0 @@
-### THIS FILE IS OPTIONAL AND IS NOT NECESSARY.  IN THIS FILE, I DEFINED SOME ##
-### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE##
-#
-# This file defines a family of coarse-grained protein models used in:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-#
-# Strategy:
-#
-#1) First I'll define some building blocks (A16, B16, T3)
-#   which are helices, sheets and turns of a predetermined length)
-
-import "1beadProtSci2010.lt"
-
-#   We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below
-#
-#2)  Then I'll copy and paste them together to build
-#    a 4-helix bundle or a 4-strand beta-barrel.
-
-
-1beadProtSci2010 {  #<-- Add new molecules to existing namespace defined earlier
-                    #  This way we don't have to start from scratch.  We can
-                    #  use all the atom types and angle settings defined earlier
-
-  # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each)
-
-  B16 {
-
-    #  AtomID   MoleculeID AtomType  Charge      X         Y         Z
-
-    write('Data Atoms') {
-      $atom:a1  $mol:... @atom:../sL  0.0      -1.8       0.0       0.0
-      $atom:a2  $mol:... @atom:../sH  0.0       1.8       0.0       4.8
-      $atom:a3  $mol:... @atom:../sL  0.0      -1.8       0.0       9.6
-      $atom:a4  $mol:... @atom:../sH  0.0       1.8       0.0       14.4
-      $atom:a5  $mol:... @atom:../sL  0.0      -1.8       0.0       19.2
-      $atom:a6  $mol:... @atom:../sH  0.0       1.8       0.0       24.0
-      $atom:a7  $mol:... @atom:../sL  0.0      -1.8       0.0       28.8
-      $atom:a8  $mol:... @atom:../sH  0.0       1.8       0.0       33.6
-      $atom:a9  $mol:... @atom:../sL  0.0      -1.8       0.0       38.4
-      $atom:a10 $mol:... @atom:../sH  0.0       1.8       0.0       43.2
-      $atom:a11 $mol:... @atom:../sL  0.0      -1.8       0.0       48.0
-      $atom:a12 $mol:... @atom:../sH  0.0       1.8       0.0       52.8
-      $atom:a13 $mol:... @atom:../sL  0.0      -1.8       0.0       57.6
-      $atom:a14 $mol:... @atom:../sH  0.0       1.8       0.0       62.4
-      $atom:a15 $mol:... @atom:../sL  0.0      -1.8       0.0       67.2
-      $atom:a16 $mol:... @atom:../sH  0.0       1.8       0.0       72.0
-    }
-
-    write('Data Bonds') {
-      $bond:b1 @bond:../backbone $atom:a1 $atom:a2
-      $bond:b2 @bond:../backbone $atom:a2 $atom:a3
-      $bond:b3 @bond:../backbone $atom:a3 $atom:a4
-      $bond:b4 @bond:../backbone $atom:a4 $atom:a5
-      $bond:b5 @bond:../backbone $atom:a5 $atom:a6
-      $bond:b6 @bond:../backbone $atom:a6 $atom:a7
-      $bond:b7 @bond:../backbone $atom:a7 $atom:a8
-      $bond:b8 @bond:../backbone $atom:a8 $atom:a9
-      $bond:b9 @bond:../backbone $atom:a9 $atom:a10
-      $bond:b10 @bond:../backbone $atom:a10 $atom:a11
-      $bond:b11 @bond:../backbone $atom:a11 $atom:a12
-      $bond:b12 @bond:../backbone $atom:a12 $atom:a13
-      $bond:b13 @bond:../backbone $atom:a13 $atom:a14
-      $bond:b14 @bond:../backbone $atom:a14 $atom:a15
-      $bond:b15 @bond:../backbone $atom:a15 $atom:a16
-    }
-
-  } # B16
-
-  # ----- Now build larger molecules using B16 and T3 -------
-
-
-  4SheetBarrel {
-    sheet1 = new B16.rot(  45, 0,0,1).move(-4.762203156,-4.762203156, -36.0)
-    sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0)
-    sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0)
-    sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6)
-    turn2  = new T3.rot(  0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4)
-    turn3  = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:sheet1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:sheet2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:sheet3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:sheet2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:sheet3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:sheet4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # Below I define several alternate conformations of the"4HelixBundleInsideOut"
-  # molecule I defined earlier in "1beadProtSci2010.lt".  Same molecule however.
-
-  4HelixBundle {
-    helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4)
-    helix2 = new A16.rot(  45, 0,0,1).move( 5.70,-5.70,-28.8)
-    helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2)
-    helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-
-    turn1  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(  8,0,0,1).move(-3.6,-4.8,28.2)
-    turn2  = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9)
-    turn3  = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4)
-
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixBundle
-
-
-
-
-  #  ---  alternate conformations (same molecule) ----
-
-  # In the following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixBundleLoose {
-
-    helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(  45, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4)
-    turn2  = new T3.rot(  0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8)
-    turn3  = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone  $atom:turn1/a1    $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone  $atom:turn1/a3    $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone  $atom:turn2/a1    $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone  $atom:turn2/a3    $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone  $atom:turn3/a1    $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone  $atom:turn3/a3    $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-  }
-
-
-  # In following version, the helices are oriented in a similar way, 
-  # but they are separated a little further away from eachother.
-
-  4HelixInsideOutLoose {
-    helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0)
-    helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0)
-    helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0)
-    helix4 = new A16.rot(  45, 0,0,1).move(-6.7347723, 6.7347723, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8)
-    turn2  = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2)
-    turn3  = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixInsideOutLoose
-
-
-
-
-  # In the following version, the 4 helices are arranged next to each other,
-  # side-by-side, in a planar conformation (instead of a compact bundle).
-
-  4HelixPlanar {
-    helix1 = new A16.rot(-00, 0,0,1).move(0,    0, -27.0)
-    helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0)
-    helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0)
-    helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0)
-
-    turn1  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move( 4.8, 0, 31.8)
-    turn2  = new T3.rot(  0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8)
-    turn3  = new T3.rot(180,1,0,0).rot(  0,0,0,1).move(34.6, 0, 31.8)
-
-    write('Data Bonds') {
-      $bond:turn1a  @bond:../backbone   $atom:turn1/a1   $atom:helix1/a16
-      $bond:turn1b  @bond:../backbone   $atom:turn1/a3   $atom:helix2/a16
-      $bond:turn2a  @bond:../backbone   $atom:turn2/a1   $atom:helix3/a1
-      $bond:turn2b  @bond:../backbone   $atom:turn2/a3   $atom:helix2/a1
-      $bond:turn3a  @bond:../backbone   $atom:turn3/a1   $atom:helix3/a16
-      $bond:turn3b  @bond:../backbone   $atom:turn3/a3   $atom:helix4/a16
-    }
-    create_var { $mol } # molecule ID number shared by all atoms in this protein
-
-  } # 4HelixPlanar
-
-
-  # -------- Minor coordinates adjustment: -----------
-  # Those coordinates in the commands above are a little too large.
-  # To make it easier to type them in, I was using sigma=6.0 Angstroms.
-  # Instead, here I'll try using sigma=4.8 Angstroms.   4.8/6.0 = 0.8)
-
-  4SheetBarrel.scale(0.8)
-  4HelixBundle.scale(0.8)
-  4HelixBundleLoose.scale(0.8)
-  4HelixInsideOutLoose.scale(0.8)
-  4HelixPlanar.scale(0.8)
-
-  # Note: "scale()" only effects the initial coordinates of
-  #       the molecule, not the force field parameters.
-  #       (If you plan to minimize the molecule, you don't need to 
-  #        be so careful about the initial coordinates.  In that case,
-  #        you don't have worry about "scale()".  Feel free to remove.)
-
-
-} # 1beadProtSci2010 (namespace)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
deleted file mode 100644
index 24be50aced..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt
+++ /dev/null
@@ -1,196 +0,0 @@
-# Note:
-#
-#    This example may require additional features to be added to LAMMPS.  If
-# LAMMPS complains about an "Invalid pair_style", then download copy the
-# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS
-# "src" directory and recompile LAMMPS.
-#
-# -------- Description --------
-#
-# This example contains an implementation of the DPPC lipid bilayer described in
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# and:
-#      M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown
-#      J. Chem. Phys. 135, 244701 (2011)
-#
-# As in Watson(JCP 2011), rigid bond-length constraints have been replaced 
-# by harmonic bonds.
-#
-#   A truncated version of this lipid (named "DLPC") has also been added.
-# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully
-# parameterized to reproduce the correct behavior in a lipid bilayer mixture.
-#
-#   Units:
-#
-# The "epsilon" parameter in their model is approximately 2.75 kJ/mole
-#     ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ)
-# The "sigma" parameter corresponds to 7.5 angstroms.
-
-
-CGLipidBr2005 {
-
-
-  write_once("In Init") {
-    # -- Default styles for "CGLipidBr2005" --
-    units           real
-    atom_style      full
-    # (Hybrid force field styles were used for portability.)
-    bond_style      hybrid harmonic
-
-    #angle_style     hybrid cosine/delta # <- used in the original article
-    angle_style     hybrid harmonic  # <- prevents unphysical acute angle turns
-    # Explanation:
-    # angle_style cosine/delta:  U(theta) = k*(1-cos(theta-theta0))
-    # angle_style     harmonic:  U(theta) = k*(theta-theta0)^2
-
-    dihedral_style  none
-    improper_style  none
-
-    pair_style  hybrid table linear 1130 &
-                lj/charmm/coul/charmm/inter es4k4l 14.5 15
-
-    pair_modify     mix arithmetic
-    special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-  }
-
-
-  DPPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  33.75 # DPPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  26.25
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  18.75
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00  11.25
-      $atom:t3 $mol:. @atom:../tail  0.0  1.00  0.00   3.75
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-      $bond:b4    @bond:../backbone   $atom:t2 $atom:t3
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-      $angle:a3   @angle:../backbone  $atom:t1  $atom:t2  $atom:t3
-    }
-
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-
-  } #DPPC
-
-
-  DLPC {
-    write("Data Atoms") {
-      $atom:h  $mol:. @atom:head     0.0  0.00  0.00  30.00 # DLPC head atom
-      $atom:i  $mol:. @atom:../int   0.0 -1.00  0.00  22.50
-      $atom:t1 $mol:. @atom:../tail  0.0  1.00  0.00  15.00
-      $atom:t2 $mol:. @atom:../tail  0.0 -1.00  0.00   7.50
-    }
-    write("Data Bonds") {
-      $bond:b1    @bond:../backbone   $atom:h  $atom:i
-      $bond:b2    @bond:../backbone   $atom:i  $atom:t1
-      $bond:b3    @bond:../backbone   $atom:t1 $atom:t2
-    }
-    write("Data Angles") {
-      $angle:a1   @angle:../backbone  $atom:h   $atom:i   $atom:t1
-      $angle:a2   @angle:../backbone  $atom:i   $atom:t1  $atom:t2
-    }
-    # Define properties of the local (lipid-specific) atom:head type atom:
-    write_once("Data Masses") {
-      @atom:head  200.0
-    }
-    write_once("In Settings") {
-      pair_coeff @atom:head  @atom:head  lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-      pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-    }
-  } #DLPC
-
-
-  # Particles and properties shared by all lipid types:
-
-  write_once("Data Masses") {
-    @atom:int     200.0
-    @atom:tail    200.0
-  }
-
-  write_once("In Settings") {
-    # -- Default settings/parameters for "CGLipidBr2005" --
-    # (Hybrid bond & angle styles were used for portability.)
-
-    #  As in Watson(JCP 2011), rigid bond-length constraints 
-    #  have been replaced by harmonic bonds.
-    #  The k_theta parameter should lie in between 5*epsilon and 10*epsilon.
-    bond_coeff   @bond:backbone   harmonic     116.847 7.5 #<--2*5000*eps/sig^2
-  }
-
-  write_once("In Settings") {
-    #  cosine/delta: U(theta) = k*(1-cos(theta-theta0))
-    #angle_coeff  @angle:backbone  cosine/delta  4.60086042   180 #<--  7*eps
-    #  harmonic: U(theta) = k*(theta-theta0)^2     not (k/2)*(theta-theta0)^2
-    angle_coeff  @angle:backbone  harmonic      9.85898661    180 #<-->30*eps
-  }
-  # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper
-  # to attempt to compensate for the fact that here we are using a lipid
-  # mixture of DPPC and DLPC.  (The mixture of lipids introduces a great deal 
-  # of disorder into the bilayer which would not be present in a DPPC bilayer.
-  # This causes pores to form.  Increasing the angle stiffness prevents this.)
-
-  write_once("In Settings") {
-
-    # The interaction of "atom:int" with other "atom:int" atoms is given by
-    # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at 
-    # r=3*sigma.  This was implemented using pair_style table.
-    # Unfortunately, mixing lj/charmm and "table" pair styles in the same
-    # simulation is very inneficient.
-
-    pair_coeff @atom:int  @atom:int  table  table_int.dat  INT
-
-    # The interaction of tail beads with eachother is given by the formula below
-    # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules:
-    # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6),
-    pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-    pair_coeff @atom:int  @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1
-
-    # The interaction between head beads from different types of lipids
-    # is (currently) repulsive:
-    pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0
-
-  }  # write_once("In Settings")
-
-
-  # Note: I divided epsilon by 4 to get "0.1643" because we are using the 
-  # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6)
-  # (The "es4k4l" coeffstyle is the default.) Using this convention makes it
-  # easier to mix this coarse-grained lipid model with other molecular models.
-
-
-
-} # CGLipidBr2005
-
-
-
-
-
-
-
-
-# Note: This example has not been optimized for speed.
-#
-# Unfortunately, using both lj/charmm and "table" pair styles in the same
-# simulation seems to be very inneficient.  (The simulation is twice as slow
-# as using only the "lj/charmm" pair styles for every pairwise interaction, 
-# ...and about 25% slower than using "table" for every pairwise interaction.
-# However the lennard-jones pair styles support mixing, so we use them to
-# make it easier to run these molecules with other molecules which don't use
-# pair_table.  I felt that portability was worth the extra 25% slow down.)
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
deleted file mode 100755
index b0de637379..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh
+++ /dev/null
@@ -1,22 +0,0 @@
-# This example shows how to build a multicomponent spherical vesicle.
-# The lipid bilayer is composed of two different lipids (DPPC and DLPC), 
-# The vesicle contains 120 trans-membrane protein inclusions.
-#
-# ---------------- Prerequisites: ------------------
-# You must run packmol to generate the coordinates beforehand.
-# Afterwards, move and rename the final coordinate file to "../system.xyz"
-# To do this, check the README.sh file in the ../packmol_files directory.
-# (or follow these instructions below)
-#
-#  cd ../packmol_files
-#  packmol < step1_proteins.inp
-#  packmol < step2_innerlayer.inp
-#  packmol < step3_outerlayer.inp
-#  cp step3_outerlayer.xyz ../system.xyz
-#
-#  These steps could take a few hours.
-#
-# --- After you have done that, you can run moltemplate using this command: ---
-
-moltemplate.sh system.lt -xyz ../system.xyz
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
deleted file mode 100755
index 0d09e4d02e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py
+++ /dev/null
@@ -1,29 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity)
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12)  -  3.0*sigma*sigma/(r*r))
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-rcut    = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    if r > rcut:
-        U_r = 0.0
-        F_r = 0.0
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
deleted file mode 100755
index 32147e444a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py
+++ /dev/null
@@ -1,70 +0,0 @@
-#!/usr/bin/env python
-
-# Calculate a table of pairwise energies and forces between "INT" atoms
-# in the lipid membrane model described in 
-#   Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-# I realized later this is not what we want because although energy is conserved
-# all enrgies are shifted with respect to energies used in the Brannigan paper
-# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole).
-# (So don't use this.)
-
-# Calculate and print a
-
-def S(r, rc1, rc2, derivative=False):
-    """ 
-    Calculate the switching function S(r) which decays continuously
-    between 1 and 0 in the range from rc1 to rc2 (rc2>rc1):
-       S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3
-    I'm using the same smoothing/switching cutoff function used by the CHARMM
-    force-fields.  (I'm even using the same code to implement it, taken 
-    from lammps charmm/coul/charmm pair style, rewritten in python.)
-
-    """
-    assert(rc2>rc1)
-    rsq           = r*r
-    rc1sq         = rc1*rc1
-    rc2sq         = rc2*rc2
-    denom_lj_inv  = (1.0 / ((rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)*
-                            (rc2sq-rc1sq)))
-    if rsq > rc2sq:
-        return 0.0
-    elif rsq < rc1sq:
-        if derivative:
-            return 0.0
-        else:
-            return 1.0
-    else:
-        rc2sq_minus_rsq    = (rc2sq - rsq)
-        rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq
-        if derivative:
-            return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv)
-        else:
-            return (rc2sq_minus_rsq_sq *
-                    (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv)
-
-
-def U(r, eps, sigma):
-    return eps*   (0.4*pow((sigma/r),12) -   3.0*sigma*sigma/(r*r))
-
-def F(r, eps, sigma):
-    return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r))
-
-epsilon = 2.75/4.184 # kCal/mole
-sigma   = 7.5
-Rmin    = 0.02
-Rmax    = 22.6
-Rc1     = 22.0
-Rc2     = 22.5
-N       = 1130
-
-for i in range(0,N):
-    r = Rmin + i*(Rmax-Rmin)/(N-1)
-    U_r = U(r, epsilon, sigma)
-    F_r = F(r, epsilon, sigma)
-    # Multiply U(r) & F(r) by the smoothing/switch function
-    U_r = U_r * S(r, Rc1, Rc2)
-    F_r = U_r * S(r, Rc1, Rc2, True)  +  F_r * S(r, Rc1, Rc2, False)
-    print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r))
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
deleted file mode 100644
index f73c0d5f1d..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt
+++ /dev/null
@@ -1,166 +0,0 @@
-# Description:
-# 
-# This example shows how to build a multicomponent spherical vesicle.
-# The lipid bilayer is composed of two different lipids (DPPC and DLPC), 
-# The vesicle contains 120 trans-membrane protein inclusions.
-#
-# The DPPC lipid model is described here:
-#      G. Brannigan, P.F. Philips, and F.L.H. Brown,
-#      Physical Review E, Vol 72, 011915 (2005)
-# The protein model is described here:
-#      G. Bellesia, AI Jewett, and J-E Shea, 
-#      Protein Science, Vol19 141-154 (2010)
-# The new DLPC model is a truncated version of DPPC, 
-# (Its behaviour has not been rigorously tested.)
-# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to 
-# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293
-#
-# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below)
-# 
-# NOTE:
-#   This example may require additional features to be added to LAMMPS.
-# If LAMMPS complains about an "Invalid pair_style", then copy the code
-# in the "additional_lammps_code" directory into your LAMMPS "src" directory
-# and recompile LAMMPS.
-
-# First, load the definitions of the molecules we will need:
-
-import "CGLipidBr2005.lt"
-using namespace CGLipidBr2005
-
-import "1beadProtSci2010.lt"
-using namespace 1beadProtSci2010
-
-# PREREQUISITES:
-# Coordinates for the molecules in this example are loaded from an .XYZ file
-# created by PACKMOL.  This must be done in advance.  (See ../packmol_files/)
-#
-# The XYZ file was created by PACKMOL in 3 steps:
-# (Add the proteins, then pack lipids in the inner & outer layers around them.)
-#
-# step1) Creae 120 proteins.  Distribute them on the surface of the sphere.
-#
-# step2) Keeping the coordinates from step1 fixed, 
-#     a) first we add 9500 DPPC lipids to the inner monolayer
-#     b)  then we add 9500 DLPC lipids to the inner monolayer
-#
-# step3) Keeping the coordinates from steps 1 and 2 fixed, 
-#     a) first we add 12500 DPPC lipids to the outer monolayer
-#     b)  then we add 12500 DLPC lipids to the outer monolayer
-#
-# The order that molecules are created in moltemplate should match the order
-# they appear in the final XYZ file created by PACKMOL.  (See above.)
-# Consequently I instantiate the molecules in the same order here:
-
-
-# Step 1)                   ---- protein inclusions ----
-
-proteins = new 4HelixInsideOut [120]
-
-# Step 2a)                  ---- inner monolayer ----
-dppc_in = new DPPC [9500]
-# Step 2b)
-dlpc_in = new DLPC [9500]
-
-# Step 3a)                  ---- outer monolayer ----
-dppc_out = new DPPC [12500]
-# Step 3b)
-dlpc_out = new DLPC [12500]
-
-
-
-# ------------------ boundary conditions --------------------
-
-write_once("Data Boundary") {                                        
-  -500.0      500.0       xlo xhi
-  -500.0      500.0       ylo yhi
-  -500.0      500.0       zlo zhi                                     
-}
-
-
-# -------- interactions between protein and lipids ----------
-
-# Note: All atom types must include the full path (the name of
-# the namespace which defined them as well as the atom type name).
-# (This is because we are no longer inside that namespace.)
-
-
-write_once("In Settings") {
-
-  # Interactions between the protein and lipid atoms are usually
-  # determined by mixing rules.  However this is not possible some 
-  # for atoms (such as the "int" atoms in the lipid model which 
-  # interact using -1/r^2 attraction).  Lorentz-Berthelot mixing 
-  # rules do not make sense for these atoms so we must explicitly 
-  # define their interaction with all other atoms.
-
-  #                  i                      j                   pairstylename                  eps   sig K L
-
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-  # We want the interactions between hydrophobic residues and atoms in
-  # the interior of the lipid to be energetically similar to the attractive
-  # interactions between hydrophobic residues. (See 1beadProtSci2010.)
-
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1
-
-  # All other interactions between proteins and lipids are steric.
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0
-
-
-  # We also add an artificial attractive interaction between the 
-  # turn residues of the protein and the lipid head groups in
-  # order to keep the protein upright. This might not be necessary
-  
-  pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-  pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1
-
-  # Add a weak attractive interaction between hydrophilic "sL" beads 
-  # (Whose strength mimics the strength of interaction between tail beads
-  #  in the lipid.  This was absent from the original protein model.
-  #  However without some kind of weak attraction between residues,
-  #  the negative pressure in the interior of the bilayer membrane 
-  #  allways pulls the protein apart.  Recall that in the membrane,
-  #  the hydrophobic beads in the protein will face outwards towards the lipid
-  #  tails leaving the hydrophilic amino acids of the protein in the interior.
-  #  In reality, these polar groups form hydrogen bonds with each other.)
-
-  pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.3286 6.0 0.4 -1
-
-  # However these hydrophilic amino acids are not attracted to 
-  # the bilayer interior.
-
-  pair_coeff @atom:CGLipidBr2005/int   @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-  pair_coeff @atom:CGLipidBr2005/tail  @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter  0.1643 7.5 0.4 0
-
-}
-
-
-
-
-# Finally, we must combine the two force-field styles which were used for
-# the coarse-grained lipid and protein.  To do that, we write one last time 
-# to the "In Init" section.  When reading the "Init" section LAMMPS will 
-# read these commands last and this will override any earlier settings.
-
-write_once("In Init") {
-  # -- These styles override earlier settings --
-  units           real
-  atom_style      full
-  # (Hybrid force field styles were used for portability.)
-  bond_style      hybrid harmonic
-  angle_style     hybrid cosine/delta harmonic
-  dihedral_style  hybrid fourier
-  improper_style  none
-  pair_style  hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 1.0   # turn off pairs if "less than 3 bonds"
-}
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
deleted file mode 100644
index b0d651d67f..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat
+++ /dev/null
@@ -1,1139 +0,0 @@
-# Table for the INT-INT interaction from
-# Brannigan et al, Phys Rev E, 72, 011915 (2005)
-# This table contains 
-# i r_i  U(r_i)  -dU/dr|r_i
-#   where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2)
-
-INT
-N 1130
-
-1 0.02 2.0331818401e+30 1.21990910406e+33
-2 0.04 4.9638228518e+26 1.48914685554e+29
-3 0.06 3.82579033251e+24 7.65158066501e+26
-4 0.08 1.21187081343e+23 1.81780622014e+25
-5 0.1 8.32791281704e+21 9.99349538045e+23
-6 0.12 9.34030842897e+20 9.34030842897e+22
-7 0.14 1.46892540453e+20 1.25907891817e+22
-8 0.16 2.95866897809e+19 2.21900173357e+21
-9 0.18 7.19889946863e+18 4.79926631242e+20
-10 0.2 2.0331818401e+18 1.21990910406e+20
-11 0.22 6.47834392264e+17 3.53364213962e+19
-12 0.24 2.28034873754e+17 1.14017436877e+19
-13 0.26 8.72681951932e+16 4.02776285507e+18
-14 0.28 3.58624366341e+16 1.53696157003e+18
-15 0.3 1.56704372019e+16 6.26817488078e+17
-16 0.32 7.2233129348e+15 2.70874235055e+17
-17 0.34 3.48970861422e+15 1.23166186384e+17
-18 0.36 1.75754381558e+15 5.85847938527e+16
-19 0.38 9.18613895646e+14 2.90088598625e+16
-20 0.4 4.96382285179e+14 1.48914685554e+16
-21 0.42 2.76404230108e+14 7.89726371739e+15
-22 0.44 1.58162693423e+14 4.31352800247e+15
-23 0.46 9.27773983256e+13 2.42027995633e+15
-24 0.48 5.56725765996e+13 1.391814415e+15
-25 0.5 3.41111308981e+13 8.18667141564e+14
-26 0.52 2.13057117167e+13 4.91670270393e+14
-27 0.54 1.35459994024e+13 3.0102220895e+14
-28 0.56 8.75547769351e+12 1.87617379153e+14
-29 0.58 5.74645813711e+12 1.18892237325e+14
-30 0.6 3.8257903322e+12 7.65158066491e+13
-31 0.62 2.58128463312e+12 4.99603477424e+13
-32 0.64 1.7635041342e+12 3.30657025205e+13
-33 0.66 1.21901470178e+12 2.21639036726e+13
-34 0.68 8.51979641904e+11 1.50349348607e+13
-35 0.7 6.0167184547e+11 1.0314374497e+13
-36 0.72 4.29087845387e+11 7.15146409276e+12
-37 0.74 3.08855637556e+11 5.00846980094e+12
-38 0.76 2.24270970425e+11 3.54112058818e+12
-39 0.78 1.64210505205e+11 2.52631546702e+12
-40 0.8 1.2118708117e+11 1.81780621971e+12
-41 0.82 90109367359.1 1.31867367068e+12
-42 0.84 67481501334.4 9.64021449503e+11
-43 0.86 50880896383.4 7.09965997788e+11
-44 0.88 38613938681.2 5.26553710913e+11
-45 0.9 29486692086.8 3.93155896009e+11
-46 0.92 22650731882.4 2.95444330322e+11
-47 0.94 17498544395.3 2.23385674464e+11
-48 0.96 13591937526.4 1.69899220331e+11
-49 0.98 10612635712.6 1.29950642555e+11
-50 1.0 8327912706.34 99934953582.6
-51 1.02 6566502316.69 77252969474.2
-52 1.04 5201589672.36 60018343356.8
-53 1.06 4138717434.11 46853405843.3
-54 1.08 3307128665.58 36745874940.0
-55 1.1 2653529579.27 28947596241.1
-56 1.12 2137567708.15 22902511945.9
-57 1.14 1728534024.3 18195095739.0
-58 1.16 1402943799.0 14513212422.1
-59 1.18 1142752163.37 11621209113.9
-60 1.2 934030766.093 9340308300.6
-61 1.22 765981286.774 7534242773.65
-62 1.24 630196371.787 6098675145.29
-63 1.26 520103253.414 4953364870.6
-64 1.28 430542934.103 4036340534.04
-65 1.3 357450462.101 3299543229.91
-66 1.32 297610947.802 2705554551.18
-67 1.34 248472587.186 2225128105.44
-68 1.36 208002782.573 1835319108.76
-69 1.38 174576985.011 1518061159.35
-70 1.4 146892484.084 1259078837.33
-71 1.42 123901294.937 1047053582.16
-72 1.44 104757721.536 872981382.419
-73 1.46 88777241.639 729676313.267
-74 1.48 75404158.02 611385405.387
-75 1.5 64186061.7033 513488820.507
-76 1.52 54753607.1486 432265633.695
-77 1.54 46804443.7318 364710253.134
-78 1.56 40090410.0598 308388060.159
-79 1.58 34407297.9713 261321529.95
-80 1.6 29586646.6744 221900119.2
-81 1.62 25489145.661 188808745.634
-82 1.64 21999316.2868 160970856.824
-83 1.66 19021212.5921 137502982.517
-84 1.68 16474936.8715 117678352.86
-85 1.7 14293808.3245 100897694.735
-86 1.72 12422056.6082 86665727.6626
-87 1.74 10812938.3788 74572197.8496
-88 1.76 9427195.57103 64276535.39
-89 1.78 8231790.46096 55495411.7777
-90 1.8 7198865.45512 47992625.088
-91 1.82 6304885.77339 41570857.9644
-92 1.84 5529931.32911 36064946.1544
-93 1.86 4857110.59557 31336368.341
-94 1.88 4272074.43377 27268725.7382
-95 1.9 3762612.01167 23764025.6584
-96 1.92 3318314.28383 20739619.609
-97 1.94 2930293.18879 18125675.4316
-98 1.96 2590946.89128 15863086.114
-99 1.98 2293763.15199 13901736.4186
-100 2.0 2033154.33079 12199063.3122
-101 2.02 1804318.68586 10718858.1296
-102 2.04 1603123.57305 9430268.02169
-103 2.06 1426006.91783 8306962.01537
-104 2.08 1269893.96121 7326433.30293
-105 2.1 1132126.79514 6469414.48445
-106 2.12 1010404.62602 5719386.63441
-107 2.14 902733.052344 5062166.44376
-108 2.16 807380.928986 4485558.44681
-109 2.18 722843.627253 3979061.59742
-110 2.2 647811.695319 3533621.30686
-111 2.22 581144.085827 3141419.57242
-112 2.24 521845.251959 2795697.07302
-113 2.26 469045.525153 2490602.13576
-114 2.28 421984.280794 2221062.32522
-115 2.3 379995.475978 1982675.10836
-116 2.32 342495.208369 1771614.62868
-117 2.34 308970.999537 1584552.10475
-118 2.36 278972.551763 1418587.76828
-119 2.38 252103.765513 1271192.59046
-120 2.4 228015.837009 1140158.32224
-121 2.42 206401.282366 1023554.60663
-122 2.44 186988.75765 919692.114521
-123 2.46 169538.563484 827090.818108
-124 2.48 153838.739168 744452.651831
-125 2.5 139701.665073 670637.92543
-126 2.52 126961.103835 604644.949624
-127 2.54 115469.620781 545592.416037
-128 2.56 105096.332511 492704.141327
-129 2.58 95724.9397832 445295.843157
-130 2.6 87252.0069441 402763.664479
-131 2.62 79585.4554502 364574.203947
-132 2.64 72643.2434671 330255.845328
-133 2.66 66352.2073932 299391.208536
-134 2.68 60647.0444312 271610.570248
-135 2.7 55469.4181565 246586.123584
-136 2.72 50767.1714483 224026.964698
-137 2.74 46493.633237 203674.709811
-138 2.76 42607.0073083 185299.659567
-139 2.78 39069.8329526 168697.439095
-140 2.8 35848.5085794 153686.051901
-141 2.82 32912.8705664 140103.294183
-142 2.84 30235.8206098 127804.483324
-143 2.86 27792.9956998 116660.460548
-144 2.88 25562.4755962 106555.833042
-145 2.9 23524.5233195 97387.4254387
-146 2.92 21661.3547409 89062.9145204
-147 2.94 19956.9338374 81499.6244039
-148 2.96 18396.7906059 74623.4624292
-149 2.98 16967.8589974 68367.9785194
-150 3.0 15658.3325568 62673.5329856
-151 3.02 14457.5357325 57486.5596649
-152 3.04 13355.809067 52758.912937
-153 3.06 12344.4066925 48447.2886046
-154 3.08 11415.4047444 44512.7098736
-155 3.1 10561.6194689 40920.0707567
-156 3.12 9776.5339459 37637.7301715
-157 3.14 9054.23247117 34637.1508274
-158 3.16 8389.34175838 31892.5777179
-159 3.18 7776.97821258 29380.7516608
-160 3.2 7212.7006167 27080.6538766
-161 3.22 6692.4676457 24973.2780793
-162 3.24 6212.59969004 23041.4269669
-163 3.26 5769.74452856 21269.5303734
-164 3.28 5360.84644195 19643.4826615
-165 3.3 4983.1184041 18150.4972204
-166 3.32 4634.01702836 16778.97618
-167 3.34 4311.21998136 15518.393672
-168 3.36 4012.60560869 14359.191159
-169 3.38 3736.23454428 13292.6835236
-170 3.4 3480.33310029 12310.9747549
-171 3.42 3243.27825585 11406.8822043
-172 3.44 3023.58408279 10573.8684961
-173 3.46 2819.88946345 9805.98028003
-174 3.48 2630.94697101 9097.79310596
-175 3.5 2455.61279669 8444.36177626
-176 3.52 2292.83761972 7841.17560602
-177 3.54 2141.65832756 7284.11808108
-178 3.56 2001.19050257 6769.43046025
-179 3.58 1870.62160083 6293.67891689
-180 3.6 1749.20475558 5853.72485855
-181 3.62 1636.25314534 5446.69810179
-182 3.64 1531.13487237 5069.97261409
-183 3.66 1433.26830277 4721.1445646
-184 3.68 1342.11782445 4398.01245332
-185 3.7 1257.18998347 4098.55911171
-186 3.72 1178.02996319 3820.93539003
-187 3.74 1104.21837425 3563.44536511
-188 3.76 1035.36832639 3324.53291993
-189 3.78 971.122756088 3102.76956138
-190 3.8 911.151986554 2896.84335615
-191 3.82 855.151498616 2705.54887715
-192 3.84 802.83989347 2527.77806329
-193 3.86 753.957029799 2362.51190574
-194 3.88 708.262319576 2208.81288195
-195 3.9 665.533168297 2065.81806693
-196 3.92 625.563546756 1932.73285812
-197 3.94 588.162682667 1808.82525631
-198 3.96 553.153861545 1693.42065104
-199 3.98 520.373327227 1585.89706361
-200 4.0 489.669273313 1485.68080556
-201 4.02 460.900917596 1392.24251449
-202 4.04 433.937652306 1305.09353282
-203 4.06 408.6582636 1223.78259822
-204 4.08 384.950214367 1147.89281764
-205 4.1 362.708984933 1077.03889938
-206 4.12 341.837466738 1010.86461999
-207 4.14 322.245404503 949.040505266
-208 4.16 303.848882793 891.261706073
-209 4.18 286.569853265 837.246052066
-210 4.2 270.33569919 786.732267446
-211 4.22 255.078834164 739.47833469
-212 4.24 240.736332164 695.259993326
-213 4.26 227.249586386 653.869362042
-214 4.28 214.563994495 615.113673492
-215 4.3 202.628668126 578.814112106
-216 4.32 191.396164684 544.804746089
-217 4.34 180.822239621 512.931545605
-218 4.36 170.865617553 483.051479815
-219 4.38 161.487780703 455.031686127
-220 4.4 152.652773286 428.748705595
-221 4.42 144.327020575 404.087778912
-222 4.44 136.479161479 380.942197972
-223 4.46 129.07989358 359.212708377
-224 4.48 122.101829632 338.806958688
-225 4.5 115.519364658 319.638992577
-226 4.52 109.308552789 301.628780369
-227 4.54 103.446993117 284.701786758
-228 4.56 97.9137238447 268.788571763
-229 4.58 92.6891241175 253.824422244
-230 4.6 87.7548229339 239.749011508
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-944 18.88 -0.0920657346112 -0.0329590605941
-945 18.9 -0.0914075990779 -0.0328545664286
-946 18.92 -0.0907515490141 -0.0327505132621
-947 18.94 -0.0900975756229 -0.0326468987742
-948 18.96 -0.089445670154 -0.032543720659
-949 18.98 -0.0887958239027 -0.0324409766249
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-1100 22.0 -0.010071584804 -0.0208324038534
-1101 22.02 -0.00965550416359 -0.0207756945391
-1102 22.04 -0.0092405556517 -0.020719190842
-1103 22.06 -0.00882673516534 -0.0206628918315
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-1107 22.14 -0.00718265206222 -0.0204397242155
-1108 22.16 -0.00677441080431 -0.0203844348517
-1109 22.18 -0.00636727334011 -0.0203293446947
-1110 22.2 -0.00596123569445 -0.0202744528484
-1111 22.22 -0.00555629391005 -0.0202197584216
-1112 22.24 -0.00515244404737 -0.0201652605278
-1113 22.26 -0.00474968218459 -0.0201109582853
-1114 22.28 -0.00434800441746 -0.0200568508172
-1115 22.3 -0.00394740685922 -0.0200029372512
-1116 22.32 -0.00354788564052 -0.0199492167196
-1117 22.34 -0.0031494369093 -0.0198956883597
-1118 22.36 -0.00275205683071 -0.0198423513132
-1119 22.38 -0.00235574158704 -0.0197892047262
-1120 22.4 -0.00196048737759 -0.0197362477497
-1121 22.42 -0.00156629041861 -0.0196834795391
-1122 22.44 -0.00117314694319 -0.0196308992543
-1123 22.46 -0.000781053201174 -0.0195785060596
-1124 22.48 -0.000390005459079 -0.019526299124
-1125 22.5 0.0 -0.0194742776206
-1126 22.52 0.0 0.0
-1127 22.54 0.0 0.0
-1128 22.56 0.0 0.0
-1129 22.58 0.0 0.0
-1130 22.6 0.0 0.0
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
deleted file mode 100755
index 2fe282995a..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# Here we generate the starting coordinates of the simulation
-# using PACKMOL.
-
-
-
-# You must run each packmol commend one after the other.
-# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding
-# "inp" file.  This should not happen.  You can also usually interrupt
-# packmol after 30 minutes, and the solution at that point (an .xyz file)
-# should be good enough for use.
-packmol < step1_proteins.inp   # This step determines the protein's location
-                               # It takes ~20 minutes (on an intel i7)
-packmol < step2_innerlayer.inp # this step builds the inner monolayer
-                               # It takes ~90 minutes
-packmol < step3_outerlayer.inp # this step builds the outer monolayer
-                               # It takes ~4 hours
-
-
-# NOTE: PLEASE USE "packmol", NOT "ppackmol".  ("ppackmol" is the 
-#       parallel-version of packmol using OpemMP.  This example has NOT been 
-#       tested with "ppackmol".  Our impression was that the "ppackmol"
-#       version is more likely to get stuck in an infinite loop. -Andrew 2015-8)
-
-
-# Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates
-# in all the atoms of all the molecules.  Later we will run moltemplate.sh 
-# using the "-xyz ../system.xyz" command line argument.  That will instruct
-# moltemplate to look for a file named "system.xyz" in the parent directory.
-# So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it
-# to this directory so that later moltemplate.sh can find it.
-
-mv -f step3_outerlayer.xyz ../system.xyz
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
deleted file mode 100644
index abb48db7d6..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp
+++ /dev/null
@@ -1,49 +0,0 @@
-# Step 1: Create a sphere of proteins lying
-#         (In step 2 we will pack lipids around these proteins
-#
-# ----- Run using: -----
-# packmol < step1_proteins.inp
-#    (This takes about 30 minutes on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent proteins will be at least 50.0 Angstrons apart.
-tolerance 50.0
-# (Setting "discale" to 2.0 increases the typical separation 
-#  distance to approximately 2.0*50.0 = 100.0 Angstroms.)
-discale 2.0
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step1_proteins.xyz
-
-
-# File types are in xyz format
-
-filetype xyz
-
-
-
-# First, specify the protein inclusions
-# We will pack the lipids around these later
-
-structure protein.xyz
-  number 120
-  atoms 68 69 70
-    inside sphere 0. 0. 0. 273.75
-  end atoms
-  atoms 65 66 67 71 72 73
-    outside sphere 0. 0. 0. 325.0
-  end atoms
-end structure 
-
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
deleted file mode 100644
index 9f61960f2e..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp
+++ /dev/null
@@ -1,70 +0,0 @@
-# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE
-
-# Step 2: Pack the lipids in the inner monolayer around the proteins from step1.
-#
-# ----- Run using: -----
-# packmol < step2_innerlayer.inp
-#    (This takes about 90 minutes on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
-tolerance 5.5
-# (Setting "discale" to 1.4 increases the typical separation 
-#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
-discale 1.4
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step2_innerlayer.xyz
-
-# File types are in xyz format
-
-filetype xyz
-
-
-# The proteins whose position we determined earlier in step 1
-# will be frozen in place during this step.
-
-structure step1_proteins.xyz
-  number 1 
-  fixed 0. 0. 0. 0. 0. 0.
-end structure
-
-
-# 9500 DPPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards.
-
-
-structure DPPC.xyz
-  number 9500
-  atoms 1
-    inside sphere 0. 0. 0. 270.0
-  end atoms
-  atoms 5
-    outside sphere 0. 0. 0. 295.0
-  end atoms
-end structure 
-
-# 9500 DLPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards.
-
-structure DLPC.xyz
-  number 9500
-  atoms 1
-    inside sphere 0. 0. 0. 273.0 
-  end atoms
-  atoms 4
-    outside sphere 0. 0. 0. 295.0
-  end atoms
-end structure 
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
deleted file mode 100644
index bed1c04246..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp
+++ /dev/null
@@ -1,70 +0,0 @@
-# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE
-
-# Step 3: Pack the lipids in the outer monolayer around the proteins from step1.
-#
-# ----- Run using: -----
-# packmol < step3_outerlayer.inp
-#    (This takes about 4 hours on an Intel i7 processor)
-
-
-# ----- Settings:  -----
-
-# All the atoms from diferent molecules will be at least 5.5 Angstrons apart
-tolerance 5.5
-# (Setting "discale" to 1.4 increases the typical separation 
-#  distance to approximately 1.4*5.5 = 7.7 Angstroms.)
-discale 1.4
-# The other parameters below are optional:
-nloop 10000
-maxit 20
-seed 12345
-sidemax 3000.0
-# What fraction of the molecules are moved during "large moves"? (default 0.05)
-movefrac 0.05
-
-
-# The output file name
-
-output step3_outerlayer.xyz
-
-# File types are in xyz format
-
-filetype xyz
-
-
-# The proteins and lipids whose position we determined earlier in steps 1-2
-# will be frozen in place during this step.
-
-structure step2_innerlayer.xyz
-  number 1 
-  fixed 0. 0. 0. 0. 0. 0.
-end structure
-
-
-# 12500 DPPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards.
-
-
-structure DPPC.xyz
-  number 12500
-  atoms 5
-    inside sphere 0. 0. 0. 310.0
-  end atoms
-  atoms 1
-    outside sphere 0. 0. 0. 336.0
-  end atoms
-end structure 
-
-# 12500 DLPC lipids will be put in a shell with their hydrophilic heads
-# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards.
-
-structure DLPC.xyz
-  number 12500
-  atoms 4
-    inside sphere 0. 0. 0. 313.0 
-  end atoms
-  atoms 1
-    outside sphere 0. 0. 0. 332.0
-  end atoms
-end structure 
-
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min
deleted file mode 100644
index 25ed25ad77..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min
+++ /dev/null
@@ -1,50 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-
-
-
-# -- Init section --
-
-include system.in.init
-
-# -- Atom definition section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run section --
-
-dump            1 all custom 250 traj_min.lammpstrj id mol type x y z ix iy iz
-
-# minimize 
-
-#balance 1.3 rcb
-
-min_style quickmin
-min_modify dmax 0.1
-minimize 1.0e-5 1.0e-7 5000 20000
-
-#   If minimization crashes, then instead try Langevin dynamics 
-#   with a small timestep and a fast damping parameter.  For example:
-#
-# timestep 0.05
-# fix fxlan all langevin 300.0 300.0 100.0 48279
-# fix fxnve all nve
-#
-# run 10000
-
-write_data  system_after_min.data
diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
deleted file mode 100644
index 253c042670..0000000000
--- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt
+++ /dev/null
@@ -1,63 +0,0 @@
-# -------- REQUIREMENTS: ---------
-# 1) This example requires the "USER-MISC" package.  (Use "make yes-USER-MISC")
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# 2) It also may require additional features and bug fixes for LAMMPS.
-#   So, after typing "make yes-user-misc" in to the shell, ...
-#   be sure to download and copy the "additional_lammps_code" from 
-#   http://moltemplate.org     (upper-left corner menu)
-# 3) Unpack it
-# 4) copy the .cpp and .h files to the src folding of your lammps installation.
-# 5) Compile LAMMPS.
-#
-# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
-# then you made a mistake in the instructions above.
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Commenting out:
-#
-# read_data       system.data
-#
-# Instead read the data file created by "run.in.min".
-
-read_data    system_after_min.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# Just in case the previous minimization failed, try again.
-# (I don't know why this helps, but sometimes it does.  Magic.)
-
-minimize 1.0e-5 1.0e-7 5000 20000
-
-# Run main simulation
-
-timestep      10.0  # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
-dump          1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-
-thermo_style  custom step temp pe etotal vol epair ebond eangle
-thermo        100  # time interval for printing out "thermo" data
-
-
-
-
-fix fxlan all langevin 300.0 300.0 120 48279
-fix fxnve all nve
-
-# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
-#       So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
-# Note: The langevin damping parameter "120" corresponds to 
-#       the 0.12ps damping time used in Watson et. al JCP 2011.
-
-run           1000000
-
-write_data system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT
deleted file mode 100644
index d69f1d6ffa..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT
+++ /dev/null
@@ -1,83 +0,0 @@
-###########################################################
-# Interaction of a carbon nanotube with a pair of "mystery
-# molecules" (extracted from the cnat-cnt.data/in files).
-###########################################################
-# Author: Aysun Itai and Andrew Jewett
-
-This example uses "ltemplify.py" to create molecule templates out 
-of two different molecules in a pre-existing LAMMPS IN/DATA file.
-Then I show how to use "moltemplate.sh" to make copies of these 
-molecules and to move and rotate them (creating new LAMMPS IN/DATA files).
-
-   Disclaimer:
-The molecules in this example are not physically realistic.
-The purpose of this example is to demonstrate ltemplify usage.
-
-   REQUIRED INPUT FILES 
-
-cnad-cnt.data cnad-cnt.in system.lt
-
- cnad-cnt.data
- This is a LAMMPS data file containing the coordinates and the topology 
- for a system combining the two molecules together.  ltemplify will extract
- molecules from this file, one at a time.
-
- cnad-cnt.in
- This file contains force-field parameters and old run settings for the system.
- (We ignore the run settings in this file.)  The force-field parameters in 
- the "cnad-cnt.in" file are only necessary because we are going to build 
- a completely new set of simulation input files. (We are not only going to 
- rotate them and duplicate the molecules.)  ltemplify.py will extract the 
- force field parameters from this file.  This approach allows us to combine 
- these molecules with other types of molecules later on.)
-
- system.lt
- The "system.lt" contains the instructions what we will do with these molecules
- after ltemplify.py has converted them into .LT format.  In this example
- it contains instructions for rotating and copying the two molecules,
- (It also defines the periodic boundary conditions.)
-
-   OUTPUT FILES
-
-cnad.lt
-cnt.lt
-
-These files are referenced in system.lt.
-Running moltemplate.sh on system.lt  (using "moltemplate.sh system.lt")
-creates new LAMMPS data and input files:
-system.data, system.in, system.in.init, system.in.settings
-(These files are referenced in run.in.nvt.)
-
-You can run a simulation from the files created by moltemplate using 
-
-lmp_linux -i run.in.nvt
-
-NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
-      ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED.
-      (This was done to protect the original source of the files.)
-      The goal of this example is only to demonstrate how to use 
-      "ltemplify.py" to convert lammps input and data files into 
-      LT format and back again.)
-
-    -----------
-
-Instructions:
-Run the commands (follow the instructions) in these files:
-
-step 1)
-README_step1_run_ltemplify.sh
-
-and then
-
-step 2)
-README_step2_run_moltemplate.sh
-
-step 3)  OPTIONAL
-
-To run a short LAMMPS simulation, you can use the "in.nvt" file, for example:
-
-$LAMMPS_BINARY -i run.in.nvt
-
-where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps
-(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...).
-    -----------
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
deleted file mode 100755
index 4bb42d7ea6..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh
+++ /dev/null
@@ -1,13 +0,0 @@
-#!/bin/sh
-
-# Aysun Itai's LAMMPS files contain two molecules:
-
-# The CNAD molecule has molecule-id 1
-
-ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt
-
-# The CNT (carbon nanotube) corresponds to molecule-id 2
-ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt
-
-# This will extract both molecules and save them as separate .LT files.
-# (We can include these files later when preparing new simulations.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
deleted file mode 100755
index 6903a855f9..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh
+++ /dev/null
@@ -1,22 +0,0 @@
-# --- Running Moltemplate ---
-#  -- Prerequisites: --
-# The "system.lt" moltemplate file links to other ".lt" files
-# files you hopefully have created earlier when you ran "ltemplify.py:
-#    cnad.lt and cnt.lt
-# If not, carry out the instructions in "README_run_ltemplify.sh".
-
-moltemplate.sh system.lt
-
-# (Note: If you have VMD installed, try this instead:)
-#        moltemplate.sh system.lt -vmd
-
-
-# Moltemplate will generate various files with names ending in *.in* and *.data.
-# These files are the input files directly read by LAMMPS.
-
-# Optional:
-# The "./output_ttree/" directory is full of temporary files generated by 
-# moltemplate.  They can be useful for debugging, but are usually thrown away.
-
-rm -rf output_ttree/
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
deleted file mode 100755
index ab9a7dc6e8..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh
+++ /dev/null
@@ -1,16 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The "run.in.nvt" LAMMPS input script links to the input 
-# scripts and data files you hopefully have created earlier 
-# with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_run_moltemplate.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps this way:
-
-lmp_mpi -i run.in.nvt
-
-# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY
-#       REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY.
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
deleted file mode 100644
index 3b9be3e9c3..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt
+++ /dev/null
@@ -1,50 +0,0 @@
-
- ------- To view the trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-
-Later, to Load a trajectory in VMD:
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it
-
------  Wrap the coordinates to the unit cell
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Enter:
-
-    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
-                LOOKUP "pbctools" FOR DETAILS.
-
-    pbc wrap -compound res -all
-    pbc box
-
-3) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
deleted file mode 100644
index 1f18ff4aef..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data
+++ /dev/null
@@ -1,1157 +0,0 @@
-Created by Aysun Itai and modified by Andrew Jewett
-NOTE: This file has been extensively modified.
-Only the bond connectivity and atomic positions are accurate.  
-
-          101  atoms
-          134  bonds
-          252  angles
-          457  dihedrals
-           0  impropers
-
-           16  atom types
-           24  bond types
-           50 angle types
-           78 dihedral types
-           0  improper types
-
-      0       50 xlo xhi
-      0       50 ylo yhi
-      0       50 zlo zhi
-
-Masses
-
-       1      10.0
-       2      10.0  # atom type names often appear
-       3      10.0  # in the comments follwing
-       4      10.0  # each line in the Masses section
-       5      10.0
-       6      10.0
-       7      10.0
-       8      10.0
-       9      10.0
-       10     10.0
-       11     10.0
-       12     10.0
-       13     10.0
-       14     10.0
-       15     10.0
-       16     10.0
-
-Atoms
-
-1  2 1 0.000000 12.345  10.000   4.328
-2  2 1 0.000000 12.031  11.173   5.037
-3  2 1 0.000000 12.031  11.173   6.455
-4  2 1 0.000000 11.173  12.031   7.164
-5  2 1 0.000000 11.173  12.031   4.328
-6  2 1 0.000000 10.000  12.345   5.037
-7  2 1 0.000000 10.000  12.345   6.455
-8  2 1 0.000000  8.827  12.031   7.164
-9  2 1 0.000000  8.827  12.031   4.328
-10 2 1 0.000000  7.969  11.173   5.037
-11 2 1 0.000000  7.969  11.173   6.455
-12 2 1 0.000000  7.655  10.000   7.164
-13 2 1 0.000000  7.655  10.000   4.328
-14 2 1 0.000000  7.969   8.827   5.037
-15 2 1 0.000000  7.969   8.827   6.455
-16 2 1 0.000000  8.827   7.969   7.164
-17 2 1 0.000000  8.827   7.969   4.328
-18 2 1 0.000000 10.000   7.655   5.037
-19 2 1 0.000000 10.000   7.655   6.455
-20 2 1 0.000000 11.173   7.969   7.164
-21 2 1 0.000000 11.173   7.969   4.328
-22 2 1 0.000000 12.031   8.827   5.037
-23 2 1 0.000000 12.031   8.827   6.455
-24 2 1 0.000000 12.345  10.000   7.164
-25 2 1 0.000000 12.345  10.000   8.582
-26 2 1 0.000000 12.031  11.173   9.291
-27 2 1 0.000000 12.031  11.173  10.709
-28 2 1 0.000000 11.173  12.031  11.418
-29 2 1 0.000000 11.173  12.031   8.582
-30 2 1 0.000000 10.000  12.345   9.291
-31 2 1 0.000000 10.000  12.345  10.709
-32 2 1 0.000000  8.827  12.031  11.418
-33 2 1 0.000000  8.827  12.031   8.582
-34 2 1 0.000000  7.969  11.173   9.291
-35 2 1 0.000000  7.969  11.173  10.709
-36 2 1 0.000000  7.655  10.000  11.418
-37 2 1 0.000000  7.655  10.000   8.582
-38 2 1 0.000000  7.969   8.827   9.291
-39 2 1 0.000000  7.969   8.827  10.709
-40 2 1 0.000000  8.827   7.969  11.418
-41 2 1 0.000000  8.827   7.969   8.582
-42 2 1 0.000000 10.000   7.655   9.291
-43 2 1 0.000000 10.000   7.655  10.709
-44 2 1 0.000000 11.173   7.969  11.418
-45 2 1 0.000000 11.173   7.969   8.582
-46 2 1 0.000000 12.031   8.827   9.291
-47 2 1 0.000000 12.031   8.827  10.709
-48 2 1 0.000000 12.345  10.000  11.418
-49 2 1 0.000000 12.345  10.000  12.836
-50 2 1 0.000000 12.031  11.173  13.545
-51 2 1 0.000000 12.031  11.173  14.963
-52 2 1 0.000000 11.173  12.031  15.672
-53 2 1 0.000000 11.173  12.031  12.836
-54 2 1 0.000000 10.000  12.345  13.545
-55 2 1 0.000000 10.000  12.345  14.963
-56 2 1 0.000000  8.827  12.031  15.672
-57 2 1 0.000000  8.827  12.031  12.836
-58 2 1 0.000000  7.969  11.173  13.545
-59 2 1 0.000000  7.969  11.173  14.963
-60 2 1 0.000000  7.655  10.000  15.672
-61 2 1 0.000000  7.655  10.000  12.836
-62 2 1 0.000000  7.969   8.827  13.545
-63 2 1 0.000000  7.969   8.827  14.963
-64 2 1 0.000000  8.827   7.969  15.672
-65 2 1 0.000000  8.827   7.969  12.836
-66 2 1 0.000000 10.000   7.655  13.545
-67 2 1 0.000000 10.000   7.655  14.963
-68 2 1 0.000000 11.173   7.969  15.672
-69 2 1 0.000000 11.173   7.969  12.836
-70 2 1 0.000000 12.031   8.827  13.545
-71 2 1 0.000000 12.031   8.827  14.963
-72 2 1 0.000000 12.345  10.000  15.672
-73  1   9  -0.18 -3.365   0.678  1.133  
-74  1   4   0.09 -2.854   1.624  1.417  
-75  1   4   0.09 -4.302    0.58  1.719  
-76  1   9  -0.09 -1.647  -0.716  0.047  
-77  1   4   0.09 -1.451  -1.802  -0.11  
-78  1   10  -0.18 -2.425  -0.518  1.369 
-79  1   5   0.09 -1.756  -0.365   2.24  
-80  1   5   0.09 -3.037  -1.427  1.561  
-81  1  11  -0.09 -3.628    0.67 -0.366  
-82  1   4   0.09 -3.892   1.592 -0.905  
-83  1   10  -0.18 -4.015  -0.644 -0.985 
-84  1   5   0.09 -4.264  -1.466 -0.292  
-85  1   5   0.09  -4.56  -0.575 -1.945  
-86  1  12  -0.09 -2.584  -0.196 -1.019  
-87  1   4   0.09 -2.203   0.152 -1.987  
-88  1   8   0.28  1.737   0.629 -0.049  
-89  1  16  -0.71  1.009   1.811 -0.085  
-90  1   7   0.34 -0.238   1.412 -0.066  
-91  1   3   0.12 -1.102   2.079 -0.079  
-92  1  14  -0.05 -0.385   0.043 -0.026  
-93  1  15  -0.74  3.524  -0.923  0.002  
-94  1   7    0.5   2.59  -1.876  0.037  
-95  1   3   0.13   2.97  -2.901  0.072  
-96  1  15  -0.75  1.258   -1.76  0.035  
-97  1   8   0.43  0.895  -0.468  -0.01  
-98  1   6   0.46  3.123    0.37 -0.042  
-99  1  13  -0.77  4.058   1.336 -0.077  
-100 1   2   0.38  5.012   1.052 -0.068  
-101 1   2   0.38  3.805   2.299 -0.107
-    
-
-Bond Coeffs
-
-   1      2.0      1.4
-   2      2.0      1.4     # comments can appear
-   3      2.0      1.4     # at the end of lines
-   4      2.0      1.4     # in each data file section
-   5      2.0      1.1
-   6      2.0      1.4
-   7      2.0      1.4
-   8      2.0      1.4
-   9      2.0      1.4
-   10     2.0      1.4
-   11     2.0      1.4
-   12     2.0      1.4
-   13     2.0      1.4
-   14     2.0      1.4
-   15     2.0      1.4
-   16     2.0      1.1
-   17     2.0      1.4
-   18     2.0      1.4
-   19     2.0      1.1
-   20     2.0      1.4
-   21     2.0      1.4
-   22     2.0      1.1
-   23     2.0      1.1
-   24     2.0      1.1
-
-Bonds
-
-1 1 1 2    # descriptive comments can 
-2 1 1 22   # appear at the end of lines
-3 1 2 3    # in each data file section
-4 1 2 5    # (removed from this file)
-5 1 3 24
-6 1 3 4
-7 1 4 7
-8 1 4 29
-9 1 5 6
-10 1 6 7
-11 1 6 9
-12 1 7 8
-13 1 8 33
-14 1 8 11
-15 1 9 10
-16 1 10 13
-17 1 10 11
-18 1 11 12
-19 1 12 15
-20 1 12 37
-21 1 13 14
-22 1 14 17
-23 1 14 15
-24 1 15 16
-25 1 16 19
-26 1 16 41
-27 1 17 18
-28 1 18 21
-29 1 18 19
-30 1 19 20
-31 1 20 23
-32 1 20 45
-33 1 21 22
-34 1 22 23
-35 1 23 24
-36 1 24 25
-37 1 25 26
-38 1 25 46
-39 1 26 27
-40 1 26 29
-41 1 27 48
-42 1 27 28
-43 1 28 31
-44 1 28 53
-45 1 29 30
-46 1 30 31
-47 1 30 33
-48 1 31 32
-49 1 32 57
-50 1 32 35
-51 1 33 34
-52 1 34 37
-53 1 34 35
-54 1 35 36
-55 1 36 39
-56 1 36 61
-57 1 37 38
-58 1 38 41
-59 1 38 39
-60 1 39 40
-61 1 40 43
-62 1 40 65
-63 1 41 42
-64 1 42 45
-65 1 42 43
-66 1 43 44
-67 1 44 47
-68 1 44 69
-69 1 45 46
-70 1 46 47
-71 1 47 48
-72 1 48 49
-73 1 49 50
-74 1 49 70
-75 1 50 51
-76 1 50 53
-77 1 51 72
-78 1 51 52
-79 1 52 55
-80 1 53 54
-81 1 54 55
-82 1 54 57
-83 1 55 56
-84 1 56 59
-85 1 57 58
-86 1 58 61
-87 1 58 59
-88 1 59 60
-89 1 60 63
-90 1 61 62
-91 1 62 65
-92 1 62 63
-93 1 63 64
-94 1 64 67
-95 1 65 66
-96 1 66 69
-97 1 66 67
-98 1 67 68
-99 1 68 71
-100 1 69 70
-101 1 70 71
-102 1 71 72
-103 13 73  81
-104 19 73  74
-105 19 73  75
-106 18 76  78
-107 19 76  77
-108 20 76  92
-109 18 78  73
-110 23 78  79
-111 23 78  80
-112 14 81  86
-113 15 81  83
-114 16 81  82
-115 21 83  86
-116 23 83  84
-117 23 83  85
-118 17 86  76
-119 22 86  87
-120 12 88  89
-121  8 89  90
-122  5 90  91
-123 10 92  97
-124  6 92  90
-125  4 93  98
-126  7 94  93
-127  5 94  95
-128  7 94  96
-129 11 97  96
-130  9 97  88
-131  3 98  99
-132  2 98  88
-133 24 99 100
-134 24 99 101
-
-     
-Angle Coeffs
-
-     1         0      120.0    0   2.0 
-     2         0      120.0    0   2.0      # comments can appear
-     3         0      120.0    0   2.0      # at the end of lines
-     4         0      120.0    0   2.0      # in each data file section   
-     5         0      120.0    0   2.0    
-     6         0      120.0    0   2.0    
-     7         0      120.0    0   2.0    
-     8         0      120.0    0   2.0    
-     9         0      120.0    0   2.0    
-     10        0      120.0    0   2.0    
-     11        0      120.0    0   2.0    
-     12        0      120.0    0   2.0    
-     13        0      120.0    0   2.0    
-     14        0      120.0    0   2.0    
-     15        0      120.0    0   2.0    
-     16        0      120.0    0   2.0    
-     17        0      120.0    0   2.0    
-     18        0      120.0    0   2.0   
-     19        0       60.0    0   2.0   
-     20        0      120.0    0   2.0    
-     21        0       60.0    0   2.0   
-     22        0      120.0    0   2.0   
-     23        0      120.0    0   2.0   
-     24        0      120.0    0   2.0    
-     25        0      120.0    0   2.0    
-     26        0      120.0    0   2.0    
-     27        0      120.0    0   2.0    
-     28        0      120.0    0   2.0   
-     29        0      120.0    0   2.0   
-     30        0       60.0    0   2.0    
-     31        0      120.0    0   2.0    
-     32        0       90.0    0   2.0    
-     33        0      120.0    0   2.0    
-     34        0      120.0    0   2.0    
-     35        0      120.0    0   2.0   
-     36        0      120.0    0   2.0   
-     37        0      120.0    0   2.0   
-     38        0      120.0    0   2.0   
-     39        0      120.0    0   2.0   
-     40        0      120.0    0   2.0    
-     41        0      120.0    0   2.0   
-     42        0      120.0    0   2.0   
-     43        0      120.0    0   2.0   
-     44        0      120.0    0   2.0   
-     45        0      120.0    0   2.0   
-     46        0      120.0    0   2.0   
-     47        0      120.0    0   2.0   
-     48        0      120.0    0   2.0   
-     49        0      120.0    0   2.0   
-     50        0      120.0    0   2.0   
-
-Angles
-
-1  1 2 1 22
-2  1 1 2 3      # comments can appear
-3  1 1 2 5      # at the end of lines
-4  1 3 2 5      # in each data file section   
-5  1 2 3 24
-6  1 2 3 4
-7  1 4 3 24
-8  1 3 4 7
-9  1 3 4 29
-10 1 7 4 29
-11 1 2 5 6
-12 1 5 6 7
-13 1 5 6 9
-14 1 7 6 9
-15 1 4 7 6
-16 1 4 7 8
-17 1 6 7 8
-18 1 7 8 33
-19 1 7 8 11
-20 1 11 8 33
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-22 1 9 10 13
-23 1 9 10 11
-24 1 11 10 13
-25 1 8 11 10
-26 1 8 11 12
-27 1 10 11 12
-28 1 11 12 15
-29 1 11 12 37
-30 1 15 12 37
-31 1 10 13 14
-32 1 13 14 17
-33 1 13 14 15
-34 1 15 14 17
-35 1 12 15 14
-36 1 12 15 16
-37 1 14 15 16
-38 1 15 16 19
-39 1 15 16 41
-40 1 19 16 41
-41 1 14 17 18
-42 1 17 18 21
-43 1 17 18 19
-44 1 19 18 21
-45 1 16 19 18
-46 1 16 19 20
-47 1 18 19 20
-48 1 19 20 23
-49 1 19 20 45
-50 1 23 20 45
-51 1 18 21 22
-52 1 1 22 21
-53 1 1 22 23
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-56 1 20 23 24
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-60 1 23 24 25
-61 1 24 25 26
-62 1 24 25 46
-63 1 26 25 46
-64 1 25 26 27
-65 1 25 26 29
-66 1 27 26 29
-67 1 26 27 48
-68 1 26 27 28
-69 1 28 27 48
-70 1 27 28 31
-71 1 27 28 53
-72 1 31 28 53
-73 1 4 29 26
-74 1 4 29 30
-75 1 26 29 30
-76 1 29 30 31
-77 1 29 30 33
-78 1 31 30 33
-79 1 28 31 30
-80 1 28 31 32
-81 1 30 31 32
-82 1 31 32 57
-83 1 31 32 35
-84 1 35 32 57
-85 1 8 33 30
-86 1 8 33 34
-87 1 30 33 34
-88 1 33 34 37
-89 1 33 34 35
-90 1 35 34 37
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-92 1 32 35 36
-93 1 34 35 36
-94 1 35 36 39
-95  1 35 36 61
-96  1 39 36 61
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-98  1 12 37 38
-99  1 34 37 38
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-101 1 37 38 39
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-106 1 39 40 43
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-109 1 16 41 38
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-116 1 40 43 44
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-123 1 42 45 46
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-131 1 27 48 49
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-138 1 51 50 53
-139 1 50 51 72
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-141 1 52 51 72
-142 1 51 52 55
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-154 1 32 57 58
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-169 1 60 63 62
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-171 1 62 63 64
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-174 1 40 65 66
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-191 1 70 71 72
-192 1 51 72 71
-193 25 73 81 82
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-197 29 73 78 79
-198 44 74 73 75
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-200 15 76 92 97
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-203 18 76 86 81
-204 29 76 78 80
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-248  2 98 88 97
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-251 10 99 98 88
-252 40 100 99 101    
-
-Dihedral Coeffs
-
-    1          0.0          2        180        1 
-    2          0.0          2        180        1    # comments can appear
-    3          0.0          2        180        1    # at the end of lines
-    4          0.0          2        180        1    # in each data file section
-    5          0.0          2        180        1  
-    6          0.0          2        180        1 
-    7          0.0          2        180        1 
-    8          0.0          2        180        1 
-    9          0.0          1        180        1  
-    10         0.0          1        180        1 
-    11         0.0          3        180        1 
-    12         0.0          2        180        1 
-    13         0.0          2        180        1 
-    14         0.0          2        180        1 
-    15         0.0          2        180        1 
-    16         0.0          2        180        1 
-    17         0.0          2        180        1 
-    18         0.0          2        180        1 
-    19         0.0          2        180        1 
-    20         0.0          2        180        1 
-    21         0.0          2        180        1 
-    22         0.0          2        180        1 
-    23         0.0          1        180        1 
-    24         0.0          1        180        1 
-    25         0.0          3        180        1 
-    26         0.0          2        180        1 
-    27         0.0          2        180        1 
-    28         0.0          2        180        1 
-    29         0.0          2        180        1 
-    30         0.0          6        180        1 
-    31         0.0          3        180        1 
-    32         0.0          3        180        1 
-    33         0.0          3        180        1 
-    34         0.0          3        180        1 
-    35         0.0          3        180        1 
-    36         0.0          3        180        1 
-    37         0.0          3        180        1 
-    38         0.0          3        180        1 
-    39         0.0          3        180        1 
-    40         0.0          3        180        1 
-    41         0.0          3        180        1 
-    42         0.0          3        180        1 
-    43         0.0          3        180        1 
-    44         0.0          3        180        1 
-    45         0.0          3        180        1 
-    46         0.0          3        180        1 
-    47         0.0          3        180        1 
-    48         0.0          3        180        1 
-    49         0.0          2        180        1 
-    50         0.0          2        180        1 
-    51         0.0          2        180        1 
-    52         0.0          3        180        1 
-    53         0.0          3        180        1 
-    54         0.0          3        180        1 
-    55         0.0          3        180        1 
-    56         0.0          3        180        1 
-    57         0.0          3        180        1 
-    58         0.0          3        180        1 
-    59         0.0          3        180        1 
-    60         0.0          3        180        1 
-    61         0.0          3        180        1 
-    62         0.0          3        180        1 
-    63         0.0          3        180        1 
-    64         0.0          3        180        1 
-    65         0.0          3        180        1 
-    66         0.0          2        180        1 
-    67         0.0          3        180        1 
-    68         0.0          3        180        1 
-    69         0.0          3        180        1 
-    70         0.0          3        180        1 
-    71         0.0          3        180        1 
-    72         0.0          3        180        1 
-    73         0.0          3        180        1 
-    74         0.0          3        180        1 
-    75         0.0          2        180        1 
-    76         0.0          2        180        1 
-    77         0.0          2        180        1 
-    78         0.0          2        180        1 
-
-Dihedrals
-
-1 1 22 1 2 3
-2 1 22 1 2 5
-3 1 2 1 22 21
-4 1 2 1 22 23
-5 1 1 2 3 24
-6 1 1 2 3 4
-7 1 5 2 3 24
-8 1 5 2 3 4
-9 1 1 2 5 6
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-11 1 2 3 24 23
-12 1 2 3 24 25
-13 1 4 3 24 23
-14 1 4 3 24 25
-15 1 2 3 4 7
-16 1 2 3 4 29
-17 1 24 3 4 7
-18 1 24 3 4 29
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-20 1 3 4 7 8
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-22 1 29 4 7 8
-23 1 3 4 29 26
-24 1 3 4 29 30
-25 1 7 4 29 26
-26 1 7 4 29 30
-27 1 2 5 6 7
-28 1 2 5 6 9
-29 1 5 6 7 4
-30 1 5 6 7 8
-31 1 9 6 7 4
-32 1 9 6 7 8
-33 1 5 6 9 10
-34 1 7 6 9 10
-35 1 4 7 8 33
-36 1 4 7 8 11
-37 1 6 7 8 33
-38 1 6 7 8 11
-39 1 7 8 33 30
-40 1 7 8 33 34
-41 1 11 8 33 30
-42 1 11 8 33 34
-43 1 7 8 11 10
-44 1 7 8 11 12
-45 1 33 8 11 10
-46 1 33 8 11 12
-47 1 6 9 10 13
-48 1 6 9 10 11
-49 1 9 10 13 14
-50 1 11 10 13 14
-51 1 9 10 11 8
-52 1 9 10 11 12
-53 1 13 10 11 8
-54 1 13 10 11 12
-55 1 8 11 12 15
-56 1 8 11 12 37
-57 1 10 11 12 15
-58 1 10 11 12 37
-59 1 11 12 15 14
-60 1 11 12 15 16
-61 1 37 12 15 14
-62 1 37 12 15 16
-63 1 11 12 37 34
-64 1 11 12 37 38
-65 1 15 12 37 34
-66 1 15 12 37 38
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-68 1 10 13 14 15
-69 1 13 14 17 18
-70 1 15 14 17 18
-71 1 13 14 15 12
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-73 1 17 14 15 12
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-75 1 12 15 16 19
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-80 1 15 16 19 20
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-89 1 17 18 21 22
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-93 1 21 18 19 16
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-361 38 73 81 86  76
-362 39 73 81 86  83
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-366 42 73 81 83  85
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diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
deleted file mode 100644
index 1f403e2bd0..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in
+++ /dev/null
@@ -1,49 +0,0 @@
-#Created by Aysun Itai and modified by Andrew Jewett
-# NOTE: This file has been extensively modified.
-# Only the bond connectivity and atomic positions are accurate.  
-
-units   real
-
-neigh_modify    delay 2 every 1
-
-atom_style      full
-bond_style      harmonic
-angle_style     charmm
-dihedral_style  charmm
-pair_style lj/charmm/coul/charmm 8.0 10.0
-pair_modify     mix arithmetic
-
-read_data       cnad-cnt.data
-
-pair_coeff    1   1     0.02   4.0
-pair_coeff    2   2     0.02   1.0   # atoms will not interact sterically
-pair_coeff    3   3     0.02   2.0   # in this version of the file.
-pair_coeff    4   4     0.02   2.0   # (All pair forces and atom names removed)
-pair_coeff    5   5     0.02   2.0
-pair_coeff    6   6     0.02   3.0
-pair_coeff    7   7     0.02   3.0
-pair_coeff    8   8     0.02   3.0
-pair_coeff    9   9     0.02   4.0
-pair_coeff    10  10    0.02   4.0
-pair_coeff    11  11    0.02   4.0
-pair_coeff    12  12    0.02   4.0
-pair_coeff    13  13    0.02   3.0
-pair_coeff    14  14    0.02   3.0
-pair_coeff    15  15    0.02   3.0
-pair_coeff    16  16    0.02   3.0
-  
-group cnt type 1
-group cnad type 2:16
-
-displace_atoms cnad move 0 -7 0 units box
-special_bonds   charmm
-
-velocity        all create 0.0 54321 dist uniform
-
-thermo          1
-thermo_style    multi
-timestep        0.005
-
-dump            1 all atom 10 cnad-cnt.dump
-
-run             20000
diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/images/cnad-cnt_after_rotate_copy.jpg
deleted file mode 100644
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zJ?fEKF_`WN3#*9$hfgC%cTWi}x#6fPOh}nkx2*mi6BB1k%MGEkPij>x1D*jbTJcj2
z({4yRll4`T(_4xo>WSp@@!W;KX0Y~u2?BI!OQl-+O}w6ZXjwaBm8?%vPiN~d3+AhD
zA6ujQ&%XHdYu!$W9pr80{>Amx(abq^+L7lCQB~Aj?Xnr8ogE*|=31H@DnajrG7Cm$K)QL?2`#Wa(g-LnwE4mJbokgST
z8C3)q(XHClaCGW<%?&E7z^Ba)ao$#>(q|2S6|rFotlOX~Cp-ltoVp#MoUoZoTZW*u3w
z7ZrG^H60H5_^8PS7kJvrXiLyKWeNZD-}oB@T?x4xR1OOYu~No4MSIgaM>gP-esNAmD{{u^
zBXlBvDGAVT&GtsSDH!C+z)g5=f%k6{dllg;4P>m`r`CdE9<@hn~ZXHGp$YLJ#|fL
z-}()nc^91*^f6lUfzJ;r^cK$C_L~|6|DwI`^L-WaY%!=duI62`w3j7k;$bPGyNB;~
zq_g3|N}~M(UHoTiLYFLd+GPg8Hl-Irx{Fd!xA%3CZL=~7S$Q+%6<2&CBp|w;
zPd-v-NTPVu#PnU>ODAz^nTha~2QJItH9D%^UNV83gDc3cT6M?!jgDj1A7{%yywkQa
zHHB5_=cXq_0Azx7qCxD*s}9N?9q20ixX(;Xh>q8rUFIp3sgay{5?@p)(KR%@R3reR
z1wch_Z0@6>;Hse4c=Fp
zDS>jWNG;x0L#k|iamueD{S9zim_o^UuF$JrpyFS+N&2OZZh^+PHwuHl)yoSlo?4IE
zT6n^}o0YvUs}8n~jGAUw=0pTU`eUQ8fec^(fE)t==!$IGSrc27c)I%lq!`_h(Z3L!vLt<^)Vbu=+V~Pjn@j}|nc{9GzHvQ233CX!UDgC8b5I&*8Z9%s%`ivYMbS`w|
z-+@mTwiKFZ>s$_QMM3q>f$?vDZbyvvxp%cxzR#{nkGRGDZDpk2*xtT$4}4;mZMhjqPgtbJYG?qQNl$)@O{
zIw+ao!OPQsRbpK*?Rlz_7WH(y)>EI=tlG3i?GjikiT6*b`>-5U78$1-7vSsFt943(
zh|6i>{TAzdFY_TuNGv8!ajjRCTUbe^81O5>Utzyj8p$Gt!_&N>OOx~N#D0=2O6v~!
zepNK_4)=E~@qdap55R;0;X-3rB#u`|F-XyG(qHDO?uEu;kYA)_miI4uLFryq%2#tI
z*1}_DyZ|yQs=fpYHGl^iYLKQcymo!*YdpAdd Solvation Box.
-In this example, I made a box whose x,y,z dimensions were 16,24,24.)
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
deleted file mode 100755
index 2944f68403..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh
+++ /dev/null
@@ -1,31 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
deleted file mode 100755
index 5d2be21331..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh
+++ /dev/null
@@ -1,32 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-cd moltemplate_files/    # (The .lt input files are in this directory)
- 
-  moltemplate.sh -pdb solvate.pdb system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-#    
-#This will prepare LAMMPS input files for a box of water
-#(In this example, we are using the "SPC/E" water model.)
-#The number of water molecules in the "wat = new SPCE [260]" command
-#must equal the number of water molecules in the PDB file.
-#
-#Coordinates and boundary-box information is read from the .pdb file.
-#
-#You can also specify this information directly in the ttree file.
-#See the comments section in "system.lt" for details.
-#
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
deleted file mode 100644
index 8063d535f8..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt
+++ /dev/null
@@ -1,64 +0,0 @@
- ------- Instructions to view a trajectory in VMD --------
-
- ------- Disclaimer -------
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-   (Note, at this point the image shown in the VMD graphics window may
-   not appear correct or incomplete.  The coordinates of the atoms may
-   overlap if you asked moltemplate.sh to load your coordinates from 
-   a PDB or XYZ file.
-   However, later after you have run a simulation, the trajectories 
-   should appear reasonably correct when you load them in VMD using
-   the PSF file you just generated.)
-
-
-Later, to Load a trajectory in VMD:
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it
-
------  Wrap the coordinates to the unit cell
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Enter:
-
-    DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
-                LOOKUP "pbctools" FOR DETAILS.
-
-    pbc wrap -compound res -all
-    pbc box
-
-    # If you have a solute of type 1, then use this:
-    #pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-"1" corresponds to the "O" atom type 
-"2" corresponds to the "H" atom type 
-
-3) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types:
-
-sed -e 's/   1    1      /   O    O      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf > system.psf
-
-(If you do this, I guess that you might have to use 
- "type=O" and "type=H" in step 2 above.)
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0
deleted file mode 100644
index e69de29bb2..0000000000
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
deleted file mode 100755
index 4ebc7b17a3..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh
+++ /dev/null
@@ -1,11 +0,0 @@
-
-# Run moltemplate this way:
-
-moltemplate.sh -pdb solvate.pdb system.lt
-
-
-# The PDB file was generated by the "solvate" utility which comes with VMD.
-# (To generate this file yourself, run VMD, click on the "Extensions" menu, 
-# and select Modeling-->Add Solvation Box.
-# In this example, I made a box whose x,y,z dimensions were 16,24,24.)
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
deleted file mode 100644
index 0ed5103cbb..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb
+++ /dev/null
@@ -1,782 +0,0 @@
-CRYST1   16.000   24.000   24.000  90.00  90.00  90.00 P 1           1
-ATOM      1  OH2 TIP3W   5       3.668  10.082  15.904  1.00  0.00      WT1  O
-ATOM      2  H1  TIP3W   5       3.224  10.451  15.101  1.00  0.00      WT1  H
-ATOM      3  H2  TIP3W   5       3.092  10.379  16.627  1.00  0.00      WT1  H
-ATOM      4  OH2 TIP3W   7       6.033   4.876  20.891  1.00  0.00      WT1  O
-ATOM      5  H1  TIP3W   7       6.078   5.224  21.798  1.00  0.00      WT1  H
-ATOM      6  H2  TIP3W   7       6.592   4.088  20.961  1.00  0.00      WT1  H
-ATOM      7  OH2 TIP3W  21       5.186  16.696  12.072  1.00  0.00      WT1  O
-ATOM      8  H1  TIP3W  21       6.083  16.979  11.816  1.00  0.00      WT1  H
-ATOM      9  H2  TIP3W  21       5.337  15.832  12.490  1.00  0.00      WT1  H
-ATOM     10  OH2 TIP3W  29       8.324  13.811  21.332  1.00  0.00      WT1  O
-ATOM     11  H1  TIP3W  29       8.633  13.348  22.112  1.00  0.00      WT1  H
-ATOM     12  H2  TIP3W  29       8.506  13.116  20.645  1.00  0.00      WT1  H
-ATOM     13  OH2 TIP3W  44       3.786  16.318   1.310  1.00  0.00      WT1  O
-ATOM     14  H1  TIP3W  44       3.781  15.388   1.196  1.00  0.00      WT1  H
-ATOM     15  H2  TIP3W  44       4.528  16.580   0.781  1.00  0.00      WT1  H
-ATOM     16  OH2 TIP3W  46       6.205   6.991  18.442  1.00  0.00      WT1  O
-ATOM     17  H1  TIP3W  46       6.782   7.347  19.152  1.00  0.00      WT1  H
-ATOM     18  H2  TIP3W  46       5.309   7.062  18.800  1.00  0.00      WT1  H
-ATOM     19  OH2 TIP3W  48       2.750   8.844   9.629  1.00  0.00      WT1  O
-ATOM     20  H1  TIP3W  48       2.110   8.290   9.998  1.00  0.00      WT1  H
-ATOM     21  H2  TIP3W  48       2.164   9.245   8.962  1.00  0.00      WT1  H
-ATOM     22  OH2 TIP3W  52       3.935  16.195  22.109  1.00  0.00      WT1  O
-ATOM     23  H1  TIP3W  52       4.870  16.034  21.985  1.00  0.00      WT1  H
-ATOM     24  H2  TIP3W  52       3.655  15.367  22.581  1.00  0.00      WT1  H
-ATOM     25  OH2 TIP3W  64      10.674   8.909   4.986  1.00  0.00      WT1  O
-ATOM     26  H1  TIP3W  64      10.998   8.871   5.932  1.00  0.00      WT1  H
-ATOM     27  H2  TIP3W  64       9.748   9.270   5.075  1.00  0.00      WT1  H
-ATOM     28  OH2 TIP3W  67       0.002   5.667  14.591  1.00  0.00      WT1  O
-ATOM     29  H1  TIP3W  67       0.483   5.990  13.830  1.00  0.00      WT1  H
-ATOM     30  H2  TIP3W  67       0.608   5.781  15.347  1.00  0.00      WT1  H
-ATOM     31  OH2 TIP3W  68       9.882   9.156  14.916  1.00  0.00      WT1  O
-ATOM     32  H1  TIP3W  68       9.574   9.753  15.597  1.00  0.00      WT1  H
-ATOM     33  H2  TIP3W  68      10.021   8.264  15.289  1.00  0.00      WT1  H
-ATOM     34  OH2 TIP3W  87       1.661   6.681   1.943  1.00  0.00      WT1  O
-ATOM     35  H1  TIP3W  87       1.943   5.739   1.981  1.00  0.00      WT1  H
-ATOM     36  H2  TIP3W  87       0.778   6.599   1.483  1.00  0.00      WT1  H
-ATOM     37  OH2 TIP3W  88       4.821  20.603  11.239  1.00  0.00      WT1  O
-ATOM     38  H1  TIP3W  88       5.466  20.782  11.963  1.00  0.00      WT1  H
-ATOM     39  H2  TIP3W  88       5.384  20.914  10.456  1.00  0.00      WT1  H
-ATOM     40  OH2 TIP3W  90      15.022  20.855  12.831  1.00  0.00      WT1  O
-ATOM     41  H1  TIP3W  90      14.222  20.809  13.292  1.00  0.00      WT1  H
-ATOM     42  H2  TIP3W  90      14.673  21.057  11.918  1.00  0.00      WT1  H
-ATOM     43  OH2 TIP3W  94       1.339   3.782  22.814  1.00  0.00      WT1  O
-ATOM     44  H1  TIP3W  94       0.839   3.425  22.087  1.00  0.00      WT1  H
-ATOM     45  H2  TIP3W  94       1.775   3.077  23.138  1.00  0.00      WT1  H
-ATOM     46  OH2 TIP3W  95       0.485  15.137  22.476  1.00  0.00      WT1  O
-ATOM     47  H1  TIP3W  95       0.644  15.425  23.349  1.00  0.00      WT1  H
-ATOM     48  H2  TIP3W  95       0.312  15.961  21.975  1.00  0.00      WT1  H
-ATOM     49  OH2 TIP3W 111      10.426   7.604   2.404  1.00  0.00      WT1  O
-ATOM     50  H1  TIP3W 111      10.761   8.401   1.994  1.00  0.00      WT1  H
-ATOM     51  H2  TIP3W 111      10.248   7.889   3.308  1.00  0.00      WT1  H
-ATOM     52  OH2 TIP3W 113       4.269  22.752  16.265  1.00  0.00      WT1  O
-ATOM     53  H1  TIP3W 113       4.149  23.680  15.888  1.00  0.00      WT1  H
-ATOM     54  H2  TIP3W 113       5.061  22.796  16.776  1.00  0.00      WT1  H
-ATOM     55  OH2 TIP3W 130      10.926   5.365   1.018  1.00  0.00      WT1  O
-ATOM     56  H1  TIP3W 130      11.138   4.769   1.754  1.00  0.00      WT1  H
-ATOM     57  H2  TIP3W 130      10.657   6.212   1.493  1.00  0.00      WT1  H
-ATOM     58  OH2 TIP3W 133       8.647   4.314  19.278  1.00  0.00      WT1  O
-ATOM     59  H1  TIP3W 133       7.964   3.611  19.326  1.00  0.00      WT1  H
-ATOM     60  H2  TIP3W 133       8.043   5.064  19.153  1.00  0.00      WT1  H
-ATOM     61  OH2 TIP3W 134       8.381  17.319  23.275  1.00  0.00      WT1  O
-ATOM     62  H1  TIP3W 134       7.516  17.340  23.695  1.00  0.00      WT1  H
-ATOM     63  H2  TIP3W 134       8.431  18.263  23.009  1.00  0.00      WT1  H
-ATOM     64  OH2 TIP3W 150       4.299  17.774   7.169  1.00  0.00      WT1  O
-ATOM     65  H1  TIP3W 150       3.303  17.803   7.322  1.00  0.00      WT1  H
-ATOM     66  H2  TIP3W 150       4.533  18.755   6.924  1.00  0.00      WT1  H
-ATOM     67  OH2 TIP3W 152       8.892  12.977   5.321  1.00  0.00      WT1  O
-ATOM     68  H1  TIP3W 152       8.119  12.478   5.443  1.00  0.00      WT1  H
-ATOM     69  H2  TIP3W 152       9.342  12.557   4.536  1.00  0.00      WT1  H
-ATOM     70  OH2 TIP3W 167       2.174  18.468   2.212  1.00  0.00      WT1  O
-ATOM     71  H1  TIP3W 167       2.632  17.628   2.203  1.00  0.00      WT1  H
-ATOM     72  H2  TIP3W 167       2.931  19.120   2.281  1.00  0.00      WT1  H
-ATOM     73  OH2 TIP3W 239      13.612  17.680  18.622  1.00  0.00      WT1  O
-ATOM     74  H1  TIP3W 239      13.744  17.414  19.508  1.00  0.00      WT1  H
-ATOM     75  H2  TIP3W 239      14.526  17.831  18.347  1.00  0.00      WT1  H
-ATOM     76  OH2 TIP3W 443       9.935  12.876  10.191  1.00  0.00      WT1  O
-ATOM     77  H1  TIP3W 443       9.709  12.098   9.634  1.00  0.00      WT1  H
-ATOM     78  H2  TIP3W 443       9.472  12.766  11.018  1.00  0.00      WT1  H
-ATOM     79  OH2 TIP3W 450       7.060   2.074  19.830  1.00  0.00      WT1  O
-ATOM     80  H1  TIP3W 450       7.650   1.619  20.528  1.00  0.00      WT1  H
-ATOM     81  H2  TIP3W 450       6.148   1.796  20.035  1.00  0.00      WT1  H
-ATOM     82  OH2 TIP3W 465      13.891   1.919   2.992  1.00  0.00      WT1  O
-ATOM     83  H1  TIP3W 465      14.198   2.681   3.422  1.00  0.00      WT1  H
-ATOM     84  H2  TIP3W 465      13.212   1.577   3.578  1.00  0.00      WT1  H
-ATOM     85  OH2 TIP3W 466       8.823  10.581   8.827  1.00  0.00      WT1  O
-ATOM     86  H1  TIP3W 466       8.183  10.753   8.148  1.00  0.00      WT1  H
-ATOM     87  H2  TIP3W 466       8.389  10.061   9.534  1.00  0.00      WT1  H
-ATOM     88  OH2 TIP3W 469       9.078  11.967  12.734  1.00  0.00      WT1  O
-ATOM     89  H1  TIP3W 469       8.228  11.561  12.993  1.00  0.00      WT1  H
-ATOM     90  H2  TIP3W 469       9.512  12.194  13.560  1.00  0.00      WT1  H
-ATOM     91  OH2 TIP3W 484      10.282   0.640   2.053  1.00  0.00      WT1  O
-ATOM     92  H1  TIP3W 484      10.367   0.959   3.016  1.00  0.00      WT1  H
-ATOM     93  H2  TIP3W 484       9.743   1.323   1.667  1.00  0.00      WT1  H
-ATOM     94  OH2 TIP3W 485       4.618   8.125   7.777  1.00  0.00      WT1  O
-ATOM     95  H1  TIP3W 485       5.405   7.919   8.314  1.00  0.00      WT1  H
-ATOM     96  H2  TIP3W 485       4.002   8.458   8.422  1.00  0.00      WT1  H
-ATOM     97  OH2 TIP3W 486       3.403   4.687   9.815  1.00  0.00      WT1  O
-ATOM     98  H1  TIP3W 486       3.109   5.272   9.097  1.00  0.00      WT1  H
-ATOM     99  H2  TIP3W 486       3.817   3.973   9.327  1.00  0.00      WT1  H
-ATOM    100  OH2 TIP3W 489       3.276   7.465  19.325  1.00  0.00      WT1  O
-ATOM    101  H1  TIP3W 489       2.772   6.991  19.964  1.00  0.00      WT1  H
-ATOM    102  H2  TIP3W 489       3.604   8.288  19.753  1.00  0.00      WT1  H
-ATOM    103  OH2 TIP3W 503       3.119  10.325  13.158  1.00  0.00      WT1  O
-ATOM    104  H1  TIP3W 503       3.598  10.900  12.512  1.00  0.00      WT1  H
-ATOM    105  H2  TIP3W 503       3.440   9.430  12.962  1.00  0.00      WT1  H
-ATOM    106  OH2 TIP3W 506       2.378   5.806  16.253  1.00  0.00      WT1  O
-ATOM    107  H1  TIP3W 506       2.157   6.161  17.099  1.00  0.00      WT1  H
-ATOM    108  H2  TIP3W 506       3.301   6.032  16.126  1.00  0.00      WT1  H
-ATOM    109  OH2 TIP3W 507       6.382  22.271   2.319  1.00  0.00      WT1  O
-ATOM    110  H1  TIP3W 507       5.550  22.035   1.847  1.00  0.00      WT1  H
-ATOM    111  H2  TIP3W 507       6.859  21.472   2.192  1.00  0.00      WT1  H
-ATOM    112  OH2 TIP3W 509       4.017   3.905  19.418  1.00  0.00      WT1  O
-ATOM    113  H1  TIP3W 509       3.142   4.042  19.132  1.00  0.00      WT1  H
-ATOM    114  H2  TIP3W 509       4.582   4.727  19.295  1.00  0.00      WT1  H
-ATOM    115  OH2 TIP3W 511       2.344  20.472  21.631  1.00  0.00      WT1  O
-ATOM    116  H1  TIP3W 511       2.932  20.821  20.945  1.00  0.00      WT1  H
-ATOM    117  H2  TIP3W 511       1.467  20.548  21.138  1.00  0.00      WT1  H
-ATOM    118  OH2 TIP3W 517      14.526  10.532  20.137  1.00  0.00      WT1  O
-ATOM    119  H1  TIP3W 517      14.162   9.733  20.503  1.00  0.00      WT1  H
-ATOM    120  H2  TIP3W 517      14.466  10.420  19.194  1.00  0.00      WT1  H
-ATOM    121  OH2 TIP3W 533       5.573  14.804  19.090  1.00  0.00      WT1  O
-ATOM    122  H1  TIP3W 533       5.959  15.339  19.808  1.00  0.00      WT1  H
-ATOM    123  H2  TIP3W 533       5.869  15.413  18.331  1.00  0.00      WT1  H
-ATOM    124  OH2 TIP3W 543       5.458  13.097   4.589  1.00  0.00      WT1  O
-ATOM    125  H1  TIP3W 543       5.673  13.019   3.612  1.00  0.00      WT1  H
-ATOM    126  H2  TIP3W 543       4.899  13.894   4.657  1.00  0.00      WT1  H
-ATOM    127  OH2 TIP3W 550       4.552   1.370  20.330  1.00  0.00      WT1  O
-ATOM    128  H1  TIP3W 550       4.274   2.194  19.953  1.00  0.00      WT1  H
-ATOM    129  H2  TIP3W 550       4.235   0.801  19.571  1.00  0.00      WT1  H
-ATOM    130  OH2 TIP3W 554       5.160  13.744   7.954  1.00  0.00      WT1  O
-ATOM    131  H1  TIP3W 554       6.048  13.422   8.207  1.00  0.00      WT1  H
-ATOM    132  H2  TIP3W 554       5.008  14.493   8.528  1.00  0.00      WT1  H
-ATOM    133  OH2 TIP3W 558      10.390   6.386  18.828  1.00  0.00      WT1  O
-ATOM    134  H1  TIP3W 558      10.688   6.484  19.731  1.00  0.00      WT1  H
-ATOM    135  H2  TIP3W 558       9.844   5.589  18.921  1.00  0.00      WT1  H
-ATOM    136  OH2 TIP3W 562       1.678  21.942   1.035  1.00  0.00      WT1  O
-ATOM    137  H1  TIP3W 562       1.272  21.280   1.592  1.00  0.00      WT1  H
-ATOM    138  H2  TIP3W 562       1.498  22.809   1.493  1.00  0.00      WT1  H
-ATOM    139  OH2 TIP3W 568       9.630  21.547   3.000  1.00  0.00      WT1  O
-ATOM    140  H1  TIP3W 568       9.601  22.471   2.643  1.00  0.00      WT1  H
-ATOM    141  H2  TIP3W 568       9.287  20.954   2.312  1.00  0.00      WT1  H
-ATOM    142  OH2 TIP3W 575       2.344  10.571   2.624  1.00  0.00      WT1  O
-ATOM    143  H1  TIP3W 575       2.122  10.753   3.553  1.00  0.00      WT1  H
-ATOM    144  H2  TIP3W 575       2.947   9.791   2.617  1.00  0.00      WT1  H
-ATOM    145  OH2 TIP3W 584       0.823  23.668   2.888  1.00  0.00      WT1  O
-ATOM    146  H1  TIP3W 584       1.636  23.316   3.340  1.00  0.00      WT1  H
-ATOM    147  H2  TIP3W 584       0.253  23.978   3.640  1.00  0.00      WT1  H
-ATOM    148  OH2 TIP3W 594       2.710   6.185   7.540  1.00  0.00      WT1  O
-ATOM    149  H1  TIP3W 594       2.467   6.236   6.561  1.00  0.00      WT1  H
-ATOM    150  H2  TIP3W 594       3.410   6.855   7.580  1.00  0.00      WT1  H
-ATOM    151  OH2 TIP3W 595       6.911  19.458  17.335  1.00  0.00      WT1  O
-ATOM    152  H1  TIP3W 595       7.517  20.118  16.957  1.00  0.00      WT1  H
-ATOM    153  H2  TIP3W 595       6.315  19.136  16.588  1.00  0.00      WT1  H
-ATOM    154  OH2 TIP3W 613      13.540  22.220   2.748  1.00  0.00      WT1  O
-ATOM    155  H1  TIP3W 613      12.965  22.475   3.462  1.00  0.00      WT1  H
-ATOM    156  H2  TIP3W 613      14.428  22.404   3.074  1.00  0.00      WT1  H
-ATOM    157  OH2 TIP3W 634      10.929  14.750   5.718  1.00  0.00      WT1  O
-ATOM    158  H1  TIP3W 634      10.050  14.541   5.408  1.00  0.00      WT1  H
-ATOM    159  H2  TIP3W 634      11.401  13.879   5.717  1.00  0.00      WT1  H
-ATOM    160  OH2 TIP3W 822       0.747   4.469  10.579  1.00  0.00      WT1  O
-ATOM    161  H1  TIP3W 822       0.426   3.568  10.339  1.00  0.00      WT1  H
-ATOM    162  H2  TIP3W 822       1.505   4.585   9.990  1.00  0.00      WT1  H
-ATOM    163  OH2 TIP3W 849       5.356   5.388  16.046  1.00  0.00      WT1  O
-ATOM    164  H1  TIP3W 849       5.884   6.064  16.461  1.00  0.00      WT1  H
-ATOM    165  H2  TIP3W 849       5.592   4.622  16.537  1.00  0.00      WT1  H
-ATOM    166  OH2 TIP3W 867      10.704   6.721  15.883  1.00  0.00      WT1  O
-ATOM    167  H1  TIP3W 867      10.901   6.912  16.836  1.00  0.00      WT1  H
-ATOM    168  H2  TIP3W 867      10.127   5.972  15.998  1.00  0.00      WT1  H
-ATOM    169  OH2 TIP3W 891      11.763  19.614   9.958  1.00  0.00      WT1  O
-ATOM    170  H1  TIP3W 891      12.279  20.405   9.866  1.00  0.00      WT1  H
-ATOM    171  H2  TIP3W 891      12.435  18.905   9.901  1.00  0.00      WT1  H
-ATOM    172  OH2 TIP3W 906       7.027   2.224  13.411  1.00  0.00      WT1  O
-ATOM    173  H1  TIP3W 906       6.185   2.801  13.535  1.00  0.00      WT1  H
-ATOM    174  H2  TIP3W 906       6.692   1.403  13.742  1.00  0.00      WT1  H
-ATOM    175  OH2 TIP3W 908       4.028   7.699  12.776  1.00  0.00      WT1  O
-ATOM    176  H1  TIP3W 908       4.577   7.193  12.138  1.00  0.00      WT1  H
-ATOM    177  H2  TIP3W 908       3.171   7.320  12.544  1.00  0.00      WT1  H
-ATOM    178  OH2 TIP3W 924      12.493   9.451   2.215  1.00  0.00      WT1  O
-ATOM    179  H1  TIP3W 924      12.908   9.840   2.987  1.00  0.00      WT1  H
-ATOM    180  H2  TIP3W 924      12.982   8.641   2.039  1.00  0.00      WT1  H
-ATOM    181  OH2 TIP3W 927      11.177   9.610   7.928  1.00  0.00      WT1  O
-ATOM    182  H1  TIP3W 927      10.443  10.172   8.053  1.00  0.00      WT1  H
-ATOM    183  H2  TIP3W 927      10.866   8.788   8.298  1.00  0.00      WT1  H
-ATOM    184  OH2 TIP3W 928       1.838   3.206  15.398  1.00  0.00      WT1  O
-ATOM    185  H1  TIP3W 928       2.201   4.081  15.545  1.00  0.00      WT1  H
-ATOM    186  H2  TIP3W 928       2.117   2.999  14.422  1.00  0.00      WT1  H
-ATOM    187  OH2 TIP3W 930       1.899  11.624  17.893  1.00  0.00      WT1  O
-ATOM    188  H1  TIP3W 930       1.139  11.678  17.305  1.00  0.00      WT1  H
-ATOM    189  H2  TIP3W 930       2.258  12.535  17.855  1.00  0.00      WT1  H
-ATOM    190  OH2 TIP3W 932       9.220  13.904  17.340  1.00  0.00      WT1  O
-ATOM    191  H1  TIP3W 932      10.062  14.198  17.738  1.00  0.00      WT1  H
-ATOM    192  H2  TIP3W 932       9.394  12.999  17.102  1.00  0.00      WT1  H
-ATOM    193  OH2 TIP3W 933       3.458   9.868  22.419  1.00  0.00      WT1  O
-ATOM    194  H1  TIP3W 933       4.398  10.016  22.654  1.00  0.00      WT1  H
-ATOM    195  H2  TIP3W 933       3.448  10.189  21.495  1.00  0.00      WT1  H
-ATOM    196  OH2 TIP3W 947      15.430   3.274   7.407  1.00  0.00      WT1  O
-ATOM    197  H1  TIP3W 947      15.458   2.741   8.157  1.00  0.00      WT1  H
-ATOM    198  H2  TIP3W 947      15.933   2.740   6.770  1.00  0.00      WT1  H
-ATOM    199  OH2 TIP3W 948      13.134   4.535   6.559  1.00  0.00      WT1  O
-ATOM    200  H1  TIP3W 948      12.434   3.932   6.938  1.00  0.00      WT1  H
-ATOM    201  H2  TIP3W 948      13.959   4.162   6.965  1.00  0.00      WT1  H
-ATOM    202  OH2 TIP3W 951      10.295  14.066  14.320  1.00  0.00      WT1  O
-ATOM    203  H1  TIP3W 951      10.592  14.067  15.226  1.00  0.00      WT1  H
-ATOM    204  H2  TIP3W 951       9.322  14.226  14.350  1.00  0.00      WT1  H
-ATOM    205  OH2 TIP3W 964       7.830  19.751   1.995  1.00  0.00      WT1  O
-ATOM    206  H1  TIP3W 964       7.257  19.870   1.247  1.00  0.00      WT1  H
-ATOM    207  H2  TIP3W 964       8.329  18.923   1.885  1.00  0.00      WT1  H
-ATOM    208  OH2 TIP3W 972      15.027  11.249   9.806  1.00  0.00      WT1  O
-ATOM    209  H1  TIP3W 972      15.636  10.953   9.104  1.00  0.00      WT1  H
-ATOM    210  H2  TIP3W 972      14.929  12.194   9.545  1.00  0.00      WT1  H
-ATOM    211  OH2 TIP3W 974      10.274  11.448  20.959  1.00  0.00      WT1  O
-ATOM    212  H1  TIP3W 974      10.893  11.073  21.654  1.00  0.00      WT1  H
-ATOM    213  H2  TIP3W 974      10.344  10.891  20.238  1.00  0.00      WT1  H
-ATOM    214  OH2 TIP3W 975      11.473   6.075  21.702  1.00  0.00      WT1  O
-ATOM    215  H1  TIP3W 975      12.046   5.667  22.431  1.00  0.00      WT1  H
-ATOM    216  H2  TIP3W 975      10.554   5.939  22.100  1.00  0.00      WT1  H
-ATOM    217  OH2 TIP3W 995       6.800  16.659  17.184  1.00  0.00      WT1  O
-ATOM    218  H1  TIP3W 995       7.143  16.649  16.327  1.00  0.00      WT1  H
-ATOM    219  H2  TIP3W 995       7.109  17.502  17.568  1.00  0.00      WT1  H
-ATOM    220  OH2 TIP3W1007      14.603  18.110   3.213  1.00  0.00      WT1  O
-ATOM    221  H1  TIP3W1007      14.275  17.655   3.963  1.00  0.00      WT1  H
-ATOM    222  H2  TIP3W1007      13.842  18.606   2.878  1.00  0.00      WT1  H
-ATOM    223  OH2 TIP3W1011       4.753  20.139   5.475  1.00  0.00      WT1  O
-ATOM    224  H1  TIP3W1011       4.769  21.053   5.846  1.00  0.00      WT1  H
-ATOM    225  H2  TIP3W1011       5.663  20.031   5.201  1.00  0.00      WT1  H
-ATOM    226  OH2 TIP3W1013       1.615  17.355  14.355  1.00  0.00      WT1  O
-ATOM    227  H1  TIP3W1013       1.225  16.480  14.420  1.00  0.00      WT1  H
-ATOM    228  H2  TIP3W1013       0.859  17.984  14.051  1.00  0.00      WT1  H
-ATOM    229  OH2 TIP3W1014      11.087  15.787  20.150  1.00  0.00      WT1  O
-ATOM    230  H1  TIP3W1014      11.221  14.877  19.698  1.00  0.00      WT1  H
-ATOM    231  H2  TIP3W1014      11.936  15.940  20.591  1.00  0.00      WT1  H
-ATOM    232  OH2 TIP3W1017       9.784  18.060  16.439  1.00  0.00      WT1  O
-ATOM    233  H1  TIP3W1017      10.576  18.166  15.922  1.00  0.00      WT1  H
-ATOM    234  H2  TIP3W1017       9.941  18.584  17.234  1.00  0.00      WT1  H
-ATOM    235  OH2 TIP3W1018       2.369  19.620  10.838  1.00  0.00      WT1  O
-ATOM    236  H1  TIP3W1018       2.051  19.425  11.701  1.00  0.00      WT1  H
-ATOM    237  H2  TIP3W1018       3.347  19.717  10.923  1.00  0.00      WT1  H
-ATOM    238  OH2 TIP3W1027      15.158  15.218   1.453  1.00  0.00      WT1  O
-ATOM    239  H1  TIP3W1027      15.286  16.123   1.160  1.00  0.00      WT1  H
-ATOM    240  H2  TIP3W1027      14.175  15.219   1.587  1.00  0.00      WT1  H
-ATOM    241  OH2 TIP3W1032       7.929   9.601   4.322  1.00  0.00      WT1  O
-ATOM    242  H1  TIP3W1032       7.364  10.340   3.912  1.00  0.00      WT1  H
-ATOM    243  H2  TIP3W1032       7.318   9.011   4.820  1.00  0.00      WT1  H
-ATOM    244  OH2 TIP3W1053      11.585  23.121  19.455  1.00  0.00      WT1  O
-ATOM    245  H1  TIP3W1053      12.413  23.205  19.982  1.00  0.00      WT1  H
-ATOM    246  H2  TIP3W1053      10.816  23.266  20.095  1.00  0.00      WT1  H
-ATOM    247  OH2 TIP3W1301       3.320   1.439   3.693  1.00  0.00      WT1  O
-ATOM    248  H1  TIP3W1301       3.018   1.263   2.795  1.00  0.00      WT1  H
-ATOM    249  H2  TIP3W1301       4.218   1.737   3.533  1.00  0.00      WT1  H
-ATOM    250  OH2 TIP3W1308       8.378  22.836  14.074  1.00  0.00      WT1  O
-ATOM    251  H1  TIP3W1308       9.127  23.085  13.478  1.00  0.00      WT1  H
-ATOM    252  H2  TIP3W1308       7.806  23.652  14.112  1.00  0.00      WT1  H
-ATOM    253  OH2 TIP3W1328       4.539   2.605   8.295  1.00  0.00      WT1  O
-ATOM    254  H1  TIP3W1328       5.460   2.702   8.123  1.00  0.00      WT1  H
-ATOM    255  H2  TIP3W1328       4.434   1.616   8.363  1.00  0.00      WT1  H
-ATOM    256  OH2 TIP3W1344       8.883  21.581   5.760  1.00  0.00      WT1  O
-ATOM    257  H1  TIP3W1344       8.705  22.232   6.446  1.00  0.00      WT1  H
-ATOM    258  H2  TIP3W1344       9.357  22.008   5.077  1.00  0.00      WT1  H
-ATOM    259  OH2 TIP3W1349      12.793  13.364  12.168  1.00  0.00      WT1  O
-ATOM    260  H1  TIP3W1349      12.787  13.548  11.223  1.00  0.00      WT1  H
-ATOM    261  H2  TIP3W1349      11.995  13.794  12.399  1.00  0.00      WT1  H
-ATOM    262  OH2 TIP3W1352       6.667   7.547   9.646  1.00  0.00      WT1  O
-ATOM    263  H1  TIP3W1352       6.103   6.975  10.296  1.00  0.00      WT1  H
-ATOM    264  H2  TIP3W1352       7.558   7.292  10.046  1.00  0.00      WT1  H
-ATOM    265  OH2 TIP3W1354       0.182  23.403  21.361  1.00  0.00      WT1  O
-ATOM    266  H1  TIP3W1354       0.301  23.585  22.346  1.00  0.00      WT1  H
-ATOM    267  H2  TIP3W1354       1.001  22.867  21.220  1.00  0.00      WT1  H
-ATOM    268  OH2 TIP3W1355      11.347  16.007  23.148  1.00  0.00      WT1  O
-ATOM    269  H1  TIP3W1355      11.779  15.126  23.087  1.00  0.00      WT1  H
-ATOM    270  H2  TIP3W1355      10.586  15.923  22.581  1.00  0.00      WT1  H
-ATOM    271  OH2 TIP3W1367      10.129  17.485   6.550  1.00  0.00      WT1  O
-ATOM    272  H1  TIP3W1367       9.231  17.467   6.920  1.00  0.00      WT1  H
-ATOM    273  H2  TIP3W1367      10.108  16.702   5.985  1.00  0.00      WT1  H
-ATOM    274  OH2 TIP3W1370       4.654   5.717   5.023  1.00  0.00      WT1  O
-ATOM    275  H1  TIP3W1370       5.059   5.126   4.395  1.00  0.00      WT1  H
-ATOM    276  H2  TIP3W1370       5.409   5.785   5.634  1.00  0.00      WT1  H
-ATOM    277  OH2 TIP3W1371      12.336  14.905   9.350  1.00  0.00      WT1  O
-ATOM    278  H1  TIP3W1371      11.849  15.588   8.883  1.00  0.00      WT1  H
-ATOM    279  H2  TIP3W1371      11.568  14.375   9.770  1.00  0.00      WT1  H
-ATOM    280  OH2 TIP3W1374       5.488  14.255  13.212  1.00  0.00      WT1  O
-ATOM    281  H1  TIP3W1374       6.279  14.126  13.709  1.00  0.00      WT1  H
-ATOM    282  H2  TIP3W1374       4.864  13.991  13.878  1.00  0.00      WT1  H
-ATOM    283  OH2 TIP3W1387       3.686   8.353   3.401  1.00  0.00      WT1  O
-ATOM    284  H1  TIP3W1387       4.494   7.930   3.084  1.00  0.00      WT1  H
-ATOM    285  H2  TIP3W1387       3.041   7.727   3.197  1.00  0.00      WT1  H
-ATOM    286  OH2 TIP3W1388      15.005  14.526  19.133  1.00  0.00      WT1  O
-ATOM    287  H1  TIP3W1388      15.742  13.941  19.238  1.00  0.00      WT1  H
-ATOM    288  H2  TIP3W1388      14.746  14.453  18.188  1.00  0.00      WT1  H
-ATOM    289  OH2 TIP3W1389      15.427  13.899  13.418  1.00  0.00      WT1  O
-ATOM    290  H1  TIP3W1389      15.598  14.703  13.915  1.00  0.00      WT1  H
-ATOM    291  H2  TIP3W1389      14.569  14.032  12.994  1.00  0.00      WT1  H
-ATOM    292  OH2 TIP3W1392      15.117  16.342  15.320  1.00  0.00      WT1  O
-ATOM    293  H1  TIP3W1392      14.190  16.658  15.235  1.00  0.00      WT1  H
-ATOM    294  H2  TIP3W1392      15.725  17.080  14.950  1.00  0.00      WT1  H
-ATOM    295  OH2 TIP3W1407      13.263  23.513   7.326  1.00  0.00      WT1  O
-ATOM    296  H1  TIP3W1407      14.083  23.900   7.689  1.00  0.00      WT1  H
-ATOM    297  H2  TIP3W1407      13.669  22.803   6.739  1.00  0.00      WT1  H
-ATOM    298  OH2 TIP3W1411      10.030  11.441   3.434  1.00  0.00      WT1  O
-ATOM    299  H1  TIP3W1411       9.274  10.827   3.422  1.00  0.00      WT1  H
-ATOM    300  H2  TIP3W1411      10.533  11.362   2.661  1.00  0.00      WT1  H
-ATOM    301  OH2 TIP3W1412      10.550   9.544  11.315  1.00  0.00      WT1  O
-ATOM    302  H1  TIP3W1412      10.055  10.343  11.396  1.00  0.00      WT1  H
-ATOM    303  H2  TIP3W1412      11.460   9.846  11.337  1.00  0.00      WT1  H
-ATOM    304  OH2 TIP3W1414       2.005  17.796  21.122  1.00  0.00      WT1  O
-ATOM    305  H1  TIP3W1414       2.773  17.325  21.598  1.00  0.00      WT1  H
-ATOM    306  H2  TIP3W1414       2.173  18.758  21.265  1.00  0.00      WT1  H
-ATOM    307  OH2 TIP3W1415      13.553  15.240  21.435  1.00  0.00      WT1  O
-ATOM    308  H1  TIP3W1415      14.103  14.959  20.726  1.00  0.00      WT1  H
-ATOM    309  H2  TIP3W1415      13.422  14.470  21.979  1.00  0.00      WT1  H
-ATOM    310  OH2 TIP3W1418      11.456   2.350  19.585  1.00  0.00      WT1  O
-ATOM    311  H1  TIP3W1418      10.731   2.931  19.730  1.00  0.00      WT1  H
-ATOM    312  H2  TIP3W1418      11.546   1.862  20.401  1.00  0.00      WT1  H
-ATOM    313  OH2 TIP3W1428      13.068   2.914  10.149  1.00  0.00      WT1  O
-ATOM    314  H1  TIP3W1428      12.803   2.473   9.295  1.00  0.00      WT1  H
-ATOM    315  H2  TIP3W1428      14.010   2.849  10.112  1.00  0.00      WT1  H
-ATOM    316  OH2 TIP3W1429       5.450   9.067   5.337  1.00  0.00      WT1  O
-ATOM    317  H1  TIP3W1429       4.722   8.840   4.711  1.00  0.00      WT1  H
-ATOM    318  H2  TIP3W1429       4.939   8.770   6.117  1.00  0.00      WT1  H
-ATOM    319  OH2 TIP3W1433       3.297  18.771  17.303  1.00  0.00      WT1  O
-ATOM    320  H1  TIP3W1433       3.913  19.272  17.825  1.00  0.00      WT1  H
-ATOM    321  H2  TIP3W1433       3.616  18.935  16.408  1.00  0.00      WT1  H
-ATOM    322  OH2 TIP3W1435       6.597  15.954  21.463  1.00  0.00      WT1  O
-ATOM    323  H1  TIP3W1435       7.157  15.160  21.200  1.00  0.00      WT1  H
-ATOM    324  H2  TIP3W1435       7.205  16.451  22.021  1.00  0.00      WT1  H
-ATOM    325  OH2 TIP3W1440       1.443   3.980  18.627  1.00  0.00      WT1  O
-ATOM    326  H1  TIP3W1440       1.536   3.050  18.247  1.00  0.00      WT1  H
-ATOM    327  H2  TIP3W1440       0.589   4.282  18.256  1.00  0.00      WT1  H
-ATOM    328  OH2 TIP3W1451       3.248  22.876   3.701  1.00  0.00      WT1  O
-ATOM    329  H1  TIP3W1451       2.662  22.334   4.248  1.00  0.00      WT1  H
-ATOM    330  H2  TIP3W1451       4.106  22.410   3.781  1.00  0.00      WT1  H
-ATOM    331  OH2 TIP3W1454       8.943  19.607   9.393  1.00  0.00      WT1  O
-ATOM    332  H1  TIP3W1454       9.890  19.666   9.174  1.00  0.00      WT1  H
-ATOM    333  H2  TIP3W1454       8.551  19.202   8.586  1.00  0.00      WT1  H
-ATOM    334  OH2 TIP3W1455       7.534  23.313  22.010  1.00  0.00      WT1  O
-ATOM    335  H1  TIP3W1455       7.309  22.777  22.738  1.00  0.00      WT1  H
-ATOM    336  H2  TIP3W1455       6.697  23.403  21.532  1.00  0.00      WT1  H
-ATOM    337  OH2 TIP3W1457      13.340  13.560  16.477  1.00  0.00      WT1  O
-ATOM    338  H1  TIP3W1457      13.400  13.568  15.542  1.00  0.00      WT1  H
-ATOM    339  H2  TIP3W1457      12.852  14.406  16.633  1.00  0.00      WT1  H
-ATOM    340  OH2 TIP3W1458       8.344   7.845  20.429  1.00  0.00      WT1  O
-ATOM    341  H1  TIP3W1458       8.479   8.292  21.236  1.00  0.00      WT1  H
-ATOM    342  H2  TIP3W1458       9.102   8.059  19.900  1.00  0.00      WT1  H
-ATOM    343  OH2 TIP3W1474       6.901  21.557   9.326  1.00  0.00      WT1  O
-ATOM    344  H1  TIP3W1474       7.410  20.744   9.384  1.00  0.00      WT1  H
-ATOM    345  H2  TIP3W1474       7.474  22.077   8.759  1.00  0.00      WT1  H
-ATOM    346  OH2 TIP3W1494      14.403   7.815  15.212  1.00  0.00      WT1  O
-ATOM    347  H1  TIP3W1494      13.532   8.206  14.911  1.00  0.00      WT1  H
-ATOM    348  H2  TIP3W1494      14.885   7.681  14.373  1.00  0.00      WT1  H
-ATOM    349  OH2 TIP3W1497       6.857  11.138   6.829  1.00  0.00      WT1  O
-ATOM    350  H1  TIP3W1497       6.107  11.750   6.800  1.00  0.00      WT1  H
-ATOM    351  H2  TIP3W1497       6.480  10.387   6.353  1.00  0.00      WT1  H
-ATOM    352  OH2 TIP3W1512      10.309  21.500  11.481  1.00  0.00      WT1  O
-ATOM    353  H1  TIP3W1512      11.014  20.928  11.185  1.00  0.00      WT1  H
-ATOM    354  H2  TIP3W1512       9.595  20.961  11.183  1.00  0.00      WT1  H
-ATOM    355  OH2 TIP3W1532      13.235  22.943  15.633  1.00  0.00      WT1  O
-ATOM    356  H1  TIP3W1532      12.613  22.525  16.194  1.00  0.00      WT1  H
-ATOM    357  H2  TIP3W1532      14.027  22.981  16.180  1.00  0.00      WT1  H
-ATOM    358  OH2 TIP3W1559       6.818  20.066  20.150  1.00  0.00      WT1  O
-ATOM    359  H1  TIP3W1559       7.686  20.067  20.626  1.00  0.00      WT1  H
-ATOM    360  H2  TIP3W1559       6.969  19.869  19.212  1.00  0.00      WT1  H
-ATOM    361  OH2 TIP3W1611       7.975  20.030  22.745  1.00  0.00      WT1  O
-ATOM    362  H1  TIP3W1611       8.632  20.654  22.435  1.00  0.00      WT1  H
-ATOM    363  H2  TIP3W1611       7.441  20.490  23.501  1.00  0.00      WT1  H
-ATOM    364  OH2 TIP3W1707      12.113   0.921   4.942  1.00  0.00      WT1  O
-ATOM    365  H1  TIP3W1707      12.819   0.635   5.562  1.00  0.00      WT1  H
-ATOM    366  H2  TIP3W1707      11.814   1.896   5.223  1.00  0.00      WT1  H
-ATOM    367  OH2 TIP3W1723       9.197   4.375  15.964  1.00  0.00      WT1  O
-ATOM    368  H1  TIP3W1723       9.163   3.590  15.387  1.00  0.00      WT1  H
-ATOM    369  H2  TIP3W1723       8.516   4.167  16.604  1.00  0.00      WT1  H
-ATOM    370  OH2 TIP3W1725       2.421   3.775   5.058  1.00  0.00      WT1  O
-ATOM    371  H1  TIP3W1725       2.684   2.934   4.652  1.00  0.00      WT1  H
-ATOM    372  H2  TIP3W1725       3.219   4.340   5.048  1.00  0.00      WT1  H
-ATOM    373  OH2 TIP3W1729       6.794   6.875  22.997  1.00  0.00      WT1  O
-ATOM    374  H1  TIP3W1729       7.166   7.815  23.093  1.00  0.00      WT1  H
-ATOM    375  H2  TIP3W1729       5.834   7.029  23.036  1.00  0.00      WT1  H
-ATOM    376  OH2 TIP3W1730      11.518   2.141  14.835  1.00  0.00      WT1  O
-ATOM    377  H1  TIP3W1730      11.356   2.769  14.101  1.00  0.00      WT1  H
-ATOM    378  H2  TIP3W1730      12.345   1.727  14.583  1.00  0.00      WT1  H
-ATOM    379  OH2 TIP3W1733       3.174   1.584  16.976  1.00  0.00      WT1  O
-ATOM    380  H1  TIP3W1733       2.370   2.077  16.810  1.00  0.00      WT1  H
-ATOM    381  H2  TIP3W1733       3.270   0.961  16.252  1.00  0.00      WT1  H
-ATOM    382  OH2 TIP3W1746      10.848  10.071  18.631  1.00  0.00      WT1  O
-ATOM    383  H1  TIP3W1746      10.345  10.477  17.907  1.00  0.00      WT1  H
-ATOM    384  H2  TIP3W1746      11.663  10.551  18.638  1.00  0.00      WT1  H
-ATOM    385  OH2 TIP3W1752      12.069   8.766  23.082  1.00  0.00      WT1  O
-ATOM    386  H1  TIP3W1752      12.023   9.290  23.888  1.00  0.00      WT1  H
-ATOM    387  H2  TIP3W1752      11.590   7.956  23.400  1.00  0.00      WT1  H
-ATOM    388  OH2 TIP3W1764       5.141   1.611   0.499  1.00  0.00      WT1  O
-ATOM    389  H1  TIP3W1764       4.697   1.110   1.234  1.00  0.00      WT1  H
-ATOM    390  H2  TIP3W1764       6.031   1.302   0.586  1.00  0.00      WT1  H
-ATOM    391  OH2 TIP3W1771       2.509   3.505  12.910  1.00  0.00      WT1  O
-ATOM    392  H1  TIP3W1771       2.114   4.138  12.315  1.00  0.00      WT1  H
-ATOM    393  H2  TIP3W1771       2.715   2.712  12.383  1.00  0.00      WT1  H
-ATOM    394  OH2 TIP3W1773      14.354   1.352  14.004  1.00  0.00      WT1  O
-ATOM    395  H1  TIP3W1773      14.694   0.623  14.565  1.00  0.00      WT1  H
-ATOM    396  H2  TIP3W1773      14.573   2.195  14.426  1.00  0.00      WT1  H
-ATOM    397  OH2 TIP3W1788      14.578  23.489  17.850  1.00  0.00      WT1  O
-ATOM    398  H1  TIP3W1788      15.476  23.267  17.861  1.00  0.00      WT1  H
-ATOM    399  H2  TIP3W1788      14.359  23.484  18.771  1.00  0.00      WT1  H
-ATOM    400  OH2 TIP3W1789       5.461   6.754   1.943  1.00  0.00      WT1  O
-ATOM    401  H1  TIP3W1789       6.412   6.627   2.018  1.00  0.00      WT1  H
-ATOM    402  H2  TIP3W1789       5.209   5.956   1.434  1.00  0.00      WT1  H
-ATOM    403  OH2 TIP3W1795      14.101   1.902  22.316  1.00  0.00      WT1  O
-ATOM    404  H1  TIP3W1795      14.886   2.398  22.002  1.00  0.00      WT1  H
-ATOM    405  H2  TIP3W1795      14.108   1.041  21.813  1.00  0.00      WT1  H
-ATOM    406  OH2 TIP3W1813       6.142  11.858  16.052  1.00  0.00      WT1  O
-ATOM    407  H1  TIP3W1813       5.762  12.642  15.675  1.00  0.00      WT1  H
-ATOM    408  H2  TIP3W1813       5.566  11.146  15.661  1.00  0.00      WT1  H
-ATOM    409  OH2 TIP3W1814      11.187  19.104  18.681  1.00  0.00      WT1  O
-ATOM    410  H1  TIP3W1814      12.029  18.566  18.863  1.00  0.00      WT1  H
-ATOM    411  H2  TIP3W1814      10.574  18.773  19.364  1.00  0.00      WT1  H
-ATOM    412  OH2 TIP3W1829      11.780  13.509   0.983  1.00  0.00      WT1  O
-ATOM    413  H1  TIP3W1829      12.311  13.422   1.794  1.00  0.00      WT1  H
-ATOM    414  H2  TIP3W1829      12.379  13.816   0.300  1.00  0.00      WT1  H
-ATOM    415  OH2 TIP3W1830      13.410  13.796   3.206  1.00  0.00      WT1  O
-ATOM    416  H1  TIP3W1830      12.860  13.342   3.952  1.00  0.00      WT1  H
-ATOM    417  H2  TIP3W1830      14.378  13.624   3.486  1.00  0.00      WT1  H
-ATOM    418  OH2 TIP3W1831       7.314   0.228   9.152  1.00  0.00      WT1  O
-ATOM    419  H1  TIP3W1831       7.447   0.196   8.157  1.00  0.00      WT1  H
-ATOM    420  H2  TIP3W1831       8.219   0.336   9.426  1.00  0.00      WT1  H
-ATOM    421  OH2 TIP3W1853       0.289  10.538  13.468  1.00  0.00      WT1  O
-ATOM    422  H1  TIP3W1853       0.286  10.937  12.602  1.00  0.00      WT1  H
-ATOM    423  H2  TIP3W1853       1.262  10.357  13.669  1.00  0.00      WT1  H
-ATOM    424  OH2 TIP3W1856      12.440  12.407   5.370  1.00  0.00      WT1  O
-ATOM    425  H1  TIP3W1856      11.652  11.887   5.105  1.00  0.00      WT1  H
-ATOM    426  H2  TIP3W1856      12.893  11.867   5.977  1.00  0.00      WT1  H
-ATOM    427  OH2 TIP3W1871       6.968  11.629   2.353  1.00  0.00      WT1  O
-ATOM    428  H1  TIP3W1871       6.575  10.896   1.807  1.00  0.00      WT1  H
-ATOM    429  H2  TIP3W1871       7.083  12.290   1.590  1.00  0.00      WT1  H
-ATOM    430  OH2 TIP3W1873      13.533  10.550   7.160  1.00  0.00      WT1  O
-ATOM    431  H1  TIP3W1873      12.608  10.309   7.490  1.00  0.00      WT1  H
-ATOM    432  H2  TIP3W1873      14.008  10.940   7.925  1.00  0.00      WT1  H
-ATOM    433  OH2 TIP3W1874      13.043  18.831  22.933  1.00  0.00      WT1  O
-ATOM    434  H1  TIP3W1874      13.439  17.936  22.986  1.00  0.00      WT1  H
-ATOM    435  H2  TIP3W1874      12.139  18.764  23.145  1.00  0.00      WT1  H
-ATOM    436  OH2 TIP3W1894      11.706  15.811  16.829  1.00  0.00      WT1  O
-ATOM    437  H1  TIP3W1894      10.892  16.347  16.590  1.00  0.00      WT1  H
-ATOM    438  H2  TIP3W1894      12.344  16.466  17.162  1.00  0.00      WT1  H
-ATOM    439  OH2 TIP3W1911      11.642  19.030   4.866  1.00  0.00      WT1  O
-ATOM    440  H1  TIP3W1911      10.752  18.786   5.209  1.00  0.00      WT1  H
-ATOM    441  H2  TIP3W1911      11.534  19.147   3.897  1.00  0.00      WT1  H
-ATOM    442  OH2 TIP3W1912      13.550  21.522   9.565  1.00  0.00      WT1  O
-ATOM    443  H1  TIP3W1912      13.279  21.744   8.655  1.00  0.00      WT1  H
-ATOM    444  H2  TIP3W1912      13.859  22.419   9.914  1.00  0.00      WT1  H
-ATOM    445  OH2 TIP3W1914      12.001  20.877  14.108  1.00  0.00      WT1  O
-ATOM    446  H1  TIP3W1914      12.060  21.566  14.774  1.00  0.00      WT1  H
-ATOM    447  H2  TIP3W1914      11.186  21.104  13.629  1.00  0.00      WT1  H
-ATOM    448  OH2 TIP3W1915      12.814  17.906   7.383  1.00  0.00      WT1  O
-ATOM    449  H1  TIP3W1915      13.379  17.410   6.688  1.00  0.00      WT1  H
-ATOM    450  H2  TIP3W1915      11.963  17.994   6.954  1.00  0.00      WT1  H
-ATOM    451  OH2 TIP3W1952      15.989  19.751   4.862  1.00  0.00      WT1  O
-ATOM    452  H1  TIP3W1952      15.952  20.632   4.460  1.00  0.00      WT1  H
-ATOM    453  H2  TIP3W1952      15.557  19.210   4.188  1.00  0.00      WT1  H
-ATOM    454  OH2 TIP3W2123      10.963   1.737  11.790  1.00  0.00      WT1  O
-ATOM    455  H1  TIP3W2123      10.319   2.240  11.334  1.00  0.00      WT1  H
-ATOM    456  H2  TIP3W2123      11.709   2.167  11.210  1.00  0.00      WT1  H
-ATOM    457  OH2 TIP3W2163       5.526   8.369  14.858  1.00  0.00      WT1  O
-ATOM    458  H1  TIP3W2163       4.950   8.218  14.072  1.00  0.00      WT1  H
-ATOM    459  H2  TIP3W2163       4.945   8.919  15.363  1.00  0.00      WT1  H
-ATOM    460  OH2 TIP3W2165      14.776   4.939  12.443  1.00  0.00      WT1  O
-ATOM    461  H1  TIP3W2165      14.636   5.952  12.252  1.00  0.00      WT1  H
-ATOM    462  H2  TIP3W2165      13.865   4.712  12.604  1.00  0.00      WT1  H
-ATOM    463  OH2 TIP3W2167       7.529   4.508   1.396  1.00  0.00      WT1  O
-ATOM    464  H1  TIP3W2167       8.313   4.582   0.857  1.00  0.00      WT1  H
-ATOM    465  H2  TIP3W2167       6.783   4.511   0.768  1.00  0.00      WT1  H
-ATOM    466  OH2 TIP3W2172      11.435   0.836  22.059  1.00  0.00      WT1  O
-ATOM    467  H1  TIP3W2172      11.858   0.103  21.657  1.00  0.00      WT1  H
-ATOM    468  H2  TIP3W2172      12.219   1.281  22.508  1.00  0.00      WT1  H
-ATOM    469  OH2 TIP3W2227      11.200   4.151   3.471  1.00  0.00      WT1  O
-ATOM    470  H1  TIP3W2227      12.053   4.360   3.928  1.00  0.00      WT1  H
-ATOM    471  H2  TIP3W2227      10.572   4.426   4.138  1.00  0.00      WT1  H
-ATOM    472  OH2 TIP3W2231       4.884   4.081  13.713  1.00  0.00      WT1  O
-ATOM    473  H1  TIP3W2231       4.970   4.746  14.373  1.00  0.00      WT1  H
-ATOM    474  H2  TIP3W2231       3.932   3.975  13.593  1.00  0.00      WT1  H
-ATOM    475  OH2 TIP3W2244      13.867   4.624   3.954  1.00  0.00      WT1  O
-ATOM    476  H1  TIP3W2244      14.067   4.641   4.904  1.00  0.00      WT1  H
-ATOM    477  H2  TIP3W2244      14.122   5.494   3.648  1.00  0.00      WT1  H
-ATOM    478  OH2 TIP3W2270       3.174  11.159   5.954  1.00  0.00      WT1  O
-ATOM    479  H1  TIP3W2270       3.904  11.073   5.352  1.00  0.00      WT1  H
-ATOM    480  H2  TIP3W2270       3.204  12.104   6.129  1.00  0.00      WT1  H
-ATOM    481  OH2 TIP3W2272      12.922   2.911  17.412  1.00  0.00      WT1  O
-ATOM    482  H1  TIP3W2272      12.421   2.431  18.089  1.00  0.00      WT1  H
-ATOM    483  H2  TIP3W2272      12.240   2.996  16.701  1.00  0.00      WT1  H
-ATOM    484  OH2 TIP3W2277      13.644   7.961  20.946  1.00  0.00      WT1  O
-ATOM    485  H1  TIP3W2277      13.183   7.158  20.680  1.00  0.00      WT1  H
-ATOM    486  H2  TIP3W2277      13.018   8.315  21.687  1.00  0.00      WT1  H
-ATOM    487  OH2 TIP3W2280       6.612   3.396  17.042  1.00  0.00      WT1  O
-ATOM    488  H1  TIP3W2280       6.138   2.987  17.830  1.00  0.00      WT1  H
-ATOM    489  H2  TIP3W2280       6.248   2.883  16.306  1.00  0.00      WT1  H
-ATOM    490  OH2 TIP3W2288       3.628  15.453   9.684  1.00  0.00      WT1  O
-ATOM    491  H1  TIP3W2288       3.604  16.368   9.365  1.00  0.00      WT1  H
-ATOM    492  H2  TIP3W2288       3.266  15.478  10.592  1.00  0.00      WT1  H
-ATOM    493  OH2 TIP3W2293       1.641  18.264   8.136  1.00  0.00      WT1  O
-ATOM    494  H1  TIP3W2293       0.755  18.490   8.008  1.00  0.00      WT1  H
-ATOM    495  H2  TIP3W2293       1.981  19.003   8.665  1.00  0.00      WT1  H
-ATOM    496  OH2 TIP3W2295       8.716   0.819  21.571  1.00  0.00      WT1  O
-ATOM    497  H1  TIP3W2295       8.359   0.399  22.460  1.00  0.00      WT1  H
-ATOM    498  H2  TIP3W2295       9.622   1.046  21.690  1.00  0.00      WT1  H
-ATOM    499  OH2 TIP3W2309      14.269  10.001   4.369  1.00  0.00      WT1  O
-ATOM    500  H1  TIP3W2309      14.973  10.528   4.752  1.00  0.00      WT1  H
-ATOM    501  H2  TIP3W2309      13.690   9.859   5.092  1.00  0.00      WT1  H
-ATOM    502  OH2 TIP3W2311      14.691  13.817   9.050  1.00  0.00      WT1  O
-ATOM    503  H1  TIP3W2311      15.162  14.372   8.385  1.00  0.00      WT1  H
-ATOM    504  H2  TIP3W2311      13.821  14.250   9.113  1.00  0.00      WT1  H
-ATOM    505  OH2 TIP3W2316      12.273   5.424  10.404  1.00  0.00      WT1  O
-ATOM    506  H1  TIP3W2316      12.384   4.472  10.210  1.00  0.00      WT1  H
-ATOM    507  H2  TIP3W2316      13.153   5.714  10.501  1.00  0.00      WT1  H
-ATOM    508  OH2 TIP3W2317       3.759  13.253  15.143  1.00  0.00      WT1  O
-ATOM    509  H1  TIP3W2317       3.552  13.546  16.059  1.00  0.00      WT1  H
-ATOM    510  H2  TIP3W2317       2.862  13.321  14.740  1.00  0.00      WT1  H
-ATOM    511  OH2 TIP3W2335       7.319  14.432  15.015  1.00  0.00      WT1  O
-ATOM    512  H1  TIP3W2335       7.633  15.319  14.742  1.00  0.00      WT1  H
-ATOM    513  H2  TIP3W2335       7.702  14.303  15.933  1.00  0.00      WT1  H
-ATOM    514  OH2 TIP3W2357       3.117  11.819  10.070  1.00  0.00      WT1  O
-ATOM    515  H1  TIP3W2357       3.490  12.496   9.523  1.00  0.00      WT1  H
-ATOM    516  H2  TIP3W2357       3.937  11.583  10.539  1.00  0.00      WT1  H
-ATOM    517  OH2 TIP3W2358       0.549  16.393  10.366  1.00  0.00      WT1  O
-ATOM    518  H1  TIP3W2358       1.292  16.322  11.016  1.00  0.00      WT1  H
-ATOM    519  H2  TIP3W2358       0.665  17.283   9.972  1.00  0.00      WT1  H
-ATOM    520  OH2 TIP3W2607      10.050   5.605   5.758  1.00  0.00      WT1  O
-ATOM    521  H1  TIP3W2607      10.155   6.554   5.556  1.00  0.00      WT1  H
-ATOM    522  H2  TIP3W2607      10.797   5.389   6.309  1.00  0.00      WT1  H
-ATOM    523  OH2 TIP3W2608       7.881   3.518   5.700  1.00  0.00      WT1  O
-ATOM    524  H1  TIP3W2608       8.550   4.225   5.812  1.00  0.00      WT1  H
-ATOM    525  H2  TIP3W2608       7.070   3.834   6.169  1.00  0.00      WT1  H
-ATOM    526  OH2 TIP3W2634       8.559   3.515  11.535  1.00  0.00      WT1  O
-ATOM    527  H1  TIP3W2634       8.435   4.298  12.155  1.00  0.00      WT1  H
-ATOM    528  H2  TIP3W2634       7.955   2.899  11.952  1.00  0.00      WT1  H
-ATOM    529  OH2 TIP3W2669      13.039  10.511  11.777  1.00  0.00      WT1  O
-ATOM    530  H1  TIP3W2669      13.825  10.589  11.282  1.00  0.00      WT1  H
-ATOM    531  H2  TIP3W2669      12.883  11.473  11.916  1.00  0.00      WT1  H
-ATOM    532  OH2 TIP3W2691      15.316   3.976  15.033  1.00  0.00      WT1  O
-ATOM    533  H1  TIP3W2691      15.353   4.265  14.065  1.00  0.00      WT1  H
-ATOM    534  H2  TIP3W2691      14.585   4.533  15.460  1.00  0.00      WT1  H
-ATOM    535  OH2 TIP3W2694       8.400   5.552  13.557  1.00  0.00      WT1  O
-ATOM    536  H1  TIP3W2694       9.070   5.240  14.185  1.00  0.00      WT1  H
-ATOM    537  H2  TIP3W2694       7.739   5.945  14.163  1.00  0.00      WT1  H
-ATOM    538  OH2 TIP3W2714       4.281  21.161  19.066  1.00  0.00      WT1  O
-ATOM    539  H1  TIP3W2714       5.157  21.058  19.381  1.00  0.00      WT1  H
-ATOM    540  H2  TIP3W2714       4.169  22.110  18.904  1.00  0.00      WT1  H
-ATOM    541  OH2 TIP3W2732      13.870   7.474  12.187  1.00  0.00      WT1  O
-ATOM    542  H1  TIP3W2732      13.209   8.073  12.633  1.00  0.00      WT1  H
-ATOM    543  H2  TIP3W2732      14.457   8.029  11.659  1.00  0.00      WT1  H
-ATOM    544  OH2 TIP3W2735      13.600  17.247   9.998  1.00  0.00      WT1  O
-ATOM    545  H1  TIP3W2735      13.256  16.385  10.107  1.00  0.00      WT1  H
-ATOM    546  H2  TIP3W2735      13.616  17.337   9.047  1.00  0.00      WT1  H
-ATOM    547  OH2 TIP3W2758      10.099  18.083  21.099  1.00  0.00      WT1  O
-ATOM    548  H1  TIP3W2758      10.453  17.258  20.699  1.00  0.00      WT1  H
-ATOM    549  H2  TIP3W2758       9.398  17.746  21.690  1.00  0.00      WT1  H
-ATOM    550  OH2 TIP3W2778      15.465   7.955  17.814  1.00  0.00      WT1  O
-ATOM    551  H1  TIP3W2778      15.150   7.979  16.932  1.00  0.00      WT1  H
-ATOM    552  H2  TIP3W2778      14.706   7.563  18.306  1.00  0.00      WT1  H
-ATOM    553  OH2 TIP3W3010       9.016   4.086   8.814  1.00  0.00      WT1  O
-ATOM    554  H1  TIP3W3010       9.377   5.001   8.813  1.00  0.00      WT1  H
-ATOM    555  H2  TIP3W3010       8.726   3.741   9.661  1.00  0.00      WT1  H
-ATOM    556  OH2 TIP3W3072       6.439   5.144   7.455  1.00  0.00      WT1  O
-ATOM    557  H1  TIP3W3072       7.310   4.836   7.837  1.00  0.00      WT1  H
-ATOM    558  H2  TIP3W3072       6.121   5.819   8.116  1.00  0.00      WT1  H
-ATOM    559  OH2 TIP3W3096      13.331   4.563  23.416  1.00  0.00      WT1  O
-ATOM    560  H1  TIP3W3096      14.315   4.772  23.360  1.00  0.00      WT1  H
-ATOM    561  H2  TIP3W3096      13.215   3.678  23.134  1.00  0.00      WT1  H
-ATOM    562  OH2 TIP3W3134      11.401  21.480  17.136  1.00  0.00      WT1  O
-ATOM    563  H1  TIP3W3134      11.522  22.112  17.856  1.00  0.00      WT1  H
-ATOM    564  H2  TIP3W3134      11.255  20.672  17.636  1.00  0.00      WT1  H
-ATOM    565  OH2 TIP3W3173      12.076   4.645  13.566  1.00  0.00      WT1  O
-ATOM    566  H1  TIP3W3173      12.000   5.522  13.148  1.00  0.00      WT1  H
-ATOM    567  H2  TIP3W3173      11.827   4.835  14.443  1.00  0.00      WT1  H
-ATOM    568  OH2 TIP3W3177       9.131   1.075  15.841  1.00  0.00      WT1  O
-ATOM    569  H1  TIP3W3177       9.948   1.463  15.412  1.00  0.00      WT1  H
-ATOM    570  H2  TIP3W3177       9.113   0.161  15.464  1.00  0.00      WT1  H
-ATOM    571  OH2 TIP3W3196       7.694   8.338  16.687  1.00  0.00      WT1  O
-ATOM    572  H1  TIP3W3196       7.323   8.081  17.508  1.00  0.00      WT1  H
-ATOM    573  H2  TIP3W3196       6.991   8.476  16.072  1.00  0.00      WT1  H
-ATOM    574  OH2 TIP3W3218      11.912  13.212  19.726  1.00  0.00      WT1  O
-ATOM    575  H1  TIP3W3218      12.854  13.225  19.881  1.00  0.00      WT1  H
-ATOM    576  H2  TIP3W3218      11.504  12.764  20.555  1.00  0.00      WT1  H
-ATOM    577  OH2 TIP3W3223       5.115  19.820  22.632  1.00  0.00      WT1  O
-ATOM    578  H1  TIP3W3223       4.270  19.752  22.092  1.00  0.00      WT1  H
-ATOM    579  H2  TIP3W3223       5.800  19.585  21.996  1.00  0.00      WT1  H
-ATOM    580  OH2 TIP3W3303      14.170  23.047  20.478  1.00  0.00      WT1  O
-ATOM    581  H1  TIP3W3303      15.015  22.883  20.902  1.00  0.00      WT1  H
-ATOM    582  H2  TIP3W3303      13.757  22.177  20.579  1.00  0.00      WT1  H
-ATOM    583  OH2 TIP3W3304      13.163  20.489  20.636  1.00  0.00      WT1  O
-ATOM    584  H1  TIP3W3304      12.450  20.171  20.104  1.00  0.00      WT1  H
-ATOM    585  H2  TIP3W3304      13.220  19.875  21.393  1.00  0.00      WT1  H
-ATOM    586  OH2 TIP3W3447      11.316   2.273   7.956  1.00  0.00      WT1  O
-ATOM    587  H1  TIP3W3447      11.391   1.358   8.151  1.00  0.00      WT1  H
-ATOM    588  H2  TIP3W3447      10.423   2.479   8.181  1.00  0.00      WT1  H
-ATOM    589  OH2 TIP3W3545      10.407   6.649   8.888  1.00  0.00      WT1  O
-ATOM    590  H1  TIP3W3545       9.810   7.215   9.386  1.00  0.00      WT1  H
-ATOM    591  H2  TIP3W3545      11.077   6.417   9.547  1.00  0.00      WT1  H
-ATOM    592  OH2 TIP3W3596       7.574  19.420   4.717  1.00  0.00      WT1  O
-ATOM    593  H1  TIP3W3596       7.704  19.335   3.679  1.00  0.00      WT1  H
-ATOM    594  H2  TIP3W3596       7.970  20.255   4.957  1.00  0.00      WT1  H
-ATOM    595  OH2 TIP3W3650      12.254  19.676   2.229  1.00  0.00      WT1  O
-ATOM    596  H1  TIP3W3650      12.678  20.538   2.358  1.00  0.00      WT1  H
-ATOM    597  H2  TIP3W3650      12.115  19.535   1.250  1.00  0.00      WT1  H
-ATOM    598  OH2 TIP3W3660      14.036   7.730   6.644  1.00  0.00      WT1  O
-ATOM    599  H1  TIP3W3660      14.358   7.138   7.346  1.00  0.00      WT1  H
-ATOM    600  H2  TIP3W3660      13.886   8.589   7.123  1.00  0.00      WT1  H
-ATOM    601  OH2 TIP3W3977       8.900   7.310  11.290  1.00  0.00      WT1  O
-ATOM    602  H1  TIP3W3977       8.739   6.706  12.078  1.00  0.00      WT1  H
-ATOM    603  H2  TIP3W3977       9.555   8.003  11.531  1.00  0.00      WT1  H
-ATOM    604  OH2 TIP3W4012       9.495  14.416   1.979  1.00  0.00      WT1  O
-ATOM    605  H1  TIP3W4012      10.354  14.203   1.548  1.00  0.00      WT1  H
-ATOM    606  H2  TIP3W4012       9.165  13.566   2.099  1.00  0.00      WT1  H
-ATOM    607  OH2 TIP3W4036      13.605   5.353  19.280  1.00  0.00      WT1  O
-ATOM    608  H1  TIP3W4036      13.658   4.527  18.812  1.00  0.00      WT1  H
-ATOM    609  H2  TIP3W4036      12.688   5.367  19.516  1.00  0.00      WT1  H
-ATOM    610  OH2 TIP3W4074       7.334  17.973   7.090  1.00  0.00      WT1  O
-ATOM    611  H1  TIP3W4074       7.571  18.390   6.200  1.00  0.00      WT1  H
-ATOM    612  H2  TIP3W4074       6.533  17.444   6.885  1.00  0.00      WT1  H
-ATOM    613  OH2 TIP3W4077      13.912  11.040  17.383  1.00  0.00      WT1  O
-ATOM    614  H1  TIP3W4077      13.913  10.932  16.423  1.00  0.00      WT1  H
-ATOM    615  H2  TIP3W4077      13.612  11.935  17.518  1.00  0.00      WT1  H
-ATOM    616  OH2 TIP3W4501      14.682  11.334  14.388  1.00  0.00      WT1  O
-ATOM    617  H1  TIP3W4501      15.236  11.941  13.876  1.00  0.00      WT1  H
-ATOM    618  H2  TIP3W4501      14.266  10.683  13.763  1.00  0.00      WT1  H
-ATOM    619  OH2 TIP3W4515      12.414   9.004  13.909  1.00  0.00      WT1  O
-ATOM    620  H1  TIP3W4515      11.523   8.931  14.184  1.00  0.00      WT1  H
-ATOM    621  H2  TIP3W4515      12.375   9.766  13.286  1.00  0.00      WT1  H
-ATOM    622  OH2 TIP3W4809      15.898   3.293   1.648  1.00  0.00      WT1  O
-ATOM    623  H1  TIP3W4809      15.837   3.977   2.359  1.00  0.00      WT1  H
-ATOM    624  H2  TIP3W4809      15.065   2.796   1.789  1.00  0.00      WT1  H
-ATOM    625  OH2 TIP3W6240       3.080   0.949  11.788  1.00  0.00      WT1  O
-ATOM    626  H1  TIP3W6240       3.690   0.500  11.172  1.00  0.00      WT1  H
-ATOM    627  H2  TIP3W6240       2.196   0.556  11.641  1.00  0.00      WT1  H
-ATOM    628  OH2 TIP3W6671       0.897  12.813  20.940  1.00  0.00      WT1  O
-ATOM    629  H1  TIP3W6671       1.234  13.577  21.489  1.00  0.00      WT1  H
-ATOM    630  H2  TIP3W6671       1.110  12.083  21.442  1.00  0.00      WT1  H
-ATOM    631  OH2 TIP3W7222       6.255   9.802   0.364  1.00  0.00      WT1  O
-ATOM    632  H1  TIP3W7222       6.954   9.121   0.671  1.00  0.00      WT1  H
-ATOM    633  H2  TIP3W7222       5.459   9.264   0.196  1.00  0.00      WT1  H
-ATOM    634  OH2 TIP3W7479       6.140   3.669   3.704  1.00  0.00      WT1  O
-ATOM    635  H1  TIP3W7479       6.732   3.837   2.949  1.00  0.00      WT1  H
-ATOM    636  H2  TIP3W7479       6.807   3.408   4.378  1.00  0.00      WT1  H
-ATOM    637  OH2 TIP3W7510       5.150  11.685  11.994  1.00  0.00      WT1  O
-ATOM    638  H1  TIP3W7510       5.312  12.641  12.020  1.00  0.00      WT1  H
-ATOM    639  H2  TIP3W7510       5.614  11.405  12.778  1.00  0.00      WT1  H
-ATOM    640  OH2 TIP3W7563       5.196  19.304  15.315  1.00  0.00      WT1  O
-ATOM    641  H1  TIP3W7563       5.227  20.213  14.942  1.00  0.00      WT1  H
-ATOM    642  H2  TIP3W7563       5.252  18.720  14.569  1.00  0.00      WT1  H
-ATOM    643  OH2 TIP3W7630       2.179  13.464   7.177  1.00  0.00      WT1  O
-ATOM    644  H1  TIP3W7630       2.719  14.061   7.737  1.00  0.00      WT1  H
-ATOM    645  H2  TIP3W7630       1.640  13.021   7.843  1.00  0.00      WT1  H
-ATOM    646  OH2 TIP3W7631       1.926  21.439  17.027  1.00  0.00      WT1  O
-ATOM    647  H1  TIP3W7631       2.672  21.817  16.545  1.00  0.00      WT1  H
-ATOM    648  H2  TIP3W7631       2.398  20.912  17.662  1.00  0.00      WT1  H
-ATOM    649  OH2 TIP3W7707       0.688   2.781   7.114  1.00  0.00      WT1  O
-ATOM    650  H1  TIP3W7707       1.488   3.190   6.703  1.00  0.00      WT1  H
-ATOM    651  H2  TIP3W7707       0.053   3.429   6.930  1.00  0.00      WT1  H
-ATOM    652  OH2 TIP3W7985       0.449   7.366   9.140  1.00  0.00      WT1  O
-ATOM    653  H1  TIP3W7985       0.202   6.479   9.095  1.00  0.00      WT1  H
-ATOM    654  H2  TIP3W7985       0.796   7.563   8.256  1.00  0.00      WT1  H
-ATOM    655  OH2 TIP3W8023       0.913  12.320   0.937  1.00  0.00      WT1  O
-ATOM    656  H1  TIP3W8023       0.623  11.700   0.268  1.00  0.00      WT1  H
-ATOM    657  H2  TIP3W8023       1.290  11.784   1.628  1.00  0.00      WT1  H
-ATOM    658  OH2 TIP3W8029       7.889  16.997  14.360  1.00  0.00      WT1  O
-ATOM    659  H1  TIP3W8029       7.935  17.181  13.358  1.00  0.00      WT1  H
-ATOM    660  H2  TIP3W8029       8.602  17.562  14.734  1.00  0.00      WT1  H
-ATOM    661  OH2 TIP3W8046       3.230  22.882  11.736  1.00  0.00      WT1  O
-ATOM    662  H1  TIP3W8046       3.601  21.950  11.670  1.00  0.00      WT1  H
-ATOM    663  H2  TIP3W8046       2.861  22.992  10.853  1.00  0.00      WT1  H
-ATOM    664  OH2 TIP3W8064       4.620  22.335   7.130  1.00  0.00      WT1  O
-ATOM    665  H1  TIP3W8064       3.754  22.591   7.590  1.00  0.00      WT1  H
-ATOM    666  H2  TIP3W8064       5.178  22.349   7.907  1.00  0.00      WT1  H
-ATOM    667  OH2 TIP3W8068       1.124  22.962  13.514  1.00  0.00      WT1  O
-ATOM    668  H1  TIP3W8068       1.837  22.901  12.860  1.00  0.00      WT1  H
-ATOM    669  H2  TIP3W8068       0.685  23.799  13.310  1.00  0.00      WT1  H
-ATOM    670  OH2 TIP3W8364       8.561  10.924  16.881  1.00  0.00      WT1  O
-ATOM    671  H1  TIP3W8364       7.916  11.188  16.202  1.00  0.00      WT1  H
-ATOM    672  H2  TIP3W8364       8.309  10.008  17.123  1.00  0.00      WT1  H
-ATOM    673  OH2 TIP3W8403       4.751  19.009   2.814  1.00  0.00      WT1  O
-ATOM    674  H1  TIP3W8403       4.754  18.978   3.760  1.00  0.00      WT1  H
-ATOM    675  H2  TIP3W8403       5.300  18.306   2.612  1.00  0.00      WT1  H
-ATOM    676  OH2 TIP3W8411       3.406   0.117  14.493  1.00  0.00      WT1  O
-ATOM    677  H1  TIP3W8411       3.348   0.244  13.546  1.00  0.00      WT1  H
-ATOM    678  H2  TIP3W8411       4.378   0.190  14.724  1.00  0.00      WT1  H
-ATOM    679  OH2 TIP3W8425       2.278   3.922   1.200  1.00  0.00      WT1  O
-ATOM    680  H1  TIP3W8425       2.701   3.392   0.560  1.00  0.00      WT1  H
-ATOM    681  H2  TIP3W8425       1.556   3.406   1.415  1.00  0.00      WT1  H
-ATOM    682  OH2 TIP3W8441       6.246  21.216  13.564  1.00  0.00      WT1  O
-ATOM    683  H1  TIP3W8441       7.127  21.533  13.794  1.00  0.00      WT1  H
-ATOM    684  H2  TIP3W8441       5.802  22.075  13.455  1.00  0.00      WT1  H
-ATOM    685  OH2 TIP3W8466       5.348  15.459   5.988  1.00  0.00      WT1  O
-ATOM    686  H1  TIP3W8466       4.942  16.211   6.465  1.00  0.00      WT1  H
-ATOM    687  H2  TIP3W8466       4.964  14.679   6.422  1.00  0.00      WT1  H
-ATOM    688  OH2 TIP3W8468       1.312  13.577  13.829  1.00  0.00      WT1  O
-ATOM    689  H1  TIP3W8468       1.594  13.350  12.963  1.00  0.00      WT1  H
-ATOM    690  H2  TIP3W8468       0.905  14.443  13.634  1.00  0.00      WT1  H
-ATOM    691  OH2 TIP3W8491      10.395  21.375  22.397  1.00  0.00      WT1  O
-ATOM    692  H1  TIP3W8491      10.900  20.680  22.794  1.00  0.00      WT1  H
-ATOM    693  H2  TIP3W8491      10.682  22.154  22.828  1.00  0.00      WT1  H
-ATOM    694  OH2 TIP3W8528       6.013  16.085   3.326  1.00  0.00      WT1  O
-ATOM    695  H1  TIP3W8528       6.016  16.035   4.292  1.00  0.00      WT1  H
-ATOM    696  H2  TIP3W8528       5.249  15.516   3.046  1.00  0.00      WT1  H
-ATOM    697  OH2 TIP3W8534       2.184  22.110   9.500  1.00  0.00      WT1  O
-ATOM    698  H1  TIP3W8534       1.913  21.297   9.998  1.00  0.00      WT1  H
-ATOM    699  H2  TIP3W8534       1.389  22.233   8.964  1.00  0.00      WT1  H
-ATOM    700  OH2 TIP3W8536       3.207  13.979  17.772  1.00  0.00      WT1  O
-ATOM    701  H1  TIP3W8536       3.947  14.082  18.373  1.00  0.00      WT1  H
-ATOM    702  H2  TIP3W8536       2.585  14.685  17.921  1.00  0.00      WT1  H
-ATOM    703  OH2 TIP3W8548      13.639  16.098   5.269  1.00  0.00      WT1  O
-ATOM    704  H1  TIP3W8548      14.099  15.394   4.872  1.00  0.00      WT1  H
-ATOM    705  H2  TIP3W8548      12.755  15.724   5.343  1.00  0.00      WT1  H
-ATOM    706  OH2 TIP3W8556       1.981  16.635  18.663  1.00  0.00      WT1  O
-ATOM    707  H1  TIP3W8556       1.921  17.181  19.529  1.00  0.00      WT1  H
-ATOM    708  H2  TIP3W8556       2.656  17.117  18.156  1.00  0.00      WT1  H
-ATOM    709  OH2 TIP3W8760      13.457  20.491   6.545  1.00  0.00      WT1  O
-ATOM    710  H1  TIP3W8760      13.544  19.713   6.959  1.00  0.00      WT1  H
-ATOM    711  H2  TIP3W8760      13.199  20.170   5.601  1.00  0.00      WT1  H
-ATOM    712  OH2 TIP3W8780       3.438   8.099   0.316  1.00  0.00      WT1  O
-ATOM    713  H1  TIP3W8780       2.547   7.847   0.577  1.00  0.00      WT1  H
-ATOM    714  H2  TIP3W8780       3.889   7.775   1.093  1.00  0.00      WT1  H
-ATOM    715  OH2 TIP3W8801       9.016  15.690   9.485  1.00  0.00      WT1  O
-ATOM    716  H1  TIP3W8801       9.158  14.769   9.701  1.00  0.00      WT1  H
-ATOM    717  H2  TIP3W8801       8.537  15.554   8.652  1.00  0.00      WT1  H
-ATOM    718  OH2 TIP3W8822       1.562   6.536  12.239  1.00  0.00      WT1  O
-ATOM    719  H1  TIP3W8822       0.960   7.250  12.049  1.00  0.00      WT1  H
-ATOM    720  H2  TIP3W8822       1.197   5.827  11.553  1.00  0.00      WT1  H
-ATOM    721  OH2 TIP3W8829       1.314   9.385   7.173  1.00  0.00      WT1  O
-ATOM    722  H1  TIP3W8829       1.333   8.706   6.444  1.00  0.00      WT1  H
-ATOM    723  H2  TIP3W8829       2.056   9.953   6.980  1.00  0.00      WT1  H
-ATOM    724  OH2 TIP3W8843       7.572   0.420   3.478  1.00  0.00      WT1  O
-ATOM    725  H1  TIP3W8843       7.636   0.339   2.503  1.00  0.00      WT1  H
-ATOM    726  H2  TIP3W8843       6.628   0.234   3.530  1.00  0.00      WT1  H
-ATOM    727  OH2 TIP3W8845       1.133   7.080   5.078  1.00  0.00      WT1  O
-ATOM    728  H1  TIP3W8845       1.201   7.102   4.137  1.00  0.00      WT1  H
-ATOM    729  H2  TIP3W8845       0.358   6.549   5.302  1.00  0.00      WT1  H
-ATOM    730  OH2 TIP3W8865      11.515  22.342   4.827  1.00  0.00      WT1  O
-ATOM    731  H1  TIP3W8865      10.875  21.911   4.185  1.00  0.00      WT1  H
-ATOM    732  H2  TIP3W8865      11.205  21.919   5.694  1.00  0.00      WT1  H
-ATOM    733  OH2 TIP3W8869       5.279   5.755  11.457  1.00  0.00      WT1  O
-ATOM    734  H1  TIP3W8869       4.504   5.333  10.967  1.00  0.00      WT1  H
-ATOM    735  H2  TIP3W8869       5.564   4.986  12.019  1.00  0.00      WT1  H
-ATOM    736  OH2 TIP3W8887       8.890  21.041  16.070  1.00  0.00      WT1  O
-ATOM    737  H1  TIP3W8887       8.698  21.572  15.300  1.00  0.00      WT1  H
-ATOM    738  H2  TIP3W8887       9.800  21.340  16.244  1.00  0.00      WT1  H
-ATOM    739  OH2 TIP3W8895       6.000  11.283  22.324  1.00  0.00      WT1  O
-ATOM    740  H1  TIP3W8895       5.866  12.057  22.939  1.00  0.00      WT1  H
-ATOM    741  H2  TIP3W8895       5.863  11.634  21.452  1.00  0.00      WT1  H
-ATOM    742  OH2 TIP3W8905       7.834  14.408   7.527  1.00  0.00      WT1  O
-ATOM    743  H1  TIP3W8905       7.105  14.717   6.993  1.00  0.00      WT1  H
-ATOM    744  H2  TIP3W8905       8.194  13.714   6.926  1.00  0.00      WT1  H
-ATOM    745  OH2 TIP3W8931       5.667  11.812  19.542  1.00  0.00      WT1  O
-ATOM    746  H1  TIP3W8931       5.647  12.743  19.497  1.00  0.00      WT1  H
-ATOM    747  H2  TIP3W8931       5.889  11.629  18.618  1.00  0.00      WT1  H
-ATOM    748  OH2 TIP3W8932      12.997  18.576  15.207  1.00  0.00      WT1  O
-ATOM    749  H1  TIP3W8932      12.617  19.193  14.493  1.00  0.00      WT1  H
-ATOM    750  H2  TIP3W8932      13.582  19.163  15.737  1.00  0.00      WT1  H
-ATOM    751  OH2 TIP3W8935       0.675  11.574  10.952  1.00  0.00      WT1  O
-ATOM    752  H1  TIP3W8935       1.597  11.546  10.574  1.00  0.00      WT1  H
-ATOM    753  H2  TIP3W8935       0.265  12.150  10.339  1.00  0.00      WT1  H
-ATOM    754  OH2 TIP3W8949       8.782  17.187   2.362  1.00  0.00      WT1  O
-ATOM    755  H1  TIP3W8949       8.004  16.786   2.797  1.00  0.00      WT1  H
-ATOM    756  H2  TIP3W8949       9.140  16.422   1.970  1.00  0.00      WT1  H
-ATOM    757  OH2 TIP3W8956       2.113   6.516  21.893  1.00  0.00      WT1  O
-ATOM    758  H1  TIP3W8956       2.170   5.576  22.160  1.00  0.00      WT1  H
-ATOM    759  H2  TIP3W8956       2.446   6.949  22.707  1.00  0.00      WT1  H
-ATOM    760  OH2 TIP3W8977       2.583  16.123  12.046  1.00  0.00      WT1  O
-ATOM    761  H1  TIP3W8977       3.491  16.508  12.059  1.00  0.00      WT1  H
-ATOM    762  H2  TIP3W8977       2.312  16.312  12.887  1.00  0.00      WT1  H
-ATOM    763  OH2 TIP3W8988       2.246  20.883   4.995  1.00  0.00      WT1  O
-ATOM    764  H1  TIP3W8988       1.611  20.097   4.885  1.00  0.00      WT1  H
-ATOM    765  H2  TIP3W8988       3.079  20.473   5.195  1.00  0.00      WT1  H
-ATOM    766  OH2 TIP3W9082       8.156  17.564  11.520  1.00  0.00      WT1  O
-ATOM    767  H1  TIP3W9082       8.355  18.345  10.921  1.00  0.00      WT1  H
-ATOM    768  H2  TIP3W9082       8.334  16.820  10.874  1.00  0.00      WT1  H
-ATOM    769  OH2 TIP3W9096       2.915  14.197   3.393  1.00  0.00      WT1  O
-ATOM    770  H1  TIP3W9096       2.155  14.414   3.916  1.00  0.00      WT1  H
-ATOM    771  H2  TIP3W9096       2.719  13.333   3.011  1.00  0.00      WT1  H
-ATOM    772  OH2 TIP3W9226       8.578   0.832   6.351  1.00  0.00      WT1  O
-ATOM    773  H1  TIP3W9226       7.928   0.530   5.693  1.00  0.00      WT1  H
-ATOM    774  H2  TIP3W9226       8.563   1.801   6.335  1.00  0.00      WT1  H
-ATOM    775  OH2 TIP3W9241       7.287  10.172  13.815  1.00  0.00      WT1  O
-ATOM    776  H1  TIP3W9241       6.631   9.473  14.077  1.00  0.00      WT1  H
-ATOM    777  H2  TIP3W9241       8.119   9.669  13.852  1.00  0.00      WT1  H
-ATOM    778  OH2 TIP3W9250       3.347  10.487  19.814  1.00  0.00      WT1  O
-ATOM    779  H1  TIP3W9250       2.792  10.955  19.188  1.00  0.00      WT1  H
-ATOM    780  H2  TIP3W9250       4.264  10.639  19.456  1.00  0.00      WT1  H
-END
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
deleted file mode 100644
index 019911c19b..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
-    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
deleted file mode 100644
index 274d8aeb11..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt
+++ /dev/null
@@ -1,16 +0,0 @@
-import "spce.lt"
-
-wat = new SPCE [260]
-
-
-
-
-
-
-
-# Open up the PDB file to count the number of water molecules inside.  (Or just
-# divide the number of atoms by 3). Put that in between the brackets ("[260]")
-#
-# The command above does not set the positions of the atoms.
-# So they will have to be loaded later from a PDB or an XYZ file.
-# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt")
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
deleted file mode 100644
index 4d8af42b5d..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt
+++ /dev/null
@@ -1,48 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeSPCE
-minimize 1.0e-3 1.0e-5 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
deleted file mode 100644
index d039a5370f..0000000000
--- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt
+++ /dev/null
@@ -1,61 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, or run it using ./README_sh.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-# Note: If you are reading the data file created by run.in.npt, 
-#       then you should not need to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings.
-# (It is incompatible with "minimize".)
-
-unfix         fShakeSPCE
-minimize 1.0e-5 1.0e-7 100000 400000
-
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-
-include       system.in.settings
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-
-run		10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_AMBER/WARNING.TXT b/tools/moltemplate/examples/force_field_AMBER/WARNING.TXT
deleted file mode 100644
index 9d6d0e1b35..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/WARNING.TXT
+++ /dev/null
@@ -1,54 +0,0 @@
-# -------- WARNING: --------
-
-This directory contains some examples of all-atom simulations using the GAFF
-force field, prepared using moltemplate.
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that simulations
-prepared using moltemplate will reproduce the behavior of AmberTools/AMBER.
-
-# -------- REQUEST FOR HELP: --------
-
-If you notice a problem with these examples, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2013-12-01)
-
-
---- Charge ---
-
-Some force-fields (such as OPLSAA) can assign charge based on atom type.
-But AMBER simulations, charge is usually assigned using AmberTools which
-typically estimates partial charges using quantum chemistry.
-
-You must assign partial charges to each atom or LAMMPS will crash
-when it discovers your system has no charged particles.
-(To disable this, change the pair_style to lj/cut or something similar.)
-
-You have to assign charge manually, just as you would for an ordinary molecule.
-
-(For example, charges are explicitly assigned to each atom in these files:
- waterTIP3P+isobutane/moltemplate_files/isobutane.lt
- hexadecane/moltemplate_files/ch2group.lt
- hexadecane/moltemplate_files/ch3group.lt)
-
-(How you do this is up to you.  In these examples, I obtained
-partial charges from the OPLSAA parameter file located here:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm)
-
---- Improper angles ---
-
-I am also uncertain whether the improper angle interactions generated by 
-moltemplate are equivalent to those generated by AmberTools.  (I think they are,
-but I am worried that I might have listed the atom types in the wrong order.)
-
---- Bloated lammps input scripts ---
-
-LAMMPS input scripts prepared using moltemplate contain the entire contents 
-of the GAFF force-field, even when simulating small systems with just a few
-atom types.
-
-This is harmless, but if you want to get rid of this extra information,
-follow the README instructions in the "optional_cleanup" directories.
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT b/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT
deleted file mode 100644
index ba0f5e6f45..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/README.TXT
+++ /dev/null
@@ -1,10 +0,0 @@
-This example shows how to build a box of benzene molecules using the
-AMBER/GAFF force-field.
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh
deleted file mode 100755
index 9f923a6c7e..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh
deleted file mode 100755
index c2db73b457..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/README_setup.sh
+++ /dev/null
@@ -1,26 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in GAFF which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
deleted file mode 100644
index 26ef1d5358..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,51 +0,0 @@
-
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in "src/moltemplate_force_fields".
-# Excerpt:
-#
-# @atom:ca    # Sp2 C in pure aromatic systems
-# @atom:ha    # H bonded to aromatic carbon
-#
-# I looked up the charge of each atom using the OPLSAA parameters
-# from the "oplsaa.prm" file distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# ---------------------------------------------------------------
-# This is NOT how AmberTools assigns charge, and it will NOT
-# reproduce the behavior of AMBER force-fields.
-
-
-Benzene inherits GAFF {
-
-  # atomID   molID  atomType  charge      X       Y      Z
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:ca  -0.115     5.274   1.999  -8.568
-    $atom:C2  $mol @atom:ca  -0.115     6.627   2.018  -8.209
-    $atom:C3  $mol @atom:ca  -0.115     7.366   0.829  -8.202
-    $atom:C4  $mol @atom:ca  -0.115     6.752  -0.379  -8.554
-    $atom:C5  $mol @atom:ca  -0.115     5.399  -0.398  -8.912
-    $atom:C6  $mol @atom:ca  -0.115     4.660   0.791  -8.919
-    $atom:H11  $mol @atom:ha  0.115     4.704   2.916  -8.573
-    $atom:H21  $mol @atom:ha  0.115     7.101   2.950  -7.938
-    $atom:H31  $mol @atom:ha  0.115     8.410   0.844  -7.926
-    $atom:H41  $mol @atom:ha  0.115     7.322  -1.296  -8.548
-    $atom:H51  $mol @atom:ha  0.115     4.925  -1.330  -9.183
-    $atom:H61  $mol @atom:ha  0.115     3.616   0.776  -9.196
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-} # Benzene
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt
deleted file mode 100644
index 002c538dad..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,14 +0,0 @@
-import "benzene.lt"  # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  64.00  xlo xhi
-   0.0  64.00  ylo yhi
-   0.0  64.00  zlo zhi
-}
-
-benzenes  = new Benzene [8].move(8,0,0)
-                        [8].move(0,8,0)
-                        [8].move(0,0,8)
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh
deleted file mode 100755
index 3251991775..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,63 +0,0 @@
-  # MOST USERS CAN IGNORE THIS FILE
-  #
-  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
-  # which are created by moltemplate.sh contain a lot of irrelevant information,
-  # such as definition of parameters for atom types not present in the current
-  # system.  This extra information takes up about 1 MB.
-  #
-  # This appears to be harmless.
-  # (Loading this extra information does not seem to slow down LAMMPS.)
-  #
-  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
-  #
-  # However if you want to eliminate this junk from these files
-  # For now, we can strip this out using ltemplify.py to build a new .lt file.
-  #
-  # NOTE: If you decide to use this script, it was meant to be run it from 
-  # the parent directory (../)  (If you run it from somewhere else, be sure to
-  # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.)
-  #
-  # I suggest you do this in a temporary_directory
-
-  PATH_TO_DATA_FILE="."
-
-  pushd "$PATH_TO_DATA_FILE"
-
-  mkdir new_lt_file
-  cd new_lt_file/
-
-  # now run ltemplify.py
-
-  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
-
-  # This creates a new .LT file named "system.lt" in the local directory.
-
-  # The ltemplify.py script also does not copy the boundary dimensions.
-  # We must do this manually.
-  # If you did NOT throw away the "Data Boundary" file usually located in
-  # "moltemplate_files/output_ttree/Data Boundary"
-  # then you can copy that information from this file into system.lt
-
-  PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree"
-
-  echo "write_once(\"Data Boundary\") {" >> system.lt
-  cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-
-  # Now, run moltemplate on this new .LT file.
-  moltemplate.sh system.lt
-  # This will create: "system.data" "system.in.init" "system.in.settings."
-
-  # That's it.  The new "system.data" and system.in.* files should
-  # be ready to run in LAMMPS.
-
-  # Now copy the system.data and system.in.* files to the place where
-  # you plan to run LAMMPS
-  mv -f system.data system.in.* ../
-  cd ../
-
-  # Now delete all of the temporary files we generated
-  rm -rf new_lt_file/
-  popd
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt
deleted file mode 100644
index b2ee94440a..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.npt
+++ /dev/null
@@ -1,72 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-thermo          100
-dump            1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "---------------------------------------------------------------------------"
-
-
-fix 1 all momentum 100 linear 0 0 0
-fix fxlan all langevin  1000.0 1000.0  5000.0  123456  # temp: 1000 K
-fix fxnve all nve  
-
-run 20000
-unfix fxlan
-unfix fxnve
-
-
-
-print "---------------------------------------------------------------------------"
-print "Optional: use short high pressure run to get rid of small bubbles."
-print "          (In case there are any.  I'm not certain there are."
-print "           Later we will restore ordinary pressure.)"
-print "---------------------------------------------------------------------------"
-fix fxlan all langevin  298.0 298.0  5000  123456  # temp: 298 K
-fix fxnph all nph  iso 500.0 500.0 1000.0   # pressure: 500 barr
-
-run 80000
-unfix fxlan
-unfix fxnph
-
-
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-# temperature: 298 K, pressure: 1 barr
-fix             fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-#thermo_modify  flush yes
-
-run             5000000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt
deleted file mode 100644
index 3901723ddd..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/benzene/run.in.nvt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT
deleted file mode 100644
index b02f184dde..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README.TXT
+++ /dev/null
@@ -1,13 +0,0 @@
-This example shows how to simulate a mixture of ethylene and benzene
-using the AMBER/GAFF force field.
-
-As of 2016-11-21, this code has not been tested for accuracy.
-(See the WARNING.TXT file.)
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh
deleted file mode 100755
index 9f923a6c7e..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh
deleted file mode 100755
index 0e2a17d9b9..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_setup.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in GAFF which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg
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diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
deleted file mode 100644
index 47b1505c58..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,47 +0,0 @@
-
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in "src/moltemplate_force_fields".
-# It contains definitions of the atoms "ca", "ha", as well as the bonded
-# and non-bonded interactions between them (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-Benzene inherits GAFF {
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:ca   0.115    5.274   1.999  -8.568
-    $atom:C2  $mol @atom:ca   0.115    6.627   2.018  -8.209
-    $atom:C3  $mol @atom:ca   0.115    7.366   0.829  -8.202
-    $atom:C4  $mol @atom:ca   0.115    6.752  -0.379  -8.554
-    $atom:C5  $mol @atom:ca   0.115    5.399  -0.398  -8.912
-    $atom:C6  $mol @atom:ca   0.115    4.660   0.791  -8.919
-    $atom:H11  $mol @atom:ha  -0.115    4.704   2.916  -8.573
-    $atom:H21  $mol @atom:ha  -0.115    7.101   2.950  -7.938
-    $atom:H31  $mol @atom:ha  -0.115    8.410   0.844  -7.926
-    $atom:H41  $mol @atom:ha  -0.115    7.322  -1.296  -8.548
-    $atom:H51  $mol @atom:ha  -0.115    4.925  -1.330  -9.183
-    $atom:H61  $mol @atom:ha  -0.115    3.616   0.776  -9.196
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-} # Benzene
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
deleted file mode 100644
index 8493a39f6c..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm
+++ /dev/null
@@ -1,94 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newtonâ€like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
deleted file mode 100644
index cad6ea4a8d..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,38 +0,0 @@
-
-import "gaff.lt"
-
-# The "gaff.lt" file is usually located in "src/moltemplate_force_fields".
-# It contains definitions of the atoms "c2", "hc", as well as the bonded
-# and non-bonded interactions between them (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-
-Ethylene inherits GAFF {
-
-  # atom-id  mol-id  atom-type charge      X         Y        Z
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:c2  -0.23  -0.6695    0.000000  0.000000
-    $atom:C2  $mol @atom:c2  -0.23   0.6695    0.000000  0.000000
-    $atom:H11 $mol @atom:hc  0.115  -1.234217 -0.854458  0.000000
-    $atom:H12 $mol @atom:hc  0.115  -1.234217  0.854458  0.000000
-    $atom:H21 $mol @atom:hc  0.115   1.234217 -0.854458  0.000000
-    $atom:H22 $mol @atom:hc  0.115   1.234217  0.854458  0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-} # Ethylene
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
deleted file mode 100644
index f9984a1bb8..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-import "benzene.lt"   # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  80.00  xlo xhi
-   0.0  80.00  ylo yhi
-   0.0  80.00  zlo zhi
-}
-
-# Create 1000 ethylenes and 500 benzenes
-
-ethylenes = new Ethylene[10].move(8.0, 0, 0)
-                        [10].move(0, 8.0, 0)
-                        [10].move(0, 0, 8.0)
-
-benzenes  = new Benzene[10].move(8.0, 0, 0)
-                       [10].move(0, 8.0, 0)
-                       [5].move(0, 0, 16.0)
-
-# Now shift the positions of all of the benzene molecules, 
-# to reduce the chance that they overlap with the ethylene molecules.
-
-benzenes[*][*][*].move(4.0, 4.0, 4.0)
-
-# Note: There is also an example in the OPLSAA directory which shows how to
-#       generate the coordinates using PACKMOL.  That allows us to omit all of
-#       the coordinates and .move() commands.  (This works with AMBER/GAFF too.)
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh
deleted file mode 100755
index 3251991775..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,63 +0,0 @@
-  # MOST USERS CAN IGNORE THIS FILE
-  #
-  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
-  # which are created by moltemplate.sh contain a lot of irrelevant information,
-  # such as definition of parameters for atom types not present in the current
-  # system.  This extra information takes up about 1 MB.
-  #
-  # This appears to be harmless.
-  # (Loading this extra information does not seem to slow down LAMMPS.)
-  #
-  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
-  #
-  # However if you want to eliminate this junk from these files
-  # For now, we can strip this out using ltemplify.py to build a new .lt file.
-  #
-  # NOTE: If you decide to use this script, it was meant to be run it from 
-  # the parent directory (../)  (If you run it from somewhere else, be sure to
-  # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.)
-  #
-  # I suggest you do this in a temporary_directory
-
-  PATH_TO_DATA_FILE="."
-
-  pushd "$PATH_TO_DATA_FILE"
-
-  mkdir new_lt_file
-  cd new_lt_file/
-
-  # now run ltemplify.py
-
-  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
-
-  # This creates a new .LT file named "system.lt" in the local directory.
-
-  # The ltemplify.py script also does not copy the boundary dimensions.
-  # We must do this manually.
-  # If you did NOT throw away the "Data Boundary" file usually located in
-  # "moltemplate_files/output_ttree/Data Boundary"
-  # then you can copy that information from this file into system.lt
-
-  PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree"
-
-  echo "write_once(\"Data Boundary\") {" >> system.lt
-  cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-
-  # Now, run moltemplate on this new .LT file.
-  moltemplate.sh system.lt
-  # This will create: "system.data" "system.in.init" "system.in.settings."
-
-  # That's it.  The new "system.data" and system.in.* files should
-  # be ready to run in LAMMPS.
-
-  # Now copy the system.data and system.in.* files to the place where
-  # you plan to run LAMMPS
-  mv -f system.data system.in.* ../
-  cd ../
-
-  # Now delete all of the temporary files we generated
-  rm -rf new_lt_file/
-  popd
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt
deleted file mode 100644
index 9e529624d5..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.npt
+++ /dev/null
@@ -1,53 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt
deleted file mode 100644
index 15283ff82b..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/ethylene+benzene/run.in.nvt
+++ /dev/null
@@ -1,46 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT
deleted file mode 100644
index a3f011167d..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README.TXT
+++ /dev/null
@@ -1,44 +0,0 @@
-This example is a simple simulation of 288 hexadecane molecules in a box at
-room temperature and atmospheric pressure.  Please read the WARNING.TXT file.
-
--------- REQUIREMENTS: ---------
-This example requires building LAMMPS with the "USER-MISC" package.
-(because it uses dihedral_style fourier)
-To do this, type "make yes-user-misc" before compiling LAMMPS.
-http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files:
-
-step 1) to setup the LAMMPS input files, run this file:
-README_setup.sh
-
-      (Currently there is a bug which makes this step slow.
-       I'll fix it later -Andrew 2013-10-15.)
-
-step 2) to run LAMMPS, follow the instructions in this file:
-README_run.sh
-
------------- NOTE: There are two versions of this example. ----------------
-
-Both examples use the same force-field parameters.
-
-1)
-In this version, the force-field parameters are loaded from the "gaff.lt" file
-(located in the "src/moltemplate_force_fields/" subdirectory).
-This frees the user from the drudgery of manually specifying all of these
-force-field details for every molecule.  (However, the user must be careful
-to choose @atom-type names which match AMBER GAFF conventions,
-such as the "c3" and "h1" atoms, in this example.)
-
-2)
-Alternately, there is another "hexadecane" example in the "all_atom_examples"
-directory.  In that example, force-field parameters are loaded from a file
-named "alkanes.lt" (instead of "gaff.lt").  The "alkanes.lt" file contains 
-only the excerpts from "gaff.lt" which are relevant to the hydrocarbon
-molcules used in that example.  ("gaff.lt" contains parameters for most
-small organic molecules, not just hydrocarbons.)
-In this way, by editing "alkanes.lt", the user can manually control all of the
-force-field details in the simulation.  (Without feeling as though they are 
-relying on some kind of mysterious "black box" to do it for them.)
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh
deleted file mode 100755
index 9f923a6c7e..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh
deleted file mode 100755
index c2db73b457..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,26 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in GAFF which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT b/tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT
deleted file mode 100644
index def26ba765..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/WARNING.TXT
+++ /dev/null
@@ -1,16 +0,0 @@
-# -------- WARNING: --------
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules, 
-(or even of hexadecane molecules simulated using AMBER, which should
- be using the same force-field).
-
-# -------- REQUEST FOR HELP: --------
-
-However, if you notice a problem with this example, please report it.
-I confess I do not have a lot of experience running all-atom simulations.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2013-10-16)
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index 69978eecae..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,59 +0,0 @@
-
-import "gaff.lt"    # <-- defines the "GAFF" force field
-
-
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "c3", "hc", as well as the force-field
-# parameters for bonded and non-bonded interactions between them 
-# (and many other atoms).
-
-# Atom charges were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-
-
-CH2 inherits GAFF {
-
-  # atom-id  mol-id atom-type  charge    x        y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.120  0.000  0.000             0.000
-    $atom:H1 $mol:... @atom:hc  0.060  0.000  0.63104384422426  0.892430762954
-    $atom:H2 $mol:... @atom:hc  0.060  0.000  0.63104384422426 -0.892430762954
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH2 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-} # CH2
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index ef431f8d75..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,65 +0,0 @@
-import "gaff.lt"    # <-- defines the "GAFF" force field
-
-
-# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is 
-# distributed with moltemplate. See the "Installation" section in the manual.)
-# It contains definitions of the atoms "c3", "hc", as well as the force-field
-# parameters for bonded and non-bonded interactions between them 
-# (and many other atoms).
-#
-# Moltemplate is only a simple text manipulation tool.  It cannot
-# calculate atomic charge using quantom chemistry methods.
-# Atom charges for this example were taken from the OPLSAA force field file:
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# However, normally simulations in AMBER are assigned charges using the
-# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools.
-
-
-CH3 inherits GAFF {
-
-  # atom-id  mol-id atom-type  charge     x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:c3 -0.180   0.000000     0.000000          0.000000
-    $atom:H1 $mol:... @atom:hc  0.060   0.000000   0.6310438442242609 0.8924307629540046
-    $atom:H2 $mol:... @atom:hc  0.060   0.000000   0.6310438442242609 -0.8924307629540046
-    $atom:H3 $mol:... @atom:hc  0.060  -0.8924307629540046 -0.6310438442242609 0.000000
-  }
-
-  #  Note: The "..." in "$mol:..." tells moltemplate that this molecule may
-  #        be a part of a larger molecule, and (if so) to use the larger
-  #        parent object's molecule id number as it's own.
-  #        The CH3 group is part of the Hexadecane molecule.
-
-  # Now specify which pairs of atoms are bonded:
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-} # CH3
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
deleted file mode 100644
index d28502f486..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt
+++ /dev/null
@@ -1,89 +0,0 @@
-# This example looks complicated because I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-#
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "gaff.lt"     # load the "GAFF" force-field information
-import "ch2group.lt"      # load the definition of the "CH2" object
-import "ch3group.lt"      # load the definition of the "CH3" object
-
-
-
-Hexadecane inherits GAFF {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-
-  # Now create an array of 16 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
-
-  #   Each monomer is rotated 180 degrees with respect to the previous
-  #   monomer, and then moved 1.2533223 Angstroms down the X axis.
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-  # (Note: Alternately, instead of deleting the CH2 groups at each end, you
-  #  could modify them by adding an extra hydrogen atom to those carbons.)
-
-  delete monomers[0]
-  delete monomers[15]
-  monomers[0] = new CH3
-  monomers[15] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
-
-  # Note: 18.7998345 = (16-1) * 1.2533223
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9  $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-  }
-
-} # Hexadecane
-
-
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-#
-#   1.2533223 = DeltaXc   = how far each CH2 group is shifted along 
-#                           the X axis (in Angstoms).
-#   0.4431163 = DeltaYc/2 = lateral displacement of carbons away
-#                           from the central axis.  (See below.)
-#
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt
deleted file mode 100644
index 4e0cfaec69..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,18 +0,0 @@
-import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-molecules = new Hexadecane [12].move(0, 0, 5.2)
-                           [12].move(0, 5.2, 0)
-                           [2].move(31.2, 0, 0)
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
deleted file mode 100755
index 3251991775..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh
+++ /dev/null
@@ -1,63 +0,0 @@
-  # MOST USERS CAN IGNORE THIS FILE
-  #
-  # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file
-  # which are created by moltemplate.sh contain a lot of irrelevant information,
-  # such as definition of parameters for atom types not present in the current
-  # system.  This extra information takes up about 1 MB.
-  #
-  # This appears to be harmless.
-  # (Loading this extra information does not seem to slow down LAMMPS.)
-  #
-  # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK ---------
-  #
-  # However if you want to eliminate this junk from these files
-  # For now, we can strip this out using ltemplify.py to build a new .lt file.
-  #
-  # NOTE: If you decide to use this script, it was meant to be run it from 
-  # the parent directory (../)  (If you run it from somewhere else, be sure to
-  # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.)
-  #
-  # I suggest you do this in a temporary_directory
-
-  PATH_TO_DATA_FILE="."
-
-  pushd "$PATH_TO_DATA_FILE"
-
-  mkdir new_lt_file
-  cd new_lt_file/
-
-  # now run ltemplify.py
-
-  ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt
-
-  # This creates a new .LT file named "system.lt" in the local directory.
-
-  # The ltemplify.py script also does not copy the boundary dimensions.
-  # We must do this manually.
-  # If you did NOT throw away the "Data Boundary" file usually located in
-  # "moltemplate_files/output_ttree/Data Boundary"
-  # then you can copy that information from this file into system.lt
-
-  PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree"
-
-  echo "write_once(\"Data Boundary\") {" >> system.lt
-  cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-
-  # Now, run moltemplate on this new .LT file.
-  moltemplate.sh system.lt
-  # This will create: "system.data" "system.in.init" "system.in.settings."
-
-  # That's it.  The new "system.data" and system.in.* files should
-  # be ready to run in LAMMPS.
-
-  # Now copy the system.data and system.in.* files to the place where
-  # you plan to run LAMMPS
-  mv -f system.data system.in.* ../
-  cd ../
-
-  # Now delete all of the temporary files we generated
-  rm -rf new_lt_file/
-  popd
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt
deleted file mode 100644
index a1b9345229..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.npt
+++ /dev/null
@@ -1,86 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo          50
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             4000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             50000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.  We do that here:
-# We begin the simulation at 100 barr (a relatively low pressure), and
-# slowly decrease it to 1 barr, maintianing the temperature at 300K.
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             100000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt
deleted file mode 100644
index 0bb7699896..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/hexadecane/run.in.nvt
+++ /dev/null
@@ -1,43 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
-thermo          100
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
deleted file mode 100644
index 6ec463efab..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT
+++ /dev/null
@@ -1,41 +0,0 @@
-The simulation consists of a mixture of isobutane and water.
-Over time (less than 1 ns), the two molecules phase-separate.
-
-The GAFF parameters are applied only to the isobutane molecule.
-(The water molecule parameters are defined explicitly in
- src/moltemplate_force_fields/tip3p_2004.lt)
-
-WARNING: THIS IS A PRELIMINARY EXAMPLE WHICH USES AMBER'S GAFF FORCE FIELD.
-         AS OF 2014-4-19, these features have not been tested.
-         THE ABILITY TO DETECT AND ASSIGN GAFF FORCE FIELD PARAMETERS
-         MOLECULES ACCORDING TO ATOM TYPE IS AN EXPERIMENTAL FEATURE
-         AND CURRENTLY PROBABLY HAS BUGS (IN THE DIHEDRALS AND IMPROPERS).
-         PLEASE REPORT BUGS AND/OR SEND CORRECTIONS.  -A 2014-4-19
-
------------------ CHARGE ----------------------
-
-NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE.
-      In this example, atom charges were taken from the OPLSAA force field file:
-      http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-      This is not the charge in AMBER simunlations is typically assigned.
-      (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3"
-       methods using AmberTools (which are not available in moltemplate).
-       http://ambermd.org/doc6/html/AMBER-sh-19.4.html
-       http://ambermd.org/tutorials/basic/tutorial4b/)
-
-
--------- REQUIREMENTS: ---------
-
-  This example requires building LAMMPS with the "USER-MISC" package.
-  (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-   To do this, type "make yes-user-misc" before compiling LAMMPS.
-  http://lammps.sandia.gov/doc/Section_start.html#start_3
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
deleted file mode 100755
index 9f923a6c7e..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh
+++ /dev/null
@@ -1,39 +0,0 @@
-# --- Running LAMMPS ---
-# -------- REQUIREMENTS: ---------
-# 1) This example requires building LAMMPS with the "USER-MISC" package.
-#    (because it makes use of "gaff.lt" which uses dihedral_style fourier)
-#    To do this, type "make yes-user-misc" before compiling LAMMPS.
-#   http://lammps.sandia.gov/doc/Section_start.html#start_3
-# -------- PREREQUISITES: --------
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
deleted file mode 100755
index c2db73b457..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh
+++ /dev/null
@@ -1,26 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  #rm -rf output_ttree/
-
-cd ../
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in GAFF which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg
deleted file mode 100644
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e633fT?UU_Fz7<^za-HCxC1|ieZ;6t system.lt
-
-  # This creates a new .LT file named "system.lt" in the local directory.
-
-  # The ltemplify.py script also does not copy the boundary dimensions.
-  # We must do this manually.
-  # If you did NOT throw away the "Data Boundary" file usually located in
-  # "moltemplate_files/output_ttree/Data Boundary"
-  # then you can copy that information from this file into system.lt
-
-  PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree"
-
-  echo "write_once(\"Data Boundary\") {" >> system.lt
-  cat "$PATH_TO_OUTPUT_TTREE/Data Boundary" >> system.lt
-  echo "}" >> system.lt
-  echo "" >> system.lt
-
-  # Now, run moltemplate on this new .LT file.
-  moltemplate.sh system.lt
-  # This will create: "system.data" "system.in.init" "system.in.settings."
-
-  # That's it.  The new "system.data" and system.in.* files should
-  # be ready to run in LAMMPS.
-
-  # Now copy the system.data and system.in.* files to the place where
-  # you plan to run LAMMPS
-  mv -f system.data system.in.* ../
-  cd ../
-
-  # Now delete all of the temporary files we generated
-  rm -rf new_lt_file/
-  popd
-
diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
deleted file mode 100644
index b4e4078891..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt
+++ /dev/null
@@ -1,44 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeTIP3P was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeTIP3P
-minimize 1.0e-4 1.0e-6 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeTIP3P again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             40000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
deleted file mode 100644
index 602b8c3295..0000000000
--- a/tools/moltemplate/examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt
+++ /dev/null
@@ -1,52 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# COMMENTING OUT MINIMIZATION STEPS:
-# If you are reading the coordinates generated by the NPT run
-# then you should not need to minimize the system beforehand.
-# -- minimization protocol --
-## ("fix shake" is incompatible with "minimize".)
-#unfix         fShakeTIP3P
-#minimize 1.0e-4 1.0e-6 100000 400000
-## Now read "system.in.settings" in order to redefine fShakeTIP3P again:
-#include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT b/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT
deleted file mode 100644
index 0d8c8e0308..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/WARNING.TXT
+++ /dev/null
@@ -1,28 +0,0 @@
-# -------- WARNING: --------
-
-This directory contains some examples of all-atom simulations using the OPLSAA
-force field.
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that simulations
-prepared using moltemplate will reproduce the behavior of other MD codes.
-
-# -------- REQUEST FOR HELP: --------
-
-If you notice a problem with these examples, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2014-4-19)
-
---- Improper angles ---
-
-I am also uncertain whether the improper angle interactions generated by 
-moltemplate are equivalent to those generated by BOSS or other molecule
-builders.  (I think they are, but I am worried that we might have listed
-the atom types in the wrong order.  Let us know if you see discrepancies
-between what moltemplate and other molecule builders generates.)
-
------------
-For more details how to use the OPLSAA force-field, read the "README.TXT"
-file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT"
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT
deleted file mode 100644
index abef639d46..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README.TXT
+++ /dev/null
@@ -1,40 +0,0 @@
-This example is a simple simulation of a long alkane chain,
-in a vacuum at room temperature using the OPLSAA force field.  
-
-NOTE: This particular example uses the OPLSAA force-field
-      However, moltemplate is not limited to OPLSAA.
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.min   # minimize the energy (to avoid atom overlap) before...
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the OPLSAA force-field.  This means that when we define these molecules, 
-we only specify the atom names, bond list, and coordinates.  
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "loplsaa.lt" file created by step 3) above.  The "ch2group.lt", 
-"ch3group.lt", and "alkane50.lt" files all refer to "loplsaa.lt", 
-(as well as the "OPLSAA" force-field object which it defines).  Excerpt:
-
-import "loplsaa.lt"
-CH2 inherits OPLSAA { ... 
-CH3 inherits OPLSAA { ... 
-Alkane50 inherits OPLSAA { ... 
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_run.sh
deleted file mode 100755
index b31401f135..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.min  # minimization
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
deleted file mode 100755
index 54a6484dac..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh
+++ /dev/null
@@ -1,26 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg
deleted file mode 100644
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zq!5u5yFi!Lv3Sg(2+gJ0O9gS5XXp?I_5?fF6X|BwwF6payA8nuSYd34NXFqUbb&Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
deleted file mode 100644
index 1293cb1e4d..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,45 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions and masses for the 
-# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
-
-# Note:
-# Atom type @atom:90 corresponds to "Aromatic C"
-# Atom type @atom:91 corresponds to "Aromatic H-C"
-
-Benzene inherits OPLSAA {
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:90   0.00    5.274   1.999  -8.568  # "Aromatic C"
-    $atom:C2  $mol @atom:90   0.00    6.627   2.018  -8.209  # "Aromatic C"
-    $atom:C3  $mol @atom:90   0.00    7.366   0.829  -8.202  # "Aromatic C"
-    $atom:C4  $mol @atom:90   0.00    6.752  -0.379  -8.554  # "Aromatic C"
-    $atom:C5  $mol @atom:90   0.00    5.399  -0.398  -8.912  # "Aromatic C"
-    $atom:C6  $mol @atom:90   0.00    4.660   0.791  -8.919  # "Aromatic C"
-    $atom:H11  $mol @atom:91  0.00    4.704   2.916  -8.573  # "Aromatic H-C"
-    $atom:H21  $mol @atom:91  0.00    7.101   2.950  -7.938  # "Aromatic H-C"
-    $atom:H31  $mol @atom:91  0.00    8.410   0.844  -7.926  # "Aromatic H-C"
-    $atom:H41  $mol @atom:91  0.00    7.322  -1.296  -8.548  # "Aromatic H-C"
-    $atom:H51  $mol @atom:91  0.00    4.925  -1.330  -9.183  # "Aromatic H-C"
-    $atom:H61  $mol @atom:91  0.00    3.616   0.776  -9.196  # "Aromatic H-C"
-  }
-  # Note: You don't have to specify the charge in this example because
-  #       we are using the OPLSAA force-field assigns this by atom-type.
-  #       Just leave these numbers as 0.00 for now.
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-} # Benzene
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
deleted file mode 100644
index 626c731b02..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,43 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions and masses for the 
-# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
-
-# Note:
-# Atom type 88 corresponds to "Alkene H2-C="
-# Atom type 89 corresponds to "Alkene H-C="
-
-
-
-Ethylene inherits OPLSAA {
-
-  # atom-id  mol-id  atom-type charge      X         Y        Z
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:88  0.00  -0.6695    0.000000  0.000000
-    $atom:C2  $mol @atom:88  0.00   0.6695    0.000000  0.000000
-    $atom:H11 $mol @atom:89  0.00  -1.234217 -0.854458  0.000000
-    $atom:H12 $mol @atom:89  0.00  -1.234217  0.854458  0.000000
-    $atom:H21 $mol @atom:89  0.00   1.234217 -0.854458  0.000000
-    $atom:H22 $mol @atom:89  0.00   1.234217  0.854458  0.000000
-  }
-  # Note: You don't have to specify the charge in this example because
-  #       we are using the OPLSAA force-field assigns this by atom-type.
-  #       Just leave these numbers as 0.00 for now.
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-} # Ethylene
-
-
-
-# Note: You don't need to supply the partial partial charges of the atoms.
-#       If you like, just fill the fourth column with zeros ("0.000").
-#       Moltemplate and LAMMPS will automatically assign the charge later
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index 6da3456025..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,110 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the 
-"ethylene+benzene" example.  (However, these instructions should work 
-for other molecules too.)
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with ethylene and benzene you would delete every line
-beginning with the word "atom", except for these four lines:
-
-# for ethylene:
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-# for benzene:
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on
- when you downloaded "oplsaa.prm".)
-
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "ethyelene.lt":
-
-import "oplsaa.lt"
-Ethylene inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Jason Lambert and Andrew Jewett
-April, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
deleted file mode 100644
index 2fc1ea29ea..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
+++ /dev/null
@@ -1,16 +0,0 @@
-MOST USERS SHOULD IGNORE THIS DIRECTORY.
-
-This directory contains versions of the oplsaa_subset.prm file
-which nearly all of the OPLSAA force-field information removed.
-However for the "ethylene+benzene" example, all of the essential
-parameters are contained in these files.  You can use oplsaa_moltemplate.py
-with either of these files and the physics should be the same.
-
-However there is no reason to do this.
-When you download the "oplsaa.prm" file from:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm)
-...just remove the lines beginning with "atom" for atoms you don't need.
-You don't have to delete all the other irrelevant interactions.
-(In fact, it is hard to do that without making a mistake.
- I recommend that you leave the rest of the oplsaa.prm file alone.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
deleted file mode 100644
index b4078f1214..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
+++ /dev/null
@@ -1,37 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-angle        48   48   48      63.00     120.00
-angle        48   48   49      35.00     120.00
-
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
deleted file mode 100644
index 6dbc6861ac..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
+++ /dev/null
@@ -1,49 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         47   48          427.00     1.4330
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-angle        46   47   48      35.00     123.30
-angle        47   47   48      85.00     117.00
-angle        48   48   48      63.00     120.00
-angle        47   48   48      70.00     124.00
-angle        48   48   49      35.00     120.00
-
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index c802793ada..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,5129 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation
-# (I also deleted some other lines from that file data to reduce the file size,
-#  but doing that is not necessary.)
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newtonâ€like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw           1               2.9400     0.0610
-vdw           2               3.9050     0.1180
-vdw           3               3.7500     0.1050
-vdw           4               2.9600     0.2100
-vdw           5               3.0000     0.1700
-vdw           6               3.9100     0.1600
-vdw           7               0.0000     0.0000
-vdw           8               3.7300     0.2940
-vdw           9               3.7750     0.2070
-vdw          10               3.9050     0.1750
-vdw          11               3.9100     0.1600
-vdw          12               3.9600     0.1450
-vdw          13               3.9050     0.1180
-vdw          14               3.8500     0.1400
-vdw          15               3.8500     0.0800
-vdw          16               3.8000     0.1150
-vdw          17               3.7500     0.1100
-vdw          18               3.8000     0.0500
-vdw          19               3.7500     0.1050
-vdw          20               3.0700     0.1700
-vdw          21               0.0000     0.0000
-vdw          22               3.7750     0.2070
-vdw          23               3.9050     0.1180
-vdw          24               3.7000     0.2500
-vdw          25               3.5500     0.2500
-vdw          26               3.5500     0.2500
-vdw          27               3.5500     0.2500
-vdw          28               0.0000     0.0000
-vdw          29               0.0000     0.0000
-vdw          30               3.7750     0.2070
-vdw          31               3.9050     0.1180
-vdw          32               3.8000     0.1700
-vdw          33               3.8000     0.1180
-vdw          34               3.8000     0.1700
-vdw          35               3.8000     0.1180
-vdw          36               3.2000     0.1700
-vdw          37               3.6500     0.1500
-vdw          38               3.7750     0.2070
-vdw          39               3.8500     0.0800
-vdw          40               3.8000     0.0500
-vdw          41               3.0000     0.1700
-vdw          42               3.8000     0.1700
-vdw          43               3.8000     0.1180
-vdw          44               3.8000     0.1180
-vdw          45               3.4000     0.3000
-vdw          46               3.8000     0.0800
-vdw          47               3.4700     0.3000
-vdw          48               3.8000     0.0500
-vdw          49               3.4700     0.2660
-vdw          50               3.5600     0.3950
-vdw          51               2.9300     0.2800
-vdw          52               3.8100     0.1600
-vdw          53               2.9600     0.2100
-vdw          54               3.2500     0.1700
-vdw          55               3.8000     0.1150
-vdw          56               3.8000     0.1700
-vdw          57               0.0000     0.0000
-vdw          58               2.5560     0.0200
-vdw          59               2.7800     0.0690
-vdw          60               3.4010     0.2339
-vdw          61               3.6240     0.3170
-vdw          62               3.9350     0.4330
-vdw          63              3.15061     0.1521
-vdw          64               0.0000     0.0000
-vdw          65              3.15365     0.1550
-vdw          66               0.0000     0.0000
-vdw          67               0.0000     0.0000
-vdw          68               3.1760     0.1500
-vdw          69               0.0000     0.0000
-vdw          70               3.2700     0.1000
-vdw          71               0.0000     0.0000
-vdw          72               0.0000     0.0000
-vdw          73               3.1200     0.1600
-vdw          74               0.0000     0.0000
-vdw          75               0.0000     0.0000
-vdw          76              3.16557     0.1554
-vdw          77               0.0000     0.0000
-vdw          78               3.4200     0.1700
-vdw          79               0.0000     0.0000
-vdw          80               3.5000     0.0660
-vdw          81               3.5000     0.0660
-vdw          82               3.5000     0.0660
-vdw          83               3.5000     0.0660
-vdw          84               3.5000     0.0660
-vdw          85               2.5000     0.0300
-vdw          86               3.5500     0.0760
-vdw          87               3.5500     0.0760
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-vdw          92               3.5500     0.0700
-vdw          93               3.5000     0.0660
-vdw          94               3.5000     0.0660
-vdw          95               3.5500     0.0760
-vdw          96               3.1200     0.1700
-vdw          97               0.0000     0.0000
-vdw          98               2.5000     0.0300
-vdw          99               3.5000     0.0660
-vdw         100               3.5000     0.0660
-vdw         101               3.5000     0.0660
-vdw         102               3.5000     0.0660
-vdw         103               3.2500     0.0620
-vdw         104               3.0700     0.1700
-vdw         105               0.0000     0.0000
-vdw         106               2.9400     0.0610
-vdw         107               2.5000     0.0300
-vdw         108               3.5500     0.0700
-vdw         109               3.0700     0.1700
-vdw         110               0.0000     0.0000
-vdw         111               3.0700     0.1700
-vdw         112               0.0000     0.0000
-vdw         113               3.0700     0.1700
-vdw         114               0.0000     0.0000
-vdw         115               3.5000     0.0660
-vdw         116               3.5000     0.0660
-vdw         117               3.5000     0.0660
-vdw         118               2.5000     0.0300
-vdw         119               2.9000     0.1400
-vdw         120               3.5500     0.0760
-vdw         121               2.9000     0.1400
-vdw         122               2.9000     0.1400
-vdw         123               3.5000     0.0660
-vdw         124               3.5000     0.0660
-vdw         125               3.5000     0.0660
-vdw         126               3.5000     0.0660
-vdw         127               2.5000     0.0300
-vdw         128               2.9000     0.1400
-vdw         129               3.0700     0.1700
-vdw         130               0.0000     0.0000
-vdw         131               3.5000     0.0660
-vdw         132               2.5000     0.0300
-vdw         133               3.5000     0.0660
-vdw         134               2.5000     0.0300
-vdw         135               3.5000     0.0660
-vdw         136               2.5000     0.0300
-vdw         137               3.5000     0.0660
-vdw         138               2.5000     0.0300
-vdw         139               3.5000     0.0660
-vdw         140               3.5000     0.0660
-vdw         141               3.5500     0.0700
-vdw         142               3.5500     0.2500
-vdw         143               3.7000     0.2500
-vdw         144               3.5500     0.2500
-vdw         145               3.5500     0.2500
-vdw         146               0.0000     0.0000
-vdw         147               0.0000     0.0000
-vdw         148               3.5000     0.0660
-vdw         149               3.5000     0.0660
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-vdw         648               2.9500     0.0400
-vdw         649               3.5500     0.0760
-vdw         650               3.4000     0.3000
-vdw         651               2.4200     0.0300
-vdw         652               3.5000     0.0660
-vdw         653               3.5000     0.0660
-vdw         654               3.5000     0.0660
-vdw         655               3.5500     0.0700
-vdw         656               2.4200     0.0300
-vdw         657               3.5500     0.0700
-vdw         658               2.4200     0.0300
-vdw         659               3.5500     0.0700
-vdw         660               2.8500     0.0610
-vdw         661               3.5500     0.0700
-vdw         662               2.8500     0.0610
-vdw         663               3.4700     0.4700
-vdw         664               3.9050     0.1180
-vdw         665               3.5500     0.0700
-vdw         666               3.2500     0.0620
-vdw         667               2.9400     0.0610
-vdw         668               3.5500     0.0700
-vdw         669               2.8500     0.0610
-vdw         670               3.5500     0.0700
-vdw         671               3.4700     0.4700
-vdw         672               3.5500     0.0700
-vdw         673               3.7500     0.6000
-vdw         674               3.5000     0.0660
-vdw         675               3.5500     0.2500
-vdw         676               3.5500     0.0700
-vdw         677               3.5500     0.0700
-vdw         678               3.5500     0.0700
-vdw         679               3.5500     0.0700
-vdw         680               3.5500     0.0700
-vdw         681               2.4200     0.0300
-vdw         682               2.4200     0.0300
-vdw         683               3.5500     0.0500
-vdw         684               3.2500     0.1700
-vdw         685               0.0000     0.0000
-vdw         686               0.0000     0.0000
-vdw         687               2.4200     0.0300
-vdw         688               3.5000     0.0660
-vdw         689               3.5000     0.0660
-vdw         690               3.2500     0.1700
-vdw         691               3.2500     0.1700
-vdw         692               3.2500     0.1700
-vdw         693               3.5500     0.0500
-vdw         694               3.2000     0.1700
-vdw         695               3.3000     0.0660
-vdw         696               3.3000     0.0660
-vdw         697               3.3000     0.0660
-vdw         698               3.3000     0.0660
-vdw         699               3.3000     0.0660
-vdw         700               2.5000     0.0150
-vdw         701               3.2500     0.1200
-vdw         702               2.9600     0.1700
-vdw         703               3.5000     0.0660
-vdw         704               2.5000     0.0150
-vdw         705               3.5000     0.0660
-vdw         706               3.5000     0.0660
-vdw         707               3.5000     0.0660
-vdw         708               3.2500     0.1200
-vdw         709               3.5500     0.0700
-vdw         710               3.3000     0.0660
-vdw         711               3.2500     0.1700
-vdw         712               2.9600     0.2100
-vdw         713               3.7500     0.1050
-vdw         714               3.0000     0.1700
-vdw         715               3.5000     0.0660
-vdw         716               3.5000     0.0660
-vdw         717               3.5000     0.0660
-vdw         718               2.4200     0.0150
-vdw         719               2.4200     0.0150
-vdw         720               2.4200     0.0150
-vdw         721               2.9000     0.1400
-vdw         722               3.7400     0.2000
-vdw         723               3.5000     0.0660
-vdw         724               3.5000     0.0660
-vdw         725               2.5000     0.0300
-vdw         726               3.7400     0.2000
-vdw         727               3.1181     0.0610
-vdw         728               3.1500     0.1700
-vdw         729               2.8600     0.2100
-vdw         730               3.3000     0.1700
-vdw         731               3.3000     0.1700
-vdw         732               3.3000     0.1700
-vdw         733               3.5000     0.0660
-vdw         734               3.5000     0.0660
-vdw         735               3.5000     0.0660
-vdw         736               3.5000     0.0660
-vdw         737               3.5000     0.0660
-vdw         738               3.5000     0.0660
-vdw         739               0.0000     0.0000
-vdw         740               0.0000     0.0000
-vdw         741               2.5000     0.0150
-vdw         742               3.5000     0.0660
-vdw         743               3.5000     0.0660
-vdw         744               3.5000     0.0660
-vdw         745               3.5000     0.0660
-vdw         746               3.5500     0.0700
-vdw         747               3.5500     0.0700
-vdw         748               3.5500     0.0700
-vdw         749               3.5000     0.0660
-vdw         750               3.5000     0.0660
-vdw         751               3.5000     0.0660
-vdw         752               3.5000     0.0660
-vdw         753               3.5000     0.0660
-vdw         754               3.5000     0.0660
-vdw         755               3.3000     0.0860
-vdw         756               2.4200     0.0150
-vdw         757               3.3000     0.2100
-vdw         758               3.3000     0.1350
-vdw         759               3.3000     0.1000
-vdw         760               2.5000     0.0150
-vdw         761               3.5000     0.0660
-vdw         762               3.5000     0.0660
-vdw         763               3.5000     0.0660
-vdw         764               3.1200     0.1700
-vdw         765               0.0000     0.0000
-vdw         766               3.2500     0.1700
-vdw         767               3.2500     0.1700
-vdw         768               3.2500     0.1700
-vdw         769               3.3000     0.2100
-vdw         770               3.2500     0.1700
-vdw         771               0.0000     0.0000
-vdw         772               3.5000     0.0660
-vdw         773               3.5000     0.0660
-vdw         774               3.5000     0.0660
-vdw         775               3.5000     0.0660
-vdw         776               3.5500     0.0700
-vdw         777               3.5500     0.0760
-vdw         778               3.5500     0.0700
-vdw         779               3.5500     0.0700
-vdw         780               2.5000     0.0300
-vdw         781               3.5000     0.0660
-vdw         782               3.7500     0.1050
-vdw         783               3.2500     0.1700
-vdw         784               2.9600     0.2100
-vdw         785               0.0000     0.0000
-vdw         786               2.9400     0.0610
-vdw         787               3.5000     0.0660
-vdw         788               2.5000     0.0300
-vdw         789               3.5000     0.0660
-vdw         790               3.5000     0.0660
-vdw         791               3.5000     0.0660
-vdw         792               3.5000     0.0660
-vdw         793               3.5000     0.0660
-vdw         794               3.5000     0.0970
-vdw         795               2.9500     0.0530
-vdw         796               3.2500     0.0620
-vdw         797               2.5000     0.0300
-vdw         798               3.5000     0.0660
-vdw         799               3.5000     0.0660
-vdw         800               3.4000     0.3000
-vdw         801               3.5000     0.0660
-vdw         802               2.5000     0.0300
-vdw         803               3.5000     0.0660
-vdw         804               3.5000     0.0660
-vdw         805               3.4700     0.4700
-vdw         806               3.5000     0.0660
-vdw         807               2.5000     0.0300
-vdw         808               3.5000     0.0660
-vdw         809               3.5000     0.0660
-vdw         810               2.9400     0.0610
-vdw         811               3.4000     0.3000
-vdw         812               3.4700     0.4700
-vdw         813               3.5500     0.0700
-vdw         814               2.9000     0.1400
-vdw         815               3.5000     0.0660
-vdw         816               2.9000     0.0600
-vdw         817               3.2500     0.1700
-vdw         818               3.5500     0.0700
-vdw         819               3.5000     0.0660
-vdw         820               3.7500     0.1050
-vdw         821               3.7500     0.1050
-vdw         822               2.9600     0.2100
-vdw         823               3.2500     0.1700
-vdw         824               0.0000     0.0000
-vdw         825               3.1200     0.1700
-vdw         826               0.0000     0.0000
-vdw         827               3.5000     0.0660
-vdw         828               3.5000     0.0660
-vdw         829               3.5500     0.0700
-vdw         830               3.5500     0.0700
-vdw         831               3.5500     0.0700
-vdw         832               3.5500     0.0700
-vdw         833               3.5500     0.0700
-vdw         834               1.9600     0.0125
-vdw         835               3.5000     0.0660
-vdw         836               3.5000     0.0660
-vdw         837               3.5000     0.0660
-vdw         838               3.7500     0.6000
-vdw         839               2.5000     0.0300
-vdw         840               3.2500     0.1700
-vdw         841               3.5500     0.0700
-vdw         842               3.5500     0.0700
-vdw         843               3.2500     0.1700
-vdw         844               3.5500     0.0700
-vdw         845               3.7500     0.1050
-vdw         846               2.9600     0.2100
-vdw         847               3.2500     0.1700
-vdw         848               3.5000     0.0660
-vdw         849               3.5000     0.0660
-vdw         850               3.5000     0.0660
-vdw         851               3.5000     0.0660
-vdw         852               2.4200     0.0150
-vdw         853               3.7500     0.1050
-vdw         854               2.9600     0.2100
-vdw         855               2.4200     0.0150
-vdw         856               3.5000     0.0660
-vdw         857               3.5000     0.0660
-vdw         858               3.5000     0.0660
-vdw         859               3.5000     0.0660
-vdw         860               3.5000     0.0660
-vdw         861               3.5000     0.0660
-vdw         862               3.5000     0.0660
-vdw         863               3.5000     0.0660
-vdw         864               3.5000     0.0660
-vdw         865               3.5000     0.0660
-vdw         866               4.0000     0.1000
-vdw         867               4.0000     0.1000
-vdw         868               4.0000     0.1000
-vdw         869               4.0000     0.1000
-vdw         870               2.5000     0.0300
-vdw         871               3.5000     0.0660
-vdw         872               3.5000     0.0660
-vdw         873               3.5000     0.0660
-vdw         874               3.5000     0.0660
-vdw         875               3.0800     0.7200
-vdw         876               4.1800     0.11779
-vdw         877               4.5100     0.0900
-vdw         878               5.1500     0.0700
-vdw         879               2.7000     0.018279
-vdw         880               3.3500     0.002772
-vdw         881               4.0600     0.000328
-vdw         882               4.3200     0.000171
-vdw         883               4.8200     0.000081
-vdw         884               2.9100     0.875044
-vdw         885               3.4700     0.449657
-vdw         886               3.8200     0.118226
-vdw         887               4.1800     0.047096
-vdw         888               3.5000     0.0660
-vdw         889               3.5000     0.0660
-vdw         890               3.5000     0.0660
-vdw         891               3.5000     0.0660
-vdw         892               2.5000     0.0300
-vdw         893               3.2500     0.1700
-vdw         894               3.5500     0.0700
-vdw         895               3.2500     0.1700
-vdw         896               3.5500     0.0700
-vdw         897               3.5500     0.0760
-vdw         898               3.5500     0.0760
-vdw         899               2.4200     0.0300
-vdw         900               3.3000     0.0860
-vdw         901               3.3000     0.0860
-vdw         902               3.3000     0.0860
-vdw         903               3.3000     0.0860
-vdw         904               3.3000     0.0860
-vdw         905               2.9600     0.2100
-vdw         906               3.5000     0.0660
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond          1    2          367.00     1.3800
-bond          1    3          420.00     1.3570
-bond          1   13          367.00     1.3600
-bond          1   19          450.00     1.2790
-bond          1   25          300.00     0.3000
-bond          1   47          420.00     1.3400
-bond          1   48          420.00     1.3540
-bond          1   82          420.00     1.3540
-bond          1   83          420.00     1.3540
-bond          1   84          420.00     1.3540
-bond          1   87          420.00     1.3540
-bond          1   88          420.00     1.3540
-bond          1  108          461.00     1.5700
-bond          2    2          260.00     1.5260
-bond          2    3          317.00     1.5220
-bond          2    5          386.00     1.4250
-bond          2    6          260.00     1.5260
-bond          2   10          260.00     1.5260
-bond          2   11          317.00     1.5000
-bond          2   12          317.00     1.5100
-bond          2   13          260.00     1.5260
-bond          2   14          317.00     1.5000
-bond          2   15          222.00     1.8100
-bond          2   16          222.00     1.8100
-bond          2   20          320.00     1.4250
-bond          2   24          337.00     1.4490
-bond          2   44          382.00     1.4480
-bond          2   48          317.00     1.5100
-bond          2   51          260.00     1.5260
-bond          2   53          367.00     1.4710
-bond          2   55          337.00     1.4630
-bond          2   80          317.00     1.4950
-bond          3    3          350.00     1.5100
-bond          3    4          570.00     1.2290
-bond          3    5          450.00     1.3640
-bond          3    6          317.00     1.5220
-bond          3   10          317.00     1.5220
-bond          3   12          469.00     1.4000
-bond          3   13          317.00     1.5220
-bond          3   19          400.00     1.4440
-bond          3   20          214.00     1.3270
-bond          3   21          300.00     1.7900
-bond          3   24          490.00     1.3350
-bond          3   44          317.00     1.5220
-bond          3   46          340.00     1.0900
-bond          3   47          410.00     1.4440
-bond          3   48          400.00     1.4900
-bond          3   50          385.00     1.4600
-bond          3   52          656.00     1.2500
-bond          3   56          457.00     1.3580
-bond          3   57          418.00     1.3880
-bond          3   60          447.00     1.4190
-bond          3   65          300.00     1.9800
-bond          3   84          400.00     1.4900
-bond          3   86          385.00     1.4600
-bond          3  105          424.00     1.3830
-bond          3  107          490.00     1.3350
-bond          4   25          553.00     0.3000
-bond          4   64          525.00     1.4800
-bond          4   89          570.00     1.2290
-bond          4  110          700.00     1.1710
-bond          5    6          386.00     1.4250
-bond          5    7          553.00     0.9450
-bond          5   10          386.00     1.4250
-bond          5   13          320.00     1.4100
-bond          5   20          250.00     1.4700
-bond          5   24          400.00     1.3800
-bond          5   25          340.00     0.3000
-bond          5   44          320.00     1.4500
-bond          5   47          450.00     1.3700
-bond          5   48          450.00     1.3640
-bond          5   51          320.00     1.3800
-bond          5   64          230.00     1.6100
-bond          5   79          450.00     1.6700
-bond          5  106           94.00     1.8000
-bond          5  108          374.00     1.6400
-bond          6    6          260.00     1.5260
-bond          6   10          260.00     1.5260
-bond          6   11          317.00     1.5000
-bond          6   13          260.00     1.5260
-bond          6   14          317.00     1.5000
-bond          6   15          222.00     1.8100
-bond          6   16          222.00     1.8100
-bond          6   20          320.00     1.4250
-bond          6   24          337.00     1.4490
-bond          6   44          382.00     1.4480
-bond          6   47          317.00     1.5100
-bond          6   51          260.00     1.5260
-bond          6   53          367.00     1.4710
-bond          6   55          337.00     1.4630
-bond          6   79          222.00     1.8100
-bond          6  105          337.00     1.4750
-bond          7   20          553.00     0.9450
-bond          7   25          340.00     0.1000
-bond          9    9          530.00     1.3400
-bond          9   11          530.00     1.3400
-bond          9   14          530.00     1.3400
-bond         10   10          260.00     1.5260
-bond         10   11          317.00     1.5000
-bond         10   14          317.00     1.5000
-bond         10   20          320.00     1.4250
-bond         10   24          337.00     1.4490
-bond         10   44          382.00     1.4480
-bond         10  105          337.00     1.4750
-bond         11   11          530.00     1.3400
-bond         11   13          317.00     1.5000
-bond         11   14          530.00     1.3400
-bond         11   79          222.00     1.7600
-bond         12   12          469.00     1.4000
-bond         12   48          469.00     1.4000
-bond         12   60          469.00     1.4000
-bond         12   81          469.00     1.4000
-bond         13   13          268.00     1.5290
-bond         13   14          317.00     1.5000
-bond         13   15          222.00     1.8100
-bond         13   16          222.00     1.8100
-bond         13   18          390.00     1.4300
-bond         13   19          390.00     1.4700
-bond         13   20          320.00     1.4100
-bond         13   21          245.00     1.7810
-bond         13   22          340.00     1.7900
-bond         13   24          337.00     1.4490
-bond         13   25          340.00     0.3000
-bond         13   44          382.00     1.4480
-bond         13   46          340.00     1.0900
-bond         13   47          317.00     1.5100
-bond         13   48          317.00     1.5100
-bond         13   50          317.00     1.5100
-bond         13   51          268.00     1.5290
-bond         13   53          367.00     1.4710
-bond         13   55          337.00     1.4630
-bond         13   56          337.00     1.4490
-bond         13   57          337.00     1.4750
-bond         13   60          317.00     1.5100
-bond         13   64          212.00     1.8430
-bond         13   65          245.00     1.9450
-bond         13   66          200.00     2.1900
-bond         13   79          340.00     1.7700
-bond         13   80          317.00     1.4950
-bond         13   83          317.00     1.5040
-bond         13   84          317.00     1.5040
-bond         13   85          317.00     1.5040
-bond         13   87          317.00     1.4950
-bond         13   90          337.00     1.4490
-bond         13   91          280.00     1.5100
-bond         13   95          532.80     1.4600
-bond         13  101          382.00     1.4480
-bond         13  102          375.00     1.4900
-bond         13  104          212.00     1.8200
-bond         13  105          337.00     1.4750
-bond         13  107          337.00     1.4490
-bond         13  108          187.00     1.8600
-bond         13  109          317.00     1.5100
-bond         14   14          530.00     1.3400
-bond         15   17          274.00     1.3360
-bond         15   48          250.00     1.7400
-bond         16   16          166.00     2.0380
-bond         16   19          300.00     1.6850
-bond         16   24          250.00     1.7300
-bond         16   25          340.00     0.5000
-bond         16   47          250.00     1.7600
-bond         16   48          250.00     1.7600
-bond         16   61          250.00     1.7300
-bond         16   82          250.00     1.7600
-bond         16   84          250.00     1.7400
-bond         16   91          222.00     1.8100
-bond         16  108          144.00     2.1500
-bond         17   25          340.00     0.1000
-bond         18   18          550.00     1.1200
-bond         18   19          650.00     1.1570
-bond         18   48          400.00     1.4100
-bond         18   56          550.00     1.2400
-bond         19   19         1150.00     1.2100
-bond         19   21          330.00     1.6370
-bond         19   46          420.00     1.0800
-bond         19   47          400.00     1.4260
-bond         19   48          400.00     1.4510
-bond         19   50          400.00     1.4260
-bond         19   65          330.00     1.7840
-bond         19   88          400.00     1.4510
-bond         19   91          400.00     1.4510
-bond         20   20          250.00     1.4700
-bond         20   21          200.00     1.6900
-bond         20   24          320.00     1.4500
-bond         20   25          340.00     0.3000
-bond         20   44          320.00     1.4500
-bond         20   47          450.00     1.3700
-bond         20   48          450.00     1.3640
-bond         20   51          320.00     1.3800
-bond         20   60          340.00     1.3600
-bond         20   61          462.00     1.3990
-bond         20   64          230.00     1.6100
-bond         20   82          462.00     1.3570
-bond         20   84          340.00     1.3600
-bond         20  108          374.00     1.6400
-bond         21   25          300.00     0.3000
-bond         21   47          300.00     1.7250
-bond         21   48          300.00     1.7250
-bond         21   82          300.00     1.7250
-bond         21   83          300.00     1.7250
-bond         21   84          300.00     1.7250
-bond         21   87          300.00     1.7250
-bond         21   88          300.00     1.7250
-bond         21  108          223.00     2.0200
-bond         22   23          700.00     1.5300
-bond         22   25          340.00     0.5000
-bond         23   25          340.00     0.3000
-bond         23   79          700.00     1.4400
-bond         24   25          367.00     0.3000
-bond         24   45          434.00     1.0100
-bond         24   48          427.00     1.3810
-bond         24   59          427.00     1.3810
-bond         24   79          434.00     1.6700
-bond         24   84          427.00     1.3810
-bond         24   88          427.00     1.3810
-bond         24   91          337.00     1.4490
-bond         24  103          500.00     1.2700
-bond         24  106           40.00     2.0500
-bond         25   25          340.00     0.3000
-bond         25   44          340.00     0.3000
-bond         25   45          340.00     0.1000
-bond         25   46          340.00     0.3000
-bond         25   47          340.00     0.3000
-bond         25   48          367.00     0.3000
-bond         25   49          340.00     0.3000
-bond         25   53          340.00     0.3000
-bond         25   56          367.00     0.3000
-bond         25   61          367.00     0.3000
-bond         25   65          300.00     0.3000
-bond         25  103          340.00     0.1000
-bond         31   32          600.00     0.9572
-bond         31   33          900.00     0.1500
-bond         31  106           40.00     2.0500
-bond         34   35          529.60     0.9572
-bond         36   37          600.00     0.9572
-bond         36   38          900.00     0.1750
-bond         39   40          600.00     0.9572
-bond         39   41          900.00     0.7000
-bond         42   43          600.00     1.0000
-bond         44   44          350.00     1.4450
-bond         44   45          434.00     1.0100
-bond         44   48          481.00     1.3400
-bond         44   79          340.00     1.7700
-bond         44   91          382.00     1.4480
-bond         44  108          266.00     1.7400
-bond         45   53          434.00     1.0100
-bond         45   55          434.00     1.0100
-bond         45   56          434.00     1.0100
-bond         45   57          434.00     1.0100
-bond         45  101          434.00     1.0100
-bond         45  105          434.00     1.0100
-bond         45  108          166.00     1.4800
-bond         46   47          340.00     1.0800
-bond         46   50          340.00     1.0800
-bond         46   51          340.00     1.0900
-bond         46   80          340.00     1.0800
-bond         46   91          340.00     1.0880
-bond         46   95          532.80     1.0840
-bond         46  108          166.00     1.4800
-bond         46  109          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         47   48          427.00     1.4330
-bond         47   50          549.00     1.3400
-bond         47   57          448.00     1.3650
-bond         47   58          367.00     1.0800
-bond         47   65          300.00     1.9000
-bond         47   66          250.00     2.0800
-bond         47   86          385.00     1.4600
-bond         47   91          317.00     1.5100
-bond         47  105          448.00     1.3650
-bond         47  110          700.00     1.3050
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-bond         48   50          427.00     1.4330
-bond         48   53          400.00     1.4500
-bond         48   55          481.00     1.3400
-bond         48   56          483.00     1.3390
-bond         48   57          427.00     1.3810
-bond         48   60          469.00     1.4040
-bond         48   61          414.00     1.3910
-bond         48   64          220.00     1.7800
-bond         48   65          300.00     1.8700
-bond         48   66          250.00     2.0800
-bond         48   79          340.00     1.7700
-bond         48   81          469.00     1.4000
-bond         48   84          546.00     1.3670
-bond         48   86          469.00     1.4000
-bond         48   88          469.00     1.4210
-bond         48   91          317.00     1.4900
-bond         48  101          382.00     1.3850
-bond         48  102          400.00     1.4600
-bond         48  109          427.00     1.4330
-bond         49   59          367.00     1.0800
-bond         49   62          340.00     1.0800
-bond         49   82          367.00     1.0800
-bond         49   83          367.00     1.0800
-bond         49   84          367.00     1.0800
-bond         49   85          367.00     1.0800
-bond         49   87          367.00     1.0800
-bond         49   88          367.00     1.0800
-bond         50   50          385.00     1.4600
-bond         50   56          457.00     1.2900
-bond         50   84          549.00     1.3650
-bond         50  109          385.00     1.4600
-bond         51  105          337.00     1.4750
-bond         52   64          525.00     1.4800
-bond         53   54          434.00     1.0100
-bond         54   55          434.00     1.0100
-bond         55   59          481.00     1.3400
-bond         55   82          481.00     1.3400
-bond         56   56          500.00     1.3200
-bond         56   59          502.00     1.3240
-bond         56   60          461.00     1.3540
-bond         56   82          461.00     1.3540
-bond         56   86          483.00     1.3390
-bond         56  103          550.00     1.2100
-bond         56  109          457.00     1.2900
-bond         57   60          436.00     1.3740
-bond         57   61          400.00     1.3490
-bond         57   62          440.00     1.3710
-bond         57   81          428.00     1.3800
-bond         57   82          477.00     1.3430
-bond         57   84          427.00     1.3810
-bond         57   85          427.00     1.3810
-bond         57   86          385.00     1.4400
-bond         58   83          367.00     1.0800
-bond         58   84          367.00     1.0800
-bond         59   63          367.00     1.0800
-bond         60   60          520.00     1.3700
-bond         60   61          414.00     1.3910
-bond         60   80          388.00     1.4590
-bond         60   81          447.00     1.4190
-bond         60   87          469.00     1.4240
-bond         60  105          436.00     1.3740
-bond         61   61          400.00     1.2800
-bond         61   62          529.00     1.3040
-bond         61   82          488.00     1.3350
-bond         61   83          410.00     1.3940
-bond         61   84          410.00     1.3940
-bond         61   88          410.00     1.3200
-bond         62   63          367.00     1.0800
-bond         62  105          440.00     1.3710
-bond         63   82          367.00     1.0800
-bond         64  108          108.00     2.2500
-bond         65   82          300.00     1.8700
-bond         65   83          300.00     1.8700
-bond         65   84          300.00     1.8700
-bond         65   87          300.00     1.8700
-bond         65   88          300.00     1.8700
-bond         65  108          151.00     2.1900
-bond         66   82          250.00     2.0800
-bond         66   83          250.00     2.0800
-bond         66   84          250.00     2.0800
-bond         66   87          250.00     2.0800
-bond         66   88          250.00     2.0800
-bond         66  108          108.00     2.4400
-bond         77   78          500.00     1.8000
-bond         80   84          546.00     1.3520
-bond         82   86          385.00     1.4600
-bond         82   87          520.00     1.3700
-bond         83   84          520.00     1.3700
-bond         83   86          385.00     1.4600
-bond         84   84          512.00     1.3750
-bond         84   86          385.00     1.4600
-bond         84   87          546.00     1.3670
-bond         84   88          520.00     1.3700
-bond         85   85          520.00     1.3700
-bond         86   86          385.00     1.4600
-bond         86   87          385.00     1.4600
-bond         86   88          385.00     1.4600
-bond         87   87          469.00     1.4240
-bond         87   88          469.00     1.4240
-bond         89   90          490.00     1.3350
-bond         89   91          317.00     1.5220
-bond         90   91          337.00     1.4490
-bond         91   91          260.00     1.5200
-bond        102  103          550.00     1.2250
-bond        108  108           94.00     2.3200
-bond        109  109          549.00     1.3450
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        25    1   25      33.00     109.47
-angle         1    2    2      50.00     109.50
-angle         2    2    2      63.00     112.40
-angle         2    2    3      63.00     112.40
-angle         2    2    5      80.00     109.50
-angle         2    2    6      63.00     112.40
-angle         6    2    6      63.00     112.40
-angle         5    2    6      80.00     109.50
-angle         2    2   10      63.00     112.40
-angle         3    2   10      63.00     112.40
-angle         6    2   10      63.00     112.40
-angle        10    2   10      63.00     112.40
-angle         5    2   10      80.00     109.50
-angle        10    2   12      63.00     114.00
-angle         6    2   13      63.00     112.40
-angle        10    2   15      50.00     108.60
-angle         2    2   16      50.00     114.70
-angle        10    2   16      50.00     114.70
-angle         2    2   20      80.00     109.50
-angle         6    2   20      80.00     109.50
-angle        10    2   20      80.00     109.50
-angle         3    2   24      80.00     110.30
-angle         2    2   24      80.00     111.20
-angle         2    2   44      56.20     109.47
-angle         6    2   44      56.20     109.47
-angle        10    2   44      56.20     109.47
-angle        13    2   44      56.20     109.47
-angle         3    2   44      80.00     111.20
-angle         2    2   48      63.00     112.40
-angle        10    2   48      63.00     114.00
-angle         2    2   51      63.00     112.40
-angle         6    2   51      63.00     112.40
-angle         2    2   53      80.00     111.20
-angle         2    2   55      80.00     111.20
-angle        10    2   80      63.00     115.60
-angle         2    3    4      80.00     120.40
-angle         1    3    4      80.00     121.00
-angle         3    3    4      80.00     121.40
-angle         4    3    4      80.00     126.00
-angle         4    3    5      80.00     121.00
-angle         4    3    6      80.00     120.40
-angle         5    3   10      70.00     115.00
-angle         4    3   10      80.00     120.40
-angle         5    3   12      70.00     120.00
-angle        12    3   12      85.00     120.00
-angle         5    3   13      70.00     108.00
-angle        13    3   13      70.00     116.00
-angle         1    3   13      80.00     111.00
-angle         3    3   13      80.00     117.20
-angle         4    3   13      80.00     120.40
-angle        10    3   20      81.00     111.40
-angle        13    3   20      81.00     111.40
-angle         4    3   20      83.00     123.40
-angle        13    3   21      75.00     109.00
-angle         4    3   21      75.00     119.00
-angle        24    3   24      70.00     114.20
-angle         2    3   24      70.00     116.60
-angle         3    3   24      70.00     116.60
-angle         6    3   24      70.00     116.60
-angle        10    3   24      70.00     116.60
-angle        13    3   24      70.00     116.60
-angle         4    3   24      80.00     122.90
-angle        20    3   24      81.00     111.40
-angle        13    3   44      70.00     116.00
-angle         4    3   44      80.00     120.40
-angle        13    3   46      35.00     115.00
-angle        46    3   46      35.00     115.00
-angle         4    3   46      35.00     123.00
-angle        24    3   46      40.00     114.00
-angle         5    3   46      40.00     115.00
-angle        20    3   46      40.00     115.00
-angle        24    3   47      70.00     115.50
-angle         4    3   47      80.00     125.30
-angle        46    3   48      35.00     115.00
-angle        24    3   48      70.00     115.50
-angle        13    3   48      70.00     116.00
-angle         5    3   48      70.00     120.00
-angle         4    3   48      80.00     120.40
-angle        20    3   48      81.00     111.40
-angle        48    3   48      85.00     120.00
-angle        13    3   50      70.00     116.00
-angle        46    3   50      80.00     116.00
-angle         4    3   50      80.00     124.00
-angle        10    3   52      65.00     117.00
-angle         2    3   52      70.00     117.00
-angle         6    3   52      70.00     117.00
-angle        13    3   52      70.00     117.00
-angle        48    3   52      70.00     117.00
-angle         4    3   52      80.00     126.00
-angle        52    3   52      80.00     126.00
-angle        46    3   56      35.00     116.00
-angle        46    3   56      35.00     122.00
-angle         4    3   56      80.00     122.50
-angle        47    3   57      70.00     114.10
-angle        56    3   57      70.00     118.60
-angle        57    3   57      70.00     118.60
-angle         4    3   57      80.00     120.60
-angle        24    3   60      70.00     111.30
-angle        57    3   60      70.00     111.30
-angle         4    3   60      80.00     128.80
-angle        13    3   65      75.00     109.00
-angle         4    3   65      75.00     119.00
-angle        44    3   84      70.00     116.00
-angle         4    3   84      80.00     120.40
-angle         4    3   87      80.00     128.20
-angle        57    3  105      70.00     115.40
-angle        56    3  105      70.00     118.60
-angle         4    3  105      80.00     120.90
-angle        13    3  107      70.00     116.60
-angle         4    3  107      80.00     122.90
-angle        25    4   25      10.00     117.00
-angle         3    4   25      35.00     113.00
-angle         3    5    7      35.00     113.00
-angle         2    5    7      55.00     108.50
-angle         6    5    7      55.00     108.50
-angle         7    5   10      55.00     108.50
-angle         7    5   13      55.00     108.50
-angle         7    5   24      49.00     105.40
-angle        25    5   25       5.00     109.47
-angle         7    5   25      10.00     109.47
-angle        13    5   25      10.00     109.47
-angle         7    5   47      35.00     109.00
-angle        25    5   48      10.00     109.47
-angle         7    5   48      35.00     113.00
-angle         7    5   51      55.00     108.50
-angle         7    5   64      55.00     108.50
-angle        13    5   64     100.00     120.50
-angle         7    5   79      74.00     110.00
-angle         7    5  106     100.00     126.00
-angle         5    7   25      10.00     109.47
-angle        25    7   25      33.00     109.47
-angle         2   10    2      63.00     112.40
-angle         2   10    3      63.00     111.10
-angle         2   10    5      80.00     109.50
-angle         3   10    6      63.00     111.10
-angle         6   10    6      63.00     111.50
-angle         2   10    6      63.00     112.40
-angle         5   10    6      80.00     109.50
-angle         3   10   10      63.00     111.10
-angle         2   10   10      63.00     111.50
-angle         6   10   10      63.00     111.50
-angle        10   10   10      63.00     111.50
-angle         5   10   10      80.00     109.50
-angle         2   10   20      80.00     109.50
-angle         6   10   20      80.00     109.50
-angle        10   10   20      80.00     109.50
-angle         3   10   24      63.00     110.10
-angle         6   10   24      80.00     109.50
-angle         2   10   24      80.00     109.70
-angle        10   10   24      80.00     109.70
-angle         2   10   44      56.20     109.47
-angle         6   10   44      56.20     109.47
-angle        10   10   44      56.20     109.47
-angle        13   10   44      56.20     109.47
-angle         3   10   44      80.00     109.70
-angle         2   10   48      63.00     112.40
-angle        20   10   48      80.00     109.50
-angle         2   10  105      80.00     109.50
-angle        10   10  105      80.00     109.50
-angle        20   10  105      80.00     109.50
-angle         2   11    2      70.00     124.00
-angle         2   11    6      70.00     124.00
-angle         6   11    6      70.00     124.00
-angle         2   11    9      70.00     118.00
-angle         6   11    9      70.00     118.00
-angle         9   11   10      70.00     118.00
-angle         2   11   10      70.00     124.00
-angle         6   11   10      70.00     124.00
-angle        10   11   10      70.00     124.00
-angle         2   11   11      70.00     118.00
-angle         6   11   11      70.00     118.00
-angle         9   11   11      70.00     118.00
-angle        10   11   11      70.00     118.00
-angle        11   11   11      70.00     118.00
-angle         9   11   13      70.00     118.00
-angle        11   11   13      70.00     118.00
-angle         2   11   13      70.00     124.00
-angle         6   11   13      70.00     124.00
-angle        10   11   13      70.00     124.00
-angle        13   11   13      70.00     124.00
-angle         9   11   14      70.00     118.00
-angle        11   11   14      70.00     118.00
-angle         9   11   79      70.00     118.00
-angle         2   12   12      70.00     120.00
-angle         3   12   12      85.00     120.00
-angle        12   12   12      85.00     120.00
-angle        12   12   48      85.00     120.00
-angle        12   12   60      85.00     120.00
-angle        12   12   81      85.00     120.00
-angle         1   13    1      77.00     109.10
-angle         2   13    2      40.00     109.50
-angle         1   13    3      50.00     109.50
-angle         2   13    3      63.00     111.10
-angle         3   13    3      63.00     111.10
-angle         2   13    6      40.00     109.50
-angle         6   13    6      40.00     109.50
-angle         3   13    6      63.00     109.50
-angle         1   13   13      50.00     109.50
-angle         5   13   13      50.00     109.50
-angle        13   13   13      58.35     112.70
-angle         3   13   13      63.00     111.10
-angle        13   13   15      50.00     108.60
-angle        13   13   16      50.00     114.70
-angle        13   13   19      58.35     112.70
-angle         3   13   20      50.00     109.50
-angle        13   13   20      50.00     109.50
-angle         3   13   21      69.00     109.80
-angle        13   13   21      69.00     109.80
-angle        21   13   21      78.00     111.70
-angle        13   13   22      50.00     108.60
-angle        20   13   24      50.00     109.50
-angle         3   13   24      63.00     110.10
-angle         2   13   24      80.00     109.70
-angle        13   13   24      80.00     109.70
-angle        16   13   44      50.00     114.70
-angle         2   13   44      56.20     109.47
-angle         6   13   44      56.20     109.47
-angle        10   13   44      56.20     109.47
-angle        13   13   44      56.20     109.47
-angle         3   13   44      80.00     111.20
-angle        46   13   46      33.00     107.80
-angle        18   13   46      35.00     108.50
-angle        19   13   46      35.00     108.50
-angle         2   13   46      35.00     109.50
-angle         3   13   46      35.00     109.50
-angle         5   13   46      35.00     109.50
-angle        15   13   46      35.00     109.50
-angle        16   13   46      35.00     109.50
-angle        20   13   46      35.00     109.50
-angle        22   13   46      35.00     109.50
-angle        24   13   46      35.00     109.50
-angle        44   13   46      35.00     109.50
-angle        13   13   46      37.50     110.70
-angle         1   13   46      40.00     107.00
-angle        21   13   46      51.00     107.60
-angle        46   13   47      35.00     109.50
-angle         1   13   47      50.00     109.50
-angle        13   13   47      63.00     111.10
-angle        47   13   47      63.00     112.40
-angle        46   13   48      35.00     109.50
-angle        47   13   48      40.00     109.50
-angle        48   13   48      40.00     109.50
-angle         1   13   48      50.00     109.50
-angle         5   13   48      50.00     109.50
-angle        20   13   48      50.00     109.50
-angle        16   13   48      50.00     114.70
-angle         3   13   48      63.00     112.00
-angle         2   13   48      63.00     114.00
-angle        13   13   48      63.00     114.00
-angle        44   13   48      80.00     111.20
-angle        46   13   50      35.00     109.50
-angle        46   13   51      37.50     110.70
-angle         5   13   51      50.00     109.50
-angle        13   13   51      58.35     112.70
-angle        46   13   53      35.00     109.50
-angle         3   13   53      80.00     111.20
-angle        13   13   53      80.00     111.20
-angle        46   13   55      35.00     109.50
-angle        13   13   55      80.00     111.20
-angle        46   13   56      35.00     109.50
-angle         3   13   56      63.00     110.10
-angle        13   13   56      65.00     109.00
-angle        46   13   57      35.00     109.50
-angle        48   13   57      80.00     111.20
-angle        46   13   60      35.00     109.50
-angle        13   13   60      63.00     114.00
-angle        46   13   64      41.00     109.50
-angle        13   13   64      43.00     109.50
-angle        48   13   64      43.00     109.50
-angle        46   13   65      51.00     107.60
-angle         3   13   65      69.00     109.80
-angle        13   13   65      69.00     110.00
-angle        48   13   65      69.00     110.00
-angle        65   13   65      78.00     111.70
-angle        46   13   66      75.00     111.00
-angle        13   13   66      75.00     112.00
-angle        46   13   79      35.00     109.50
-angle        13   13   79      50.00     108.60
-angle         1   13   79      50.00     109.50
-angle        46   13   80      35.00     109.50
-angle        13   13   80      63.00     115.60
-angle        46   13   83      35.00     109.50
-angle        13   13   83      63.00     114.00
-angle        46   13   84      35.00     109.50
-angle        16   13   84      50.00     114.70
-angle        13   13   84      63.00     114.00
-angle        46   13   85      35.00     109.50
-angle        13   13   85      63.00     114.00
-angle        46   13   87      35.00     109.50
-angle        13   13   87      63.00     115.60
-angle        46   13   90      35.00     109.50
-angle        13   13   90      80.00     110.00
-angle         3   13   90      80.00     113.00
-angle        46   13   91      37.50     110.70
-angle        46   13   95      35.00     105.00
-angle        13   13   95      63.00     105.00
-angle        46   13  101      35.00     109.50
-angle        13   13  101      80.00     111.20
-angle        46   13  102      35.00     105.00
-angle        13   13  102      63.00     111.10
-angle        46   13  104      41.00     109.50
-angle        13   13  104      43.00     109.50
-angle        46   13  105      35.00     109.50
-angle        13   13  105      50.00     109.50
-angle        20   13  105      50.00     109.50
-angle        46   13  107      35.00     109.50
-angle        13   13  107      80.00     109.70
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-angle        48   60   80      85.00     134.90
-angle        80   60   81      85.00     108.80
-angle        12   60   81      85.00     116.20
-angle        48   60   81      85.00     116.20
-angle         3   60   84      70.00     130.00
-angle        60   60   87      70.00     107.30
-angle        57   60   87      70.00     107.70
-angle        81   60   87      85.00     108.80
-angle        12   60   87      85.00     134.90
-angle        48   60   87      85.00     134.90
-angle        60   60  105      70.00     106.20
-angle        56   60  105      70.00     126.20
-angle        48   61   48      70.00     125.20
-angle        25   61   57      10.00     125.00
-angle        25   61   61      10.00     125.00
-angle        60   61   62      70.00     103.80
-angle        25   61   82      10.00     125.00
-angle        61   61   82      70.00     109.00
-angle        60   61   82      70.00     110.00
-angle        82   61   83      70.00     110.00
-angle        57   61   84      70.00     104.10
-angle        82   61   84      70.00     110.00
-angle        57   61   88      70.00     104.10
-angle        20   61   88      70.00     105.30
-angle        49   62   57      35.00     120.00
-angle        49   62   61      35.00     120.00
-angle        57   62   61      70.00     113.90
-angle        57   62   63      35.00     123.05
-angle        61   62   63      35.00     123.05
-angle        49   62  105      35.00     120.00
-angle        63   62  105      35.00     123.05
-angle        61   62  105      70.00     113.90
-angle         5   64    5      45.00     102.60
-angle         4   64    5     100.00     108.23
-angle         4   64   13      45.00     109.50
-angle         5   64   20      45.00     102.60
-angle        20   64   20      45.00     102.60
-angle        13   64   20      45.00     109.50
-angle         4   64   20     100.00     108.23
-angle         4   64   48      45.00     109.50
-angle         5   64   48      45.00     109.50
-angle        20   64   48      45.00     109.50
-angle         5   64   52      45.00     108.23
-angle        13   64   52      45.00     109.50
-angle        20   64   52     100.00     108.23
-angle        52   64   52     140.00     119.90
-angle        25   65   25      33.00     109.47
-angle        25   66   25      33.00     109.47
-angle        78   77   78     150.00     180.00
-angle         6   79   11      62.00      98.90
-angle        13   79   13      62.00     102.00
-angle         5   79   13      75.00      96.40
-angle         5   79   23      74.00     108.70
-angle        13   79   23      74.00     108.90
-angle        23   79   23     104.00     119.00
-angle        13   79   24     100.00     103.00
-angle        23   79   24     120.00     107.00
-angle        13   79   44      62.00     102.00
-angle        23   79   44      74.00     108.90
-angle        13   79   48      62.00     102.00
-angle        23   79   48      74.00     107.20
-angle         5   79   48      75.00      96.40
-angle        24   79   48     100.00     103.00
-angle        13   79   82      62.00     102.00
-angle        46   80   60      35.00     126.80
-angle         2   80   60      70.00     128.60
-angle        13   80   60      70.00     128.60
-angle        46   80   84      35.00     126.80
-angle         2   80   84      70.00     125.00
-angle        13   80   84      70.00     125.00
-angle        60   80   84      85.00     106.40
-angle        12   81   57      70.00     132.80
-angle        48   81   57      70.00     132.80
-angle        57   81   60      70.00     104.40
-angle        12   81   60      85.00     122.70
-angle        48   81   60      85.00     122.70
-angle        13   82   16      70.00     125.00
-angle        16   82   24      70.00     125.00
-angle        16   82   44      70.00     120.20
-angle        20   82   49      35.00     117.00
-angle        16   82   49      35.00     125.00
-angle        49   82   57      35.00     120.00
-angle        57   82   57      70.00     120.00
-angle        13   82   57      70.00     125.00
-angle        48   82   57      70.00     125.00
-angle        56   82   57      70.00     126.20
-angle        49   82   61      35.00     120.00
-angle        16   82   61      70.00     113.60
-angle        16   82   61      70.00     115.00
-angle        20   82   61      70.00     115.00
-angle        57   82   61      70.00     120.00
-angle        13   82   61      70.00     125.00
-angle        44   82   61      70.00     126.10
-angle        24   82   61      70.00     126.20
-angle        57   82   79      70.00     120.00
-angle        61   82   79      70.00     120.00
-angle        20   82   86      70.00     122.00
-angle        61   82   86      70.00     130.00
-angle        57   82   87      70.00     106.20
-angle        56   82   87      70.00     127.70
-angle        49   83   61      35.00     120.00
-angle        48   83   61      70.00     111.00
-angle        13   83   61      70.00     124.50
-angle        49   83   84      35.00     128.20
-angle        61   83   84      70.00     111.00
-angle        13   83   84      70.00     130.70
-angle        13   84   16      70.00     125.00
-angle        13   84   20      70.00     121.60
-angle        16   84   24      70.00     125.00
-angle        20   84   49      35.00     113.40
-angle        16   84   49      35.00     125.00
-angle        48   84   49      35.00     130.70
-angle        49   84   50      35.00     130.70
-angle        20   84   50      70.00     110.00
-angle        49   84   57      35.00     121.60
-angle        13   84   57      70.00     121.60
-angle        48   84   57      70.00     121.60
-angle         3   84   57      85.00     120.00
-angle        57   84   58      35.00     120.00
-angle        13   84   61      70.00     118.90
-angle        49   84   80      35.00     120.00
-angle        57   84   80      70.00     108.70
-angle        49   84   83      35.00     130.70
-angle        57   84   83      70.00     106.30
-angle        20   84   83      70.00     108.00
-angle        16   84   83      70.00     111.00
-angle        13   84   83      70.00     130.70
-angle        13   84   84      70.00     120.00
-angle        57   84   84      70.00     120.00
-angle        61   84   84      70.00     120.00
-angle        20   84   86      70.00     121.60
-angle        57   84   86      70.00     121.60
-angle        49   84   87      35.00     132.10
-angle        57   84   87      70.00     107.70
-angle        20   84   87      70.00     110.60
-angle        16   84   87      70.00     111.00
-angle        61   84   87      70.00     111.90
-angle        13   84   87      70.00     132.10
-angle        48   84   87      70.00     132.10
-angle        86   84   87      70.00     132.10
-angle         3   84   87      85.00     120.00
-angle        49   85   57      35.00     120.00
-angle        13   85   57      70.00     121.60
-angle        49   85   85      35.00     130.70
-angle        57   85   85      70.00     106.30
-angle        13   85   85      70.00     130.70
-angle        48   86   48      63.00     120.00
-angle        48   86   56      70.00     124.00
-angle        48   86   82      63.00     120.00
-angle        48   86   83      63.00     120.00
-angle        48   86   84      63.00     120.00
-angle        48   86   86      63.00     120.00
-angle        56   86   86      70.00     124.00
-angle        48   86   87      63.00     120.00
-angle        48   86   88      63.00     120.00
-angle        49   87   60      35.00     120.00
-angle        46   87   60      35.00     126.80
-angle        13   87   60      70.00     128.60
-angle        49   87   84      35.00     125.70
-angle        46   87   84      35.00     126.80
-angle        84   87   84      70.00     103.80
-angle        82   87   84      70.00     110.40
-angle         2   87   84      70.00     125.00
-angle        13   87   84      70.00     125.00
-angle         3   87   84      70.00     130.00
-angle        60   87   84      85.00     106.40
-angle        84   87   86      70.00     125.70
-angle        49   87   87      35.00     127.50
-angle        60   87   87      70.00     107.30
-angle        84   87   87      70.00     107.30
-angle        86   87   87      70.00     127.50
-angle        84   87   88      70.00     103.80
-angle        48   88   49      35.00     128.60
-angle        49   88   61      35.00     118.90
-angle        13   88   61      70.00     118.90
-angle        19   88   61      70.00     118.90
-angle        61   88   87      70.00     111.90
-angle         4   89   90      80.00     134.00
-angle        90   89   91      70.00      91.00
-angle         4   89   91      80.00     134.00
-angle        13   90   89      55.00     127.00
-angle        89   90   91      50.00      94.00
-angle        13   90   91      50.00     126.00
-angle        24   91   46      35.00     108.00
-angle        13   91   46      35.00     114.30
-angle        44   91   46      35.00     114.30
-angle        46   91   46      35.00     114.30
-angle        16   91   46      37.50     108.00
-angle        46   91   47      35.00     109.50
-angle        46   91   89      37.50     110.00
-angle        24   91   89      70.00     117.00
-angle        46   91   90      35.00     111.00
-angle        16   91   90      55.00     109.00
-angle        91   91   91      30.00      79.20
-angle        13   91   91      37.50     117.20
-angle        44   91   91      37.50     117.20
-angle        46   91   91      37.50     117.20
-angle        24   91   91      37.50     126.00
-angle        16   91   91      55.00     128.00
-angle        89   91   91      63.00      85.00
-angle        47   91   91      63.00     114.00
-angle        90   91   91      80.00      89.00
-angle        13   95   13     172.80     120.00
-angle        13   95   46     144.00     120.00
-angle        13  101   45      35.00     109.50
-angle        45  101   45      43.60     106.40
-angle        45  101   48      50.00     112.50
-angle        13  101   48      50.00     120.50
-angle        13  102  103      80.00     117.50
-angle        48  102  103      80.00     117.50
-angle       103  102  103      80.00     125.00
-angle        25  103   25      10.00     109.50
-angle        25  103  102      10.00     109.50
-angle        13  104   13      45.00     109.50
-angle         3  105   10      70.00     117.60
-angle         3  105   13      70.00     117.60
-angle         3  105   45      35.00     119.20
-angle        45  105   47      35.00     119.20
-angle        13  105   47      70.00     121.20
-angle         3  105   47      70.00     121.60
-angle         3  105   51      70.00     117.60
-angle        47  105   51      70.00     121.20
-angle        45  105   60      30.00     125.80
-angle         6  105   60      70.00     125.80
-angle        10  105   60      70.00     125.80
-angle        13  105   60      70.00     125.80
-angle        51  105   60      70.00     125.80
-angle        45  105   62      30.00     128.80
-angle        60  105   62      70.00     105.40
-angle         6  105   62      70.00     128.80
-angle        10  105   62      70.00     128.80
-angle        13  105   62      70.00     128.80
-angle        51  105   62      70.00     128.80
-angle         4  106   24      20.00     109.50
-angle        24  106   24      20.00     109.50
-angle        13  107   13      50.00     118.00
-angle         3  107   13      50.00     121.90
-angle         1  108   13      35.00     110.50
-angle        13  108   13      60.00     110.00
-angle        13  108   20      60.00     100.00
-angle        20  108   20      60.00     110.00
-angle        13  108   21      35.00     110.50
-angle        45  108   45      35.00     109.50
-angle        13  108   45      35.00     110.50
-angle        46  108   46      35.00     109.50
-angle        13  108   46      35.00     110.50
-angle        13  108   65      35.00     110.50
-angle        13  108   66      35.00     110.50
-angle        13  108  108      50.00     112.00
-angle        46  109   48      35.00     123.30
-angle        46  109   50      35.00     120.00
-angle        13  109   50      70.00     124.00
-angle        46  109  109      35.00     120.00
-angle        13  109  109      70.00     124.00
-angle        50  109  109      70.00     124.00
-angle        48  109  109      85.00     117.00
-angle         4  110   47     160.00     180.00
-angle        47  110   47     160.00     180.00
-
-
-      ################################
-      ##                            ##
-      ##   Urey-Bradley Parameters  ##
-      ##                            ##
-      ################################
-
-
-ureybrad     35   34   35      38.25     1.5537
-
-
-      #####################################
-      ##                                 ##
-      ##  Improper Torsional Parameters  ##
-      ##                                 ##
-      #####################################
-
-
-imptors       0    0    3    4           21.000  180.0  2
-imptors       0    0    3   52           21.000  180.0  2
-imptors       0    0   24    0            5.000  180.0  2
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-
-      ############################
-      ##                        ##
-      ##  Torsional Parameters  ##
-      ##                        ##
-      ############################
-
-
-    ###################################################################
-    ##                                                               ##
-    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
-    ##                                                               ##
-    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
-    ##  values; the list below shows functional groups for which     ##
-    ##  these alternate (commented) values should be preferred; the  ##
-    ##  values are in the same order as in the full parameter list   ##
-    ##                                                               ##
-    ##    4    3    3   36      generic (default)                    ##
-    ##    4    3    3   36      dicarbonyls                          ##
-    ##   36    3    3   36      hydrocarbon (default)                ##
-    ##   36    3    3   36      dicarbonyls                          ##
-    ##   13    3    5    7      carboxylic acid (default)            ##
-    ##   13    3    5    7      1,2-diacid monoanion                 ##
-    ##    4    3   13   13      peptide (default)                    ##
-    ##    4    3   13   13      propanamide                          ##
-    ##    4    3   13   13      carboxylic acid                      ##
-    ##    4    3   13   13      dicarboxylic acid                    ##
-    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    4    3   13   13      1,2-diacid monoanion                 ##
-    ##    5    3   13   13      carboxylic acid (default)            ##
-    ##    5    3   13   13      dicarboxylic acid                    ##
-    ##   35    3   13   13      peptide psi' (default)               ##
-    ##   35    3   13   13      propanamide                          ##
-    ##   35    3   13   13      beta-3-peptide, last psi             ##
-    ##    4    3   29   13      esters (default)                     ##
-    ##    4    3   29   13      benzoic esters                       ##
-    ##    7    5   13   13      alcohols (default)                   ##
-    ##    7    5   13   13      trifluoroethanol                     ##
-    ##    7    5   13   13      hexopyranoses                        ##
-    ##    7    5   13   36      alcohols (default)                   ##
-    ##    7    5   13   36      axial cyclohexanol                   ##
-    ##    7    5   13   36      trifluoroethanol                     ##
-    ##    0   13   13   13      alcohols, ethers (default)           ##
-    ##    0   13   13   13      hexopyranoses                        ##
-    ##    3   13   13    3      dicarboxylic acid (default)          ##
-    ##    3   13   13    3      1,2-diacid monoanion                 ##
-    ##    3   13   13   13      butanamide (default)                 ##
-    ##    3   13   13   13      carboxylate ion                      ##
-    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    3   13   13   36      all carbonyls (default)              ##
-    ##    3   13   13   36      dicarboxylic acid                    ##
-    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
-    ##    5   13   13    5      diols only (default)                 ##
-    ##    5   13   13    5      triols only                          ##
-    ##    5   13   13    5      hexopyranoses                        ##
-    ##   13   13   13   13      hydrocarbon (default)                ##
-    ##   13   13   13   13      perfluoroalkane                      ##
-    ##   13   13   13   35      peptide chi-1 (default)              ##
-    ##   13   13   13   35      N-propylformamide                    ##
-    ##   36   13   13   69      generic (default)                    ##
-    ##   36   13   13   69      sulfone                              ##
-    ##   13   13   33   13      amine (default)                      ##
-    ##   13   13   33   13      exocyclic amine                      ##
-    ##   13   13   33   13      exocyclic 1,4-diamine                ##
-    ##   13   13   33   34      amine (default)                      ##
-    ##   13   13   33   34      azetidine, 4-ring                    ##
-    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
-    ##   13   13   33   34      cyclic amine                         ##
-    ##   13   13   33   34      cyclic 1,4-diamine                   ##
-    ##   13   13   35    3      peptide phi' (default)               ##
-    ##   13   13   35    3      N-ethylformamide                     ##
-    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
-    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
-    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
-    ##   36   13   35    3      peptide phi'' (default)              ##
-    ##   36   13   35    3      N-methylformamide                    ##
-    ##   13   13   47    0      imidazole, indole, purine (default)  ##
-    ##   13   13   47    0      nucleoside chi                       ##
-    ##   13   13   47   52      nucleoside (default)                 ##
-    ##   13   13   47   52      imidazole, indole, purine            ##
-    ##   29   13   47    0      imidazole, indole, purine (default)  ##
-    ##   29   13   47    0      nucleoside chi                       ##
-    ##   29   13   95   52      nucleoside (default)                 ##
-    ##   29   13   95   52      imidazole, indole, purine            ##
-    ##   13   13   97   13      generic (default)                    ##
-    ##   13   13   97   13      generic                              ##
-    ##   17   15   38    0      aromatic thiol (default)             ##
-    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
-    ##   13   29   54   42      phosphonates (default)               ##
-    ##   13   29   54   42      dimethyl phosphate                   ##
-    ##   34   35   72   16      diaryl amine (default)               ##
-    ##   34   35   72   16      aniline-like                         ##
-    ##   34   35   72   29      diaryl amine (default)               ##
-    ##   34   35   72   29      aniline-like                         ##
-    ##   13   40   40   37      diene (default)                      ##
-    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
-    ##    0   46   72    0      generic (default)                    ##
-    ##    0   46   72    0      generic                              ##
-    ##    0   47   72    0      generic (default)                    ##
-    ##    0   47   72    0      generic                              ##
-    ##    0   47   74    0      generic (default)                    ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   51   72    0      generic (default)                    ##
-    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
-    ##    0   72   77    0      generic (default)                    ##
-    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
-    ##                                                               ##
-    ###################################################################
-
-
-torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
-torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
-torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
-torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
-torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
-torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
-#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
-#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
-torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
-#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
-torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
-torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
-torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
-torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
-#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
-#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
-torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
-#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
-torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
-torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
-#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
-#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
-torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
-#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
-#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
-torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
-torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
-torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
-torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
-torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
-torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
-#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
-torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
-#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
-#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
-torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
-torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
-torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
-torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
-torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
-torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      13   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   79      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
-torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
-torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      24   13   13   48      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      24   13   13   80      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   47      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      46   13   13   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   51      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   53      0.000 0.0 1   0.000 180.0 2   0.384 0.0 3
-torsion      46   13   13   55      0.000 0.0 1   0.000 180.0 2  -0.582 0.0 3
-torsion      46   13   13   59      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   62      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   79      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-#torsion     36   13   13   69      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   13   80      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   82      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   83      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   84      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   87      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   88      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13  102      0.000 0.0 1   0.000 180.0 2  -0.225 0.0 3
-torsion      46   13   13  104      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13  107      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      46   13   13  108      0.000 0.0 1   0.000 180.0 2   0.450 0.0 3
-torsion      46   13   13  109      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      48   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   13   13  108      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
-torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
-torsion      46   13   15   17      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
-torsion      13   13   16   13      0.925 0.0 1  -0.576 180.0 2   0.677 0.0 3
-torsion      13   13   16   16      1.941 0.0 1  -0.836 180.0 2   0.935 0.0 3
-torsion      46   13   16   13      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion      46   13   16   16      0.000 0.0 1   0.000 180.0 2   0.558 0.0 3
-torsion      46   13   16   48      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion       0   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   20   13     -0.521 0.0 1  -2.018 180.0 2   1.996 0.0 3
-torsion      56   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      57   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      13   13   20    3     -1.220 0.0 1  -0.126 180.0 2   0.422 0.0 3
-torsion      13   13   20   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   13   20   64     -1.420 0.0 1  -0.620 180.0 2   0.100 0.0 3
-torsion      46   13   20    0      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20    3      0.000 0.0 1   0.000 180.0 2   0.198 0.0 3
-torsion      46   13   20   47      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   48      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   51      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   64      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   44   13      0.416 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.536 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.464 0.0 1  -0.128 180.0 2   0.695 0.0 3
-torsion      13   13   44   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
-#torsion     13   13   33   34      0.200 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.819 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      1.522 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   44   13      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion      46   13   44   45      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   44   48      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion       0   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   24    3     -2.365 0.0 1   0.912 180.0 2  -0.850 0.0 3
-torsion       3   13   24   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion       3   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24    3      0.000 0.0 1   0.462 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3      1.130 0.0 1  -1.420 180.0 2   0.440 0.0 3
-torsion      13   13   24   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   35   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      13   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   79      2.929 0.0 1  -2.533 180.0 2   0.497 0.0 3
-torsion      13   13   24   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46   13   24    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     36   13   35    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13   24   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   79      1.362 0.0 1  -1.457 180.0 2   0.149 0.0 3
-torsion      48   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion       0   13   47   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion       0   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   50      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   47   13      2.817 0.0 1  -0.169 180.0 2   0.543 0.0 3
-torsion      13   13   47   47      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      13   13   47   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   47   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   47   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13   47   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47  110      0.000 0.0 1   0.000 180.0 2  -0.250 0.0 3
-torsion      47   13   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   13   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   48   48      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   48   56     -0.500 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      21   13   48   48      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      64   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65   13   48   48      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       0   13   50   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   50   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      13   13   51    0      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion      13   13   51   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   51   20      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion      13   13   53   45      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   53   13      0.000 0.0 1   0.000 180.0 2   0.302 0.0 3
-torsion      46   13   53   45      0.000 0.0 1   0.000 180.0 2   0.261 0.0 3
-torsion      46   13   53   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   53   54      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   55   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      13   13   55   48      1.829 0.0 1   0.243 180.0 2  -0.498 0.0 3
-torsion      13   13   55   54     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   55   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   48      0.000 0.0 1   0.000 180.0 2   0.177 0.0 3
-torsion      13   13   56   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   57    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   57    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-#torsion     13   13   47    0      0.000 0.0 1  -0.576 180.0 2   0.000 0.0 3
-torsion      13   13   57   62      2.756 0.0 1  -0.872 180.0 2  -3.680 0.0 3
-#torsion     13   13   47   52     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13   57   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13   57    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-#torsion     29   13   47    0      0.000 0.0 1  -1.876 180.0 2   0.000 0.0 3
-torsion      20   13   57   62     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13   57   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   59   56      0.000 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      46   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   64   20      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      46   13   64   52      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      48   13   64   20      2.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   13   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   79    5      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   13      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   23      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   48      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      13   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   84     -0.714 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   84      0.000 0.0 1   0.000 180.0 2  -0.480 0.0 3
-torsion      13   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   84    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   84   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      21   13   84    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   87    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   87    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   91   91      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   95   13      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13   95   46      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13  102  103      0.000 0.0 1   0.400 180.0 2   0.000 0.0 3
-torsion      46   13  102  103      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  104   13      1.000 0.0 1  -0.500 180.0 2   0.500 0.0 3
-torsion      46   13  104   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       0   13  105    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  105    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   62     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13  105    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   62      3.132 0.0 1  -1.491 180.0 2   2.744 0.0 3
-#torsion     29   13   95   52     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion       3   13  107   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion      13   13  107    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      13   13  107   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   97   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      46   13  107    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13  107   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  107   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   13      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   45      0.000 0.0 1   0.000 180.0 2   0.260 0.0 3
-torsion      46   13  108   13      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      46   13  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  108   45      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      13   13  109  109      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13  109   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      17   15   48    0      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-#torsion     17   15   38    0     -3.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      17   15   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      13   16   16   13      0.000 0.0 1  -7.414 180.0 2   1.705 0.0 3
-torsion      13   16   48   48      0.000 0.0 1   0.600 180.0 2   0.000 0.0 3
-torsion      13   16   48   56      1.600 0.0 1   5.100 180.0 2   0.000 0.0 3
-torsion      13   16   59   56      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
-torsion      84   16   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   16   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   83      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   16   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   19   19    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   20   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   47   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   47   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   47   47     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   47   50     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       3   20   48   48      0.000 0.0 1   2.500 180.0 2   0.000 0.0 3
-torsion      13   20   48   48      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   48   56      0.400 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      64   20   48   48      0.000 0.0 1   2.990 180.0 2   0.000 0.0 3
-torsion      13   20   51    5     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   51   20     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   59   56      0.000 0.0 1   5.200 180.0 2   0.000 0.0 3
-torsion       0   20   64   52      0.000 0.0 1   0.000 180.0 2   0.562 0.0 3
-torsion      13   20   64   13      3.500 0.0 1  -3.300 180.0 2   1.500 0.0 3
-torsion      13   20   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     13   29   54   42      0.900 0.0 1  -2.930 180.0 2   2.640 0.0 3
-torsion      48   20   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      84   20   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   20   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   87      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion     108   20  108   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   20  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   44   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      45   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   48   48     -7.582 0.0 1   3.431 180.0 2   3.198 0.0 3
-torsion      45   44   48   48      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      59   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      59   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      45   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   24   79   48      2.074 0.0 1  -2.966 180.0 2   2.473 0.0 3
-torsion      45   24   79   48      1.671 0.0 1  -4.901 180.0 2   0.669 0.0 3
-torsion      13   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   16      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   29      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   84   84      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      45   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      47   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   24   91   89     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion       3   24   91   91     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      45   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   89      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   24  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   24      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   20      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      19   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      20   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   21     -1.600 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   48   48      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
-torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   47   48   56      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      13   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      24   47   50    3      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   47   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86   24      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   47   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      13   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      44   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   55   0.0 0. 1  1.62 180. 2  0.0 0. 3  -0.44 180. 4
-torsion      48   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      48   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      56   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      56   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      48   48   53   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   53   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      48   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      55   48   55   13      0.000 0.0 1   7.936 180.0 2   0.000 0.0 3
-torsion      55   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      60   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion       0   48   56    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       0   48   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   79   13      0.000 0.0 1  -0.900 180.0 2   0.000 0.0 3
-torsion      48   48   79   24      1.656 0.0 1  -0.768 180.0 2  -0.117 0.0 3
-torsion      48   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48  101   13      0.000 0.0 1   3.651 180.0 2   0.000 0.0 3
-torsion      48   48  102  103      0.000 0.0 1   1.150 180.0 2   0.000 0.0 3
-torsion      48   48  109   13      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
-torsion      48   48  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      48   48  109  109      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion       0   50   50   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       3   50   50    3      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   50   50   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-#torsion     13   40   40   37      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion      46   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50   50   47      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-torsion      13   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50  109   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109   13      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-torsion      13   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   53   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   55   59    0      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      13   56   56   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   56   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   56   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-#torsion      0   46   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion      48   56   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   56   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   57   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      45   57   60    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   57   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   57   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   57   81    0      0.000 0.0 1   3.050 180.0 2   0.000 0.0 3
-torsion       0   57   82    0      0.000 0.0 1   4.650 180.0 2   0.000 0.0 3
-#torsion      0   47   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   57   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion      45   57   82    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   57   84    0      0.000 0.0 1   2.800 180.0 2   0.000 0.0 3
-#torsion      0   47   74    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-#torsion      0   47   74    0      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      45   57   84    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      61   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      84   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   60   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   60   61    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   60   80    0      0.000 0.0 1   3.350 180.0 2   0.000 0.0 3
-torsion       0   60   81    0      0.000 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       0   60   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      60   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   61    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   62    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-#torsion      0   51   72    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   82   49      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion      83   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   83    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
-torsion      82   61   83   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   61   83   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   84    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   61   88   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   80   84    0      0.000 0.0 1  13.050 180.0 2   0.000 0.0 3
-torsion       0   82   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      16   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      20   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   82   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-#torsion      0   72   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84   16      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      61   83   84   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      84   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      16   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      20   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      16   84   88   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
-torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the set needed for proteins; the values were  ##
-    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
-    ##  most of the added values are for HIP or N-terminal AAs;   ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the values needed for selected organics       ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge        1              -0.2200
-charge        2               0.2200
-charge        3               0.5500
-charge        4              -0.5000
-charge        5              -0.5800
-charge        6               0.0800
-charge        7               0.4500
-charge        8               0.0000
-charge        9               0.0000
-charge       10               0.0000
-charge       11               0.0000
-charge       12               0.0000
-charge       13               0.0000
-charge       14               0.0000
-charge       15               0.0000
-charge       16               0.0000
-charge       17               0.0000
-charge       18               0.0000
-charge       19               0.0000
-charge       20              -0.7000
-charge       21               0.4350
-charge       22               0.2650
-charge       23               0.2650
-charge       24              -0.4700
-charge       25              -0.4500
-charge       26              -0.4700
-charge       27              -0.3000
-charge       28               0.2350
-charge       29               0.2700
-charge       30               0.1800
-charge       31               0.1800
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-charge      766              -0.5000
-charge      767              -0.5600
-charge      768              -0.6000
-charge      769               0.0000
-charge      770              -0.1000
-charge      771               0.2900
-charge      772               0.0900
-charge      773               0.1500
-charge      774               0.2100
-charge      775               0.2700
-charge      776               0.0960
-charge      777              -0.0390
-charge      778               0.0270
-charge      779               0.0110
-charge      780               0.0740
-charge      781              -0.0290
-charge      782               0.7000
-charge      783              -0.3520
-charge      784              -0.7090
-charge      785               0.3170
-charge      786              -0.2200
-charge      787               0.0200
-charge      788               0.1000
-charge      789               0.1200
-charge      790               0.2200
-charge      791               0.3600
-charge      792               0.2400
-charge      793               0.1200
-charge      794               0.4800
-charge      795              -0.1200
-charge      796               0.2500
-charge      797               0.1500
-charge      798              -0.0800
-charge      799              -0.1060
-charge      800              -0.2000
-charge      801              -0.0060
-charge      802               0.1030
-charge      803               0.0970
-charge      804               0.2000
-charge      805              -0.2000
-charge      806              -0.0060
-charge      807               0.1030
-charge      808               0.0970
-charge      809               0.2000
-charge      810              -0.0800
-charge      811              -0.0800
-charge      812              -0.0800
-charge      813               0.1000
-charge      814              -0.2500
-charge      815               0.6000
-charge      816              -0.1500
-charge      817              -0.0250
-charge      818              -0.0450
-charge      819               0.1450
-charge      820               0.8880
-charge      821               1.0030
-charge      822              -0.6580
-charge      823              -0.6340
-charge      824               0.4110
-charge      825              -0.4420
-charge      826               0.4350
-charge      827               0.2250
-charge      828               0.2550
-charge      829              -0.0340
-charge      830               0.0030
-charge      831               0.3000
-charge      832              -0.0400
-charge      833              -0.0575
-charge      834               2.0000
-charge      835              -0.0700
-charge      836               0.0300
-charge      837               0.1300
-charge      838              -0.1300
-charge      839               0.1000
-charge      840              -0.6850
-charge      841               0.1550
-charge      842              -0.1000
-charge      843              -0.4270
-charge      844               0.2180
-charge      845               0.6000
-charge      846              -0.6000
-charge      847              -0.3600
-charge      848               0.0000
-charge      849               0.0600
-charge      850               0.1200
-charge      851               0.1800
-charge      852               0.0600
-charge      853               0.5700
-charge      854              -0.5700
-charge      855               0.0000
-charge      856               0.0200
-charge      857              -0.0400
-charge      858               0.0000
-charge      859               0.0600
-charge      860              -0.0700
-charge      861              -0.1400
-charge      862               0.1700
-charge      863               0.1100
-charge      864               0.1500
-charge      865               0.1700
-charge      866               1.0000
-charge      867               0.8500
-charge      868               0.7000
-charge      869               0.5500
-charge      870              -0.1000
-charge      871              -0.4300
-charge      872              -0.3700
-charge      873              -0.3100
-charge      874              -0.2500
-charge      875              -1.0000
-charge      876              -1.0000
-charge      877              -1.0000
-charge      878              -1.0000
-charge      879               1.0000
-charge      880               1.0000
-charge      881               1.0000
-charge      882               1.0000
-charge      883               1.0000
-charge      884               2.0000
-charge      885               2.0000
-charge      886               2.0000
-charge      887               2.0000
-charge      888              -0.0500
-charge      889               0.0500
-charge      890               0.1500
-charge      891               0.2500
-charge      892               0.1000
-charge      893               0.1150
-charge      894               0.1350
-charge      895               0.0150
-charge      896               0.1550
-charge      897               0.0000
-charge      898              -0.1150
-charge      899               0.1500
-charge      900              -0.2500
-charge      901              -0.1000
-charge      902               0.0500
-charge      903              -0.1000
-charge      904               0.2000
-charge      905              -0.2500
-charge      906               0.0880
-
-
-      ########################################
-      ##                                    ##
-      ##  Biopolymer Atom Type Conversions  ##
-      ##                                    ##
-      ########################################
-
-
-biotype       1    N       "Glycine"                         180
-biotype       2    CA      "Glycine"                         165
-biotype       3    C       "Glycine"                         177
-biotype       4    HN      "Glycine"                         183
-biotype       5    O       "Glycine"                         178
-biotype       6    HA      "Glycine"                          85
-biotype       7    N       "Alanine"                         180
-biotype       8    CA      "Alanine"                         166
-biotype       9    C       "Alanine"                         177
-biotype      10    HN      "Alanine"                         183
-biotype      11    O       "Alanine"                         178
-biotype      12    HA      "Alanine"                          85
-biotype      13    CB      "Alanine"                          80
-biotype      14    HB      "Alanine"                          85
-biotype      15    N       "Valine"                          180
-biotype      16    CA      "Valine"                          166
-biotype      17    C       "Valine"                          177
-biotype      18    HN      "Valine"                          183
-biotype      19    O       "Valine"                          178
-biotype      20    HA      "Valine"                           85
-biotype      21    CB      "Valine"                           82
-biotype      22    HB      "Valine"                           85
-biotype      23    CG1     "Valine"                           80
-biotype      24    HG1     "Valine"                           85
-biotype      25    CG2     "Valine"                           80
-biotype      26    HG2     "Valine"                           85
-biotype      27    N       "Leucine"                         180
-biotype      28    CA      "Leucine"                         166
-biotype      29    C       "Leucine"                         177
-biotype      30    HN      "Leucine"                         183
-biotype      31    O       "Leucine"                         178
-biotype      32    HA      "Leucine"                          85
-biotype      33    CB      "Leucine"                          81
-biotype      34    HB      "Leucine"                          85
-biotype      35    CG      "Leucine"                          82
-biotype      36    HG      "Leucine"                          85
-biotype      37    CD1     "Leucine"                          80
-biotype      38    HD1     "Leucine"                          85
-biotype      39    CD2     "Leucine"                          80
-biotype      40    HD2     "Leucine"                          85
-biotype      41    N       "Isoleucine"                      180
-biotype      42    CA      "Isoleucine"                      166
-biotype      43    C       "Isoleucine"                      177
-biotype      44    HN      "Isoleucine"                      183
-biotype      45    O       "Isoleucine"                      178
-biotype      46    HA      "Isoleucine"                       85
-biotype      47    CB      "Isoleucine"                       82
-biotype      48    HB      "Isoleucine"                       85
-biotype      49    CG1     "Isoleucine"                       80
-biotype      50    HG1     "Isoleucine"                       85
-biotype      51    CG2     "Isoleucine"                       81
-biotype      52    HG2     "Isoleucine"                       85
-biotype      53    CD      "Isoleucine"                       80
-biotype      54    HD      "Isoleucine"                       85
-biotype      55    N       "Serine"                          180
-biotype      56    CA      "Serine"                          166
-biotype      57    C       "Serine"                          177
-biotype      58    HN      "Serine"                          183
-biotype      59    O       "Serine"                          178
-biotype      60    HA      "Serine"                           85
-biotype      61    CB      "Serine"                           99
-biotype      62    HB      "Serine"                           85
-biotype      63    OG      "Serine"                           96
-biotype      64    HG      "Serine"                           97
-biotype      65    N       "Threonine"                       180
-biotype      66    CA      "Threonine"                       166
-biotype      67    C       "Threonine"                       177
-biotype      68    HN      "Threonine"                       183
-biotype      69    O       "Threonine"                       178
-biotype      70    HA      "Threonine"                        85
-biotype      71    CB      "Threonine"                       100
-biotype      72    HB      "Threonine"                        85
-biotype      73    OG1     "Threonine"                        96
-biotype      74    HG1     "Threonine"                        97
-biotype      75    CG2     "Threonine"                        80
-biotype      76    HG2     "Threonine"                        85
-biotype      77    N       "Cysteine (SH)"                   180
-biotype      78    CA      "Cysteine (SH)"                   166
-biotype      79    C       "Cysteine (SH)"                   177
-biotype      80    HN      "Cysteine (SH)"                   183
-biotype      81    O       "Cysteine (SH)"                   178
-biotype      82    HA      "Cysteine (SH)"                    85
-biotype      83    CB      "Cysteine (SH)"                   148
-biotype      84    HB      "Cysteine (SH)"                    85
-biotype      85    SG      "Cysteine (SH)"                   142
-biotype      86    HG      "Cysteine (SH)"                   146
-biotype      87    N       "Cystine (SS)"                    180
-biotype      88    CA      "Cystine (SS)"                    166
-biotype      89    C       "Cystine (SS)"                    177
-biotype      90    HN      "Cystine (SS)"                    183
-biotype      91    O       "Cystine (SS)"                    178
-biotype      92    HA      "Cystine (SS)"                     85
-biotype      93    CB      "Cystine (SS)"                    156
-biotype      94    HB      "Cystine (SS)"                     85
-biotype      95    SG      "Cystine (SS)"                    145
-biotype      96    N       "Cysteine (S-)"                    -1
-biotype      97    CA      "Cysteine (S-)"                    -1
-biotype      98    C       "Cysteine (S-)"                    -1
-biotype      99    HN      "Cysteine (S-)"                    -1
-biotype     100    O       "Cysteine (S-)"                    -1
-biotype     101    HA      "Cysteine (S-)"                    -1
-biotype     102    CB      "Cysteine (S-)"                    -1
-biotype     103    HB      "Cysteine (S-)"                    -1
-biotype     104    SG      "Cysteine (S-)"                    -1
-biotype     105    N       "Proline"                         181
-biotype     106    CA      "Proline"                         188
-biotype     107    C       "Proline"                         177
-biotype     108    O       "Proline"                         178
-biotype     109    HA      "Proline"                          85
-biotype     110    CB      "Proline"                          81
-biotype     111    HB      "Proline"                          85
-biotype     112    CG      "Proline"                          81
-biotype     113    HG      "Proline"                          85
-biotype     114    CD      "Proline"                         187
-biotype     115    HD      "Proline"                          85
-biotype     116    N       "Phenylalanine"                   180
-biotype     117    CA      "Phenylalanine"                   166
-biotype     118    C       "Phenylalanine"                   177
-biotype     119    HN      "Phenylalanine"                   183
-biotype     120    O       "Phenylalanine"                   178
-biotype     121    HA      "Phenylalanine"                    85
-biotype     122    CB      "Phenylalanine"                    94
-biotype     123    HB      "Phenylalanine"                    85
-biotype     124    CG      "Phenylalanine"                    90
-biotype     125    CD      "Phenylalanine"                    90
-biotype     126    HD      "Phenylalanine"                    91
-biotype     127    CE      "Phenylalanine"                    90
-biotype     128    HE      "Phenylalanine"                    91
-biotype     129    CZ      "Phenylalanine"                    90
-biotype     130    HZ      "Phenylalanine"                    91
-biotype     131    N       "Tyrosine"                        180
-biotype     132    CA      "Tyrosine"                        166
-biotype     133    C       "Tyrosine"                        177
-biotype     134    HN      "Tyrosine"                        183
-biotype     135    O       "Tyrosine"                        178
-biotype     136    HA      "Tyrosine"                         85
-biotype     137    CB      "Tyrosine"                         94
-biotype     138    HB      "Tyrosine"                         85
-biotype     139    CG      "Tyrosine"                         90
-biotype     140    CD      "Tyrosine"                         90
-biotype     141    HD      "Tyrosine"                         91
-biotype     142    CE      "Tyrosine"                         90
-biotype     143    HE      "Tyrosine"                         91
-biotype     144    CZ      "Tyrosine"                        108
-biotype     145    OH      "Tyrosine"                        109
-biotype     146    HH      "Tyrosine"                        110
-biotype     147    N       "Tyrosine (O-)"                    -1
-biotype     148    CA      "Tyrosine (O-)"                    -1
-biotype     149    C       "Tyrosine (O-)"                    -1
-biotype     150    HN      "Tyrosine (O-)"                    -1
-biotype     151    O       "Tyrosine (O-)"                    -1
-biotype     152    HA      "Tyrosine (O-)"                    -1
-biotype     153    CB      "Tyrosine (O-)"                    -1
-biotype     154    HB      "Tyrosine (O-)"                    -1
-biotype     155    CG      "Tyrosine (O-)"                    -1
-biotype     156    CD      "Tyrosine (O-)"                    -1
-biotype     157    HD      "Tyrosine (O-)"                    -1
-biotype     158    CE      "Tyrosine (O-)"                    -1
-biotype     159    HE      "Tyrosine (O-)"                    -1
-biotype     160    CZ      "Tyrosine (O-)"                    -1
-biotype     161    OH      "Tyrosine (O-)"                    -1
-biotype     162    N       "Tryptophan"                      180
-biotype     163    CA      "Tryptophan"                      166
-biotype     164    C       "Tryptophan"                      177
-biotype     165    HN      "Tryptophan"                      183
-biotype     166    O       "Tryptophan"                      178
-biotype     167    HA      "Tryptophan"                       85
-biotype     168    CB      "Tryptophan"                       81
-biotype     169    HB      "Tryptophan"                       85
-biotype     170    CG      "Tryptophan"                      441
-biotype     171    CD1     "Tryptophan"                      455
-biotype     172    HD1     "Tryptophan"                       91
-biotype     173    CD2     "Tryptophan"                      442
-biotype     174    NE1     "Tryptophan"                      444
-biotype     175    HE1     "Tryptophan"                      445
-biotype     176    CE2     "Tryptophan"                      443
-biotype     177    CE3     "Tryptophan"                       90
-biotype     178    HE3     "Tryptophan"                       91
-biotype     179    CZ2     "Tryptophan"                       90
-biotype     180    HZ2     "Tryptophan"                       91
-biotype     181    CZ3     "Tryptophan"                       90
-biotype     182    HZ3     "Tryptophan"                       91
-biotype     183    CH2     "Tryptophan"                       90
-biotype     184    HH2     "Tryptophan"                       91
-biotype     185    N       "Histidine (+)"                   180
-biotype     186    CA      "Histidine (+)"                   166
-biotype     187    C       "Histidine (+)"                   177
-biotype     188    HN      "Histidine (+)"                   183
-biotype     189    O       "Histidine (+)"                   178
-biotype     190    HA      "Histidine (+)"                    85
-biotype     191    CB      "Histidine (+)"                   446
-biotype     192    HB      "Histidine (+)"                    85
-biotype     193    CG      "Histidine (+)"                   451
-biotype     194    ND1     "Histidine (+)"                   453
-biotype     195    HD1     "Histidine (+)"                   454
-biotype     196    CD2     "Histidine (+)"                   451
-biotype     197    HD2     "Histidine (+)"                    91
-biotype     198    CE1     "Histidine (+)"                   450
-biotype     199    HE1     "Histidine (+)"                    91
-biotype     200    NE2     "Histidine (+)"                   453
-biotype     201    HE2     "Histidine (+)"                   454
-biotype     202    N       "Histidine (HD)"                  180
-biotype     203    CA      "Histidine (HD)"                  166
-biotype     204    C       "Histidine (HD)"                  177
-biotype     205    HN      "Histidine (HD)"                  183
-biotype     206    O       "Histidine (HD)"                  178
-biotype     207    HA      "Histidine (HD)"                   85
-biotype     208    CB      "Histidine (HD)"                  446
-biotype     209    HB      "Histidine (HD)"                   85
-biotype     210    CG      "Histidine (HD)"                  449
-biotype     211    ND1     "Histidine (HD)"                  444
-biotype     212    HD1     "Histidine (HD)"                  445
-biotype     213    CD2     "Histidine (HD)"                  448
-biotype     214    HD2     "Histidine (HD)"                   91
-biotype     215    CE1     "Histidine (HD)"                  447
-biotype     216    HE1     "Histidine (HD)"                   91
-biotype     217    NE2     "Histidine (HD)"                  452
-biotype     218    N       "Histidine (HE)"                  180
-biotype     219    CA      "Histidine (HE)"                  166
-biotype     220    C       "Histidine (HE)"                  177
-biotype     221    HN      "Histidine (HE)"                  183
-biotype     222    O       "Histidine (HE)"                  178
-biotype     223    HA      "Histidine (HE)"                   85
-biotype     224    CB      "Histidine (HE)"                  446
-biotype     225    HB      "Histidine (HE)"                   85
-biotype     226    CG      "Histidine (HE)"                  448
-biotype     227    ND1     "Histidine (HE)"                  452
-biotype     228    CD2     "Histidine (HE)"                  449
-biotype     229    HD2     "Histidine (HE)"                   91
-biotype     230    CE1     "Histidine (HE)"                  447
-biotype     231    HE1     "Histidine (HE)"                   91
-biotype     232    NE2     "Histidine (HE)"                  444
-biotype     233    HE2     "Histidine (HE)"                  445
-biotype     234    N       "Aspartic Acid"                   180
-biotype     235    CA      "Aspartic Acid"                   166
-biotype     236    C       "Aspartic Acid"                   177
-biotype     237    HN      "Aspartic Acid"                   183
-biotype     238    O       "Aspartic Acid"                   178
-biotype     239    HA      "Aspartic Acid"                    85
-biotype     240    CB      "Aspartic Acid"                   216
-biotype     241    HB      "Aspartic Acid"                    85
-biotype     242    CG      "Aspartic Acid"                   213
-biotype     243    OD      "Aspartic Acid"                   214
-biotype     244    N       "Aspartic Acid (COOH)"             -1
-biotype     245    CA      "Aspartic Acid (COOH)"             -1
-biotype     246    C       "Aspartic Acid (COOH)"             -1
-biotype     247    HN      "Aspartic Acid (COOH)"             -1
-biotype     248    O       "Aspartic Acid (COOH)"             -1
-biotype     249    HA      "Aspartic Acid (COOH)"             -1
-biotype     250    CB      "Aspartic Acid (COOH)"             -1
-biotype     251    HB      "Aspartic Acid (COOH)"             -1
-biotype     252    CG      "Aspartic Acid (COOH)"             -1
-biotype     253    OD1     "Aspartic Acid (COOH)"             -1
-biotype     254    OD2     "Aspartic Acid (COOH)"             -1
-biotype     255    HD2     "Aspartic Acid (COOH)"             -1
-biotype     256    N       "Asparagine"                      180
-biotype     257    CA      "Asparagine"                      166
-biotype     258    C       "Asparagine"                      177
-biotype     259    HN      "Asparagine"                      183
-biotype     260    O       "Asparagine"                      178
-biotype     261    HA      "Asparagine"                       85
-biotype     262    CB      "Asparagine"                       81
-biotype     263    HB      "Asparagine"                       85
-biotype     264    CG      "Asparagine"                      177
-biotype     265    OD1     "Asparagine"                      178
-biotype     266    ND2     "Asparagine"                      179
-biotype     267    HD2     "Asparagine"                      182
-biotype     268    N       "Glutamic Acid"                   180
-biotype     269    CA      "Glutamic Acid"                   166
-biotype     270    C       "Glutamic Acid"                   177
-biotype     271    HN      "Glutamic Acid"                   183
-biotype     272    O       "Glutamic Acid"                   178
-biotype     273    HA      "Glutamic Acid"                    85
-biotype     274    CB      "Glutamic Acid"                    81
-biotype     275    HB      "Glutamic Acid"                    85
-biotype     276    CG      "Glutamic Acid"                   216
-biotype     277    HG      "Glutamic Acid"                    85
-biotype     278    CD      "Glutamic Acid"                   213
-biotype     279    OE      "Glutamic Acid"                   214
-biotype     280    N       "Glutamic Acid (COOH)"             -1
-biotype     281    CA      "Glutamic Acid (COOH)"             -1
-biotype     282    C       "Glutamic Acid (COOH)"             -1
-biotype     283    HN      "Glutamic Acid (COOH)"             -1
-biotype     284    O       "Glutamic Acid (COOH)"             -1
-biotype     285    HA      "Glutamic Acid (COOH)"             -1
-biotype     286    CB      "Glutamic Acid (COOH)"             -1
-biotype     287    HB      "Glutamic Acid (COOH)"             -1
-biotype     288    CG      "Glutamic Acid (COOH)"             -1
-biotype     289    HG      "Glutamic Acid (COOH)"             -1
-biotype     290    CD      "Glutamic Acid (COOH)"             -1
-biotype     291    OE1     "Glutamic Acid (COOH)"             -1
-biotype     292    OE2     "Glutamic Acid (COOH)"             -1
-biotype     293    HE2     "Glutamic Acid (COOH)"             -1
-biotype     294    N       "Glutamine"                       180
-biotype     295    CA      "Glutamine"                       166
-biotype     296    C       "Glutamine"                       177
-biotype     297    HN      "Glutamine"                       183
-biotype     298    O       "Glutamine"                       178
-biotype     299    HA      "Glutamine"                        85
-biotype     300    CB      "Glutamine"                        81
-biotype     301    HB      "Glutamine"                        85
-biotype     302    CG      "Glutamine"                        81
-biotype     303    HG      "Glutamine"                        85
-biotype     304    CD      "Glutamine"                       177
-biotype     305    OE1     "Glutamine"                       178
-biotype     306    NE2     "Glutamine"                       179
-biotype     307    HE2     "Glutamine"                       182
-biotype     308    N       "Methionine"                      180
-biotype     309    CA      "Methionine"                      166
-biotype     310    C       "Methionine"                      177
-biotype     311    HN      "Methionine"                      183
-biotype     312    O       "Methionine"                      178
-biotype     313    HA      "Methionine"                       85
-biotype     314    CB      "Methionine"                       81
-biotype     315    HB      "Methionine"                       85
-biotype     316    CG      "Methionine"                      152
-biotype     317    HG      "Methionine"                       85
-biotype     318    SD      "Methionine"                      144
-biotype     319    CE      "Methionine"                      151
-biotype     320    HE      "Methionine"                       85
-biotype     321    N       "Lysine"                          180
-biotype     322    CA      "Lysine"                          166
-biotype     323    C       "Lysine"                          177
-biotype     324    HN      "Lysine"                          183
-biotype     325    O       "Lysine"                          178
-biotype     326    HA      "Lysine"                           85
-biotype     327    CB      "Lysine"                           81
-biotype     328    HB      "Lysine"                           85
-biotype     329    CG      "Lysine"                           81
-biotype     330    HG      "Lysine"                           85
-biotype     331    CD      "Lysine"                           81
-biotype     332    HD      "Lysine"                           85
-biotype     333    CE      "Lysine"                          235
-biotype     334    HE      "Lysine"                           85
-biotype     335    NZ      "Lysine"                          230
-biotype     336    HZ      "Lysine"                          233
-biotype     337    N       "Lysine (NH2)"                     -1
-biotype     338    CA      "Lysine (NH2)"                     -1
-biotype     339    C       "Lysine (NH2)"                     -1
-biotype     340    HN      "Lysine (NH2)"                     -1
-biotype     341    O       "Lysine (NH2)"                     -1
-biotype     342    HA      "Lysine (NH2)"                     -1
-biotype     343    CB      "Lysine (NH2)"                     -1
-biotype     344    HB      "Lysine (NH2)"                     -1
-biotype     345    CG      "Lysine (NH2)"                     -1
-biotype     346    HG      "Lysine (NH2)"                     -1
-biotype     347    CD      "Lysine (NH2)"                     -1
-biotype     348    HD      "Lysine (NH2)"                     -1
-biotype     349    CE      "Lysine (NH2)"                     -1
-biotype     350    HE      "Lysine (NH2)"                     -1
-biotype     351    NZ      "Lysine (NH2)"                     -1
-biotype     352    HZ      "Lysine (NH2)"                     -1
-biotype     353    N       "Arginine"                        180
-biotype     354    CA      "Arginine"                        166
-biotype     355    C       "Arginine"                        177
-biotype     356    HN      "Arginine"                        183
-biotype     357    O       "Arginine"                        178
-biotype     358    HA      "Arginine"                         85
-biotype     359    CB      "Arginine"                         81
-biotype     360    HB      "Arginine"                         85
-biotype     361    CG      "Arginine"                        251
-biotype     362    HG      "Arginine"                         85
-biotype     363    CD      "Arginine"                        250
-biotype     364    HD      "Arginine"                         85
-biotype     365    NE      "Arginine"                        246
-biotype     366    HE      "Arginine"                        247
-biotype     367    CZ      "Arginine"                        245
-biotype     368    NH      "Arginine"                        243
-biotype     369    HH      "Arginine"                        244
-biotype     370    N       "Ornithine"                       180
-biotype     371    CA      "Ornithine"                       166
-biotype     372    C       "Ornithine"                       177
-biotype     373    HN      "Ornithine"                       183
-biotype     374    O       "Ornithine"                       178
-biotype     375    HA      "Ornithine"                        85
-biotype     376    CB      "Ornithine"                        81
-biotype     377    HB      "Ornithine"                        85
-biotype     378    CG      "Ornithine"                        81
-biotype     379    HG      "Ornithine"                        85
-biotype     380    CD      "Ornithine"                       235
-biotype     381    HD      "Ornithine"                        85
-biotype     382    NE      "Ornithine"                       230
-biotype     383    HE      "Ornithine"                       233
-biotype     384    N       "MethylAlanine (AIB)"             180
-biotype     385    CA      "MethylAlanine (AIB)"             167
-biotype     386    C       "MethylAlanine (AIB)"             177
-biotype     387    HN      "MethylAlanine (AIB)"             183
-biotype     388    O       "MethylAlanine (AIB)"             178
-biotype     389    CB      "MethylAlanine (AIB)"              80
-biotype     390    HB      "MethylAlanine (AIB)"              85
-biotype     391    N       "Pyroglutamic Acid"               180
-biotype     392    CA      "Pyroglutamic Acid"               166
-biotype     393    C       "Pyroglutamic Acid"               177
-biotype     394    HN      "Pyroglutamic Acid"               183
-biotype     395    O       "Pyroglutamic Acid"               178
-biotype     396    HA      "Pyroglutamic Acid"                85
-biotype     397    CB      "Pyroglutamic Acid"                81
-biotype     398    HB      "Pyroglutamic Acid"                85
-biotype     399    CG      "Pyroglutamic Acid"               216
-biotype     400    HG      "Pyroglutamic Acid"                85
-biotype     401    CD      "Pyroglutamic Acid"               177
-biotype     402    OE      "Pyroglutamic Acid"               178
-biotype     403    N       "N-Terminal GLY"                  230
-biotype     404    CA      "N-Terminal GLY"                  235
-biotype     405    C       "N-Terminal GLY"                  177
-biotype     406    HN      "N-Terminal GLY"                  233
-biotype     407    O       "N-Terminal GLY"                  178
-biotype     408    HA      "N-Terminal GLY"                   85
-biotype     409    N       "N-Terminal ALA"                  230
-biotype     410    CA      "N-Terminal ALA"                  236
-biotype     411    C       "N-Terminal ALA"                  177
-biotype     412    HN      "N-Terminal ALA"                  233
-biotype     413    O       "N-Terminal ALA"                  178
-biotype     414    HA      "N-Terminal ALA"                   85
-biotype     415    N       "N-Terminal VAL"                  230
-biotype     416    CA      "N-Terminal VAL"                  236
-biotype     417    C       "N-Terminal VAL"                  177
-biotype     418    HN      "N-Terminal VAL"                  233
-biotype     419    O       "N-Terminal VAL"                  178
-biotype     420    HA      "N-Terminal VAL"                   85
-biotype     421    N       "N-Terminal LEU"                  230
-biotype     422    CA      "N-Terminal LEU"                  236
-biotype     423    C       "N-Terminal LEU"                  177
-biotype     424    HN      "N-Terminal LEU"                  233
-biotype     425    O       "N-Terminal LEU"                  178
-biotype     426    HA      "N-Terminal LEU"                   85
-biotype     427    N       "N-Terminal ILE"                  230
-biotype     428    CA      "N-Terminal ILE"                  236
-biotype     429    C       "N-Terminal ILE"                  177
-biotype     430    HN      "N-Terminal ILE"                  233
-biotype     431    O       "N-Terminal ILE"                  178
-biotype     432    HA      "N-Terminal ILE"                   85
-biotype     433    N       "N-Terminal SER"                  230
-biotype     434    CA      "N-Terminal SER"                  236
-biotype     435    C       "N-Terminal SER"                  177
-biotype     436    HN      "N-Terminal SER"                  233
-biotype     437    O       "N-Terminal SER"                  178
-biotype     438    HA      "N-Terminal SER"                   85
-biotype     439    N       "N-Terminal THR"                  230
-biotype     440    CA      "N-Terminal THR"                  236
-biotype     441    C       "N-Terminal THR"                  177
-biotype     442    HN      "N-Terminal THR"                  233
-biotype     443    O       "N-Terminal THR"                  178
-biotype     444    HA      "N-Terminal THR"                   85
-biotype     445    N       "N-Terminal CYS (SH)"             230
-biotype     446    CA      "N-Terminal CYS (SH)"             236
-biotype     447    C       "N-Terminal CYS (SH)"             177
-biotype     448    HN      "N-Terminal CYS (SH)"             233
-biotype     449    O       "N-Terminal CYS (SH)"             178
-biotype     450    HA      "N-Terminal CYS (SH)"              85
-biotype     451    N       "N-Terminal CYX (SS)"             230
-biotype     452    CA      "N-Terminal CYX (SS)"             236
-biotype     453    C       "N-Terminal CYX (SS)"             177
-biotype     454    HN      "N-Terminal CYX (SS)"             233
-biotype     455    O       "N-Terminal CYX (SS)"             178
-biotype     456    HA      "N-Terminal CYX (SS)"              85
-biotype     457    N       "N-Terminal CYD (S-)"              -1
-biotype     458    CA      "N-Terminal CYD (S-)"              -1
-biotype     459    C       "N-Terminal CYD (S-)"              -1
-biotype     460    HN      "N-Terminal CYD (S-)"              -1
-biotype     461    O       "N-Terminal CYD (S-)"              -1
-biotype     462    HA      "N-Terminal CYD (S-)"              -1
-biotype     463    N       "N-Terminal PRO"                  252
-biotype     464    CA      "N-Terminal PRO"                  238
-biotype     465    C       "N-Terminal PRO"                  177
-biotype     466    HN      "N-Terminal PRO"                  253
-biotype     467    O       "N-Terminal PRO"                  178
-biotype     468    HA      "N-Terminal PRO"                   85
-biotype     469    CD      "N-Terminal PRO"                  239
-biotype     470    HD      "N-Terminal PRO"                   85
-biotype     471    N       "N-Terminal PHE"                  230
-biotype     472    CA      "N-Terminal PHE"                  236
-biotype     473    C       "N-Terminal PHE"                  177
-biotype     474    HN      "N-Terminal PHE"                  233
-biotype     475    O       "N-Terminal PHE"                  178
-biotype     476    HA      "N-Terminal PHE"                   85
-biotype     477    N       "N-Terminal TYR"                  230
-biotype     478    CA      "N-Terminal TYR"                  236
-biotype     479    C       "N-Terminal TYR"                  177
-biotype     480    HN      "N-Terminal TYR"                  233
-biotype     481    O       "N-Terminal TYR"                  178
-biotype     482    HA      "N-Terminal TYR"                   85
-biotype     483    N       "N-Terminal TYD (O-)"              -1
-biotype     484    CA      "N-Terminal TYD (O-)"              -1
-biotype     485    C       "N-Terminal TYD (O-)"              -1
-biotype     486    HN      "N-Terminal TYD (O-)"              -1
-biotype     487    O       "N-Terminal TYD (O-)"              -1
-biotype     488    HA      "N-Terminal TYD (O-)"              -1
-biotype     489    N       "N-Terminal TRP"                  230
-biotype     490    CA      "N-Terminal TRP"                  236
-biotype     491    C       "N-Terminal TRP"                  177
-biotype     492    HN      "N-Terminal TRP"                  233
-biotype     493    O       "N-Terminal TRP"                  178
-biotype     494    HA      "N-Terminal TRP"                   85
-biotype     495    N       "N-Terminal HIS (+)"              230
-biotype     496    CA      "N-Terminal HIS (+)"              236
-biotype     497    C       "N-Terminal HIS (+)"              177
-biotype     498    HN      "N-Terminal HIS (+)"              233
-biotype     499    O       "N-Terminal HIS (+)"              178
-biotype     500    HA      "N-Terminal HIS (+)"               85
-biotype     501    N       "N-Terminal HIS (HD)"             230
-biotype     502    CA      "N-Terminal HIS (HD)"             236
-biotype     503    C       "N-Terminal HIS (HD)"             177
-biotype     504    HN      "N-Terminal HIS (HD)"             233
-biotype     505    O       "N-Terminal HIS (HD)"             178
-biotype     506    HA      "N-Terminal HIS (HD)"              85
-biotype     507    N       "N-Terminal HIS (HE)"             230
-biotype     508    CA      "N-Terminal HIS (HE)"             236
-biotype     509    C       "N-Terminal HIS (HE)"             177
-biotype     510    HN      "N-Terminal HIS (HE)"             233
-biotype     511    O       "N-Terminal HIS (HE)"             178
-biotype     512    HA      "N-Terminal HIS (HE)"              85
-biotype     513    N       "N-Terminal ASP"                  230
-biotype     514    CA      "N-Terminal ASP"                  236
-biotype     515    C       "N-Terminal ASP"                  177
-biotype     516    HN      "N-Terminal ASP"                  233
-biotype     517    O       "N-Terminal ASP"                  178
-biotype     518    HA      "N-Terminal ASP"                   85
-biotype     519    N       "N-Terminal ASH (COOH)"            -1
-biotype     520    CA      "N-Terminal ASH (COOH)"            -1
-biotype     521    C       "N-Terminal ASH (COOH)"            -1
-biotype     522    HN      "N-Terminal ASH (COOH)"            -1
-biotype     523    O       "N-Terminal ASH (COOH)"            -1
-biotype     524    HA      "N-Terminal ASH (COOH)"            -1
-biotype     525    N       "N-Terminal ASN"                  230
-biotype     526    CA      "N-Terminal ASN"                  236
-biotype     527    C       "N-Terminal ASN"                  177
-biotype     528    HN      "N-Terminal ASN"                  233
-biotype     529    O       "N-Terminal ASN"                  178
-biotype     530    HA      "N-Terminal ASN"                   85
-biotype     531    N       "N-Terminal GLU"                  230
-biotype     532    CA      "N-Terminal GLU"                  236
-biotype     533    C       "N-Terminal GLU"                  177
-biotype     534    HN      "N-Terminal GLU"                  233
-biotype     535    O       "N-Terminal GLU"                  178
-biotype     536    HA      "N-Terminal GLU"                   85
-biotype     537    N       "N-Terminal GLH (COOH)"            -1
-biotype     538    CA      "N-Terminal GLH (COOH)"            -1
-biotype     539    C       "N-Terminal GLH (COOH)"            -1
-biotype     540    HN      "N-Terminal GLH (COOH)"            -1
-biotype     541    O       "N-Terminal GLH (COOH)"            -1
-biotype     542    HA      "N-Terminal GLH (COOH)"            -1
-biotype     543    N       "N-Terminal GLN"                  230
-biotype     544    CA      "N-Terminal GLN"                  236
-biotype     545    C       "N-Terminal GLN"                  177
-biotype     546    HN      "N-Terminal GLN"                  233
-biotype     547    O       "N-Terminal GLN"                  178
-biotype     548    HA      "N-Terminal GLN"                   85
-biotype     549    N       "N-Terminal MET"                  230
-biotype     550    CA      "N-Terminal MET"                  236
-biotype     551    C       "N-Terminal MET"                  177
-biotype     552    HN      "N-Terminal MET"                  233
-biotype     553    O       "N-Terminal MET"                  178
-biotype     554    HA      "N-Terminal MET"                   85
-biotype     555    N       "N-Terminal LYS"                  230
-biotype     556    CA      "N-Terminal LYS"                  236
-biotype     557    C       "N-Terminal LYS"                  177
-biotype     558    HN      "N-Terminal LYS"                  233
-biotype     559    O       "N-Terminal LYS"                  178
-biotype     560    HA      "N-Terminal LYS"                   85
-biotype     561    N       "N-Terminal LYD (NH2)"             -1
-biotype     562    CA      "N-Terminal LYD (NH2)"             -1
-biotype     563    C       "N-Terminal LYD (NH2)"             -1
-biotype     564    HN      "N-Terminal LYD (NH2)"             -1
-biotype     565    O       "N-Terminal LYD (NH2)"             -1
-biotype     566    HA      "N-Terminal LYD (NH2)"             -1
-biotype     567    N       "N-Terminal ARG"                  230
-biotype     568    CA      "N-Terminal ARG"                  236
-biotype     569    C       "N-Terminal ARG"                  177
-biotype     570    HN      "N-Terminal ARG"                  233
-biotype     571    O       "N-Terminal ARG"                  178
-biotype     572    HA      "N-Terminal ARG"                   85
-biotype     573    N       "N-Terminal ORN"                  230
-biotype     574    CA      "N-Terminal ORN"                  236
-biotype     575    C       "N-Terminal ORN"                  177
-biotype     576    HN      "N-Terminal ORN"                  233
-biotype     577    O       "N-Terminal ORN"                  178
-biotype     578    HA      "N-Terminal ORN"                   85
-biotype     579    N       "N-Terminal AIB"                  230
-biotype     580    CA      "N-Terminal AIB"                  237
-biotype     581    C       "N-Terminal AIB"                  177
-biotype     582    HN      "N-Terminal AIB"                  233
-biotype     583    O       "N-Terminal AIB"                  178
-biotype     584    N       "C-Terminal GLY"                  180
-biotype     585    CA      "C-Terminal GLY"                  226
-biotype     586    C       "C-Terminal GLY"                  213
-biotype     587    HN      "C-Terminal GLY"                  183
-biotype     588    OXT     "C-Terminal GLY"                  214
-biotype     589    HA      "C-Terminal GLY"                   85
-biotype     590    N       "C-Terminal ALA"                  180
-biotype     591    CA      "C-Terminal ALA"                  225
-biotype     592    C       "C-Terminal ALA"                  213
-biotype     593    HN      "C-Terminal ALA"                  183
-biotype     594    OXT     "C-Terminal ALA"                  214
-biotype     595    HA      "C-Terminal ALA"                   85
-biotype     596    N       "C-Terminal VAL"                  180
-biotype     597    CA      "C-Terminal VAL"                  225
-biotype     598    C       "C-Terminal VAL"                  213
-biotype     599    HN      "C-Terminal VAL"                  183
-biotype     600    OXT     "C-Terminal VAL"                  214
-biotype     601    HA      "C-Terminal VAL"                   85
-biotype     602    N       "C-Terminal LEU"                  180
-biotype     603    CA      "C-Terminal LEU"                  225
-biotype     604    C       "C-Terminal LEU"                  213
-biotype     605    HN      "C-Terminal LEU"                  183
-biotype     606    OXT     "C-Terminal LEU"                  214
-biotype     607    HA      "C-Terminal LEU"                   85
-biotype     608    N       "C-Terminal ILE"                  180
-biotype     609    CA      "C-Terminal ILE"                  225
-biotype     610    C       "C-Terminal ILE"                  213
-biotype     611    HN      "C-Terminal ILE"                  183
-biotype     612    OXT     "C-Terminal ILE"                  214
-biotype     613    HA      "C-Terminal ILE"                   85
-biotype     614    N       "C-Terminal SER"                  180
-biotype     615    CA      "C-Terminal SER"                  225
-biotype     616    C       "C-Terminal SER"                  213
-biotype     617    HN      "C-Terminal SER"                  183
-biotype     618    OXT     "C-Terminal SER"                  214
-biotype     619    HA      "C-Terminal SER"                   85
-biotype     620    N       "C-Terminal THR"                  180
-biotype     621    CA      "C-Terminal THR"                  225
-biotype     622    C       "C-Terminal THR"                  213
-biotype     623    HN      "C-Terminal THR"                  183
-biotype     624    OXT     "C-Terminal THR"                  214
-biotype     625    HA      "C-Terminal THR"                   85
-biotype     626    N       "C-Terminal CYS (SH)"             180
-biotype     627    CA      "C-Terminal CYS (SH)"             225
-biotype     628    C       "C-Terminal CYS (SH)"             213
-biotype     629    HN      "C-Terminal CYS (SH)"             183
-biotype     630    OXT     "C-Terminal CYS (SH)"             214
-biotype     631    HA      "C-Terminal CYS (SH)"              85
-biotype     632    N       "C-Terminal CYX (SS)"             180
-biotype     633    CA      "C-Terminal CYX (SS)"             225
-biotype     634    C       "C-Terminal CYX (SS)"             213
-biotype     635    HN      "C-Terminal CYX (SS)"             183
-biotype     636    OXT     "C-Terminal CYX (SS)"             214
-biotype     637    HA      "C-Terminal CYX (SS)"              85
-biotype     638    N       "C-Terminal CYD (S-)"              -1
-biotype     639    CA      "C-Terminal CYD (S-)"              -1
-biotype     640    C       "C-Terminal CYD (S-)"              -1
-biotype     641    HN      "C-Terminal CYD (S-)"              -1
-biotype     642    OXT     "C-Terminal CYD (S-)"              -1
-biotype     643    HA      "C-Terminal CYD (S-)"              -1
-biotype     644    N       "C-Terminal PRO"                  181
-biotype     645    CA      "C-Terminal PRO"                  228
-biotype     646    C       "C-Terminal PRO"                  213
-biotype     647    OXT     "C-Terminal PRO"                  214
-biotype     648    HA      "C-Terminal PRO"                   85
-biotype     649    N       "C-Terminal PHE"                  180
-biotype     650    CA      "C-Terminal PHE"                  225
-biotype     651    C       "C-Terminal PHE"                  213
-biotype     652    HN      "C-Terminal PHE"                  183
-biotype     653    OXT     "C-Terminal PHE"                  214
-biotype     654    HA      "C-Terminal PHE"                   85
-biotype     655    N       "C-Terminal TYR"                  180
-biotype     656    CA      "C-Terminal TYR"                  225
-biotype     657    C       "C-Terminal TYR"                  213
-biotype     658    HN      "C-Terminal TYR"                  183
-biotype     659    OXT     "C-Terminal TYR"                  214
-biotype     660    HA      "C-Terminal TYR"                   85
-biotype     661    N       "C-Terminal TYD (O-)"              -1
-biotype     662    CA      "C-Terminal TYD (O-)"              -1
-biotype     663    C       "C-Terminal TYD (O-)"              -1
-biotype     664    HN      "C-Terminal TYD (O-)"              -1
-biotype     665    OXT     "C-Terminal TYD (O-)"              -1
-biotype     666    HA      "C-Terminal TYD (O-)"              -1
-biotype     667    N       "C-Terminal TRP"                  180
-biotype     668    CA      "C-Terminal TRP"                  225
-biotype     669    C       "C-Terminal TRP"                  213
-biotype     670    HN      "C-Terminal TRP"                  183
-biotype     671    OXT     "C-Terminal TRP"                  214
-biotype     672    HA      "C-Terminal TRP"                   85
-biotype     673    N       "C-Terminal HIS (+)"              180
-biotype     674    CA      "C-Terminal HIS (+)"              225
-biotype     675    C       "C-Terminal HIS (+)"              213
-biotype     676    HN      "C-Terminal HIS (+)"              183
-biotype     677    OXT     "C-Terminal HIS (+)"              214
-biotype     678    HA      "C-Terminal HIS (+)"               85
-biotype     679    N       "C-Terminal HIS (HD)"             180
-biotype     680    CA      "C-Terminal HIS (HD)"             225
-biotype     681    C       "C-Terminal HIS (HD)"             213
-biotype     682    HN      "C-Terminal HIS (HD)"             183
-biotype     683    OXT     "C-Terminal HIS (HD)"             214
-biotype     684    HA      "C-Terminal HIS (HD)"              85
-biotype     685    N       "C-Terminal HIS (HE)"             180
-biotype     686    CA      "C-Terminal HIS (HE)"             225
-biotype     687    C       "C-Terminal HIS (HE)"             213
-biotype     688    HN      "C-Terminal HIS (HE)"             183
-biotype     689    OXT     "C-Terminal HIS (HE)"             214
-biotype     690    HA      "C-Terminal HIS (HE)"              85
-biotype     691    N       "C-Terminal ASP"                  180
-biotype     692    CA      "C-Terminal ASP"                  225
-biotype     693    C       "C-Terminal ASP"                  213
-biotype     694    HN      "C-Terminal ASP"                  183
-biotype     695    OXT     "C-Terminal ASP"                  214
-biotype     696    HA      "C-Terminal ASP"                   85
-biotype     697    N       "C-Terminal ASH (COOH)"            -1
-biotype     698    CA      "C-Terminal ASH (COOH)"            -1
-biotype     699    C       "C-Terminal ASH (COOH)"            -1
-biotype     700    HN      "C-Terminal ASH (COOH)"            -1
-biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
-biotype     702    HA      "C-Terminal ASH (COOH)"            -1
-biotype     703    N       "C-Terminal ASN"                  180
-biotype     704    CA      "C-Terminal ASN"                  225
-biotype     705    C       "C-Terminal ASN"                  213
-biotype     706    HN      "C-Terminal ASN"                  183
-biotype     707    OXT     "C-Terminal ASN"                  214
-biotype     708    HA      "C-Terminal ASN"                   85
-biotype     709    N       "C-Terminal GLU"                  180
-biotype     710    CA      "C-Terminal GLU"                  225
-biotype     711    C       "C-Terminal GLU"                  213
-biotype     712    HN      "C-Terminal GLU"                  183
-biotype     713    OXT     "C-Terminal GLU"                  214
-biotype     714    HA      "C-Terminal GLU"                   85
-biotype     715    N       "C-Terminal GLH (COOH)"            -1
-biotype     716    CA      "C-Terminal GLH (COOH)"            -1
-biotype     717    C       "C-Terminal GLH (COOH)"            -1
-biotype     718    HN      "C-Terminal GLH (COOH)"            -1
-biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
-biotype     720    HA      "C-Terminal GLH (COOH)"            -1
-biotype     721    N       "C-Terminal GLN"                  180
-biotype     722    CA      "C-Terminal GLN"                  225
-biotype     723    C       "C-Terminal GLN"                  213
-biotype     724    HN      "C-Terminal GLN"                  183
-biotype     725    OXT     "C-Terminal GLN"                  214
-biotype     726    HA      "C-Terminal GLN"                   85
-biotype     727    N       "C-Terminal MET"                  180
-biotype     728    CA      "C-Terminal MET"                  225
-biotype     729    C       "C-Terminal MET"                  213
-biotype     730    HN      "C-Terminal MET"                  183
-biotype     731    OXT     "C-Terminal MET"                  214
-biotype     732    HA      "C-Terminal MET"                   85
-biotype     733    N       "C-Terminal LYS"                  180
-biotype     734    CA      "C-Terminal LYS"                  225
-biotype     735    C       "C-Terminal LYS"                  213
-biotype     736    HN      "C-Terminal LYS"                  183
-biotype     737    OXT     "C-Terminal LYS"                  214
-biotype     738    HA      "C-Terminal LYS"                   85
-biotype     739    N       "C-Terminal LYD (NH2)"             -1
-biotype     740    CA      "C-Terminal LYD (NH2)"             -1
-biotype     741    C       "C-Terminal LYD (NH2)"             -1
-biotype     742    HN      "C-Terminal LYD (NH2)"             -1
-biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
-biotype     744    HA      "C-Terminal LYD (NH2)"             -1
-biotype     745    N       "C-Terminal ARG"                  180
-biotype     746    CA      "C-Terminal ARG"                  225
-biotype     747    C       "C-Terminal ARG"                  213
-biotype     748    HN      "C-Terminal ARG"                  183
-biotype     749    OXT     "C-Terminal ARG"                  214
-biotype     750    HA      "C-Terminal ARG"                   85
-biotype     751    N       "C-Terminal ORN"                  180
-biotype     752    CA      "C-Terminal ORN"                  225
-biotype     753    C       "C-Terminal ORN"                  213
-biotype     754    HN      "C-Terminal ORN"                  183
-biotype     755    OXT     "C-Terminal ORN"                  214
-biotype     756    HA      "C-Terminal ORN"                   85
-biotype     757    N       "C-Terminal AIB"                  180
-biotype     758    CA      "C-Terminal AIB"                  227
-biotype     759    C       "C-Terminal AIB"                  213
-biotype     760    HN      "C-Terminal AIB"                  183
-biotype     761    OXT     "C-Terminal AIB"                  214
-biotype     762    N       "Deprotonated N-Terminus"          -1
-biotype     763    H       "Deprotonated N-Terminus"          -1
-biotype     764    C       "Formyl N-Terminus"               177
-biotype     765    H       "Formyl N-Terminus"               221
-biotype     766    O       "Formyl N-Terminus"               178
-biotype     767    CH3     "Acetyl N-Terminus"                80
-biotype     768    H       "Acetyl N-Terminus"                85
-biotype     769    C       "Acetyl N-Terminus"               177
-biotype     770    O       "Acetyl N-Terminus"               178
-biotype     771    C       "Protonated C-Terminus"            -1
-biotype     772    O       "Protonated C-Terminus"            -1
-biotype     773    OH      "Protonated C-Terminus"            -1
-biotype     774    HO      "Protonated C-Terminus"            -1
-biotype     775    N       "Amide C-Terminus"                179
-biotype     776    HN      "Amide C-Terminus"                182
-biotype     777    N       "N-MeAmide C-Terminus"            180
-biotype     778    HN      "N-MeAmide C-Terminus"            183
-biotype     779    CH3     "N-MeAmide C-Terminus"            184
-biotype     780    H       "N-MeAmide C-Terminus"             85
-biotype    2001    O       "Water"                            63
-biotype    2002    H       "Water"                            64
-biotype    2003    NA      "Sodium Ion"                       -1
-biotype    2004    K       "Potassium Ion"                    -1
-biotype    2005    MG      "Magnesium Ion"                    -1
-biotype    2006    CA      "Calcium Ion"                      -1
-biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
deleted file mode 100644
index 49458a5b42..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt
+++ /dev/null
@@ -1,28 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-import "benzene.lt"  # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  80.00  xlo xhi
-   0.0  80.00  ylo yhi
-   0.0  80.00  zlo zhi
-}
-
-# Create 1000 ethylenes and 500 benzenes
-
-ethylenes = new Ethylene[10].move(8.0, 0, 0)
-                        [10].move(0, 8.0, 0)
-                        [10].move(0, 0, 8.0)
-
-benzenes  = new Benzene[10].move(8.0, 0, 0)
-                       [10].move(0, 8.0, 0)
-                       [5].move(0, 0, 16.0)
-
-# Now shift the positions of all of the benzene molecules, 
-# to reduce the chance that they overlap with the ethylene molecules.
-
-benzenes[*][*][*].move(4.0, 4.0, 4.0)
-
-# Note: There is also an example which shows how to generate the coordinates
-# using PACKMOL. (That allows us to omit the coordinates and .move() commands.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.npt
deleted file mode 100644
index 527599ba88..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.npt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             100000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt
deleted file mode 100644
index 2f3b81c186..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
deleted file mode 100644
index af95dca522..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT
+++ /dev/null
@@ -1,23 +0,0 @@
-
-This is an example of how to use the OPLSAA force-field in LAMMPS
-
-This example also shows how to use moltemplate in combination with PACKMOL.
-(PACKMOL is a useful program for generating atomic coordinates. In this example,
- moltemplate.sh is only used to create the topology, force-field and charges,
- and PACKMOL generates the coordinates, which moltemplate reads (in "step 1").
- Moltemplate can also be used for generating atomic coordinates, especially
- for mixing many small molecules together, as we do in this example.  However 
- I wanted to demonstrate how to combine PACKMOL with moltemplate.sh.
- In some other scenarios, such as protein solvation, PACKMOL does a much
- better job than moltemplate.)
-
-As of 2016-11-21, this code has not been tested for accuracy.
-(See the WARNING.TXT file.)
-
-step 1)
-To build the files which LAMMPS needs, follow the instructions in:
-README_setup.sh
-
-step 2)
-To run LAMMPS with these files, follow these instructions:
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
deleted file mode 100755
index 5f82866644..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
deleted file mode 100755
index 60daffc2bf..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh
+++ /dev/null
@@ -1,37 +0,0 @@
-
-# Create the coordinates of the atoms using PACKMOL
-cd packmol_files
-
-  packmol < mix_ethylene+benzene.inp
-  mv -f system.xyz ../moltemplate_files/
-
-cd ..
-
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -xyz system.xyz system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/ethylene.jpg
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diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
deleted file mode 100644
index f240a091fe..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt
+++ /dev/null
@@ -1,51 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions and masses for the 
-# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
-
-# Note:
-# Atom type @atom:90 corresponds to "Aromatic C"
-# Atom type @atom:91 corresponds to "Aromatic H-C"
-
-Benzene inherits OPLSAA {
-
-  # We just need a list of atom types and bonds.
-  #
-  # You don't have to specify the charge in this example because we are
-  # using the OPLSAA force-field assigns this by atom-type.
-  #
-  # You also don't have to specify the coordinates, because
-  # you are using PACKMOL to generate them for you.
-  # Just leave these numbers as 0.00 for now..
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C2  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C3  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C4  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C5  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:C6  $mol @atom:90  0.00   0.00   0.00  0.00 # "Aromatic C"
-    $atom:H11  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H21  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H31  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H41  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H51  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-    $atom:H61  $mol @atom:91  0.00   0.00   0.00  0.00 # "Aromatic H-C"
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C23  $atom:C2 $atom:C3
-    $bond:C34  $atom:C3 $atom:C4
-    $bond:C45  $atom:C4 $atom:C5
-    $bond:C56  $atom:C5 $atom:C6
-    $bond:C61  $atom:C6 $atom:C1
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C2H2 $atom:C2 $atom:H21
-    $bond:C3H3 $atom:C3 $atom:H31
-    $bond:C4H4 $atom:C4 $atom:H41
-    $bond:C5H5 $atom:C5 $atom:H51
-    $bond:C6H6 $atom:C6 $atom:H61
-  }
-
-} # Benzene
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
deleted file mode 100644
index 45adb1faef..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt
+++ /dev/null
@@ -1,40 +0,0 @@
-import "oplsaa.lt"
-
-# The "oplsaa.lt" file contains force-field definitions and masses for the 
-# atoms in your system.  See oplsaa_lt_generator/README.TXT for details.
-
-# Note:
-# Atom type 88 corresponds to "Alkene H2-C="
-# Atom type 89 corresponds to "Alkene H-C="
-
-
-
-Ethylene inherits OPLSAA {
-
-  # atom-id  mol-id  atom-type charge      X         Y        Z
-
-  write('Data Atoms') {
-    $atom:C1  $mol @atom:88  0.000  -0.6695    0.000000  0.000000
-    $atom:C2  $mol @atom:88  0.000   0.6695    0.000000  0.000000
-    $atom:H11 $mol @atom:89  0.000  -1.234217 -0.854458  0.000000
-    $atom:H12 $mol @atom:89  0.000  -1.234217  0.854458  0.000000
-    $atom:H21 $mol @atom:89  0.000   1.234217 -0.854458  0.000000
-    $atom:H22 $mol @atom:89  0.000   1.234217  0.854458  0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:C12  $atom:C1 $atom:C2
-    $bond:C1H1 $atom:C1 $atom:H11
-    $bond:C1H2 $atom:C1 $atom:H12
-    $bond:C2H1 $atom:C2 $atom:H21
-    $bond:C2H2 $atom:C2 $atom:H22
-  }
-
-} # Ethylene
-
-
-
-# Note: You don't need to supply the partial partial charges of the atoms.
-#       If you like, just fill the fourth column with zeros ("0.000").
-#       Moltemplate and LAMMPS will automatically assign the charge later
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index 6da3456025..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,110 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the 
-"ethylene+benzene" example.  (However, these instructions should work 
-for other molecules too.)
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with ethylene and benzene you would delete every line
-beginning with the word "atom", except for these four lines:
-
-# for ethylene:
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-# for benzene:
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on
- when you downloaded "oplsaa.prm".)
-
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "ethyelene.lt":
-
-import "oplsaa.lt"
-Ethylene inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Jason Lambert and Andrew Jewett
-April, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
deleted file mode 100644
index 2fc1ea29ea..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT
+++ /dev/null
@@ -1,16 +0,0 @@
-MOST USERS SHOULD IGNORE THIS DIRECTORY.
-
-This directory contains versions of the oplsaa_subset.prm file
-which nearly all of the OPLSAA force-field information removed.
-However for the "ethylene+benzene" example, all of the essential
-parameters are contained in these files.  You can use oplsaa_moltemplate.py
-with either of these files and the physics should be the same.
-
-However there is no reason to do this.
-When you download the "oplsaa.prm" file from:
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm)
-...just remove the lines beginning with "atom" for atoms you don't need.
-You don't have to delete all the other irrelevant interactions.
-(In fact, it is hard to do that without making a mistake.
- I recommend that you leave the rest of the oplsaa.prm file alone.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
deleted file mode 100644
index b4078f1214..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm
+++ /dev/null
@@ -1,37 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-angle        48   48   48      63.00     120.00
-angle        48   48   49      35.00     120.00
-
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
deleted file mode 100644
index 6dbc6861ac..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm
+++ /dev/null
@@ -1,49 +0,0 @@
-      #############################
-      ##  Atom Type Definitions  ##
-      #############################
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-
-bond         46   47          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         47   48          427.00     1.4330
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-
-angle        46   47   46      35.00     117.00
-angle        46   47   47      35.00     120.00
-angle        46   47   48      35.00     123.30
-angle        47   47   48      85.00     117.00
-angle        48   48   48      63.00     120.00
-angle        47   48   48      70.00     124.00
-angle        48   48   49      35.00     120.00
-
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index c802793ada..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,5129 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation
-# (I also deleted some other lines from that file data to reduce the file size,
-#  but doing that is not necessary.)
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newtonâ€like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         88   47    CM    "Alkene H2-C="                 6    12.011    3
-atom         89   46    HC    "Alkene H-C="                  1     1.008    1
-atom         90   48    CA    "Aromatic C"                   6    12.011    3
-atom         91   49    HA    "Aromatic H-C"                 1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw           1               2.9400     0.0610
-vdw           2               3.9050     0.1180
-vdw           3               3.7500     0.1050
-vdw           4               2.9600     0.2100
-vdw           5               3.0000     0.1700
-vdw           6               3.9100     0.1600
-vdw           7               0.0000     0.0000
-vdw           8               3.7300     0.2940
-vdw           9               3.7750     0.2070
-vdw          10               3.9050     0.1750
-vdw          11               3.9100     0.1600
-vdw          12               3.9600     0.1450
-vdw          13               3.9050     0.1180
-vdw          14               3.8500     0.1400
-vdw          15               3.8500     0.0800
-vdw          16               3.8000     0.1150
-vdw          17               3.7500     0.1100
-vdw          18               3.8000     0.0500
-vdw          19               3.7500     0.1050
-vdw          20               3.0700     0.1700
-vdw          21               0.0000     0.0000
-vdw          22               3.7750     0.2070
-vdw          23               3.9050     0.1180
-vdw          24               3.7000     0.2500
-vdw          25               3.5500     0.2500
-vdw          26               3.5500     0.2500
-vdw          27               3.5500     0.2500
-vdw          28               0.0000     0.0000
-vdw          29               0.0000     0.0000
-vdw          30               3.7750     0.2070
-vdw          31               3.9050     0.1180
-vdw          32               3.8000     0.1700
-vdw          33               3.8000     0.1180
-vdw          34               3.8000     0.1700
-vdw          35               3.8000     0.1180
-vdw          36               3.2000     0.1700
-vdw          37               3.6500     0.1500
-vdw          38               3.7750     0.2070
-vdw          39               3.8500     0.0800
-vdw          40               3.8000     0.0500
-vdw          41               3.0000     0.1700
-vdw          42               3.8000     0.1700
-vdw          43               3.8000     0.1180
-vdw          44               3.8000     0.1180
-vdw          45               3.4000     0.3000
-vdw          46               3.8000     0.0800
-vdw          47               3.4700     0.3000
-vdw          48               3.8000     0.0500
-vdw          49               3.4700     0.2660
-vdw          50               3.5600     0.3950
-vdw          51               2.9300     0.2800
-vdw          52               3.8100     0.1600
-vdw          53               2.9600     0.2100
-vdw          54               3.2500     0.1700
-vdw          55               3.8000     0.1150
-vdw          56               3.8000     0.1700
-vdw          57               0.0000     0.0000
-vdw          58               2.5560     0.0200
-vdw          59               2.7800     0.0690
-vdw          60               3.4010     0.2339
-vdw          61               3.6240     0.3170
-vdw          62               3.9350     0.4330
-vdw          63              3.15061     0.1521
-vdw          64               0.0000     0.0000
-vdw          65              3.15365     0.1550
-vdw          66               0.0000     0.0000
-vdw          67               0.0000     0.0000
-vdw          68               3.1760     0.1500
-vdw          69               0.0000     0.0000
-vdw          70               3.2700     0.1000
-vdw          71               0.0000     0.0000
-vdw          72               0.0000     0.0000
-vdw          73               3.1200     0.1600
-vdw          74               0.0000     0.0000
-vdw          75               0.0000     0.0000
-vdw          76              3.16557     0.1554
-vdw          77               0.0000     0.0000
-vdw          78               3.4200     0.1700
-vdw          79               0.0000     0.0000
-vdw          80               3.5000     0.0660
-vdw          81               3.5000     0.0660
-vdw          82               3.5000     0.0660
-vdw          83               3.5000     0.0660
-vdw          84               3.5000     0.0660
-vdw          85               2.5000     0.0300
-vdw          86               3.5500     0.0760
-vdw          87               3.5500     0.0760
-vdw          88               3.5500     0.0760
-vdw          89               2.4200     0.0300
-vdw          90               3.5500     0.0700
-vdw          91               2.4200     0.0300
-vdw          92               3.5500     0.0700
-vdw          93               3.5000     0.0660
-vdw          94               3.5000     0.0660
-vdw          95               3.5500     0.0760
-vdw          96               3.1200     0.1700
-vdw          97               0.0000     0.0000
-vdw          98               2.5000     0.0300
-vdw          99               3.5000     0.0660
-vdw         100               3.5000     0.0660
-vdw         101               3.5000     0.0660
-vdw         102               3.5000     0.0660
-vdw         103               3.2500     0.0620
-vdw         104               3.0700     0.1700
-vdw         105               0.0000     0.0000
-vdw         106               2.9400     0.0610
-vdw         107               2.5000     0.0300
-vdw         108               3.5500     0.0700
-vdw         109               3.0700     0.1700
-vdw         110               0.0000     0.0000
-vdw         111               3.0700     0.1700
-vdw         112               0.0000     0.0000
-vdw         113               3.0700     0.1700
-vdw         114               0.0000     0.0000
-vdw         115               3.5000     0.0660
-vdw         116               3.5000     0.0660
-vdw         117               3.5000     0.0660
-vdw         118               2.5000     0.0300
-vdw         119               2.9000     0.1400
-vdw         120               3.5500     0.0760
-vdw         121               2.9000     0.1400
-vdw         122               2.9000     0.1400
-vdw         123               3.5000     0.0660
-vdw         124               3.5000     0.0660
-vdw         125               3.5000     0.0660
-vdw         126               3.5000     0.0660
-vdw         127               2.5000     0.0300
-vdw         128               2.9000     0.1400
-vdw         129               3.0700     0.1700
-vdw         130               0.0000     0.0000
-vdw         131               3.5000     0.0660
-vdw         132               2.5000     0.0300
-vdw         133               3.5000     0.0660
-vdw         134               2.5000     0.0300
-vdw         135               3.5000     0.0660
-vdw         136               2.5000     0.0300
-vdw         137               3.5000     0.0660
-vdw         138               2.5000     0.0300
-vdw         139               3.5000     0.0660
-vdw         140               3.5000     0.0660
-vdw         141               3.5500     0.0700
-vdw         142               3.5500     0.2500
-vdw         143               3.7000     0.2500
-vdw         144               3.5500     0.2500
-vdw         145               3.5500     0.2500
-vdw         146               0.0000     0.0000
-vdw         147               0.0000     0.0000
-vdw         148               3.5000     0.0660
-vdw         149               3.5000     0.0660
-vdw         150               3.5000     0.0660
-vdw         151               3.5000     0.0660
-vdw         152               3.5000     0.0660
-vdw         153               3.5000     0.0660
-vdw         154               3.5000     0.0660
-vdw         155               3.5000     0.0660
-vdw         156               3.5000     0.0660
-vdw         157               3.5000     0.0660
-vdw         158               3.5000     0.0660
-vdw         159               3.5000     0.0660
-vdw         160               3.5000     0.0660
-vdw         161               3.5000     0.0660
-vdw         162               3.5000     0.0660
-vdw         163               3.5500     0.0700
-vdw         164               3.5500     0.2500
-vdw         165               3.5000     0.0660
-vdw         166               3.5000     0.0660
-vdw         167               3.5000     0.0660
-vdw         168               3.4000     0.3000
-vdw         169               3.5500     0.0760
-vdw         170               3.5500     0.0700
-vdw         171               3.5000     0.0660
-vdw         172               3.5000     0.0660
-vdw         173               3.7500     0.1050
-vdw         174               3.7500     0.1050
-vdw         175               3.7500     0.1050
-vdw         176               3.7500     0.1050
-vdw         177               3.7500     0.1050
-vdw         178               2.9600     0.2100
-vdw         179               3.2500     0.1700
-vdw         180               3.2500     0.1700
-vdw         181               3.2500     0.1700
-vdw         182               0.0000     0.0000
-vdw         183               0.0000     0.0000
-vdw         184               3.5000     0.0660
-vdw         185               3.5000     0.0660
-vdw         186               3.5000     0.0660
-vdw         187               3.5000     0.0660
-vdw         188               3.5000     0.0660
-vdw         189               3.7500     0.1050
-vdw         190               2.9600     0.2100
-vdw         191               3.2500     0.1700
-vdw         192               0.0000     0.0000
-vdw         193               3.2500     0.1700
-vdw         194               3.7500     0.1050
-vdw         195               2.9600     0.2100
-vdw         196               0.0000     0.0000
-vdw         197               2.5000     0.0200
-vdw         198               3.5000     0.0660
-vdw         199               3.5000     0.0660
-vdw         200               3.5000     0.0660
-vdw         201               3.5000     0.0660
-vdw         202               3.5500     0.0700
-vdw         203               3.6500     0.1500
-vdw         204               3.2000     0.1700
-vdw         205               3.5500     0.0700
-vdw         206               3.4000     0.3000
-vdw         207               3.2500     0.1700
-vdw         208               3.5500     0.0700
-vdw         209               3.7500     0.1050
-vdw         210               2.9600     0.2100
-vdw         211               3.0000     0.1700
-vdw         212               0.0000     0.0000
-vdw         213               3.7500     0.1050
-vdw         214               2.9600     0.2100
-vdw         215               3.5000     0.0660
-vdw         216               3.5000     0.0660
-vdw         217               3.5000     0.0660
-vdw         218               3.5000     0.0660
-vdw         219               3.7500     0.1050
-vdw         220               2.9600     0.2100
-vdw         221               2.4200     0.0150
-vdw         222               3.7500     0.1050
-vdw         223               2.9600     0.2100
-vdw         224               2.4200     0.0150
-vdw         225               3.5000     0.0660
-vdw         226               3.5000     0.0660
-vdw         227               3.5000     0.0660
-vdw         228               3.5000     0.0660
-vdw         229               3.2500     0.1700
-vdw         230               3.2500     0.1700
-vdw         231               3.2500     0.1700
-vdw         232               0.0000     0.0000
-vdw         233               0.0000     0.0000
-vdw         234               3.5000     0.0660
-vdw         235               3.5000     0.0660
-vdw         236               3.5000     0.0660
-vdw         237               3.5000     0.0660
-vdw         238               3.5000     0.0660
-vdw         239               3.5000     0.0660
-vdw         240               3.5000     0.0660
-vdw         241               3.5000     0.0660
-vdw         242               3.5000     0.0660
-vdw         243               3.2500     0.1700
-vdw         244               0.0000     0.0000
-vdw         245               3.5500     0.0500
-vdw         246               3.2500     0.1700
-vdw         247               0.0000     0.0000
-vdw         248               3.5000     0.0660
-vdw         249               3.5000     0.0660
-vdw         250               3.5000     0.0660
-vdw         251               3.5000     0.0660
-vdw         252               3.2500     0.1700
-vdw         253               0.0000     0.0000
-vdw         254               3.2500     0.1700
-vdw         255               3.5000     0.0800
-vdw         256               3.2500     0.1700
-vdw         257               0.0000     0.0000
-vdw         258               3.5000     0.0800
-vdw         259               2.5000     0.0500
-vdw         260               3.5000     0.0800
-vdw         261               2.5000     0.0500
-vdw         262               3.2500     0.1700
-vdw         263               3.7500     0.1050
-vdw         264               3.2500     0.1700
-vdw         265               3.7500     0.1050
-vdw         266               3.5000     0.0800
-vdw         267               3.5000     0.0800
-vdw         268               0.0000     0.0000
-vdw         269               2.9600     0.2100
-vdw         270               0.0000     0.0000
-vdw         271               2.9600     0.2100
-vdw         272               2.5000     0.0500
-vdw         273               2.5000     0.0500
-vdw         274               3.5000     0.0800
-vdw         275               2.5000     0.0500
-vdw         276               3.2500     0.1700
-vdw         277               3.7500     0.1050
-vdw         278               3.2500     0.1700
-vdw         279               3.5000     0.0800
-vdw         280               3.5000     0.0800
-vdw         281               3.5000     0.0800
-vdw         282               0.0000     0.0000
-vdw         283               2.9600     0.2100
-vdw         284               3.2500     0.1700
-vdw         285               0.0000     0.0000
-vdw         286               0.0000     0.0000
-vdw         287               2.5000     0.0500
-vdw         288               2.5000     0.0500
-vdw         289               3.2500     0.1700
-vdw         290               3.5000     0.0800
-vdw         291               3.2500     0.1700
-vdw         292               3.5000     0.0800
-vdw         293               3.5000     0.0800
-vdw         294               3.5000     0.0800
-vdw         295               3.2500     0.1700
-vdw         296               3.5000     0.0800
-vdw         297               3.2500     0.1700
-vdw         298               2.5000     0.0500
-vdw         299               3.2500     0.1700
-vdw         300               0.0000     0.0000
-vdw         301               0.0000     0.0000
-vdw         302               2.5000     0.0500
-vdw         303               0.0000     0.0000
-vdw         304               3.2500     0.1700
-vdw         305               3.5000     0.0800
-vdw         306               3.2500     0.1700
-vdw         307               3.5000     0.0800
-vdw         308               3.5000     0.0800
-vdw         309               3.7500     0.1050
-vdw         310               0.0000     0.0000
-vdw         311               3.2500     0.1700
-vdw         312               0.0000     0.0000
-vdw         313               2.9600     0.2100
-vdw         314               3.5000     0.0800
-vdw         315               2.5000     0.0500
-vdw         316               3.5000     0.0800
-vdw         317               2.5000     0.0500
-vdw         318               3.5000     0.0800
-vdw         319               2.5000     0.0500
-vdw         320               3.2500     0.1700
-vdw         321               3.7500     0.1050
-vdw         322               3.2500     0.1700
-vdw         323               3.5000     0.0800
-vdw         324               3.5000     0.0800
-vdw         325               3.5000     0.0800
-vdw         326               0.0000     0.0000
-vdw         327               2.9600     0.2100
-vdw         328               0.0000     0.0000
-vdw         329               3.2500     0.1700
-vdw         330               0.0000     0.0000
-vdw         331               0.0000     0.0000
-vdw         332               2.5000     0.0500
-vdw         333               2.5000     0.0500
-vdw         334               3.5000     0.0800
-vdw         335               2.5000     0.0500
-vdw         336               3.7400     0.2000
-vdw         337               2.9600     0.2100
-vdw         338               3.0000     0.1700
-vdw         339               3.5500     0.0660
-vdw         340               3.5000     0.0800
-vdw         341               3.4000     0.3000
-vdw         342               3.5500     0.0760
-vdw         343               3.0500     0.7100
-vdw         344               4.0200     0.7100
-vdw         345               4.2800     0.7100
-vdw         346               4.8100     0.7100
-vdw         347               5.3400     0.0005
-vdw         348               2.8700     0.0005
-vdw         349               4.0700     0.0005
-vdw         350               5.1700     0.0005
-vdw         351               5.6000     0.0005
-vdw         352               6.2000     0.0005
-vdw         353             1.644471     0.875044
-vdw         354             2.412031     0.449657
-vdw         355             3.102688     0.118226
-vdw         356             3.816610     0.047096
-vdw         357               4.2000     0.3000
-vdw         358               2.5000     0.0500
-vdw         359               4.2500     0.5000
-vdw         360               4.2000     0.3000
-vdw         361               2.5000     0.0500
-vdw         362               3.1500     0.2500
-vdw         363               4.2000     0.3000
-vdw         364               2.5000     0.0500
-vdw         365               3.6500     0.1500
-vdw         366               3.4000     0.2500
-vdw         367               4.2000     0.3000
-vdw         368               2.5000     0.0500
-vdw         369               3.4000     0.2500
-vdw         370               2.5000     0.0500
-vdw         371               4.2000     0.3000
-vdw         372               2.5000     0.0500
-vdw         373               4.2000     0.3000
-vdw         374               2.5000     0.0500
-vdw         375               0.0000     0.0000
-vdw         376               3.2000     0.2500
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-vdw         868               4.0000     0.1000
-vdw         869               4.0000     0.1000
-vdw         870               2.5000     0.0300
-vdw         871               3.5000     0.0660
-vdw         872               3.5000     0.0660
-vdw         873               3.5000     0.0660
-vdw         874               3.5000     0.0660
-vdw         875               3.0800     0.7200
-vdw         876               4.1800     0.11779
-vdw         877               4.5100     0.0900
-vdw         878               5.1500     0.0700
-vdw         879               2.7000     0.018279
-vdw         880               3.3500     0.002772
-vdw         881               4.0600     0.000328
-vdw         882               4.3200     0.000171
-vdw         883               4.8200     0.000081
-vdw         884               2.9100     0.875044
-vdw         885               3.4700     0.449657
-vdw         886               3.8200     0.118226
-vdw         887               4.1800     0.047096
-vdw         888               3.5000     0.0660
-vdw         889               3.5000     0.0660
-vdw         890               3.5000     0.0660
-vdw         891               3.5000     0.0660
-vdw         892               2.5000     0.0300
-vdw         893               3.2500     0.1700
-vdw         894               3.5500     0.0700
-vdw         895               3.2500     0.1700
-vdw         896               3.5500     0.0700
-vdw         897               3.5500     0.0760
-vdw         898               3.5500     0.0760
-vdw         899               2.4200     0.0300
-vdw         900               3.3000     0.0860
-vdw         901               3.3000     0.0860
-vdw         902               3.3000     0.0860
-vdw         903               3.3000     0.0860
-vdw         904               3.3000     0.0860
-vdw         905               2.9600     0.2100
-vdw         906               3.5000     0.0660
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond          1    2          367.00     1.3800
-bond          1    3          420.00     1.3570
-bond          1   13          367.00     1.3600
-bond          1   19          450.00     1.2790
-bond          1   25          300.00     0.3000
-bond          1   47          420.00     1.3400
-bond          1   48          420.00     1.3540
-bond          1   82          420.00     1.3540
-bond          1   83          420.00     1.3540
-bond          1   84          420.00     1.3540
-bond          1   87          420.00     1.3540
-bond          1   88          420.00     1.3540
-bond          1  108          461.00     1.5700
-bond          2    2          260.00     1.5260
-bond          2    3          317.00     1.5220
-bond          2    5          386.00     1.4250
-bond          2    6          260.00     1.5260
-bond          2   10          260.00     1.5260
-bond          2   11          317.00     1.5000
-bond          2   12          317.00     1.5100
-bond          2   13          260.00     1.5260
-bond          2   14          317.00     1.5000
-bond          2   15          222.00     1.8100
-bond          2   16          222.00     1.8100
-bond          2   20          320.00     1.4250
-bond          2   24          337.00     1.4490
-bond          2   44          382.00     1.4480
-bond          2   48          317.00     1.5100
-bond          2   51          260.00     1.5260
-bond          2   53          367.00     1.4710
-bond          2   55          337.00     1.4630
-bond          2   80          317.00     1.4950
-bond          3    3          350.00     1.5100
-bond          3    4          570.00     1.2290
-bond          3    5          450.00     1.3640
-bond          3    6          317.00     1.5220
-bond          3   10          317.00     1.5220
-bond          3   12          469.00     1.4000
-bond          3   13          317.00     1.5220
-bond          3   19          400.00     1.4440
-bond          3   20          214.00     1.3270
-bond          3   21          300.00     1.7900
-bond          3   24          490.00     1.3350
-bond          3   44          317.00     1.5220
-bond          3   46          340.00     1.0900
-bond          3   47          410.00     1.4440
-bond          3   48          400.00     1.4900
-bond          3   50          385.00     1.4600
-bond          3   52          656.00     1.2500
-bond          3   56          457.00     1.3580
-bond          3   57          418.00     1.3880
-bond          3   60          447.00     1.4190
-bond          3   65          300.00     1.9800
-bond          3   84          400.00     1.4900
-bond          3   86          385.00     1.4600
-bond          3  105          424.00     1.3830
-bond          3  107          490.00     1.3350
-bond          4   25          553.00     0.3000
-bond          4   64          525.00     1.4800
-bond          4   89          570.00     1.2290
-bond          4  110          700.00     1.1710
-bond          5    6          386.00     1.4250
-bond          5    7          553.00     0.9450
-bond          5   10          386.00     1.4250
-bond          5   13          320.00     1.4100
-bond          5   20          250.00     1.4700
-bond          5   24          400.00     1.3800
-bond          5   25          340.00     0.3000
-bond          5   44          320.00     1.4500
-bond          5   47          450.00     1.3700
-bond          5   48          450.00     1.3640
-bond          5   51          320.00     1.3800
-bond          5   64          230.00     1.6100
-bond          5   79          450.00     1.6700
-bond          5  106           94.00     1.8000
-bond          5  108          374.00     1.6400
-bond          6    6          260.00     1.5260
-bond          6   10          260.00     1.5260
-bond          6   11          317.00     1.5000
-bond          6   13          260.00     1.5260
-bond          6   14          317.00     1.5000
-bond          6   15          222.00     1.8100
-bond          6   16          222.00     1.8100
-bond          6   20          320.00     1.4250
-bond          6   24          337.00     1.4490
-bond          6   44          382.00     1.4480
-bond          6   47          317.00     1.5100
-bond          6   51          260.00     1.5260
-bond          6   53          367.00     1.4710
-bond          6   55          337.00     1.4630
-bond          6   79          222.00     1.8100
-bond          6  105          337.00     1.4750
-bond          7   20          553.00     0.9450
-bond          7   25          340.00     0.1000
-bond          9    9          530.00     1.3400
-bond          9   11          530.00     1.3400
-bond          9   14          530.00     1.3400
-bond         10   10          260.00     1.5260
-bond         10   11          317.00     1.5000
-bond         10   14          317.00     1.5000
-bond         10   20          320.00     1.4250
-bond         10   24          337.00     1.4490
-bond         10   44          382.00     1.4480
-bond         10  105          337.00     1.4750
-bond         11   11          530.00     1.3400
-bond         11   13          317.00     1.5000
-bond         11   14          530.00     1.3400
-bond         11   79          222.00     1.7600
-bond         12   12          469.00     1.4000
-bond         12   48          469.00     1.4000
-bond         12   60          469.00     1.4000
-bond         12   81          469.00     1.4000
-bond         13   13          268.00     1.5290
-bond         13   14          317.00     1.5000
-bond         13   15          222.00     1.8100
-bond         13   16          222.00     1.8100
-bond         13   18          390.00     1.4300
-bond         13   19          390.00     1.4700
-bond         13   20          320.00     1.4100
-bond         13   21          245.00     1.7810
-bond         13   22          340.00     1.7900
-bond         13   24          337.00     1.4490
-bond         13   25          340.00     0.3000
-bond         13   44          382.00     1.4480
-bond         13   46          340.00     1.0900
-bond         13   47          317.00     1.5100
-bond         13   48          317.00     1.5100
-bond         13   50          317.00     1.5100
-bond         13   51          268.00     1.5290
-bond         13   53          367.00     1.4710
-bond         13   55          337.00     1.4630
-bond         13   56          337.00     1.4490
-bond         13   57          337.00     1.4750
-bond         13   60          317.00     1.5100
-bond         13   64          212.00     1.8430
-bond         13   65          245.00     1.9450
-bond         13   66          200.00     2.1900
-bond         13   79          340.00     1.7700
-bond         13   80          317.00     1.4950
-bond         13   83          317.00     1.5040
-bond         13   84          317.00     1.5040
-bond         13   85          317.00     1.5040
-bond         13   87          317.00     1.4950
-bond         13   90          337.00     1.4490
-bond         13   91          280.00     1.5100
-bond         13   95          532.80     1.4600
-bond         13  101          382.00     1.4480
-bond         13  102          375.00     1.4900
-bond         13  104          212.00     1.8200
-bond         13  105          337.00     1.4750
-bond         13  107          337.00     1.4490
-bond         13  108          187.00     1.8600
-bond         13  109          317.00     1.5100
-bond         14   14          530.00     1.3400
-bond         15   17          274.00     1.3360
-bond         15   48          250.00     1.7400
-bond         16   16          166.00     2.0380
-bond         16   19          300.00     1.6850
-bond         16   24          250.00     1.7300
-bond         16   25          340.00     0.5000
-bond         16   47          250.00     1.7600
-bond         16   48          250.00     1.7600
-bond         16   61          250.00     1.7300
-bond         16   82          250.00     1.7600
-bond         16   84          250.00     1.7400
-bond         16   91          222.00     1.8100
-bond         16  108          144.00     2.1500
-bond         17   25          340.00     0.1000
-bond         18   18          550.00     1.1200
-bond         18   19          650.00     1.1570
-bond         18   48          400.00     1.4100
-bond         18   56          550.00     1.2400
-bond         19   19         1150.00     1.2100
-bond         19   21          330.00     1.6370
-bond         19   46          420.00     1.0800
-bond         19   47          400.00     1.4260
-bond         19   48          400.00     1.4510
-bond         19   50          400.00     1.4260
-bond         19   65          330.00     1.7840
-bond         19   88          400.00     1.4510
-bond         19   91          400.00     1.4510
-bond         20   20          250.00     1.4700
-bond         20   21          200.00     1.6900
-bond         20   24          320.00     1.4500
-bond         20   25          340.00     0.3000
-bond         20   44          320.00     1.4500
-bond         20   47          450.00     1.3700
-bond         20   48          450.00     1.3640
-bond         20   51          320.00     1.3800
-bond         20   60          340.00     1.3600
-bond         20   61          462.00     1.3990
-bond         20   64          230.00     1.6100
-bond         20   82          462.00     1.3570
-bond         20   84          340.00     1.3600
-bond         20  108          374.00     1.6400
-bond         21   25          300.00     0.3000
-bond         21   47          300.00     1.7250
-bond         21   48          300.00     1.7250
-bond         21   82          300.00     1.7250
-bond         21   83          300.00     1.7250
-bond         21   84          300.00     1.7250
-bond         21   87          300.00     1.7250
-bond         21   88          300.00     1.7250
-bond         21  108          223.00     2.0200
-bond         22   23          700.00     1.5300
-bond         22   25          340.00     0.5000
-bond         23   25          340.00     0.3000
-bond         23   79          700.00     1.4400
-bond         24   25          367.00     0.3000
-bond         24   45          434.00     1.0100
-bond         24   48          427.00     1.3810
-bond         24   59          427.00     1.3810
-bond         24   79          434.00     1.6700
-bond         24   84          427.00     1.3810
-bond         24   88          427.00     1.3810
-bond         24   91          337.00     1.4490
-bond         24  103          500.00     1.2700
-bond         24  106           40.00     2.0500
-bond         25   25          340.00     0.3000
-bond         25   44          340.00     0.3000
-bond         25   45          340.00     0.1000
-bond         25   46          340.00     0.3000
-bond         25   47          340.00     0.3000
-bond         25   48          367.00     0.3000
-bond         25   49          340.00     0.3000
-bond         25   53          340.00     0.3000
-bond         25   56          367.00     0.3000
-bond         25   61          367.00     0.3000
-bond         25   65          300.00     0.3000
-bond         25  103          340.00     0.1000
-bond         31   32          600.00     0.9572
-bond         31   33          900.00     0.1500
-bond         31  106           40.00     2.0500
-bond         34   35          529.60     0.9572
-bond         36   37          600.00     0.9572
-bond         36   38          900.00     0.1750
-bond         39   40          600.00     0.9572
-bond         39   41          900.00     0.7000
-bond         42   43          600.00     1.0000
-bond         44   44          350.00     1.4450
-bond         44   45          434.00     1.0100
-bond         44   48          481.00     1.3400
-bond         44   79          340.00     1.7700
-bond         44   91          382.00     1.4480
-bond         44  108          266.00     1.7400
-bond         45   53          434.00     1.0100
-bond         45   55          434.00     1.0100
-bond         45   56          434.00     1.0100
-bond         45   57          434.00     1.0100
-bond         45  101          434.00     1.0100
-bond         45  105          434.00     1.0100
-bond         45  108          166.00     1.4800
-bond         46   47          340.00     1.0800
-bond         46   50          340.00     1.0800
-bond         46   51          340.00     1.0900
-bond         46   80          340.00     1.0800
-bond         46   91          340.00     1.0880
-bond         46   95          532.80     1.0840
-bond         46  108          166.00     1.4800
-bond         46  109          340.00     1.0800
-bond         47   47          549.00     1.3400
-bond         47   48          427.00     1.4330
-bond         47   50          549.00     1.3400
-bond         47   57          448.00     1.3650
-bond         47   58          367.00     1.0800
-bond         47   65          300.00     1.9000
-bond         47   66          250.00     2.0800
-bond         47   86          385.00     1.4600
-bond         47   91          317.00     1.5100
-bond         47  105          448.00     1.3650
-bond         47  110          700.00     1.3050
-bond         48   48          469.00     1.4000
-bond         48   49          367.00     1.0800
-bond         48   50          427.00     1.4330
-bond         48   53          400.00     1.4500
-bond         48   55          481.00     1.3400
-bond         48   56          483.00     1.3390
-bond         48   57          427.00     1.3810
-bond         48   60          469.00     1.4040
-bond         48   61          414.00     1.3910
-bond         48   64          220.00     1.7800
-bond         48   65          300.00     1.8700
-bond         48   66          250.00     2.0800
-bond         48   79          340.00     1.7700
-bond         48   81          469.00     1.4000
-bond         48   84          546.00     1.3670
-bond         48   86          469.00     1.4000
-bond         48   88          469.00     1.4210
-bond         48   91          317.00     1.4900
-bond         48  101          382.00     1.3850
-bond         48  102          400.00     1.4600
-bond         48  109          427.00     1.4330
-bond         49   59          367.00     1.0800
-bond         49   62          340.00     1.0800
-bond         49   82          367.00     1.0800
-bond         49   83          367.00     1.0800
-bond         49   84          367.00     1.0800
-bond         49   85          367.00     1.0800
-bond         49   87          367.00     1.0800
-bond         49   88          367.00     1.0800
-bond         50   50          385.00     1.4600
-bond         50   56          457.00     1.2900
-bond         50   84          549.00     1.3650
-bond         50  109          385.00     1.4600
-bond         51  105          337.00     1.4750
-bond         52   64          525.00     1.4800
-bond         53   54          434.00     1.0100
-bond         54   55          434.00     1.0100
-bond         55   59          481.00     1.3400
-bond         55   82          481.00     1.3400
-bond         56   56          500.00     1.3200
-bond         56   59          502.00     1.3240
-bond         56   60          461.00     1.3540
-bond         56   82          461.00     1.3540
-bond         56   86          483.00     1.3390
-bond         56  103          550.00     1.2100
-bond         56  109          457.00     1.2900
-bond         57   60          436.00     1.3740
-bond         57   61          400.00     1.3490
-bond         57   62          440.00     1.3710
-bond         57   81          428.00     1.3800
-bond         57   82          477.00     1.3430
-bond         57   84          427.00     1.3810
-bond         57   85          427.00     1.3810
-bond         57   86          385.00     1.4400
-bond         58   83          367.00     1.0800
-bond         58   84          367.00     1.0800
-bond         59   63          367.00     1.0800
-bond         60   60          520.00     1.3700
-bond         60   61          414.00     1.3910
-bond         60   80          388.00     1.4590
-bond         60   81          447.00     1.4190
-bond         60   87          469.00     1.4240
-bond         60  105          436.00     1.3740
-bond         61   61          400.00     1.2800
-bond         61   62          529.00     1.3040
-bond         61   82          488.00     1.3350
-bond         61   83          410.00     1.3940
-bond         61   84          410.00     1.3940
-bond         61   88          410.00     1.3200
-bond         62   63          367.00     1.0800
-bond         62  105          440.00     1.3710
-bond         63   82          367.00     1.0800
-bond         64  108          108.00     2.2500
-bond         65   82          300.00     1.8700
-bond         65   83          300.00     1.8700
-bond         65   84          300.00     1.8700
-bond         65   87          300.00     1.8700
-bond         65   88          300.00     1.8700
-bond         65  108          151.00     2.1900
-bond         66   82          250.00     2.0800
-bond         66   83          250.00     2.0800
-bond         66   84          250.00     2.0800
-bond         66   87          250.00     2.0800
-bond         66   88          250.00     2.0800
-bond         66  108          108.00     2.4400
-bond         77   78          500.00     1.8000
-bond         80   84          546.00     1.3520
-bond         82   86          385.00     1.4600
-bond         82   87          520.00     1.3700
-bond         83   84          520.00     1.3700
-bond         83   86          385.00     1.4600
-bond         84   84          512.00     1.3750
-bond         84   86          385.00     1.4600
-bond         84   87          546.00     1.3670
-bond         84   88          520.00     1.3700
-bond         85   85          520.00     1.3700
-bond         86   86          385.00     1.4600
-bond         86   87          385.00     1.4600
-bond         86   88          385.00     1.4600
-bond         87   87          469.00     1.4240
-bond         87   88          469.00     1.4240
-bond         89   90          490.00     1.3350
-bond         89   91          317.00     1.5220
-bond         90   91          337.00     1.4490
-bond         91   91          260.00     1.5200
-bond        102  103          550.00     1.2250
-bond        108  108           94.00     2.3200
-bond        109  109          549.00     1.3450
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        25    1   25      33.00     109.47
-angle         1    2    2      50.00     109.50
-angle         2    2    2      63.00     112.40
-angle         2    2    3      63.00     112.40
-angle         2    2    5      80.00     109.50
-angle         2    2    6      63.00     112.40
-angle         6    2    6      63.00     112.40
-angle         5    2    6      80.00     109.50
-angle         2    2   10      63.00     112.40
-angle         3    2   10      63.00     112.40
-angle         6    2   10      63.00     112.40
-angle        10    2   10      63.00     112.40
-angle         5    2   10      80.00     109.50
-angle        10    2   12      63.00     114.00
-angle         6    2   13      63.00     112.40
-angle        10    2   15      50.00     108.60
-angle         2    2   16      50.00     114.70
-angle        10    2   16      50.00     114.70
-angle         2    2   20      80.00     109.50
-angle         6    2   20      80.00     109.50
-angle        10    2   20      80.00     109.50
-angle         3    2   24      80.00     110.30
-angle         2    2   24      80.00     111.20
-angle         2    2   44      56.20     109.47
-angle         6    2   44      56.20     109.47
-angle        10    2   44      56.20     109.47
-angle        13    2   44      56.20     109.47
-angle         3    2   44      80.00     111.20
-angle         2    2   48      63.00     112.40
-angle        10    2   48      63.00     114.00
-angle         2    2   51      63.00     112.40
-angle         6    2   51      63.00     112.40
-angle         2    2   53      80.00     111.20
-angle         2    2   55      80.00     111.20
-angle        10    2   80      63.00     115.60
-angle         2    3    4      80.00     120.40
-angle         1    3    4      80.00     121.00
-angle         3    3    4      80.00     121.40
-angle         4    3    4      80.00     126.00
-angle         4    3    5      80.00     121.00
-angle         4    3    6      80.00     120.40
-angle         5    3   10      70.00     115.00
-angle         4    3   10      80.00     120.40
-angle         5    3   12      70.00     120.00
-angle        12    3   12      85.00     120.00
-angle         5    3   13      70.00     108.00
-angle        13    3   13      70.00     116.00
-angle         1    3   13      80.00     111.00
-angle         3    3   13      80.00     117.20
-angle         4    3   13      80.00     120.40
-angle        10    3   20      81.00     111.40
-angle        13    3   20      81.00     111.40
-angle         4    3   20      83.00     123.40
-angle        13    3   21      75.00     109.00
-angle         4    3   21      75.00     119.00
-angle        24    3   24      70.00     114.20
-angle         2    3   24      70.00     116.60
-angle         3    3   24      70.00     116.60
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-angle        47   91   91      63.00     114.00
-angle        90   91   91      80.00      89.00
-angle        13   95   13     172.80     120.00
-angle        13   95   46     144.00     120.00
-angle        13  101   45      35.00     109.50
-angle        45  101   45      43.60     106.40
-angle        45  101   48      50.00     112.50
-angle        13  101   48      50.00     120.50
-angle        13  102  103      80.00     117.50
-angle        48  102  103      80.00     117.50
-angle       103  102  103      80.00     125.00
-angle        25  103   25      10.00     109.50
-angle        25  103  102      10.00     109.50
-angle        13  104   13      45.00     109.50
-angle         3  105   10      70.00     117.60
-angle         3  105   13      70.00     117.60
-angle         3  105   45      35.00     119.20
-angle        45  105   47      35.00     119.20
-angle        13  105   47      70.00     121.20
-angle         3  105   47      70.00     121.60
-angle         3  105   51      70.00     117.60
-angle        47  105   51      70.00     121.20
-angle        45  105   60      30.00     125.80
-angle         6  105   60      70.00     125.80
-angle        10  105   60      70.00     125.80
-angle        13  105   60      70.00     125.80
-angle        51  105   60      70.00     125.80
-angle        45  105   62      30.00     128.80
-angle        60  105   62      70.00     105.40
-angle         6  105   62      70.00     128.80
-angle        10  105   62      70.00     128.80
-angle        13  105   62      70.00     128.80
-angle        51  105   62      70.00     128.80
-angle         4  106   24      20.00     109.50
-angle        24  106   24      20.00     109.50
-angle        13  107   13      50.00     118.00
-angle         3  107   13      50.00     121.90
-angle         1  108   13      35.00     110.50
-angle        13  108   13      60.00     110.00
-angle        13  108   20      60.00     100.00
-angle        20  108   20      60.00     110.00
-angle        13  108   21      35.00     110.50
-angle        45  108   45      35.00     109.50
-angle        13  108   45      35.00     110.50
-angle        46  108   46      35.00     109.50
-angle        13  108   46      35.00     110.50
-angle        13  108   65      35.00     110.50
-angle        13  108   66      35.00     110.50
-angle        13  108  108      50.00     112.00
-angle        46  109   48      35.00     123.30
-angle        46  109   50      35.00     120.00
-angle        13  109   50      70.00     124.00
-angle        46  109  109      35.00     120.00
-angle        13  109  109      70.00     124.00
-angle        50  109  109      70.00     124.00
-angle        48  109  109      85.00     117.00
-angle         4  110   47     160.00     180.00
-angle        47  110   47     160.00     180.00
-
-
-      ################################
-      ##                            ##
-      ##   Urey-Bradley Parameters  ##
-      ##                            ##
-      ################################
-
-
-ureybrad     35   34   35      38.25     1.5537
-
-
-      #####################################
-      ##                                 ##
-      ##  Improper Torsional Parameters  ##
-      ##                                 ##
-      #####################################
-
-
-imptors       0    0    3    4           21.000  180.0  2
-imptors       0    0    3   52           21.000  180.0  2
-imptors       0    0   24    0            5.000  180.0  2
-imptors       0    0   47    0           30.000  180.0  2
-imptors       0    0   48    0            5.000  180.0  2
-
-
-      ############################
-      ##                        ##
-      ##  Torsional Parameters  ##
-      ##                        ##
-      ############################
-
-
-    ###################################################################
-    ##                                                               ##
-    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
-    ##                                                               ##
-    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
-    ##  values; the list below shows functional groups for which     ##
-    ##  these alternate (commented) values should be preferred; the  ##
-    ##  values are in the same order as in the full parameter list   ##
-    ##                                                               ##
-    ##    4    3    3   36      generic (default)                    ##
-    ##    4    3    3   36      dicarbonyls                          ##
-    ##   36    3    3   36      hydrocarbon (default)                ##
-    ##   36    3    3   36      dicarbonyls                          ##
-    ##   13    3    5    7      carboxylic acid (default)            ##
-    ##   13    3    5    7      1,2-diacid monoanion                 ##
-    ##    4    3   13   13      peptide (default)                    ##
-    ##    4    3   13   13      propanamide                          ##
-    ##    4    3   13   13      carboxylic acid                      ##
-    ##    4    3   13   13      dicarboxylic acid                    ##
-    ##    4    3   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    4    3   13   13      1,2-diacid monoanion                 ##
-    ##    5    3   13   13      carboxylic acid (default)            ##
-    ##    5    3   13   13      dicarboxylic acid                    ##
-    ##   35    3   13   13      peptide psi' (default)               ##
-    ##   35    3   13   13      propanamide                          ##
-    ##   35    3   13   13      beta-3-peptide, last psi             ##
-    ##    4    3   29   13      esters (default)                     ##
-    ##    4    3   29   13      benzoic esters                       ##
-    ##    7    5   13   13      alcohols (default)                   ##
-    ##    7    5   13   13      trifluoroethanol                     ##
-    ##    7    5   13   13      hexopyranoses                        ##
-    ##    7    5   13   36      alcohols (default)                   ##
-    ##    7    5   13   36      axial cyclohexanol                   ##
-    ##    7    5   13   36      trifluoroethanol                     ##
-    ##    0   13   13   13      alcohols, ethers (default)           ##
-    ##    0   13   13   13      hexopyranoses                        ##
-    ##    3   13   13    3      dicarboxylic acid (default)          ##
-    ##    3   13   13    3      1,2-diacid monoanion                 ##
-    ##    3   13   13   13      butanamide (default)                 ##
-    ##    3   13   13   13      carboxylate ion                      ##
-    ##    3   13   13   13      aldyhyde, ketone, acyl halide        ##
-    ##    3   13   13   36      all carbonyls (default)              ##
-    ##    3   13   13   36      dicarboxylic acid                    ##
-    ##    3   13   13   36      aldehyde, ketone, acyl halide        ##
-    ##    5   13   13    5      diols only (default)                 ##
-    ##    5   13   13    5      triols only                          ##
-    ##    5   13   13    5      hexopyranoses                        ##
-    ##   13   13   13   13      hydrocarbon (default)                ##
-    ##   13   13   13   13      perfluoroalkane                      ##
-    ##   13   13   13   35      peptide chi-1 (default)              ##
-    ##   13   13   13   35      N-propylformamide                    ##
-    ##   36   13   13   69      generic (default)                    ##
-    ##   36   13   13   69      sulfone                              ##
-    ##   13   13   33   13      amine (default)                      ##
-    ##   13   13   33   13      exocyclic amine                      ##
-    ##   13   13   33   13      exocyclic 1,4-diamine                ##
-    ##   13   13   33   34      amine (default)                      ##
-    ##   13   13   33   34      azetidine, 4-ring                    ##
-    ##   13   13   33   34      pyrrolidine, 5-ring                  ##
-    ##   13   13   33   34      cyclic amine                         ##
-    ##   13   13   33   34      cyclic 1,4-diamine                   ##
-    ##   13   13   35    3      peptide phi' (default)               ##
-    ##   13   13   35    3      N-ethylformamide                     ##
-    ##   13   13   35    3      beta-3-peptide, first theta tors     ##
-    ##   13   13   35   13      proline, CD-N-CA-CB (default)        ##
-    ##   13   13   35   13      proline, CG-CD-N-CA                  ##
-    ##   36   13   35    3      peptide phi'' (default)              ##
-    ##   36   13   35    3      N-methylformamide                    ##
-    ##   13   13   47    0      imidazole, indole, purine (default)  ##
-    ##   13   13   47    0      nucleoside chi                       ##
-    ##   13   13   47   52      nucleoside (default)                 ##
-    ##   13   13   47   52      imidazole, indole, purine            ##
-    ##   29   13   47    0      imidazole, indole, purine (default)  ##
-    ##   29   13   47    0      nucleoside chi                       ##
-    ##   29   13   95   52      nucleoside (default)                 ##
-    ##   29   13   95   52      imidazole, indole, purine            ##
-    ##   13   13   97   13      generic (default)                    ##
-    ##   13   13   97   13      generic                              ##
-    ##   17   15   38    0      aromatic thiol (default)             ##
-    ##   17   15   38    0      aromatic thiol, N-C-S-H              ##
-    ##   13   29   54   42      phosphonates (default)               ##
-    ##   13   29   54   42      dimethyl phosphate                   ##
-    ##   34   35   72   16      diaryl amine (default)               ##
-    ##   34   35   72   16      aniline-like                         ##
-    ##   34   35   72   29      diaryl amine (default)               ##
-    ##   34   35   72   29      aniline-like                         ##
-    ##   13   40   40   37      diene (default)                      ##
-    ##   13   40   40   37      2-methyl-1,3-butadiene               ##
-    ##    0   46   72    0      generic (default)                    ##
-    ##    0   46   72    0      generic                              ##
-    ##    0   47   72    0      generic (default)                    ##
-    ##    0   47   72    0      generic                              ##
-    ##    0   47   74    0      generic (default)                    ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   47   74    0      generic                              ##
-    ##    0   51   72    0      generic (default)                    ##
-    ##    0   51   72    0      HA-CR-NB-?? or N?-CR-NB-??           ##
-    ##    0   72   77    0      generic (default)                    ##
-    ##    0   72   77    0      biphenyl-like, N-C-C-C               ##
-    ##                                                               ##
-    ###################################################################
-
-
-torsion       0    2    2    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       0    2    2    6     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       1    2    2    2     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       1    2    2    6     -2.000 0.0 1   0.700 180.0 2   3.000 0.0 3
-torsion       2    2    2    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   13     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion       6    2    2    6     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2    2   65     -2.000 0.0 1   0.500 180.0 2   3.250 0.0 3
-torsion      10    2    2   10     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       6    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion      10    2    5    7      0.300 0.0 1   0.000 180.0 2   1.300 0.0 3
-torsion       0    2   10    2     -2.500 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   10    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       2    2   13    2     -3.400 0.0 1   1.250 180.0 2   3.100 0.0 3
-torsion       6    2   20    2     -7.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       6    2   20    6     -8.400 0.0 1   3.000 180.0 2   1.800 0.0 3
-torsion       4    3    3    4      1.600 0.0 1   3.200 180.0 2   0.000 0.0 3
-torsion       4    3    3   13      0.000 0.0 1   0.500 180.0 2   0.000 0.0 3
-torsion       4    3    3   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3    3   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3    3   36      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   13      0.700 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13    3    3   24     -0.500 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      13    3    3   46      0.800 0.0 1  -0.760 180.0 2   0.000 0.0 3
-torsion      24    3    3   46     -0.900 0.0 1   0.300 180.0 2   0.000 0.0 3
-torsion      46    3    3   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-#torsion     36    3    3   36      0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3    3    5    7      3.000 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion       4    3    5    7      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-#torsion     13    3    5    7      3.200 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3    5    7     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3    5    7      1.500 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      48    3    5    7      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion       3    3   13   46      0.000 0.0 1   0.000 180.0 2   0.085 0.0 3
-torsion       4    3   13    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   1.166 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-#torsion      4    3   13   13     -0.750 0.0 1  -0.550 180.0 2  -0.250 0.0 3
-#torsion      4    3   13   13     -0.277 0.0 1   1.228 180.0 2  -0.694 0.0 3
-#torsion      4    3   13   13     -1.000 0.0 1  -1.900 180.0 2  -0.900 0.0 3
-torsion       4    3   13   21     -0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       4    3   13   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   13   48      0.000 0.0 1   0.546 180.0 2   0.000 0.0 3
-torsion       5    3   13   13      0.000 0.0 1   1.412 180.0 2   0.000 0.0 3
-#torsion      5    3   13   13      1.000 0.0 1   0.546 180.0 2   0.450 0.0 3
-torsion       5    3   13   44      5.260 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       5    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13    3   13   13      1.454 0.0 1  -0.144 180.0 2  -0.775 0.0 3
-torsion      13    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      20    3   13   13      0.000 0.0 1   0.000 180.0 2  -0.553 0.0 3
-torsion      20    3   13   46      0.000 0.0 1   0.000 180.0 2   0.132 0.0 3
-torsion      21    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      24    3   13   13      1.173 0.0 1   0.189 180.0 2  -1.200 0.0 3
-#torsion     35    3   13   13      3.250 0.0 1  -0.402 180.0 2  -0.136 0.0 3
-#torsion     35    3   13   13      3.260 0.0 1   0.440 180.0 2   0.600 0.0 3
-torsion      24    3   13   21      0.650 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   13   24      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      24    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion      48    3   13   46      0.000 0.0 1   0.000 180.0 2   0.275 0.0 3
-torsion      52    3   13   13      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   44      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion      52    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65    3   13   46      0.000 0.0 1   0.000 180.0 2   0.360 0.0 3
-torsion     107    3   13   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   13      0.000 0.0 1   5.124 180.0 2   0.000 0.0 3
-#torsion      4    3   29   13      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       4    3   20   48      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      13    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      13    3   20   48      1.500 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      24    3   20   13     -2.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion      46    3   20   13      4.669 0.0 1   5.124 180.0 2   0.000 0.0 3
-torsion      48    3   20   13      4.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       3    3   24   13      0.400 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       3    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24    5      0.000 0.0 1   6.603 180.0 2   0.000 0.0 3
-torsion       4    3   24   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3   24   47      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4    3   24   91      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       5    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24    5      4.542 0.0 1   6.603 180.0 2   1.045 0.0 3
-torsion      13    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      13    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      20    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      24    3   24    3      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      24    3   24   13      4.600 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      46    3   24   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      47    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      48    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      48    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      84    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      87    3   24   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   84      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      87    3   24   87      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0    3   47   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   47   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   47   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     107    3   47   47      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       5    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion      20    3   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      46    3   48   48      0.000 0.0 1   0.200 180.0 2   0.000 0.0 3
-torsion       0    3   50   13      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
-torsion       4    3   50   47      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3   50   47      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   50   47      0.800 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion      13    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13    3   56   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46    3   56   45      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       4    3   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   57      2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   57     -2.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion      82    3   82   61      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
-torsion       4    3   84   20     -0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion       4    3   84   87      0.750 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   20      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      84    3   84   87      0.000 0.0 1   1.500 180.0 2   0.000 0.0 3
-torsion      48    3   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0    3   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4    3   87   84      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       4    3   87   87      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   84      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      24    3   87   87      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion       4    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      13    3  107   13      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4    3  109  109      2.500 0.0 1   6.000 180.0 2   0.000 0.0 3
-torsion       5    3  109  109      3.200 0.0 1  -3.000 180.0 2   0.000 0.0 3
-torsion       0    4  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   10    2      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   10    6      0.300 0.0 1   0.000 180.0 2   0.500 0.0 3
-torsion       7    5   13    2      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13    6      0.000 0.0 1   0.000 180.0 2   0.200 0.0 3
-torsion       7    5   13   13     -0.356 0.0 1  -0.174 180.0 2   0.492 0.0 3
-#torsion      7    5   13   13      4.478 0.0 1  -2.175 180.0 2   0.000 0.0 3
-#torsion      7    5   13   13      2.674 0.0 1  -2.883 180.0 2   1.026 0.0 3
-torsion       7    5   13   46      0.000 0.0 1   0.000 180.0 2   0.352 0.0 3
-#torsion      7    5   13   36     -2.589 0.0 1  -1.123 180.0 2   0.270 0.0 3
-#torsion      7    5   13   36      0.000 0.0 1   0.000 180.0 2   0.476 0.0 3
-torsion       7    5   13   47     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   48     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   13   50     -0.900 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       7    5   24    3      5.519 0.0 1  -6.700 180.0 2   0.581 0.0 3
-torsion       7    5   24   45      2.722 0.0 1  -5.154 180.0 2   0.000 0.0 3
-torsion       7    5   47   47      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   48   48      0.000 0.0 1   1.682 180.0 2   0.000 0.0 3
-torsion       7    5   51   20     -1.257 0.0 1  -1.806 180.0 2   0.003 0.0 3
-torsion       7    5   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   64    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   13     -0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   23      0.750 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       7    5   79   48      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13    3     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   13   24      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion       1   13   13    1     -2.500 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion       1   13   13    5      0.000 0.0 1   0.000 180.0 2   0.540 0.0 3
-torsion       1   13   13   13      0.300 0.0 1  -0.400 180.0 2   0.400 0.0 3
-torsion       1   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       3   13   13    3     -0.550 0.0 1   0.000 180.0 2   1.000 0.0 3
-#torsion      3   13   13    3      0.800 0.0 1   0.000 180.0 2   0.900 0.0 3
-torsion       3   13   13    5     -6.180 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   13     -2.060 0.0 1  -0.313 180.0 2   0.315 0.0 3
-#torsion      3   13   13   13     -3.185 0.0 1  -0.825 180.0 2   0.493 0.0 3
-#torsion      3   13   13   13     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   15     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   16     -4.344 0.0 1  -1.714 180.0 2   0.000 0.0 3
-torsion       3   13   13   24     -9.000 0.0 1   2.000 180.0 2   0.800 0.0 3
-torsion       3   13   13   46      0.000 0.0 1   0.000 180.0 2  -0.100 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2   0.074 0.0 3
-#torsion      3   13   13   36      0.000 0.0 1   0.000 180.0 2  -0.076 0.0 3
-torsion       3   13   13   48     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   80     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13    5      9.508 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5     12.234 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion      5   13   13    5      9.066 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   13     -1.552 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   20      4.319 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   44      8.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       5   13   13   24      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion       5   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
-torsion      13   13   13   15      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13   16      2.619 0.0 1  -0.620 180.0 2   0.258 0.0 3
-torsion      13   13   13   19      0.000 0.0 1  -0.650 180.0 2   0.000 0.0 3
-torsion      13   13   13   21      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   44      2.392 0.0 1  -0.674 180.0 2   0.550 0.0 3
-torsion      13   13   13   24      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-#torsion     13   13   13   35      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   13   51      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   53      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      13   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      13   13   13   79      1.262 0.0 1  -0.198 180.0 2   0.465 0.0 3
-torsion      13   13   13  107      1.964 0.0 1   0.000 180.0 2   0.659 0.0 3
-torsion      13   13   13  108      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      15   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      16   13   13   46      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-torsion      19   13   13   46      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      20   13   13   20     -0.550 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      20   13   13   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      21   13   13   21     -0.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   44      2.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   13   46      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      44   13   13   44     11.035 0.0 1  -0.968 180.0 2   0.270 0.0 3
-torsion      44   13   13   46     -1.013 0.0 1  -0.709 180.0 2   0.473 0.0 3
-torsion      44   13   13   48     -0.800 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   46      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      24   13   13   48      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      24   13   13   80      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   47      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      46   13   13   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   51      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   53      0.000 0.0 1   0.000 180.0 2   0.384 0.0 3
-torsion      46   13   13   55      0.000 0.0 1   0.000 180.0 2  -0.582 0.0 3
-torsion      46   13   13   59      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   62      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   65      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   66      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   13   79      0.000 0.0 1   0.000 180.0 2   0.452 0.0 3
-#torsion     36   13   13   69      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   13   80      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   82      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   83      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   84      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   87      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13   88      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   13  102      0.000 0.0 1   0.000 180.0 2  -0.225 0.0 3
-torsion      46   13   13  104      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13  107      0.000 0.0 1   0.000 180.0 2   0.464 0.0 3
-torsion      46   13   13  108      0.000 0.0 1   0.000 180.0 2   0.450 0.0 3
-torsion      46   13   13  109      0.000 0.0 1   0.000 180.0 2   0.366 0.0 3
-torsion      48   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   13   13  108      5.200 0.0 1  -0.500 180.0 2   0.000 0.0 3
-torsion      13   13   15   17     -0.759 0.0 1  -0.282 180.0 2   0.680 0.0 3
-torsion      46   13   15   17      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
-torsion      13   13   16   13      0.925 0.0 1  -0.576 180.0 2   0.677 0.0 3
-torsion      13   13   16   16      1.941 0.0 1  -0.836 180.0 2   0.935 0.0 3
-torsion      46   13   16   13      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion      46   13   16   16      0.000 0.0 1   0.000 180.0 2   0.558 0.0 3
-torsion      46   13   16   48      0.000 0.0 1   0.000 180.0 2   0.647 0.0 3
-torsion       0   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   18   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   19   19      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   20   13     -0.521 0.0 1  -2.018 180.0 2   1.996 0.0 3
-torsion      56   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      57   13   20   13     -0.500 0.0 1  -1.500 180.0 2   1.000 0.0 3
-torsion      13   13   20    3     -1.220 0.0 1  -0.126 180.0 2   0.422 0.0 3
-torsion      13   13   20   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   13   20   64     -1.420 0.0 1  -0.620 180.0 2   0.100 0.0 3
-torsion      46   13   20    0      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20    3      0.000 0.0 1   0.000 180.0 2   0.198 0.0 3
-torsion      46   13   20   47      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   48      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   51      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      46   13   20   64      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   44   13      0.416 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.536 0.0 1  -0.128 180.0 2   0.695 0.0 3
-#torsion     13   13   33   13      1.464 0.0 1  -0.128 180.0 2   0.695 0.0 3
-torsion      13   13   44   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
-#torsion     13   13   33   34      0.200 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      0.819 0.0 1  -0.417 180.0 2   0.418 0.0 3
-#torsion     13   13   33   34      1.522 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   44   13      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion      46   13   44   45      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion      46   13   44   48      0.000 0.0 1   0.000 180.0 2   0.560 0.0 3
-torsion       0   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   24    3     -2.365 0.0 1   0.912 180.0 2  -0.850 0.0 3
-torsion       3   13   24   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion       3   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24    3      0.000 0.0 1   0.462 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-#torsion     13   13   35    3      1.130 0.0 1  -1.420 180.0 2   0.440 0.0 3
-torsion      13   13   24   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   35   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      13   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   24   79      2.929 0.0 1  -2.533 180.0 2   0.497 0.0 3
-torsion      13   13   24   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      46   13   24    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     36   13   35    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13   24   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   24   79      1.362 0.0 1  -1.457 180.0 2   0.149 0.0 3
-torsion      48   13   24   59      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion       0   13   47   46      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion       0   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   47   50      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   47   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   47   13      2.817 0.0 1  -0.169 180.0 2   0.543 0.0 3
-torsion      13   13   47   47      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      13   13   47   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   47   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   47   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13   47   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   47  110      0.000 0.0 1   0.000 180.0 2  -0.250 0.0 3
-torsion      47   13   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   13   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   48   48      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   48   56     -0.500 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      21   13   48   48      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      64   13   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      65   13   48   48      0.000 0.0 1   0.000 180.0 2   0.400 0.0 3
-torsion       0   13   50   47      0.500 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   50   50      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50   50      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   13   50  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      13   13   51    0      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-torsion      13   13   51   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   51   20      0.000 0.0 1   0.000 180.0 2   0.468 0.0 3
-torsion      13   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion      13   13   53   45      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   53   13      0.000 0.0 1   0.000 180.0 2   0.302 0.0 3
-torsion      46   13   53   45      0.000 0.0 1   0.000 180.0 2   0.261 0.0 3
-torsion      46   13   53   48      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      46   13   53   54      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   55   45     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      13   13   55   48      1.829 0.0 1   0.243 180.0 2  -0.498 0.0 3
-torsion      13   13   55   54     -0.190 0.0 1  -0.417 180.0 2   0.418 0.0 3
-torsion      46   13   55   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   45      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   55   48      0.000 0.0 1   0.000 180.0 2   0.177 0.0 3
-torsion      13   13   56   18      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   57    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   57    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-#torsion     13   13   47    0      0.000 0.0 1  -0.576 180.0 2   0.000 0.0 3
-torsion      13   13   57   62      2.756 0.0 1  -0.872 180.0 2  -3.680 0.0 3
-#torsion     13   13   47   52     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13   57   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13   57    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-#torsion     29   13   47    0      0.000 0.0 1  -1.876 180.0 2   0.000 0.0 3
-torsion      20   13   57   62     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13   57   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      13   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   59   56      0.000 0.0 1   0.500 180.0 2  -0.500 0.0 3
-torsion      46   13   59    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   62    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   64   20      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      46   13   64   52      0.000 0.0 1   0.000 180.0 2   0.250 0.0 3
-torsion      48   13   64   20      2.250 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   13   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   79   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   79    5      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   13      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   23      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      46   13   79   48      0.000 0.0 1   0.000 180.0 2   0.350 0.0 3
-torsion      13   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   80   84     -0.714 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   60      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   80   84      0.000 0.0 1   0.000 180.0 2  -0.480 0.0 3
-torsion      13   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   82    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   83    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   84    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   84   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      21   13   84    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   84    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       1   13   87    0      0.000 0.0 1   0.450 180.0 2   0.000 0.0 3
-torsion      13   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      21   13   87    0      0.000 0.0 1  -0.400 180.0 2   0.000 0.0 3
-torsion      46   13   87    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   88    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   90    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13   91   91      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   13   95   13      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13   95   46      0.000 0.0 1  -1.000 180.0 2   0.000 0.0 3
-torsion      13   13  102  103      0.000 0.0 1   0.400 180.0 2   0.000 0.0 3
-torsion      46   13  102  103      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  104   13      1.000 0.0 1  -0.500 180.0 2   0.500 0.0 3
-torsion      46   13  104   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion       0   13  105    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  105    0      1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   62     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      13   13  105   82     -1.000 0.0 1  -0.350 180.0 2   0.000 0.0 3
-torsion      20   13  105    0      1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   62      3.132 0.0 1  -1.491 180.0 2   2.744 0.0 3
-#torsion     29   13   95   52     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion      20   13  105   82     -1.500 0.0 1  -1.500 180.0 2   0.000 0.0 3
-torsion       3   13  107   13     -1.737 0.0 1   1.251 180.0 2  -3.501 0.0 3
-torsion      13   13  107    3     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      13   13  107   13      4.753 0.0 1  -0.734 180.0 2   0.000 0.0 3
-#torsion     13   13   97   13      2.859 0.0 1   2.058 180.0 2 -11.266 0.0 3
-torsion      46   13  107    3      0.000 0.0 1   0.000 180.0 2  -0.139 0.0 3
-torsion      46   13  107   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  107   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   13      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13  108   45      0.000 0.0 1   0.000 180.0 2   0.260 0.0 3
-torsion      46   13  108   13      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      46   13  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   13  108   45      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
-torsion      13   13  109  109      0.346 0.0 1   0.405 180.0 2  -0.904 0.0 3
-torsion      46   13  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13  109   46      0.000 0.0 1   0.000 180.0 2   0.318 0.0 3
-torsion      46   13  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      17   15   48    0      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-#torsion     17   15   38    0     -3.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      17   15   48   48      0.000 0.0 1   1.100 180.0 2   0.000 0.0 3
-torsion      13   16   16   13      0.000 0.0 1  -7.414 180.0 2   1.705 0.0 3
-torsion      13   16   48   48      0.000 0.0 1   0.600 180.0 2   0.000 0.0 3
-torsion      13   16   48   56      1.600 0.0 1   5.100 180.0 2   0.000 0.0 3
-torsion      13   16   59   56      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
-torsion      84   16   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   16   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   83      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   16   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   16   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   18   48   48      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      18   18   56   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   19   19    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   19   19  109      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      19   19   47   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   20   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   20   47   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   47   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   47   47     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   47   50     -3.500 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion       3   20   48   48      0.000 0.0 1   2.500 180.0 2   0.000 0.0 3
-torsion      13   20   48   48      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   48   56      0.400 0.0 1   5.500 180.0 2   0.000 0.0 3
-torsion      64   20   48   48      0.000 0.0 1   2.990 180.0 2   0.000 0.0 3
-torsion      13   20   51    5     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   13      0.650 0.0 1  -0.250 180.0 2   0.670 0.0 3
-torsion      13   20   51   20     -0.375 0.0 1  -1.358 180.0 2   0.004 0.0 3
-torsion      13   20   51   46      0.000 0.0 1   0.000 180.0 2   0.760 0.0 3
-torsion      13   20   56    3      3.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      13   20   59   56      0.000 0.0 1   5.200 180.0 2   0.000 0.0 3
-torsion       0   20   64   52      0.000 0.0 1   0.000 180.0 2   0.562 0.0 3
-torsion      13   20   64   13      3.500 0.0 1  -3.300 180.0 2   1.500 0.0 3
-torsion      13   20   64   52      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-#torsion     13   29   54   42      0.900 0.0 1  -2.930 180.0 2   2.640 0.0 3
-torsion      48   20   64    4      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      84   20   82   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   20   84   88      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      84   20   84   87      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion     108   20  108   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion     108   20  108   20      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   44   44   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      45   44   44   45      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   44   48   48     -7.582 0.0 1   3.431 180.0 2   3.198 0.0 3
-torsion      45   44   48   48      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      59   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   44   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   44   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      13   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      59   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      82   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      84   24   48   48      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   59   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      45   24   59    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   60    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   24   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   24   79   48      2.074 0.0 1  -2.966 180.0 2   2.473 0.0 3
-torsion      45   24   79   48      1.671 0.0 1  -4.901 180.0 2   0.669 0.0 3
-torsion      13   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   16      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-#torsion     34   35   72   29      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      45   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   82   61      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       0   24   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   84   84      0.000 0.0 1   3.000 180.0 2   0.000 0.0 3
-torsion      45   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      45   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   16      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion      48   24   84   20      0.000 0.0 1   2.100 180.0 2   0.000 0.0 3
-torsion       3   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   24   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      47   24   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   24   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   24   91   89     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion       3   24   91   91     -1.396 0.0 1  -0.427 180.0 2   0.000 0.0 3
-torsion      45   24   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   89      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      45   24   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   24  106    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   13      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion      47   46   47   46      0.000 0.0 1  -8.000 180.0 2   0.000 0.0 3
-torsion       0   47   47    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   24      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       3   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       5   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   19      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   20      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      19   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      20   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   21     -1.600 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      21   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   47   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   48   48      0.205 0.0 1  -0.531 180.0 2   0.000 0.0 3
-torsion      46   47   48   48      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   47   48   56      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   47   48   48      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      13   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      24   47   50    3      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46   47   50  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion       0   47   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       3   47   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   47   86   24      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   47   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   47   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      13   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   47  110   47      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   48    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       1   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   13      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      13   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      21   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      44   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      47   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   55   0.0 0. 1  1.62 180. 2  0.0 0. 3  -0.44 180. 4
-torsion      48   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   50      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   60      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   65      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   66      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   48  109      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   48   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      48   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      56   48   50   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      56   48   50   47      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion      48   48   53   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   53   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion      48   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      55   48   55   13      0.000 0.0 1   7.936 180.0 2   0.000 0.0 3
-torsion      55   48   55   45      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion      60   48   55   45      0.000 0.0 1   2.030 180.0 2   0.000 0.0 3
-torsion       0   48   56    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   48   60    0      0.000 0.0 1   7.000 180.0 2   0.000 0.0 3
-torsion       0   48   79   23      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      48   48   79   13      0.000 0.0 1  -0.900 180.0 2   0.000 0.0 3
-torsion      48   48   79   24      1.656 0.0 1  -0.768 180.0 2  -0.117 0.0 3
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-torsion      48   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   56      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   86   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   48   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      56   48  101   13      0.000 0.0 1   3.651 180.0 2   0.000 0.0 3
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-torsion      48   48  109  109      1.241 0.0 1   3.353 180.0 2  -0.286 0.0 3
-torsion       0   50   50   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       3   50   50    3      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      13   50   50   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-#torsion     13   40   40   37      0.900 0.0 1   0.230 180.0 2  -0.505 0.0 3
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-torsion      46   50   50   47      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50   50   47      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-torsion      13   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      13   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      46   50  109   13      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50  109   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   50  109  109      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109   13      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109   46      0.000 0.0 1   0.000 180.0 2  -0.372 0.0 3
-torsion      47   50  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
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-torsion      48   56   56   48      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion       0   56   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      48   56   86   86      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      45   57   82    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
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-torsion      84   57   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
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-torsion      60   60   87   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion       0   61   82    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
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-torsion      83   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      88   61   82   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   83    0      0.000 0.0 1   4.800 180.0 2   0.000 0.0 3
-torsion      82   61   83   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   61   83   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   61   84    0      0.000 0.0 1  10.000 180.0 2   0.000 0.0 3
-torsion       0   61   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      82   61   88   84      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   80   84    0      0.000 0.0 1  13.050 180.0 2   0.000 0.0 3
-torsion       0   82   84    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      16   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      20   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   82   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   82   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-#torsion      0   72   77    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84   16      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   83   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      61   83   84   16      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   20      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      61   83   84   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      61   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      84   83   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   84    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      49   84   84   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion       0   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      16   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      20   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      57   84   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   84   87    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   84   88   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      16   84   88   49      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-torsion      16   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      20   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      49   84   88   61      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion      48   86   86   48      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   86   56      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   87    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      48   86   88   61      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      56   86   88    0      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   20      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   57      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion       0   87   87   87      0.000 0.0 1   2.170 180.0 2   0.000 0.0 3
-torsion      49   87   87   49      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       4   89   90   13      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion       4   89   90   48      0.000 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       4   89   90   91      0.000 0.0 1  20.000 180.0 2   0.000 0.0 3
-torsion      91   89   90   13      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   45      0.000 0.0 1   4.900 180.0 2   0.000 0.0 3
-torsion      91   89   90   48      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion      91   89   90   91      2.300 0.0 1   6.089 180.0 2   0.000 0.0 3
-torsion       0   89   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       4   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      90   89   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   90   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0   91   91   24      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   13      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   46      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      46   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      91   91   91   91      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       0  109  109    0      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   13      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      13  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   46      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      46  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   48      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      48  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109   50      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion      50  109  109  109      0.000 0.0 1  14.000 180.0 2   0.000 0.0 3
-torsion     109  109  109  109      1.423 0.0 1   4.055 180.0 2   0.858 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the set needed for proteins; the values were  ##
-    ##  obtained by analogy from the closest OPLS-AA torsions;    ##
-    ##  most of the added values are for HIP or N-terminal AAs;   ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      24    3   13   53      1.816 0.0 1   1.222 180.0 2   1.581 0.0 3
-torsion      52    3   13   24      0.000 0.0 1   0.820 180.0 2   0.000 0.0 3
-torsion       3   13   13   53      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   13   83     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   84     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       3   13   13   85     -1.697 0.0 1  -0.456 180.0 2   0.585 0.0 3
-torsion       5   13   13   53      6.280 0.0 1  -1.467 180.0 2   2.030 0.0 3
-torsion      15   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      16   13   13   53      1.428 0.0 1   0.086 180.0 2   0.029 0.0 3
-torsion      13   13   13   55      2.732 0.0 1  -0.229 180.0 2   0.485 0.0 3
-torsion      24   13   13   83      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   83      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   84      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      53   13   13   84      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      24   13   13   85      0.845 0.0 1  -0.962 180.0 2   0.713 0.0 3
-torsion      46   13   13   85      0.000 0.0 1   0.000 180.0 2   0.462 0.0 3
-torsion      53   13   13   85      1.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion       3   13   53   13      1.438 0.0 1  -0.124 180.0 2   0.264 0.0 3
-torsion       3   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      13   13   53   54      0.000 0.0 1   0.000 180.0 2   0.347 0.0 3
-torsion      46   13   55   54      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   85   57      1.700 0.0 1  -0.600 180.0 2   0.000 0.0 3
-torsion      46   13   85    0      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      55   48   55   54      0.000 0.0 1   3.900 180.0 2   0.000 0.0 3
-torsion       0   48   81    0      0.000 0.0 1   7.250 180.0 2   0.000 0.0 3
-torsion       0   57   85    0      0.000 0.0 1   5.000 180.0 2   0.000 0.0 3
-torsion       0   85   85    0      0.000 0.0 1  10.750 180.0 2   0.000 0.0 3
-
-
-    ################################################################
-    ##                                                            ##
-    ##  Additional Torsional Parameter Values Used with OPLS-AA   ##
-    ##                                                            ##
-    ##  The torsions listed below were added to official OPLS-AA  ##
-    ##  to complete the values needed for selected organics       ##
-    ##                                                            ##
-    ################################################################
-
-
-torsion      13   13   13   20      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-torsion      13   13   13   47      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge        1              -0.2200
-charge        2               0.2200
-charge        3               0.5500
-charge        4              -0.5000
-charge        5              -0.5800
-charge        6               0.0800
-charge        7               0.4500
-charge        8               0.0000
-charge        9               0.0000
-charge       10               0.0000
-charge       11               0.0000
-charge       12               0.0000
-charge       13               0.0000
-charge       14               0.0000
-charge       15               0.0000
-charge       16               0.0000
-charge       17               0.0000
-charge       18               0.0000
-charge       19               0.0000
-charge       20              -0.7000
-charge       21               0.4350
-charge       22               0.2650
-charge       23               0.2650
-charge       24              -0.4700
-charge       25              -0.4500
-charge       26              -0.4700
-charge       27              -0.3000
-charge       28               0.2350
-charge       29               0.2700
-charge       30               0.1800
-charge       31               0.1800
-charge       32               0.2350
-charge       33               0.2350
-charge       34               0.3000
-charge       35               0.3000
-charge       36              -0.4300
-charge       37               0.2800
-charge       38               0.1500
-charge       39               0.2650
-charge       40               0.2650
-charge       41              -0.5000
-charge       42               0.2500
-charge       43               0.2500
-charge       44               0.5000
-charge       45              -0.2500
-charge       46               0.4200
-charge       47              -0.1400
-charge       48               0.2480
-charge       49              -0.0620
-charge       50               0.1390
-charge       51              -0.4590
-charge       52               0.1600
-charge       53              -0.5000
-charge       54              -0.5700
-charge       55               0.5000
-charge       56               0.2850
-charge       57               0.0000
-charge       58               0.0000
-charge       59               0.0000
-charge       60               0.0000
-charge       61               0.0000
-charge       62               0.0000
-charge       63              -0.8340
-charge       64               0.4170
-charge       65               0.0000
-charge       66               0.5200
-charge       67              -1.0400
-charge       68              -0.8220
-charge       69               0.4110
-charge       70               0.0000
-charge       71               0.5110
-charge       72              -1.0220
-charge       73               0.0000
-charge       74               0.2410
-charge       75              -0.2410
-charge       76              -0.8200
-charge       77               0.4100
-charge       78              -1.0200
-charge       79               0.3400
-charge       80              -0.1800
-charge       81              -0.1200
-charge       82              -0.0600
-charge       83              -0.2400
-charge       84               0.0000
-charge       85               0.0600
-charge       86               0.0000
-charge       87              -0.1150
-charge       88              -0.2300
-charge       89               0.1150
-charge       90              -0.1150
-charge       91               0.1150
-charge       92               0.0000
-charge       93              -0.0650
-charge       94              -0.0050
-charge       95              -0.1150
-charge       96              -0.6830
-charge       97               0.4180
-charge       98               0.0400
-charge       99               0.1450
-charge      100               0.2050
-charge      101               0.2650
-charge      102               0.1263
-charge      103               0.5323
-charge      104              -0.6351
-charge      105               0.4286
-charge      106              -0.2057
-charge      107               0.0825
-charge      108               0.1500
-charge      109              -0.5850
-charge      110               0.4350
-charge      111              -0.7000
-charge      112               0.4350
-charge      113              -0.7300
-charge      114               0.4650
-charge      115               0.1450
-charge      116               0.2050
-charge      117               0.2650
-charge      118               0.0600
-charge      119              -0.1700
-charge      120               0.0000
-charge      121              -0.2850
-charge      122              -0.4000
-charge      123               0.1100
-charge      124               0.1400
-charge      125               0.1700
-charge      126               0.2000
-charge      127               0.0300
-charge      128              -0.4000
-charge      129              -0.7000
-charge      130               0.4350
-charge      131               0.2000
-charge      132               0.1000
-charge      133               0.2650
-charge      134               0.1000
-charge      135               0.3000
-charge      136               0.1000
-charge      137               0.3650
-charge      138               0.1000
-charge      139               0.4000
-charge      140               0.4650
-charge      141               0.0850
-charge      142              -0.3350
-charge      143              -0.4700
-charge      144              -0.4350
-charge      145              -0.2175
-charge      146               0.1550
-charge      147               0.2350
-charge      148               0.0600
-charge      149               0.1200
-charge      150               0.1800
-charge      151               0.0375
-charge      152               0.0975
-charge      153               0.1575
-charge      154               0.2175
-charge      155               0.0375
-charge      156               0.0975
-charge      157               0.1575
-charge      158               0.2175
-charge      159               0.0000
-charge      160               0.2000
-charge      161               0.2600
-charge      162               0.3200
-charge      163              -0.0550
-charge      164              -0.3200
-charge      165               0.0800
-charge      166               0.1400
-charge      167               0.2000
-charge      168              -0.1200
-charge      169               0.0050
-charge      170               0.1025
-charge      171               0.1400
-charge      172               0.2000
-charge      173               0.7000
-charge      174               0.5650
-charge      175               0.5850
-charge      176               0.6150
-charge      177               0.5000
-charge      178              -0.5000
-charge      179              -0.7600
-charge      180              -0.5000
-charge      181              -0.1400
-charge      182               0.3800
-charge      183               0.3000
-charge      184               0.0200
-charge      185              -0.1100
-charge      186               0.0800
-charge      187              -0.0500
-charge      188               0.0100
-charge      189               0.1420
-charge      190              -0.3900
-charge      191              -0.5420
-charge      192               0.3330
-charge      193              -0.4900
-charge      194               0.4200
-charge      195              -0.4200
-charge      196               0.3700
-charge      197               0.0600
-charge      198              -0.1200
-charge      199              -0.0600
-charge      200               0.0000
-charge      201               0.0600
-charge      202               0.0350
-charge      203               0.3950
-charge      204              -0.4300
-charge      205               0.1800
-charge      206              -0.1800
-charge      207              -0.3850
-charge      208               0.0850
-charge      209               0.5200
-charge      210              -0.4400
-charge      211              -0.5300
-charge      212               0.4500
-charge      213               0.7000
-charge      214              -0.8000
-charge      215              -0.2800
-charge      216              -0.2200
-charge      217              -0.1600
-charge      218              -0.1000
-charge      219               0.4500
-charge      220              -0.4500
-charge      221               0.0000
-charge      222               0.4700
-charge      223              -0.4700
-charge      224               0.0600
-charge      225               0.0400
-charge      226              -0.0200
-charge      227               0.1000
-charge      228              -0.0900
-charge      229              -0.4000
-charge      230              -0.3000
-charge      231               0.0000
-charge      232               0.3500
-charge      233               0.3300
-charge      234               0.1300
-charge      235               0.1900
-charge      236               0.2500
-charge      237               0.3100
-charge      238               0.2300
-charge      239               0.1700
-charge      240               0.1100
-charge      241               0.0900
-charge      242               0.1500
-charge      243              -0.8000
-charge      244               0.4600
-charge      245               0.6400
-charge      246              -0.7000
-charge      247               0.4400
-charge      248               0.2000
-charge      249              -0.1100
-charge      250               0.1900
-charge      251              -0.0500
-charge      252              -0.2000
-charge      253               0.3100
-charge      254              -0.4600
-charge      255               0.3600
-charge      256              -0.8500
-charge      257               0.3700
-charge      258              -0.1500
-charge      259               0.1000
-charge      260              -0.0400
-charge      261               0.1000
-charge      262              -0.6000
-charge      263               0.5000
-charge      264              -0.5100
-charge      265               0.4500
-charge      266              -0.0700
-charge      267               0.0800
-charge      268               0.4100
-charge      269              -0.4000
-charge      270               0.3600
-charge      271              -0.4200
-charge      272               0.1000
-charge      273               0.1000
-charge      274              -0.1400
-charge      275               0.0800
-charge      276              -0.5600
-charge      277               0.5500
-charge      278              -0.5400
-charge      279               0.4600
-charge      280              -0.0600
-charge      281               0.1000
-charge      282               0.3800
-charge      283              -0.4800
-charge      284              -0.7900
-charge      285               0.3850
-charge      286               0.3550
-charge      287               0.1000
-charge      288               0.1000
-charge      289              -0.5300
-charge      290               0.2200
-charge      291              -0.5500
-charge      292               0.3800
-charge      293               0.1500
-charge      294               0.4400
-charge      295              -0.4900
-charge      296               0.2000
-charge      297              -0.5000
-charge      298               0.2000
-charge      299              -0.8100
-charge      300               0.3850
-charge      301               0.3550
-charge      302               0.2000
-charge      303               0.3500
-charge      304              -0.5600
-charge      305               0.4600
-charge      306              -0.5100
-charge      307               0.3400
-charge      308               0.1200
-charge      309               0.5200
-charge      310               0.3800
-charge      311              -0.8000
-charge      312               0.4000
-charge      313              -0.5100
-charge      314              -0.0100
-charge      315               0.1200
-charge      316              -0.0100
-charge      317               0.1400
-charge      318              -0.0100
-charge      319               0.1300
-charge      320              -0.6400
-charge      321               0.6500
-charge      322              -0.7400
-charge      323               0.6600
-charge      324              -0.0600
-charge      325               0.1000
-charge      326               0.4900
-charge      327              -0.3000
-charge      328               0.4800
-charge      329              -0.8100
-charge      330               0.4600
-charge      331               0.4300
-charge      332               0.1400
-charge      333               0.1400
-charge      334               0.0100
-charge      335               0.1600
-charge      336               0.7800
-charge      337              -0.6600
-charge      338              -0.4300
-charge      339               0.2000
-charge      340               0.1800
-charge      341              -0.0600
-charge      342               0.1200
-charge      343              -1.0000
-charge      344              -1.0000
-charge      345              -1.0000
-charge      346              -1.0000
-charge      347               1.0000
-charge      348               1.0000
-charge      349               1.0000
-charge      350               1.0000
-charge      351               1.0000
-charge      352               1.0000
-charge      353               2.0000
-charge      354               2.0000
-charge      355               2.0000
-charge      356               2.0000
-charge      357              -0.4000
-charge      358               0.1000
-charge      359              -0.9000
-charge      360              -0.2000
-charge      361               0.0600
-charge      362              -0.9800
-charge      363              -1.0700
-charge      364               0.1900
-charge      365               0.5100
-charge      366              -0.8200
-charge      367              -0.3000
-charge      368               0.0700
-charge      369              -1.3100
-charge      370               0.4000
-charge      371              -0.4000
-charge      372               0.0800
-charge      373               0.0000
-charge      374               0.0700
-charge      375              -0.9800
-charge      376              -1.3000
-charge      377               0.3000
-charge      378               2.5000
-charge      379              -0.2500
-charge      380              -0.8650
-charge      381               1.6200
-charge      382              -0.9200
-charge      383              -0.6000
-charge      384               0.3000
-charge      385              -0.0300
-charge      386               1.9200
-charge      387              -1.1200
-charge      388              -0.7000
-charge      389               0.4400
-charge      390              -0.1000
-charge      391               1.6200
-charge      392              -0.9700
-charge      393              -0.6300
-charge      394               0.2800
-charge      395              -0.0200
-charge      396              -0.5100
-charge      397               0.0800
-charge      398              -0.1400
-charge      399               0.3200
-charge      400               0.0200
-charge      401              -0.0400
-charge      402              -0.4700
-charge      403               0.1200
-charge      404               0.1400
-charge      405               0.2400
-charge      406               0.5100
-charge      407              -0.4300
-charge      408              -0.3300
-charge      409               0.1600
-charge      410               0.0300
-charge      411               0.6350
-charge      412               0.6250
-charge      413               0.1350
-charge      414              -0.2150
-charge      415               1.4800
-charge      416              -0.6800
-charge      417              -0.5400
-charge      418               0.1800
-charge      419              -1.0000
-charge      420               0.4400
-charge      421              -0.8000
-charge      422               0.4100
-charge      423               0.1800
-charge      424               0.0300
-charge      425               0.3900
-charge      426              -0.0600
-charge      427              -0.1800
-charge      428               0.0600
-charge      429               0.0000
-charge      430               0.0300
-charge      431               0.1900
-charge      432               0.2200
-charge      433               0.2500
-charge      434               1.3740
-charge      435              -0.6870
-charge      436               0.2450
-charge      437               0.1300
-charge      438              -0.4200
-charge      439              -0.0350
-charge      440               0.0250
-charge      441               0.0750
-charge      442              -0.0550
-charge      443               0.1300
-charge      444              -0.5700
-charge      445               0.4200
-charge      446              -0.0050
-charge      447               0.2950
-charge      448              -0.0150
-charge      449               0.0150
-charge      450               0.3850
-charge      451               0.2150
-charge      452              -0.4900
-charge      453              -0.5400
-charge      454               0.4600
-charge      455              -0.1150
-charge      456               0.0550
-charge      457               0.1150
-charge      458              -0.0300
-charge      459               0.0850
-charge      460               0.0000
-charge      461              -0.6780
-charge      462               0.4730
-charge      463              -0.4470
-charge      464               0.2270
-charge      465               0.0120
-charge      466               0.1550
-charge      467               0.0650
-charge      468              -0.4680
-charge      469               0.1920
-charge      470               0.0420
-charge      471              -0.8390
-charge      472               0.8740
-charge      473               0.6530
-charge      474              -0.6890
-charge      475              -0.0320
-charge      476               0.0110
-charge      477               0.1970
-charge      478              -0.3310
-charge      479               0.3780
-charge      480              -0.1600
-charge      481              -0.0090
-charge      482               0.1220
-charge      483              -0.2390
-charge      484              -0.1630
-charge      485              -0.1490
-charge      486               0.3170
-charge      487               0.1550
-charge      488               0.1180
-charge      489              -0.0590
-charge      490              -0.4910
-charge      491               0.2460
-charge      492              -0.3200
-charge      493              -0.0340
-charge      494               0.3010
-charge      495               0.0720
-charge      496               0.1500
-charge      497               0.1350
-charge      498              -0.2570
-charge      499               0.2750
-charge      500              -0.5630
-charge      501               0.1850
-charge      502              -0.2860
-charge      503               0.3060
-charge      504               0.0780
-charge      505               0.0750
-charge      506               0.1870
-charge      507              -0.1900
-charge      508              -0.0190
-charge      509              -0.1540
-charge      510               0.1420
-charge      511               0.1260
-charge      512              -0.2570
-charge      513               0.5110
-charge      514              -0.5900
-charge      515               0.1690
-charge      516              -0.1480
-charge      517               0.0430
-charge      518               0.0910
-charge      519               0.1810
-charge      520              -0.1220
-charge      521              -0.4130
-charge      522               0.4050
-charge      523              -0.4550
-charge      524               0.2500
-charge      525               0.0530
-charge      526               0.1840
-charge      527               0.0980
-charge      528              -0.5000
-charge      529               0.0010
-charge      530              -0.3900
-charge      531              -0.2700
-charge      532              -0.1270
-charge      533              -0.1080
-charge      534              -0.2580
-charge      535               0.2200
-charge      536               0.2250
-charge      537               0.3760
-charge      538               0.1470
-charge      539               0.1720
-charge      540               0.1550
-charge      541               0.1070
-charge      542               0.1100
-charge      543               0.1400
-charge      544              -0.6940
-charge      545               0.4250
-charge      546              -0.3590
-charge      547              -0.0080
-charge      548              -0.1970
-charge      549              -0.1120
-charge      550              -0.0700
-charge      551              -0.3070
-charge      552               0.5630
-charge      553              -0.0510
-charge      554               0.0280
-charge      555               0.1460
-charge      556               0.1190
-charge      557               0.1330
-charge      558               0.1130
-charge      559               0.1140
-charge      560               0.1570
-charge      561              -0.7600
-charge      562               0.6790
-charge      563              -0.7880
-charge      564               0.7360
-charge      565               0.0380
-charge      566               0.3430
-charge      567              -0.6420
-charge      568               0.4520
-charge      569              -0.6820
-charge      570               0.0240
-charge      571               0.1010
-charge      572               0.0860
-charge      573               0.4130
-charge      574              -0.0300
-charge      575               0.2420
-charge      576              -0.5150
-charge      577               0.2280
-charge      578              -0.2990
-charge      579               0.1010
-charge      580               0.0680
-charge      581               0.2050
-charge      582              -0.9510
-charge      583               0.9650
-charge      584              -0.0140
-charge      585               0.1300
-charge      586               0.0520
-charge      587              -0.5990
-charge      588               0.3920
-charge      589              -0.3480
-charge      590               0.0200
-charge      591              -0.0420
-charge      592               0.3470
-charge      593              -0.1960
-charge      594               0.0320
-charge      595               0.1460
-charge      596               0.1080
-charge      597               0.1400
-charge      598               0.1220
-charge      599               0.1660
-charge      600              -0.5800
-charge      601               0.1730
-charge      602              -0.3950
-charge      603              -0.1990
-charge      604               0.1180
-charge      605               0.0930
-charge      606               0.2080
-charge      607               0.0980
-charge      608              -0.1390
-charge      609              -0.0790
-charge      610               0.0990
-charge      611              -0.1680
-charge      612              -0.1080
-charge      613              -0.1890
-charge      614              -0.1290
-charge      615              -0.1690
-charge      616              -0.1090
-charge      617              -0.1380
-charge      618              -0.0780
-charge      619              -0.0250
-charge      620               0.0350
-charge      621              -0.0380
-charge      622               0.0220
-charge      623              -0.3340
-charge      624               0.2550
-charge      625               0.5230
-charge      626               0.5000
-charge      627              -0.1400
-charge      628               0.2275
-charge      629               0.1400
-charge      630              -0.0080
-charge      631               0.5880
-charge      632              -0.1030
-charge      633              -0.3320
-charge      634               0.0400
-charge      635               0.3420
-charge      636              -0.0500
-charge      637              -0.2050
-charge      638               3.0000
-charge      639               4.0000
-charge      640               3.0000
-charge      641               0.6190
-charge      642              -0.3950
-charge      643               0.1740
-charge      644               3.0000
-charge      645               3.0000
-charge      646               3.0000
-charge      647               3.0000
-charge      648               3.0000
-charge      649              -0.3440
-charge      650              -0.6280
-charge      651               0.2000
-charge      652              -0.1200
-charge      653              -0.0600
-charge      654               0.0000
-charge      655              -0.2300
-charge      656               0.0300
-charge      657              -0.0990
-charge      658               0.0990
-charge      659               0.2200
-charge      660              -0.2200
-charge      661               0.1300
-charge      662              -0.1300
-charge      663              -0.2200
-charge      664               0.2200
-charge      665               0.1500
-charge      666               0.4500
-charge      667              -0.2000
-charge      668               0.2000
-charge      669              -0.2000
-charge      670               0.2000
-charge      671              -0.2000
-charge      672               0.1000
-charge      673              -0.1000
-charge      674               0.0550
-charge      675              -0.2200
-charge      676               0.0650
-charge      677               0.0130
-charge      678              -0.1060
-charge      679              -0.0900
-charge      680              -0.1190
-charge      681               0.1410
-charge      682               0.1290
-charge      683               0.8270
-charge      684              -0.8850
-charge      685               0.4260
-charge      686               0.4650
-charge      687               0.1190
-charge      688              -0.0200
-charge      689               0.0400
-charge      690              -0.6200
-charge      691              -0.7850
-charge      692              -0.7850
-charge      693               0.5500
-charge      694              -0.5600
-charge      695               0.4600
-charge      696              -0.0800
-charge      697              -0.0200
-charge      698               0.0400
-charge      699               0.1000
-charge      700               0.0600
-charge      701               0.5400
-charge      702              -0.3700
-charge      703               0.0200
-charge      704               0.0600
-charge      705               0.0800
-charge      706               0.1400
-charge      707               0.2000
-charge      708               0.6500
-charge      709               0.0900
-charge      710               0.0350
-charge      711              -0.9000
-charge      712              -0.5000
-charge      713               0.8600
-charge      714              -0.4500
-charge      715               0.2100
-charge      716               0.1600
-charge      717              -0.1000
-charge      718               0.0300
-charge      719               0.0300
-charge      720               0.0600
-charge      721              -0.7800
-charge      722               0.9684
-charge      723              -0.5081
-charge      724              -0.0080
-charge      725               0.1720
-charge      726               1.3400
-charge      727              -0.3900
-charge      728               0.7940
-charge      729              -0.5980
-charge      730              -0.9000
-charge      731              -0.7800
-charge      732              -0.6300
-charge      733               0.0000
-charge      734               0.0200
-charge      735               0.0300
-charge      736               0.0600
-charge      737               0.0800
-charge      738               0.0900
-charge      739               0.3600
-charge      740               0.3800
-charge      741               0.0600
-charge      742               0.1200
-charge      743               0.1800
-charge      744               0.1400
-charge      745               0.1500
-charge      746               0.1800
-charge      747               0.2000
-charge      748               0.2100
-charge      749               0.1150
-charge      750               0.1750
-charge      751               0.2350
-charge      752               0.1950
-charge      753               0.1525
-charge      754               0.1350
-charge      755              -0.2100
-charge      756               0.2000
-charge      757               0.0100
-charge      758               0.0100
-charge      759               0.0100
-charge      760               0.0600
-charge      761               0.4500
-charge      762               0.4800
-charge      763               0.5100
-charge      764              -0.6550
-charge      765               0.3900
-charge      766              -0.5000
-charge      767              -0.5600
-charge      768              -0.6000
-charge      769               0.0000
-charge      770              -0.1000
-charge      771               0.2900
-charge      772               0.0900
-charge      773               0.1500
-charge      774               0.2100
-charge      775               0.2700
-charge      776               0.0960
-charge      777              -0.0390
-charge      778               0.0270
-charge      779               0.0110
-charge      780               0.0740
-charge      781              -0.0290
-charge      782               0.7000
-charge      783              -0.3520
-charge      784              -0.7090
-charge      785               0.3170
-charge      786              -0.2200
-charge      787               0.0200
-charge      788               0.1000
-charge      789               0.1200
-charge      790               0.2200
-charge      791               0.3600
-charge      792               0.2400
-charge      793               0.1200
-charge      794               0.4800
-charge      795              -0.1200
-charge      796               0.2500
-charge      797               0.1500
-charge      798              -0.0800
-charge      799              -0.1060
-charge      800              -0.2000
-charge      801              -0.0060
-charge      802               0.1030
-charge      803               0.0970
-charge      804               0.2000
-charge      805              -0.2000
-charge      806              -0.0060
-charge      807               0.1030
-charge      808               0.0970
-charge      809               0.2000
-charge      810              -0.0800
-charge      811              -0.0800
-charge      812              -0.0800
-charge      813               0.1000
-charge      814              -0.2500
-charge      815               0.6000
-charge      816              -0.1500
-charge      817              -0.0250
-charge      818              -0.0450
-charge      819               0.1450
-charge      820               0.8880
-charge      821               1.0030
-charge      822              -0.6580
-charge      823              -0.6340
-charge      824               0.4110
-charge      825              -0.4420
-charge      826               0.4350
-charge      827               0.2250
-charge      828               0.2550
-charge      829              -0.0340
-charge      830               0.0030
-charge      831               0.3000
-charge      832              -0.0400
-charge      833              -0.0575
-charge      834               2.0000
-charge      835              -0.0700
-charge      836               0.0300
-charge      837               0.1300
-charge      838              -0.1300
-charge      839               0.1000
-charge      840              -0.6850
-charge      841               0.1550
-charge      842              -0.1000
-charge      843              -0.4270
-charge      844               0.2180
-charge      845               0.6000
-charge      846              -0.6000
-charge      847              -0.3600
-charge      848               0.0000
-charge      849               0.0600
-charge      850               0.1200
-charge      851               0.1800
-charge      852               0.0600
-charge      853               0.5700
-charge      854              -0.5700
-charge      855               0.0000
-charge      856               0.0200
-charge      857              -0.0400
-charge      858               0.0000
-charge      859               0.0600
-charge      860              -0.0700
-charge      861              -0.1400
-charge      862               0.1700
-charge      863               0.1100
-charge      864               0.1500
-charge      865               0.1700
-charge      866               1.0000
-charge      867               0.8500
-charge      868               0.7000
-charge      869               0.5500
-charge      870              -0.1000
-charge      871              -0.4300
-charge      872              -0.3700
-charge      873              -0.3100
-charge      874              -0.2500
-charge      875              -1.0000
-charge      876              -1.0000
-charge      877              -1.0000
-charge      878              -1.0000
-charge      879               1.0000
-charge      880               1.0000
-charge      881               1.0000
-charge      882               1.0000
-charge      883               1.0000
-charge      884               2.0000
-charge      885               2.0000
-charge      886               2.0000
-charge      887               2.0000
-charge      888              -0.0500
-charge      889               0.0500
-charge      890               0.1500
-charge      891               0.2500
-charge      892               0.1000
-charge      893               0.1150
-charge      894               0.1350
-charge      895               0.0150
-charge      896               0.1550
-charge      897               0.0000
-charge      898              -0.1150
-charge      899               0.1500
-charge      900              -0.2500
-charge      901              -0.1000
-charge      902               0.0500
-charge      903              -0.1000
-charge      904               0.2000
-charge      905              -0.2500
-charge      906               0.0880
-
-
-      ########################################
-      ##                                    ##
-      ##  Biopolymer Atom Type Conversions  ##
-      ##                                    ##
-      ########################################
-
-
-biotype       1    N       "Glycine"                         180
-biotype       2    CA      "Glycine"                         165
-biotype       3    C       "Glycine"                         177
-biotype       4    HN      "Glycine"                         183
-biotype       5    O       "Glycine"                         178
-biotype       6    HA      "Glycine"                          85
-biotype       7    N       "Alanine"                         180
-biotype       8    CA      "Alanine"                         166
-biotype       9    C       "Alanine"                         177
-biotype      10    HN      "Alanine"                         183
-biotype      11    O       "Alanine"                         178
-biotype      12    HA      "Alanine"                          85
-biotype      13    CB      "Alanine"                          80
-biotype      14    HB      "Alanine"                          85
-biotype      15    N       "Valine"                          180
-biotype      16    CA      "Valine"                          166
-biotype      17    C       "Valine"                          177
-biotype      18    HN      "Valine"                          183
-biotype      19    O       "Valine"                          178
-biotype      20    HA      "Valine"                           85
-biotype      21    CB      "Valine"                           82
-biotype      22    HB      "Valine"                           85
-biotype      23    CG1     "Valine"                           80
-biotype      24    HG1     "Valine"                           85
-biotype      25    CG2     "Valine"                           80
-biotype      26    HG2     "Valine"                           85
-biotype      27    N       "Leucine"                         180
-biotype      28    CA      "Leucine"                         166
-biotype      29    C       "Leucine"                         177
-biotype      30    HN      "Leucine"                         183
-biotype      31    O       "Leucine"                         178
-biotype      32    HA      "Leucine"                          85
-biotype      33    CB      "Leucine"                          81
-biotype      34    HB      "Leucine"                          85
-biotype      35    CG      "Leucine"                          82
-biotype      36    HG      "Leucine"                          85
-biotype      37    CD1     "Leucine"                          80
-biotype      38    HD1     "Leucine"                          85
-biotype      39    CD2     "Leucine"                          80
-biotype      40    HD2     "Leucine"                          85
-biotype      41    N       "Isoleucine"                      180
-biotype      42    CA      "Isoleucine"                      166
-biotype      43    C       "Isoleucine"                      177
-biotype      44    HN      "Isoleucine"                      183
-biotype      45    O       "Isoleucine"                      178
-biotype      46    HA      "Isoleucine"                       85
-biotype      47    CB      "Isoleucine"                       82
-biotype      48    HB      "Isoleucine"                       85
-biotype      49    CG1     "Isoleucine"                       80
-biotype      50    HG1     "Isoleucine"                       85
-biotype      51    CG2     "Isoleucine"                       81
-biotype      52    HG2     "Isoleucine"                       85
-biotype      53    CD      "Isoleucine"                       80
-biotype      54    HD      "Isoleucine"                       85
-biotype      55    N       "Serine"                          180
-biotype      56    CA      "Serine"                          166
-biotype      57    C       "Serine"                          177
-biotype      58    HN      "Serine"                          183
-biotype      59    O       "Serine"                          178
-biotype      60    HA      "Serine"                           85
-biotype      61    CB      "Serine"                           99
-biotype      62    HB      "Serine"                           85
-biotype      63    OG      "Serine"                           96
-biotype      64    HG      "Serine"                           97
-biotype      65    N       "Threonine"                       180
-biotype      66    CA      "Threonine"                       166
-biotype      67    C       "Threonine"                       177
-biotype      68    HN      "Threonine"                       183
-biotype      69    O       "Threonine"                       178
-biotype      70    HA      "Threonine"                        85
-biotype      71    CB      "Threonine"                       100
-biotype      72    HB      "Threonine"                        85
-biotype      73    OG1     "Threonine"                        96
-biotype      74    HG1     "Threonine"                        97
-biotype      75    CG2     "Threonine"                        80
-biotype      76    HG2     "Threonine"                        85
-biotype      77    N       "Cysteine (SH)"                   180
-biotype      78    CA      "Cysteine (SH)"                   166
-biotype      79    C       "Cysteine (SH)"                   177
-biotype      80    HN      "Cysteine (SH)"                   183
-biotype      81    O       "Cysteine (SH)"                   178
-biotype      82    HA      "Cysteine (SH)"                    85
-biotype      83    CB      "Cysteine (SH)"                   148
-biotype      84    HB      "Cysteine (SH)"                    85
-biotype      85    SG      "Cysteine (SH)"                   142
-biotype      86    HG      "Cysteine (SH)"                   146
-biotype      87    N       "Cystine (SS)"                    180
-biotype      88    CA      "Cystine (SS)"                    166
-biotype      89    C       "Cystine (SS)"                    177
-biotype      90    HN      "Cystine (SS)"                    183
-biotype      91    O       "Cystine (SS)"                    178
-biotype      92    HA      "Cystine (SS)"                     85
-biotype      93    CB      "Cystine (SS)"                    156
-biotype      94    HB      "Cystine (SS)"                     85
-biotype      95    SG      "Cystine (SS)"                    145
-biotype      96    N       "Cysteine (S-)"                    -1
-biotype      97    CA      "Cysteine (S-)"                    -1
-biotype      98    C       "Cysteine (S-)"                    -1
-biotype      99    HN      "Cysteine (S-)"                    -1
-biotype     100    O       "Cysteine (S-)"                    -1
-biotype     101    HA      "Cysteine (S-)"                    -1
-biotype     102    CB      "Cysteine (S-)"                    -1
-biotype     103    HB      "Cysteine (S-)"                    -1
-biotype     104    SG      "Cysteine (S-)"                    -1
-biotype     105    N       "Proline"                         181
-biotype     106    CA      "Proline"                         188
-biotype     107    C       "Proline"                         177
-biotype     108    O       "Proline"                         178
-biotype     109    HA      "Proline"                          85
-biotype     110    CB      "Proline"                          81
-biotype     111    HB      "Proline"                          85
-biotype     112    CG      "Proline"                          81
-biotype     113    HG      "Proline"                          85
-biotype     114    CD      "Proline"                         187
-biotype     115    HD      "Proline"                          85
-biotype     116    N       "Phenylalanine"                   180
-biotype     117    CA      "Phenylalanine"                   166
-biotype     118    C       "Phenylalanine"                   177
-biotype     119    HN      "Phenylalanine"                   183
-biotype     120    O       "Phenylalanine"                   178
-biotype     121    HA      "Phenylalanine"                    85
-biotype     122    CB      "Phenylalanine"                    94
-biotype     123    HB      "Phenylalanine"                    85
-biotype     124    CG      "Phenylalanine"                    90
-biotype     125    CD      "Phenylalanine"                    90
-biotype     126    HD      "Phenylalanine"                    91
-biotype     127    CE      "Phenylalanine"                    90
-biotype     128    HE      "Phenylalanine"                    91
-biotype     129    CZ      "Phenylalanine"                    90
-biotype     130    HZ      "Phenylalanine"                    91
-biotype     131    N       "Tyrosine"                        180
-biotype     132    CA      "Tyrosine"                        166
-biotype     133    C       "Tyrosine"                        177
-biotype     134    HN      "Tyrosine"                        183
-biotype     135    O       "Tyrosine"                        178
-biotype     136    HA      "Tyrosine"                         85
-biotype     137    CB      "Tyrosine"                         94
-biotype     138    HB      "Tyrosine"                         85
-biotype     139    CG      "Tyrosine"                         90
-biotype     140    CD      "Tyrosine"                         90
-biotype     141    HD      "Tyrosine"                         91
-biotype     142    CE      "Tyrosine"                         90
-biotype     143    HE      "Tyrosine"                         91
-biotype     144    CZ      "Tyrosine"                        108
-biotype     145    OH      "Tyrosine"                        109
-biotype     146    HH      "Tyrosine"                        110
-biotype     147    N       "Tyrosine (O-)"                    -1
-biotype     148    CA      "Tyrosine (O-)"                    -1
-biotype     149    C       "Tyrosine (O-)"                    -1
-biotype     150    HN      "Tyrosine (O-)"                    -1
-biotype     151    O       "Tyrosine (O-)"                    -1
-biotype     152    HA      "Tyrosine (O-)"                    -1
-biotype     153    CB      "Tyrosine (O-)"                    -1
-biotype     154    HB      "Tyrosine (O-)"                    -1
-biotype     155    CG      "Tyrosine (O-)"                    -1
-biotype     156    CD      "Tyrosine (O-)"                    -1
-biotype     157    HD      "Tyrosine (O-)"                    -1
-biotype     158    CE      "Tyrosine (O-)"                    -1
-biotype     159    HE      "Tyrosine (O-)"                    -1
-biotype     160    CZ      "Tyrosine (O-)"                    -1
-biotype     161    OH      "Tyrosine (O-)"                    -1
-biotype     162    N       "Tryptophan"                      180
-biotype     163    CA      "Tryptophan"                      166
-biotype     164    C       "Tryptophan"                      177
-biotype     165    HN      "Tryptophan"                      183
-biotype     166    O       "Tryptophan"                      178
-biotype     167    HA      "Tryptophan"                       85
-biotype     168    CB      "Tryptophan"                       81
-biotype     169    HB      "Tryptophan"                       85
-biotype     170    CG      "Tryptophan"                      441
-biotype     171    CD1     "Tryptophan"                      455
-biotype     172    HD1     "Tryptophan"                       91
-biotype     173    CD2     "Tryptophan"                      442
-biotype     174    NE1     "Tryptophan"                      444
-biotype     175    HE1     "Tryptophan"                      445
-biotype     176    CE2     "Tryptophan"                      443
-biotype     177    CE3     "Tryptophan"                       90
-biotype     178    HE3     "Tryptophan"                       91
-biotype     179    CZ2     "Tryptophan"                       90
-biotype     180    HZ2     "Tryptophan"                       91
-biotype     181    CZ3     "Tryptophan"                       90
-biotype     182    HZ3     "Tryptophan"                       91
-biotype     183    CH2     "Tryptophan"                       90
-biotype     184    HH2     "Tryptophan"                       91
-biotype     185    N       "Histidine (+)"                   180
-biotype     186    CA      "Histidine (+)"                   166
-biotype     187    C       "Histidine (+)"                   177
-biotype     188    HN      "Histidine (+)"                   183
-biotype     189    O       "Histidine (+)"                   178
-biotype     190    HA      "Histidine (+)"                    85
-biotype     191    CB      "Histidine (+)"                   446
-biotype     192    HB      "Histidine (+)"                    85
-biotype     193    CG      "Histidine (+)"                   451
-biotype     194    ND1     "Histidine (+)"                   453
-biotype     195    HD1     "Histidine (+)"                   454
-biotype     196    CD2     "Histidine (+)"                   451
-biotype     197    HD2     "Histidine (+)"                    91
-biotype     198    CE1     "Histidine (+)"                   450
-biotype     199    HE1     "Histidine (+)"                    91
-biotype     200    NE2     "Histidine (+)"                   453
-biotype     201    HE2     "Histidine (+)"                   454
-biotype     202    N       "Histidine (HD)"                  180
-biotype     203    CA      "Histidine (HD)"                  166
-biotype     204    C       "Histidine (HD)"                  177
-biotype     205    HN      "Histidine (HD)"                  183
-biotype     206    O       "Histidine (HD)"                  178
-biotype     207    HA      "Histidine (HD)"                   85
-biotype     208    CB      "Histidine (HD)"                  446
-biotype     209    HB      "Histidine (HD)"                   85
-biotype     210    CG      "Histidine (HD)"                  449
-biotype     211    ND1     "Histidine (HD)"                  444
-biotype     212    HD1     "Histidine (HD)"                  445
-biotype     213    CD2     "Histidine (HD)"                  448
-biotype     214    HD2     "Histidine (HD)"                   91
-biotype     215    CE1     "Histidine (HD)"                  447
-biotype     216    HE1     "Histidine (HD)"                   91
-biotype     217    NE2     "Histidine (HD)"                  452
-biotype     218    N       "Histidine (HE)"                  180
-biotype     219    CA      "Histidine (HE)"                  166
-biotype     220    C       "Histidine (HE)"                  177
-biotype     221    HN      "Histidine (HE)"                  183
-biotype     222    O       "Histidine (HE)"                  178
-biotype     223    HA      "Histidine (HE)"                   85
-biotype     224    CB      "Histidine (HE)"                  446
-biotype     225    HB      "Histidine (HE)"                   85
-biotype     226    CG      "Histidine (HE)"                  448
-biotype     227    ND1     "Histidine (HE)"                  452
-biotype     228    CD2     "Histidine (HE)"                  449
-biotype     229    HD2     "Histidine (HE)"                   91
-biotype     230    CE1     "Histidine (HE)"                  447
-biotype     231    HE1     "Histidine (HE)"                   91
-biotype     232    NE2     "Histidine (HE)"                  444
-biotype     233    HE2     "Histidine (HE)"                  445
-biotype     234    N       "Aspartic Acid"                   180
-biotype     235    CA      "Aspartic Acid"                   166
-biotype     236    C       "Aspartic Acid"                   177
-biotype     237    HN      "Aspartic Acid"                   183
-biotype     238    O       "Aspartic Acid"                   178
-biotype     239    HA      "Aspartic Acid"                    85
-biotype     240    CB      "Aspartic Acid"                   216
-biotype     241    HB      "Aspartic Acid"                    85
-biotype     242    CG      "Aspartic Acid"                   213
-biotype     243    OD      "Aspartic Acid"                   214
-biotype     244    N       "Aspartic Acid (COOH)"             -1
-biotype     245    CA      "Aspartic Acid (COOH)"             -1
-biotype     246    C       "Aspartic Acid (COOH)"             -1
-biotype     247    HN      "Aspartic Acid (COOH)"             -1
-biotype     248    O       "Aspartic Acid (COOH)"             -1
-biotype     249    HA      "Aspartic Acid (COOH)"             -1
-biotype     250    CB      "Aspartic Acid (COOH)"             -1
-biotype     251    HB      "Aspartic Acid (COOH)"             -1
-biotype     252    CG      "Aspartic Acid (COOH)"             -1
-biotype     253    OD1     "Aspartic Acid (COOH)"             -1
-biotype     254    OD2     "Aspartic Acid (COOH)"             -1
-biotype     255    HD2     "Aspartic Acid (COOH)"             -1
-biotype     256    N       "Asparagine"                      180
-biotype     257    CA      "Asparagine"                      166
-biotype     258    C       "Asparagine"                      177
-biotype     259    HN      "Asparagine"                      183
-biotype     260    O       "Asparagine"                      178
-biotype     261    HA      "Asparagine"                       85
-biotype     262    CB      "Asparagine"                       81
-biotype     263    HB      "Asparagine"                       85
-biotype     264    CG      "Asparagine"                      177
-biotype     265    OD1     "Asparagine"                      178
-biotype     266    ND2     "Asparagine"                      179
-biotype     267    HD2     "Asparagine"                      182
-biotype     268    N       "Glutamic Acid"                   180
-biotype     269    CA      "Glutamic Acid"                   166
-biotype     270    C       "Glutamic Acid"                   177
-biotype     271    HN      "Glutamic Acid"                   183
-biotype     272    O       "Glutamic Acid"                   178
-biotype     273    HA      "Glutamic Acid"                    85
-biotype     274    CB      "Glutamic Acid"                    81
-biotype     275    HB      "Glutamic Acid"                    85
-biotype     276    CG      "Glutamic Acid"                   216
-biotype     277    HG      "Glutamic Acid"                    85
-biotype     278    CD      "Glutamic Acid"                   213
-biotype     279    OE      "Glutamic Acid"                   214
-biotype     280    N       "Glutamic Acid (COOH)"             -1
-biotype     281    CA      "Glutamic Acid (COOH)"             -1
-biotype     282    C       "Glutamic Acid (COOH)"             -1
-biotype     283    HN      "Glutamic Acid (COOH)"             -1
-biotype     284    O       "Glutamic Acid (COOH)"             -1
-biotype     285    HA      "Glutamic Acid (COOH)"             -1
-biotype     286    CB      "Glutamic Acid (COOH)"             -1
-biotype     287    HB      "Glutamic Acid (COOH)"             -1
-biotype     288    CG      "Glutamic Acid (COOH)"             -1
-biotype     289    HG      "Glutamic Acid (COOH)"             -1
-biotype     290    CD      "Glutamic Acid (COOH)"             -1
-biotype     291    OE1     "Glutamic Acid (COOH)"             -1
-biotype     292    OE2     "Glutamic Acid (COOH)"             -1
-biotype     293    HE2     "Glutamic Acid (COOH)"             -1
-biotype     294    N       "Glutamine"                       180
-biotype     295    CA      "Glutamine"                       166
-biotype     296    C       "Glutamine"                       177
-biotype     297    HN      "Glutamine"                       183
-biotype     298    O       "Glutamine"                       178
-biotype     299    HA      "Glutamine"                        85
-biotype     300    CB      "Glutamine"                        81
-biotype     301    HB      "Glutamine"                        85
-biotype     302    CG      "Glutamine"                        81
-biotype     303    HG      "Glutamine"                        85
-biotype     304    CD      "Glutamine"                       177
-biotype     305    OE1     "Glutamine"                       178
-biotype     306    NE2     "Glutamine"                       179
-biotype     307    HE2     "Glutamine"                       182
-biotype     308    N       "Methionine"                      180
-biotype     309    CA      "Methionine"                      166
-biotype     310    C       "Methionine"                      177
-biotype     311    HN      "Methionine"                      183
-biotype     312    O       "Methionine"                      178
-biotype     313    HA      "Methionine"                       85
-biotype     314    CB      "Methionine"                       81
-biotype     315    HB      "Methionine"                       85
-biotype     316    CG      "Methionine"                      152
-biotype     317    HG      "Methionine"                       85
-biotype     318    SD      "Methionine"                      144
-biotype     319    CE      "Methionine"                      151
-biotype     320    HE      "Methionine"                       85
-biotype     321    N       "Lysine"                          180
-biotype     322    CA      "Lysine"                          166
-biotype     323    C       "Lysine"                          177
-biotype     324    HN      "Lysine"                          183
-biotype     325    O       "Lysine"                          178
-biotype     326    HA      "Lysine"                           85
-biotype     327    CB      "Lysine"                           81
-biotype     328    HB      "Lysine"                           85
-biotype     329    CG      "Lysine"                           81
-biotype     330    HG      "Lysine"                           85
-biotype     331    CD      "Lysine"                           81
-biotype     332    HD      "Lysine"                           85
-biotype     333    CE      "Lysine"                          235
-biotype     334    HE      "Lysine"                           85
-biotype     335    NZ      "Lysine"                          230
-biotype     336    HZ      "Lysine"                          233
-biotype     337    N       "Lysine (NH2)"                     -1
-biotype     338    CA      "Lysine (NH2)"                     -1
-biotype     339    C       "Lysine (NH2)"                     -1
-biotype     340    HN      "Lysine (NH2)"                     -1
-biotype     341    O       "Lysine (NH2)"                     -1
-biotype     342    HA      "Lysine (NH2)"                     -1
-biotype     343    CB      "Lysine (NH2)"                     -1
-biotype     344    HB      "Lysine (NH2)"                     -1
-biotype     345    CG      "Lysine (NH2)"                     -1
-biotype     346    HG      "Lysine (NH2)"                     -1
-biotype     347    CD      "Lysine (NH2)"                     -1
-biotype     348    HD      "Lysine (NH2)"                     -1
-biotype     349    CE      "Lysine (NH2)"                     -1
-biotype     350    HE      "Lysine (NH2)"                     -1
-biotype     351    NZ      "Lysine (NH2)"                     -1
-biotype     352    HZ      "Lysine (NH2)"                     -1
-biotype     353    N       "Arginine"                        180
-biotype     354    CA      "Arginine"                        166
-biotype     355    C       "Arginine"                        177
-biotype     356    HN      "Arginine"                        183
-biotype     357    O       "Arginine"                        178
-biotype     358    HA      "Arginine"                         85
-biotype     359    CB      "Arginine"                         81
-biotype     360    HB      "Arginine"                         85
-biotype     361    CG      "Arginine"                        251
-biotype     362    HG      "Arginine"                         85
-biotype     363    CD      "Arginine"                        250
-biotype     364    HD      "Arginine"                         85
-biotype     365    NE      "Arginine"                        246
-biotype     366    HE      "Arginine"                        247
-biotype     367    CZ      "Arginine"                        245
-biotype     368    NH      "Arginine"                        243
-biotype     369    HH      "Arginine"                        244
-biotype     370    N       "Ornithine"                       180
-biotype     371    CA      "Ornithine"                       166
-biotype     372    C       "Ornithine"                       177
-biotype     373    HN      "Ornithine"                       183
-biotype     374    O       "Ornithine"                       178
-biotype     375    HA      "Ornithine"                        85
-biotype     376    CB      "Ornithine"                        81
-biotype     377    HB      "Ornithine"                        85
-biotype     378    CG      "Ornithine"                        81
-biotype     379    HG      "Ornithine"                        85
-biotype     380    CD      "Ornithine"                       235
-biotype     381    HD      "Ornithine"                        85
-biotype     382    NE      "Ornithine"                       230
-biotype     383    HE      "Ornithine"                       233
-biotype     384    N       "MethylAlanine (AIB)"             180
-biotype     385    CA      "MethylAlanine (AIB)"             167
-biotype     386    C       "MethylAlanine (AIB)"             177
-biotype     387    HN      "MethylAlanine (AIB)"             183
-biotype     388    O       "MethylAlanine (AIB)"             178
-biotype     389    CB      "MethylAlanine (AIB)"              80
-biotype     390    HB      "MethylAlanine (AIB)"              85
-biotype     391    N       "Pyroglutamic Acid"               180
-biotype     392    CA      "Pyroglutamic Acid"               166
-biotype     393    C       "Pyroglutamic Acid"               177
-biotype     394    HN      "Pyroglutamic Acid"               183
-biotype     395    O       "Pyroglutamic Acid"               178
-biotype     396    HA      "Pyroglutamic Acid"                85
-biotype     397    CB      "Pyroglutamic Acid"                81
-biotype     398    HB      "Pyroglutamic Acid"                85
-biotype     399    CG      "Pyroglutamic Acid"               216
-biotype     400    HG      "Pyroglutamic Acid"                85
-biotype     401    CD      "Pyroglutamic Acid"               177
-biotype     402    OE      "Pyroglutamic Acid"               178
-biotype     403    N       "N-Terminal GLY"                  230
-biotype     404    CA      "N-Terminal GLY"                  235
-biotype     405    C       "N-Terminal GLY"                  177
-biotype     406    HN      "N-Terminal GLY"                  233
-biotype     407    O       "N-Terminal GLY"                  178
-biotype     408    HA      "N-Terminal GLY"                   85
-biotype     409    N       "N-Terminal ALA"                  230
-biotype     410    CA      "N-Terminal ALA"                  236
-biotype     411    C       "N-Terminal ALA"                  177
-biotype     412    HN      "N-Terminal ALA"                  233
-biotype     413    O       "N-Terminal ALA"                  178
-biotype     414    HA      "N-Terminal ALA"                   85
-biotype     415    N       "N-Terminal VAL"                  230
-biotype     416    CA      "N-Terminal VAL"                  236
-biotype     417    C       "N-Terminal VAL"                  177
-biotype     418    HN      "N-Terminal VAL"                  233
-biotype     419    O       "N-Terminal VAL"                  178
-biotype     420    HA      "N-Terminal VAL"                   85
-biotype     421    N       "N-Terminal LEU"                  230
-biotype     422    CA      "N-Terminal LEU"                  236
-biotype     423    C       "N-Terminal LEU"                  177
-biotype     424    HN      "N-Terminal LEU"                  233
-biotype     425    O       "N-Terminal LEU"                  178
-biotype     426    HA      "N-Terminal LEU"                   85
-biotype     427    N       "N-Terminal ILE"                  230
-biotype     428    CA      "N-Terminal ILE"                  236
-biotype     429    C       "N-Terminal ILE"                  177
-biotype     430    HN      "N-Terminal ILE"                  233
-biotype     431    O       "N-Terminal ILE"                  178
-biotype     432    HA      "N-Terminal ILE"                   85
-biotype     433    N       "N-Terminal SER"                  230
-biotype     434    CA      "N-Terminal SER"                  236
-biotype     435    C       "N-Terminal SER"                  177
-biotype     436    HN      "N-Terminal SER"                  233
-biotype     437    O       "N-Terminal SER"                  178
-biotype     438    HA      "N-Terminal SER"                   85
-biotype     439    N       "N-Terminal THR"                  230
-biotype     440    CA      "N-Terminal THR"                  236
-biotype     441    C       "N-Terminal THR"                  177
-biotype     442    HN      "N-Terminal THR"                  233
-biotype     443    O       "N-Terminal THR"                  178
-biotype     444    HA      "N-Terminal THR"                   85
-biotype     445    N       "N-Terminal CYS (SH)"             230
-biotype     446    CA      "N-Terminal CYS (SH)"             236
-biotype     447    C       "N-Terminal CYS (SH)"             177
-biotype     448    HN      "N-Terminal CYS (SH)"             233
-biotype     449    O       "N-Terminal CYS (SH)"             178
-biotype     450    HA      "N-Terminal CYS (SH)"              85
-biotype     451    N       "N-Terminal CYX (SS)"             230
-biotype     452    CA      "N-Terminal CYX (SS)"             236
-biotype     453    C       "N-Terminal CYX (SS)"             177
-biotype     454    HN      "N-Terminal CYX (SS)"             233
-biotype     455    O       "N-Terminal CYX (SS)"             178
-biotype     456    HA      "N-Terminal CYX (SS)"              85
-biotype     457    N       "N-Terminal CYD (S-)"              -1
-biotype     458    CA      "N-Terminal CYD (S-)"              -1
-biotype     459    C       "N-Terminal CYD (S-)"              -1
-biotype     460    HN      "N-Terminal CYD (S-)"              -1
-biotype     461    O       "N-Terminal CYD (S-)"              -1
-biotype     462    HA      "N-Terminal CYD (S-)"              -1
-biotype     463    N       "N-Terminal PRO"                  252
-biotype     464    CA      "N-Terminal PRO"                  238
-biotype     465    C       "N-Terminal PRO"                  177
-biotype     466    HN      "N-Terminal PRO"                  253
-biotype     467    O       "N-Terminal PRO"                  178
-biotype     468    HA      "N-Terminal PRO"                   85
-biotype     469    CD      "N-Terminal PRO"                  239
-biotype     470    HD      "N-Terminal PRO"                   85
-biotype     471    N       "N-Terminal PHE"                  230
-biotype     472    CA      "N-Terminal PHE"                  236
-biotype     473    C       "N-Terminal PHE"                  177
-biotype     474    HN      "N-Terminal PHE"                  233
-biotype     475    O       "N-Terminal PHE"                  178
-biotype     476    HA      "N-Terminal PHE"                   85
-biotype     477    N       "N-Terminal TYR"                  230
-biotype     478    CA      "N-Terminal TYR"                  236
-biotype     479    C       "N-Terminal TYR"                  177
-biotype     480    HN      "N-Terminal TYR"                  233
-biotype     481    O       "N-Terminal TYR"                  178
-biotype     482    HA      "N-Terminal TYR"                   85
-biotype     483    N       "N-Terminal TYD (O-)"              -1
-biotype     484    CA      "N-Terminal TYD (O-)"              -1
-biotype     485    C       "N-Terminal TYD (O-)"              -1
-biotype     486    HN      "N-Terminal TYD (O-)"              -1
-biotype     487    O       "N-Terminal TYD (O-)"              -1
-biotype     488    HA      "N-Terminal TYD (O-)"              -1
-biotype     489    N       "N-Terminal TRP"                  230
-biotype     490    CA      "N-Terminal TRP"                  236
-biotype     491    C       "N-Terminal TRP"                  177
-biotype     492    HN      "N-Terminal TRP"                  233
-biotype     493    O       "N-Terminal TRP"                  178
-biotype     494    HA      "N-Terminal TRP"                   85
-biotype     495    N       "N-Terminal HIS (+)"              230
-biotype     496    CA      "N-Terminal HIS (+)"              236
-biotype     497    C       "N-Terminal HIS (+)"              177
-biotype     498    HN      "N-Terminal HIS (+)"              233
-biotype     499    O       "N-Terminal HIS (+)"              178
-biotype     500    HA      "N-Terminal HIS (+)"               85
-biotype     501    N       "N-Terminal HIS (HD)"             230
-biotype     502    CA      "N-Terminal HIS (HD)"             236
-biotype     503    C       "N-Terminal HIS (HD)"             177
-biotype     504    HN      "N-Terminal HIS (HD)"             233
-biotype     505    O       "N-Terminal HIS (HD)"             178
-biotype     506    HA      "N-Terminal HIS (HD)"              85
-biotype     507    N       "N-Terminal HIS (HE)"             230
-biotype     508    CA      "N-Terminal HIS (HE)"             236
-biotype     509    C       "N-Terminal HIS (HE)"             177
-biotype     510    HN      "N-Terminal HIS (HE)"             233
-biotype     511    O       "N-Terminal HIS (HE)"             178
-biotype     512    HA      "N-Terminal HIS (HE)"              85
-biotype     513    N       "N-Terminal ASP"                  230
-biotype     514    CA      "N-Terminal ASP"                  236
-biotype     515    C       "N-Terminal ASP"                  177
-biotype     516    HN      "N-Terminal ASP"                  233
-biotype     517    O       "N-Terminal ASP"                  178
-biotype     518    HA      "N-Terminal ASP"                   85
-biotype     519    N       "N-Terminal ASH (COOH)"            -1
-biotype     520    CA      "N-Terminal ASH (COOH)"            -1
-biotype     521    C       "N-Terminal ASH (COOH)"            -1
-biotype     522    HN      "N-Terminal ASH (COOH)"            -1
-biotype     523    O       "N-Terminal ASH (COOH)"            -1
-biotype     524    HA      "N-Terminal ASH (COOH)"            -1
-biotype     525    N       "N-Terminal ASN"                  230
-biotype     526    CA      "N-Terminal ASN"                  236
-biotype     527    C       "N-Terminal ASN"                  177
-biotype     528    HN      "N-Terminal ASN"                  233
-biotype     529    O       "N-Terminal ASN"                  178
-biotype     530    HA      "N-Terminal ASN"                   85
-biotype     531    N       "N-Terminal GLU"                  230
-biotype     532    CA      "N-Terminal GLU"                  236
-biotype     533    C       "N-Terminal GLU"                  177
-biotype     534    HN      "N-Terminal GLU"                  233
-biotype     535    O       "N-Terminal GLU"                  178
-biotype     536    HA      "N-Terminal GLU"                   85
-biotype     537    N       "N-Terminal GLH (COOH)"            -1
-biotype     538    CA      "N-Terminal GLH (COOH)"            -1
-biotype     539    C       "N-Terminal GLH (COOH)"            -1
-biotype     540    HN      "N-Terminal GLH (COOH)"            -1
-biotype     541    O       "N-Terminal GLH (COOH)"            -1
-biotype     542    HA      "N-Terminal GLH (COOH)"            -1
-biotype     543    N       "N-Terminal GLN"                  230
-biotype     544    CA      "N-Terminal GLN"                  236
-biotype     545    C       "N-Terminal GLN"                  177
-biotype     546    HN      "N-Terminal GLN"                  233
-biotype     547    O       "N-Terminal GLN"                  178
-biotype     548    HA      "N-Terminal GLN"                   85
-biotype     549    N       "N-Terminal MET"                  230
-biotype     550    CA      "N-Terminal MET"                  236
-biotype     551    C       "N-Terminal MET"                  177
-biotype     552    HN      "N-Terminal MET"                  233
-biotype     553    O       "N-Terminal MET"                  178
-biotype     554    HA      "N-Terminal MET"                   85
-biotype     555    N       "N-Terminal LYS"                  230
-biotype     556    CA      "N-Terminal LYS"                  236
-biotype     557    C       "N-Terminal LYS"                  177
-biotype     558    HN      "N-Terminal LYS"                  233
-biotype     559    O       "N-Terminal LYS"                  178
-biotype     560    HA      "N-Terminal LYS"                   85
-biotype     561    N       "N-Terminal LYD (NH2)"             -1
-biotype     562    CA      "N-Terminal LYD (NH2)"             -1
-biotype     563    C       "N-Terminal LYD (NH2)"             -1
-biotype     564    HN      "N-Terminal LYD (NH2)"             -1
-biotype     565    O       "N-Terminal LYD (NH2)"             -1
-biotype     566    HA      "N-Terminal LYD (NH2)"             -1
-biotype     567    N       "N-Terminal ARG"                  230
-biotype     568    CA      "N-Terminal ARG"                  236
-biotype     569    C       "N-Terminal ARG"                  177
-biotype     570    HN      "N-Terminal ARG"                  233
-biotype     571    O       "N-Terminal ARG"                  178
-biotype     572    HA      "N-Terminal ARG"                   85
-biotype     573    N       "N-Terminal ORN"                  230
-biotype     574    CA      "N-Terminal ORN"                  236
-biotype     575    C       "N-Terminal ORN"                  177
-biotype     576    HN      "N-Terminal ORN"                  233
-biotype     577    O       "N-Terminal ORN"                  178
-biotype     578    HA      "N-Terminal ORN"                   85
-biotype     579    N       "N-Terminal AIB"                  230
-biotype     580    CA      "N-Terminal AIB"                  237
-biotype     581    C       "N-Terminal AIB"                  177
-biotype     582    HN      "N-Terminal AIB"                  233
-biotype     583    O       "N-Terminal AIB"                  178
-biotype     584    N       "C-Terminal GLY"                  180
-biotype     585    CA      "C-Terminal GLY"                  226
-biotype     586    C       "C-Terminal GLY"                  213
-biotype     587    HN      "C-Terminal GLY"                  183
-biotype     588    OXT     "C-Terminal GLY"                  214
-biotype     589    HA      "C-Terminal GLY"                   85
-biotype     590    N       "C-Terminal ALA"                  180
-biotype     591    CA      "C-Terminal ALA"                  225
-biotype     592    C       "C-Terminal ALA"                  213
-biotype     593    HN      "C-Terminal ALA"                  183
-biotype     594    OXT     "C-Terminal ALA"                  214
-biotype     595    HA      "C-Terminal ALA"                   85
-biotype     596    N       "C-Terminal VAL"                  180
-biotype     597    CA      "C-Terminal VAL"                  225
-biotype     598    C       "C-Terminal VAL"                  213
-biotype     599    HN      "C-Terminal VAL"                  183
-biotype     600    OXT     "C-Terminal VAL"                  214
-biotype     601    HA      "C-Terminal VAL"                   85
-biotype     602    N       "C-Terminal LEU"                  180
-biotype     603    CA      "C-Terminal LEU"                  225
-biotype     604    C       "C-Terminal LEU"                  213
-biotype     605    HN      "C-Terminal LEU"                  183
-biotype     606    OXT     "C-Terminal LEU"                  214
-biotype     607    HA      "C-Terminal LEU"                   85
-biotype     608    N       "C-Terminal ILE"                  180
-biotype     609    CA      "C-Terminal ILE"                  225
-biotype     610    C       "C-Terminal ILE"                  213
-biotype     611    HN      "C-Terminal ILE"                  183
-biotype     612    OXT     "C-Terminal ILE"                  214
-biotype     613    HA      "C-Terminal ILE"                   85
-biotype     614    N       "C-Terminal SER"                  180
-biotype     615    CA      "C-Terminal SER"                  225
-biotype     616    C       "C-Terminal SER"                  213
-biotype     617    HN      "C-Terminal SER"                  183
-biotype     618    OXT     "C-Terminal SER"                  214
-biotype     619    HA      "C-Terminal SER"                   85
-biotype     620    N       "C-Terminal THR"                  180
-biotype     621    CA      "C-Terminal THR"                  225
-biotype     622    C       "C-Terminal THR"                  213
-biotype     623    HN      "C-Terminal THR"                  183
-biotype     624    OXT     "C-Terminal THR"                  214
-biotype     625    HA      "C-Terminal THR"                   85
-biotype     626    N       "C-Terminal CYS (SH)"             180
-biotype     627    CA      "C-Terminal CYS (SH)"             225
-biotype     628    C       "C-Terminal CYS (SH)"             213
-biotype     629    HN      "C-Terminal CYS (SH)"             183
-biotype     630    OXT     "C-Terminal CYS (SH)"             214
-biotype     631    HA      "C-Terminal CYS (SH)"              85
-biotype     632    N       "C-Terminal CYX (SS)"             180
-biotype     633    CA      "C-Terminal CYX (SS)"             225
-biotype     634    C       "C-Terminal CYX (SS)"             213
-biotype     635    HN      "C-Terminal CYX (SS)"             183
-biotype     636    OXT     "C-Terminal CYX (SS)"             214
-biotype     637    HA      "C-Terminal CYX (SS)"              85
-biotype     638    N       "C-Terminal CYD (S-)"              -1
-biotype     639    CA      "C-Terminal CYD (S-)"              -1
-biotype     640    C       "C-Terminal CYD (S-)"              -1
-biotype     641    HN      "C-Terminal CYD (S-)"              -1
-biotype     642    OXT     "C-Terminal CYD (S-)"              -1
-biotype     643    HA      "C-Terminal CYD (S-)"              -1
-biotype     644    N       "C-Terminal PRO"                  181
-biotype     645    CA      "C-Terminal PRO"                  228
-biotype     646    C       "C-Terminal PRO"                  213
-biotype     647    OXT     "C-Terminal PRO"                  214
-biotype     648    HA      "C-Terminal PRO"                   85
-biotype     649    N       "C-Terminal PHE"                  180
-biotype     650    CA      "C-Terminal PHE"                  225
-biotype     651    C       "C-Terminal PHE"                  213
-biotype     652    HN      "C-Terminal PHE"                  183
-biotype     653    OXT     "C-Terminal PHE"                  214
-biotype     654    HA      "C-Terminal PHE"                   85
-biotype     655    N       "C-Terminal TYR"                  180
-biotype     656    CA      "C-Terminal TYR"                  225
-biotype     657    C       "C-Terminal TYR"                  213
-biotype     658    HN      "C-Terminal TYR"                  183
-biotype     659    OXT     "C-Terminal TYR"                  214
-biotype     660    HA      "C-Terminal TYR"                   85
-biotype     661    N       "C-Terminal TYD (O-)"              -1
-biotype     662    CA      "C-Terminal TYD (O-)"              -1
-biotype     663    C       "C-Terminal TYD (O-)"              -1
-biotype     664    HN      "C-Terminal TYD (O-)"              -1
-biotype     665    OXT     "C-Terminal TYD (O-)"              -1
-biotype     666    HA      "C-Terminal TYD (O-)"              -1
-biotype     667    N       "C-Terminal TRP"                  180
-biotype     668    CA      "C-Terminal TRP"                  225
-biotype     669    C       "C-Terminal TRP"                  213
-biotype     670    HN      "C-Terminal TRP"                  183
-biotype     671    OXT     "C-Terminal TRP"                  214
-biotype     672    HA      "C-Terminal TRP"                   85
-biotype     673    N       "C-Terminal HIS (+)"              180
-biotype     674    CA      "C-Terminal HIS (+)"              225
-biotype     675    C       "C-Terminal HIS (+)"              213
-biotype     676    HN      "C-Terminal HIS (+)"              183
-biotype     677    OXT     "C-Terminal HIS (+)"              214
-biotype     678    HA      "C-Terminal HIS (+)"               85
-biotype     679    N       "C-Terminal HIS (HD)"             180
-biotype     680    CA      "C-Terminal HIS (HD)"             225
-biotype     681    C       "C-Terminal HIS (HD)"             213
-biotype     682    HN      "C-Terminal HIS (HD)"             183
-biotype     683    OXT     "C-Terminal HIS (HD)"             214
-biotype     684    HA      "C-Terminal HIS (HD)"              85
-biotype     685    N       "C-Terminal HIS (HE)"             180
-biotype     686    CA      "C-Terminal HIS (HE)"             225
-biotype     687    C       "C-Terminal HIS (HE)"             213
-biotype     688    HN      "C-Terminal HIS (HE)"             183
-biotype     689    OXT     "C-Terminal HIS (HE)"             214
-biotype     690    HA      "C-Terminal HIS (HE)"              85
-biotype     691    N       "C-Terminal ASP"                  180
-biotype     692    CA      "C-Terminal ASP"                  225
-biotype     693    C       "C-Terminal ASP"                  213
-biotype     694    HN      "C-Terminal ASP"                  183
-biotype     695    OXT     "C-Terminal ASP"                  214
-biotype     696    HA      "C-Terminal ASP"                   85
-biotype     697    N       "C-Terminal ASH (COOH)"            -1
-biotype     698    CA      "C-Terminal ASH (COOH)"            -1
-biotype     699    C       "C-Terminal ASH (COOH)"            -1
-biotype     700    HN      "C-Terminal ASH (COOH)"            -1
-biotype     701    OXT     "C-Terminal ASH (COOH)"            -1
-biotype     702    HA      "C-Terminal ASH (COOH)"            -1
-biotype     703    N       "C-Terminal ASN"                  180
-biotype     704    CA      "C-Terminal ASN"                  225
-biotype     705    C       "C-Terminal ASN"                  213
-biotype     706    HN      "C-Terminal ASN"                  183
-biotype     707    OXT     "C-Terminal ASN"                  214
-biotype     708    HA      "C-Terminal ASN"                   85
-biotype     709    N       "C-Terminal GLU"                  180
-biotype     710    CA      "C-Terminal GLU"                  225
-biotype     711    C       "C-Terminal GLU"                  213
-biotype     712    HN      "C-Terminal GLU"                  183
-biotype     713    OXT     "C-Terminal GLU"                  214
-biotype     714    HA      "C-Terminal GLU"                   85
-biotype     715    N       "C-Terminal GLH (COOH)"            -1
-biotype     716    CA      "C-Terminal GLH (COOH)"            -1
-biotype     717    C       "C-Terminal GLH (COOH)"            -1
-biotype     718    HN      "C-Terminal GLH (COOH)"            -1
-biotype     719    OXT     "C-Terminal GLH (COOH)"            -1
-biotype     720    HA      "C-Terminal GLH (COOH)"            -1
-biotype     721    N       "C-Terminal GLN"                  180
-biotype     722    CA      "C-Terminal GLN"                  225
-biotype     723    C       "C-Terminal GLN"                  213
-biotype     724    HN      "C-Terminal GLN"                  183
-biotype     725    OXT     "C-Terminal GLN"                  214
-biotype     726    HA      "C-Terminal GLN"                   85
-biotype     727    N       "C-Terminal MET"                  180
-biotype     728    CA      "C-Terminal MET"                  225
-biotype     729    C       "C-Terminal MET"                  213
-biotype     730    HN      "C-Terminal MET"                  183
-biotype     731    OXT     "C-Terminal MET"                  214
-biotype     732    HA      "C-Terminal MET"                   85
-biotype     733    N       "C-Terminal LYS"                  180
-biotype     734    CA      "C-Terminal LYS"                  225
-biotype     735    C       "C-Terminal LYS"                  213
-biotype     736    HN      "C-Terminal LYS"                  183
-biotype     737    OXT     "C-Terminal LYS"                  214
-biotype     738    HA      "C-Terminal LYS"                   85
-biotype     739    N       "C-Terminal LYD (NH2)"             -1
-biotype     740    CA      "C-Terminal LYD (NH2)"             -1
-biotype     741    C       "C-Terminal LYD (NH2)"             -1
-biotype     742    HN      "C-Terminal LYD (NH2)"             -1
-biotype     743    OXT     "C-Terminal LYD (NH2)"             -1
-biotype     744    HA      "C-Terminal LYD (NH2)"             -1
-biotype     745    N       "C-Terminal ARG"                  180
-biotype     746    CA      "C-Terminal ARG"                  225
-biotype     747    C       "C-Terminal ARG"                  213
-biotype     748    HN      "C-Terminal ARG"                  183
-biotype     749    OXT     "C-Terminal ARG"                  214
-biotype     750    HA      "C-Terminal ARG"                   85
-biotype     751    N       "C-Terminal ORN"                  180
-biotype     752    CA      "C-Terminal ORN"                  225
-biotype     753    C       "C-Terminal ORN"                  213
-biotype     754    HN      "C-Terminal ORN"                  183
-biotype     755    OXT     "C-Terminal ORN"                  214
-biotype     756    HA      "C-Terminal ORN"                   85
-biotype     757    N       "C-Terminal AIB"                  180
-biotype     758    CA      "C-Terminal AIB"                  227
-biotype     759    C       "C-Terminal AIB"                  213
-biotype     760    HN      "C-Terminal AIB"                  183
-biotype     761    OXT     "C-Terminal AIB"                  214
-biotype     762    N       "Deprotonated N-Terminus"          -1
-biotype     763    H       "Deprotonated N-Terminus"          -1
-biotype     764    C       "Formyl N-Terminus"               177
-biotype     765    H       "Formyl N-Terminus"               221
-biotype     766    O       "Formyl N-Terminus"               178
-biotype     767    CH3     "Acetyl N-Terminus"                80
-biotype     768    H       "Acetyl N-Terminus"                85
-biotype     769    C       "Acetyl N-Terminus"               177
-biotype     770    O       "Acetyl N-Terminus"               178
-biotype     771    C       "Protonated C-Terminus"            -1
-biotype     772    O       "Protonated C-Terminus"            -1
-biotype     773    OH      "Protonated C-Terminus"            -1
-biotype     774    HO      "Protonated C-Terminus"            -1
-biotype     775    N       "Amide C-Terminus"                179
-biotype     776    HN      "Amide C-Terminus"                182
-biotype     777    N       "N-MeAmide C-Terminus"            180
-biotype     778    HN      "N-MeAmide C-Terminus"            183
-biotype     779    CH3     "N-MeAmide C-Terminus"            184
-biotype     780    H       "N-MeAmide C-Terminus"             85
-biotype    2001    O       "Water"                            63
-biotype    2002    H       "Water"                            64
-biotype    2003    NA      "Sodium Ion"                       -1
-biotype    2004    K       "Potassium Ion"                    -1
-biotype    2005    MG      "Magnesium Ion"                    -1
-biotype    2006    CA      "Calcium Ion"                      -1
-biotype    2007    CL      "Chloride Ion"                     -1
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
deleted file mode 100644
index fae58d65c9..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-import "ethylene.lt"  # <- defines the "Ethylene" molecule type.
-import "benzene.lt"  # <- defines the "Benzene" molecule type.
-
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  80.00  xlo xhi
-   0.0  80.00  ylo yhi
-   0.0  80.00  zlo zhi
-}
-
-
-# Create 1000 ethylenes and 500 benzenes
-# List them in the same order they appear in the PACKMOL .inp file(s).
-
-ethylenes = new Ethylene[1000]
-benzenes  = new Benzene[500]
-
-# Note: We can omit the .move() and .rot() commands which normally appear
-#       after the "new" command because we will be using a separate program
-#       (PACKMOL) to generate the coordinates of these molecules.
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz
deleted file mode 100644
index d64a95504d..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz
+++ /dev/null
@@ -1,12002 +0,0 @@
-       12000
-  Built with Packmol                                             
-  C1          22.651014       24.498564       11.614060
-  C2          22.571262       24.140589       10.326266
-  H11         23.515857       24.451603       12.160727
-  H12         21.853441       24.847475       12.153636
-  H21         23.368835       23.791678        9.786690
-  H22         21.706418       24.187550        9.779599
-  C1          21.435403       10.177603       61.812264
-  C2          20.874880       11.369561       61.571491
-  H11         22.444012       10.040471       61.925867
-  H12         20.899589        9.309329       61.901752
-  H21         21.410694       12.237834       61.482003
-  H22         19.866271       11.506692       61.457888
-  C1          50.424240        2.165264        4.144155
-  C2          51.118136        2.597830        3.083817
-  H11         49.739110        2.740029        4.643402
-  H12         50.524074        1.225635        4.539293
-  H21         51.018302        3.537459        2.688679
-  H22         51.803265        2.023065        2.584570
-  C1          69.502684       36.682180       15.542915
-  C2          70.510550       36.378868       14.715189
-  H11         68.606679       37.063658       15.225656
-  H12         69.548565       36.556544       16.558353
-  H21         70.464670       36.504504       13.699751
-  H22         71.406555       35.997391       15.032448
-  C1          63.290190       42.633189       15.920572
-  C2          63.657324       41.430907       15.459430
-  H11         63.819808       43.491766       15.743500
-  H12         62.450898       42.788725       16.486611
-  H21         64.496616       41.275370       14.893390
-  H22         63.127707       40.572330       15.636501
-  C1          51.014039       43.520922       29.546351
-  C2          51.721815       42.741456       30.373640
-  H11         51.246058       43.652102       28.557431
-  H12         50.185018       44.047214       29.837460
-  H21         52.550836       42.215165       30.082531
-  H22         51.489796       42.610276       31.362560
-  C1          21.041209       33.203742       56.448080
-  C2          20.018646       33.390439       57.292136
-  H11         21.505740       33.966278       55.946329
-  H12         21.439201       32.283731       56.237879
-  H21         19.620655       34.310451       57.502338
-  H22         19.554115       32.627903       57.793888
-  C1          19.380903       57.909273       60.136394
-  C2          18.507842       56.895938       60.198342
-  H11         20.339380       57.808490       59.789740
-  H12         19.158845       58.864795       60.430795
-  H21         18.729900       55.940416       59.903941
-  H22         17.549365       56.996721       60.544995
-  C1          69.943496       73.076888       53.702677
-  C2          70.336463       72.141689       54.576692
-  H11         70.543548       73.846082       53.390775
-  H12         69.011982       73.096524       53.277355
-  H21         71.267977       72.122052       55.002014
-  H22         69.736411       71.372495       54.888594
-  C1          53.216166       34.782224       61.298469
-  C2          52.832439       34.524767       62.555207
-  H11         54.194493       34.781481       60.995353
-  H12         52.561509       35.000129       60.541538
-  H21         53.487097       34.306861       63.312139
-  H22         51.854112       34.525510       62.858323
-  C1          37.787302       28.010773       79.082839
-  C2          39.036254       28.109043       78.610206
-  H11         37.327390       27.117487       79.281648
-  H12         37.193735       28.821168       79.282692
-  H21         39.629821       27.298648       78.410353
-  H22         39.496167       29.002329       78.411398
-  C1          57.917058       25.635725       48.236420
-  C2          58.654068       24.999341       49.155524
-  H11         56.959578       25.958090       48.404698
-  H12         58.252876       25.850142       47.292887
-  H21         58.318251       24.784924       50.099058
-  H22         59.611548       24.676976       48.987247
-  C1          48.704501       39.022829       79.368761
-  C2          48.146767       39.263710       78.175518
-  H11         48.670604       38.111147       79.834261
-  H12         49.208841       39.731331       79.909751
-  H21         47.642426       38.555209       77.634528
-  H22         48.180664       40.175392       77.710018
-  C1          49.290389       30.217190       60.388264
-  C2          49.629489       31.508662       60.288103
-  H11         48.386460       29.845304       60.082294
-  H12         49.908290       29.499731       60.778719
-  H21         49.011589       32.226121       59.897648
-  H22         50.533418       31.880547       60.594072
-  C1          70.285207       40.468345       63.514615
-  C2          69.451519       39.423750       63.596504
-  H11         69.973795       41.443456       63.549032
-  H12         71.299829       40.374340       63.411125
-  H21         68.436897       39.517755       63.699994
-  H22         69.762931       38.448639       63.562087
-  C1          74.639200        8.945741       65.383745
-  C2          74.083871        8.050095       64.557700
-  H11         75.439088        9.531374       65.126417
-  H12         74.307728        9.115576       66.337833
-  H21         74.415344        7.880259       63.603611
-  H22         73.283984        7.464462       64.815028
-  C1          39.172540       71.787133       27.530358
-  C2          38.962281       73.109074       27.495972
-  H11         38.439875       71.093963       27.352253
-  H12         40.082557       71.365257       27.737466
-  H21         38.052264       73.530950       27.288863
-  H22         39.694946       73.802244       27.674077
-  C1          65.444930       70.845785       18.893696
-  C2          64.680569       70.650896       17.811711
-  H11         65.752408       70.089077       19.511639
-  H12         65.782184       71.766880       19.188396
-  H21         64.343315       69.729802       17.517010
-  H22         64.373091       71.407604       17.193767
-  C1          71.315072       36.001969        8.560061
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-  H11         72.136503       35.452946        8.829930
-  H12         71.346447       36.966500        8.903134
-  H21         70.272655       34.544833        7.490315
-  H22         69.482599       36.058388        7.563519
-  C1          54.191566       63.992227       58.039470
-  C2          53.632368       65.208827       58.049583
-  H11         53.651049       63.122259       58.038625
-  H12         55.203761       63.836004       58.031784
-  H21         52.620173       65.365050       58.057269
-  H22         54.172885       66.078795       58.050428
-  C1          21.609595        5.135661       55.089620
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-  H11         21.510842        4.255922       55.604702
-  H12         20.928637        5.235394       54.331099
-  H21         23.214939        5.960664       56.136748
-  H22         22.632735        6.940137       54.863145
-  C1          26.879519       23.479073       55.696825
-  C2          28.211869       23.566739       55.596432
-  H11         26.250395       24.278425       55.577480
-  H12         26.384818       22.605776       55.900851
-  H21         28.706570       24.440036       55.392406
-  H22         28.840993       22.767387       55.715778
-  C1          62.158924       30.644098       72.300606
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-  H11         61.873130       29.660573       72.298548
-  H12         61.994654       31.108033       73.198817
-  H21         62.856766       30.796162       70.339961
-  H22         62.978290       32.243623       71.240230
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-  H11         33.656449       43.257919       23.769975
-  H12         33.600361       41.597065       24.168489
-  H21         36.104096       43.107570       23.487866
-  H22         36.048008       41.446716       23.886380
-  C1          13.879265       36.414981       75.272748
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-  H11         12.892360       36.678130       75.196763
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-  H21         14.019482       36.228704       77.346362
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-  H11         45.280528       42.958100       33.290460
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-  H21         44.806998       41.644941       31.254643
-  H22         43.129823       41.820643       31.531421
-  C1          75.807431       43.681223       40.332840
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-  H11         75.523624       44.538495       39.849578
-  H12         75.019823       43.174681       40.747683
-  H21         77.865252       43.771955       39.999111
-  H22         77.361452       42.408142       40.897216
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-  H21         35.837607       33.259015       28.573847
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-  C1          75.437961        4.371036       70.982983
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-  H11         75.172120        3.508321       70.499191
-  H12         75.963140        4.201937       71.845883
-  H21         74.605325        5.763404       69.670631
-  H22         75.396344        6.457019       71.017323
-  C1          34.736383       32.471107       61.860615
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-  H11         35.097807       31.522737       61.998350
-  H12         34.303285       32.606273       60.942377
-  H21         35.254452       33.300034       63.704177
-  H22         34.459930       34.383570       62.648204
-  C1          68.248696       55.181995       56.218730
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-  H11         67.581696       55.093055       56.990872
-  H12         68.463370       56.155501       55.983770
-  H21         68.570279       53.159793       55.816832
-  H22         69.451953       54.222239       54.809730
-  C1          48.511144       28.944432       68.606003
-  C2          49.283761       28.207780       69.414291
-  H11         47.677799       28.580112       68.135035
-  H12         48.692795       29.930111       68.395188
-  H21         49.102110       27.222100       69.625106
-  H22         50.117106       28.572100       69.885259
-  C1           4.556463       34.366964       31.086230
-  C2           5.876827       34.198783       30.940365
-  H11          4.023215       33.991611       31.876015
-  H12          3.975997       34.884176       30.419481
-  H21          6.457293       33.681571       31.607114
-  H22          6.410075       34.574136       30.150580
-  C1          41.710507       53.347212       43.580312
-  C2          42.113206       54.581297       43.908620
-  H11         42.002082       52.505061       44.085059
-  H12         41.079257       53.148423       42.798640
-  H21         42.744456       54.780086       44.690293
-  H22         41.821631       55.423448       43.403874
-  C1          19.790783       55.013910       20.328197
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-  H12         20.622337       55.160576       19.748532
-  H21         18.918308       54.011837       21.937195
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-  C1           8.143656       42.683712       21.395637
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-  H11          7.868391       43.506262       20.850986
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-  H21          7.427104       41.186892       20.130598
-  H22          8.179545       40.603022       21.549514
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-  H11          8.367832       43.297774       60.214950
-  H12          9.584765       43.694066       59.082510
-  H21          8.803975       45.406555       61.421594
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-  C1          31.249523       75.052516       20.231411
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-  H11         32.144117       74.560344       20.150962
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-  H21         31.880384       76.723822       21.309830
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-  C1          31.940010       12.491378       39.160561
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-  H11         31.078081       11.971730       39.350423
-  H12         32.630410       12.412423       39.912970
-  H21         31.452968       13.280006       37.291045
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-  H11         65.724543        8.587900       41.362169
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-  H21         53.746185       13.709844       62.003653
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-  H22          5.486751       63.092600       34.567729
-  C1          62.019414       36.410072       52.321586
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-  C1          18.418230       12.239910       47.031087
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-  C1          59.376459       64.619177       32.610172
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-  H21         67.986427       20.889772       55.619049
-  H22         68.007725       20.088088       57.128102
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-  H11         65.845691       55.959980        2.462252
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-  H21         63.388614       56.196483        2.463985
-  H22         63.552346       57.897537        2.462337
-  C1          12.824370       17.163565       22.149983
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-  C1          14.805579       39.218967       22.159828
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-  C1          26.688171       52.639484       35.523273
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-  C1          55.610491       17.028389       57.811480
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-  C1          41.380111       57.320149       74.764966
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-  H21         40.191634       55.950300       73.732845
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-  H22         69.813054       75.453905       66.245710
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-  C1          14.303342       27.294886       78.058828
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-  H12         14.492205       27.952215       78.821228
-  H21         14.333055       25.319612       77.386783
-  H22         14.895148       25.522594       78.987796
-  C1          56.503415       56.687620       20.535795
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-  H21         57.774322       58.148274       19.757641
-  H22         56.915590       58.638329       21.151491
-  C1          26.325906       49.428751        6.752187
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-  H11         25.560819       50.030285        6.433123
-  H12         26.370084       48.536068        6.252018
-  H21         27.136400       50.666603        8.223601
-  H22         27.945665       49.172386        8.042495
-  C1          68.356046       43.034127       49.281166
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-  H11         69.243631       42.763629       48.847545
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-  H21         67.514174       41.141630       49.534032
-  H22         66.530318       42.424774       50.087171
-  C1          58.750514       42.571025        9.951302
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-  H11         58.536366       43.132401       10.780761
-  H12         59.745995       42.574176        9.710444
-  H21         56.828726       41.898599        9.494345
-  H22         58.038354       41.340375        8.424028
-  C1          78.096825       53.647615       56.170255
-  C2          79.364665       53.762964       56.585223
-  H11         77.653085       54.304099       55.521312
-  H12         77.471154       52.893834       56.469178
-  H21         79.990336       54.516745       56.286301
-  H22         79.808405       53.106480       57.234166
-  C1          75.443737       59.804447       59.852465
-  C2          76.241925       59.946597       58.786815
-  H11         74.496978       59.417114       59.801234
-  H12         75.717232       60.071878       60.802563
-  H21         75.968430       59.679166       57.836718
-  H22         77.188684       60.333930       58.838047
-  C1          72.964247       59.764211       68.198770
-  C2          73.150980       60.805344       67.377738
-  H11         73.302131       58.818540       67.997415
-  H12         72.468856       59.831697       69.092659
-  H21         73.646372       60.737859       66.483849
-  H22         72.813096       61.751015       67.579093
-  C1           3.780965       73.674108       18.276575
-  C2           4.564058       72.615775       18.032407
-  H11          2.868422       73.607194       18.736782
-  H12          4.032977       74.633717       18.022321
-  H21          4.312045       71.656167       18.286661
-  H22          5.476601       72.682689       17.572200
-  C1          51.326576       58.862193       60.033663
-  C2          51.741900       57.749348       60.651726
-  H11         50.393992       58.965574       59.623051
-  H12         51.908839       59.697487       59.922945
-  H21         51.159637       56.914054       60.762445
-  H22         52.674484       57.645967       61.062339
-  C1          70.918299       76.144497        3.411404
-  C2          70.194075       75.217220        4.050605
-  H11         70.536809       77.041836        3.097953
-  H12         71.910665       76.029307        3.185694
-  H21         69.201709       75.332410        4.276315
-  H22         70.575565       74.319881        4.364056
-  C1          23.286637       78.333899       45.532595
-  C2          22.519205       78.753421       44.518706
-  H11         22.950452       78.244662       46.495933
-  H12         24.270143       78.069274       45.424463
-  H21         21.535699       79.018046       44.626838
-  H22         22.855390       78.842659       43.555368
-  C1          54.053727       10.327201       40.973268
-  C2          52.881685       10.416903       40.332025
-  H11         54.450157       11.086960       41.534172
-  H12         54.645903        9.491779       40.953246
-  H21         52.289509       11.252325       40.352046
-  H22         52.485256        9.657144       39.771121
-  C1          55.723353       79.416682       76.098682
-  C2          55.264541       79.365550       74.841781
-  H11         56.539882       79.967357       76.379822
-  H12         55.293827       78.909136       76.877725
-  H21         55.694067       79.873096       74.062738
-  H22         54.448012       78.814874       74.560641
-  C1          14.375622       12.614939       44.307875
-  C2          14.258224       11.281096       44.308595
-  H11         15.131610       13.115559       44.784178
-  H12         13.718656       13.239404       43.830964
-  H21         14.915190       10.656631       44.785506
-  H22         13.502236       10.780476       43.832292
-  C1          20.301209       50.147413       12.467328
-  C2          20.444032       48.967084       13.083238
-  H11         20.701901       50.356994       11.548347
-  H12         19.780047       50.933429       12.866794
-  H21         20.965193       48.181068       12.683772
-  H22         20.043339       48.757503       14.002219
-  C1          22.305273        2.647366       41.472460
-  C2          23.072121        3.515715       42.143903
-  H11         22.673695        1.980522       40.787925
-  H12         21.290023        2.581764       41.590640
-  H21         24.087371        3.581316       42.025723
-  H22         22.703699        4.182558       42.828439
-  C1          53.544893       76.514586       76.075925
-  C2          54.824801       76.127304       76.144988
-  H11         52.822480       75.990069       75.573925
-  H12         53.187716       77.365772       76.519672
-  H21         55.181978       75.276118       75.701241
-  H22         55.547215       76.651821       76.646988
-  C1          50.682521       64.403223       74.198805
-  C2          51.993393       64.651164       74.084521
-  H11         50.303883       63.537608       74.594214
-  H12         49.955450       65.059702       73.899793
-  H21         52.720463       63.994685       74.383532
-  H22         52.372031       65.516779       73.689112
-  C1          30.077840       22.246797       59.754006
-  C2          30.599371       21.013943       59.785634
-  H11         29.071151       22.434702       59.770519
-  H12         30.644623       23.098791       59.710815
-  H21         30.032588       20.161949       59.828825
-  H22         31.606060       20.826038       59.769120
-  C1           9.783127       13.436311       17.658675
-  C2          10.498487       12.305336       17.613106
-  H11          8.759840       13.459141       17.621725
-  H12         10.203015       14.367447       17.734060
-  H21         10.078600       11.374200       17.537720
-  H22         11.521775       12.282506       17.650055
-  C1           9.353180       56.897278       35.092399
-  C2          10.070813       57.602344       34.208767
-  H11          8.577974       56.282372       34.827916
-  H12          9.523068       56.917467       36.102218
-  H21          9.900925       57.582154       33.198948
-  H22         10.846018       58.217250       34.473251
-  C1           8.597927       16.386744       38.202692
-  C2           9.843071       16.711715       37.832650
-  H11          8.370232       15.546188       38.741788
-  H12          7.775353       16.953190       37.975721
-  H21         10.665645       16.145269       38.059621
-  H22         10.070765       17.552271       37.293554
-  C1          71.235390       48.768090       39.194293
-  C2          72.148338       47.934918       38.679249
-  H11         71.066065       48.868802       40.199375
-  H12         70.634651       49.370153       38.623646
-  H21         72.749076       47.332856       39.249897
-  H22         72.317663       47.834206       37.674167
-  C1           1.707082       14.980152       40.607648
-  C2           1.193022       13.756774       40.428735
-  H11          1.153533       15.839737       40.546815
-  H12          2.694236       15.152475       40.819393
-  H21          0.205868       13.584452       40.216990
-  H22          1.746571       12.897189       40.489568
-  C1          41.744490       72.977878       22.255746
-  C2          40.597602       73.580207       22.594522
-  H11         42.530085       72.855218       22.901345
-  H12         41.926284       72.592478       21.324391
-  H21         40.415809       73.965607       23.525877
-  H22         39.812008       73.702866       21.948923
-  C1           4.018437       61.583014       75.997459
-  C2           5.213520       61.683915       76.592872
-  H11          3.634021       60.700068       75.648698
-  H12          3.394812       62.380851       75.843995
-  H21          5.837145       60.886078       76.746337
-  H22          5.597936       62.566861       76.941633
-  C1          77.185779       47.435685       70.227115
-  C2          78.134261       47.947743       71.021533
-  H11         76.548026       46.688935       70.518044
-  H12         77.023496       47.750520       69.266101
-  H21         78.296544       47.632908       71.982547
-  H22         78.772013       48.694493       70.730603
-  C1          67.886928       53.565391       18.883431
-  C2          68.250619       54.777472       18.445813
-  H11         66.914888       53.298940       19.065493
-  H12         68.552197       52.809463       19.070495
-  H21         67.585349       55.533400       18.258749
-  H22         69.222659       55.043924       18.263751
-  C1          36.745375       30.126906       68.613282
-  C2          37.959645       30.538107       68.226781
-  H11         35.877164       30.598983       68.344286
-  H12         36.589359       29.307986       69.208288
-  H21         38.115660       31.357027       67.631775
-  H22         38.827855       30.066031       68.495777
-  C1          30.031294       14.147621       30.810674
-  C2          31.011016       13.242710       30.691500
-  H11         30.193215       15.158945       30.807616
-  H12         29.042987       13.899581       30.914255
-  H21         31.999323       13.490750       30.587919
-  H22         30.849095       12.231386       30.694558
-  C1          16.794125       67.795458       57.969397
-  C2          16.222307       67.996273       56.775404
-  H11         16.440392       68.201833       58.840452
-  H12         17.630181       67.219698       58.105464
-  H21         15.386252       68.572034       56.639337
-  H22         16.576040       67.589898       55.904350
-  C1          66.450388       22.180511       61.877453
-  C2          67.181728       23.253402       61.550390
-  H11         65.528541       22.238992       62.319925
-  H12         66.755357       21.217058       61.710855
-  H21         66.876758       24.216855       61.716988
-  H22         68.103575       23.194921       61.107918
-  C1           3.895195       25.075174       62.467106
-  C2           3.219485       26.222662       62.607133
-  H11          3.446251       24.175824       62.270582
-  H12          4.914095       25.006629       62.545518
-  H21          2.200585       26.291207       62.528722
-  H22          3.668429       27.122013       62.803657
-  C1          50.640164       12.762978       39.560173
-  C2          50.888838       14.068377       39.395813
-  H11         50.211541       12.371627       40.404051
-  H12         50.859034       12.053236       38.854930
-  H21         50.669968       14.778119       40.101055
-  H22         51.317461       14.459728       38.551934
-  C1          55.589764       48.094060       21.756450
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-  H11         55.395196       49.096741       21.832468
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-  H21         53.633558       47.380808       21.619462
-  H22         54.828732       46.160573       21.564887
-  C1          57.459520       34.282991       45.843543
-  C2          56.846495       33.099790       45.974526
-  H11         58.474262       34.386002       45.750311
-  H12         56.961859       35.178000       45.826291
-  H21         57.344156       32.204782       45.991779
-  H22         55.831754       32.996779       46.067758
-  C1          10.253400       51.913840       49.969905
-  C2          11.199522       51.376845       49.189258
-  H11          9.629771       51.359599       50.563965
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-  H21         11.373938       50.369654       49.124849
-  H22         11.823152       51.931086       48.595198
-  C1           3.382905       33.011196       18.270560
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-  H11          4.291950       32.603627       18.508316
-  H12          3.441095       34.001700       18.016555
-  H21          2.178010       31.329593       18.543831
-  H22          1.327155       32.727666       18.052069
-  C1          11.638102        9.528396       43.030297
-  C2          11.889634       10.049488       41.822773
-  H11         11.124937       10.025530       43.764139
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-  H21         11.588635       10.986158       41.538078
-  H22         12.402799        9.552353       41.088932
-  C1          44.281259       47.686892       11.628774
-  C2          43.874065       47.967718       10.384486
-  H11         43.684031       47.241034       12.331293
-  H12         45.221952       47.895876       11.975799
-  H21         42.933372       47.758734       10.037460
-  H22         44.471293       48.413575        9.681967
-  C1          25.508582        3.850226       26.739930
-  C2          25.751064        3.230802       25.577847
-  H11         25.178711        3.365908       27.579944
-  H12         25.633923        4.857023       26.880122
-  H21         25.625724        2.224005       25.437655
-  H22         26.080936        3.715121       24.737832
-  C1          78.839274       73.496762       25.790325
-  C2          79.016321       72.652886       24.765898
-  H11         78.037790       73.452428       26.426455
-  H12         79.491421       74.252897       26.018289
-  H21         78.364174       71.896751       24.537934
-  H22         79.817805       72.697220       24.129768
-  C1          59.793133       12.974603       29.277873
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-  H11         60.567354       12.305668       29.323833
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-  H21         58.470943       11.878566       28.092650
-  H22         57.881717       13.411857       28.564057
-  C1          63.810243       30.481974       61.953660
-  C2          63.837353       31.757129       62.361295
-  H11         62.945121       29.970349       61.756666
-  H12         64.652499       29.918018       61.806819
-  H21         62.995097       32.321085       62.508137
-  H22         64.702475       32.268754       62.558289
-  C1          66.278987       15.977907       70.856468
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-  H11         67.243303       15.985056       71.201498
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-  H22         64.285338       16.498627       71.185790
-  C1          44.783442       17.083909       21.393342
-  C2          45.177943       15.853094       21.743177
-  H11         45.112547       17.564258       20.550752
-  H12         44.121580       17.641741       21.940850
-  H21         45.839805       15.295262       21.195669
-  H22         44.848837       15.372745       22.585767
-  C1           5.527036       30.262819        7.175848
-  C2           6.553646       30.165252        8.029940
-  H11          5.449998       30.998190        6.467118
-  H12          4.738139       29.609743        7.164158
-  H21          7.342544       30.818327        8.041630
-  H22          6.630684       29.429880        8.738670
-  C1          11.620715       29.633348       67.431599
-  C2          10.575185       28.855358       67.124159
-  H11         11.540881       30.635779       67.625924
-  H12         12.582444       29.287144       67.496596
-  H21          9.613456       29.201561       67.059161
-  H22         10.655019       27.852926       66.929834
-  C1          31.259990       34.997736       48.465829
-  C2          30.166825       35.770005       48.504718
-  H11         31.227922       33.974230       48.445546
-  H12         32.214131       35.369840       48.453309
-  H21         29.212684       35.397902       48.517237
-  H22         30.198893       36.793511       48.525000
-  C1          75.069988       27.538186       68.426131
-  C2          75.965497       26.718829       68.991498
-  H11         74.121478       27.248166       68.170745
-  H12         75.263145       28.519325       68.204635
-  H21         75.772340       25.737690       69.212994
-  H22         76.914006       27.008848       69.246884
-  C1           1.460434       47.828474       69.217470
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-  H11          1.310775       47.648778       68.220316
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-  H21          1.844701       49.877866       69.136425
-  H22          1.899721       49.217337       70.711565
-  C1          30.970161       67.933396       13.612688
-  C2          32.129504       68.563539       13.385175
-  H11         30.467278       67.400302       12.897200
-  H12         30.495147       67.934969       14.520082
-  H21         32.604518       68.561965       12.477781
-  H22         32.632387       69.096633       14.100664
-  C1           7.301989       64.177370       56.561084
-  C2           7.861392       64.085861       57.774185
-  H11          6.853283       65.028012       56.208841
-  H12          7.278844       63.403916       55.890087
-  H21          7.884536       64.859315       58.445182
-  H22          8.310098       63.235219       58.126428
-  C1          16.547675       17.143252       78.402737
-  C2          17.659406       17.889022       78.431093
-  H11         15.640847       17.467908       78.750968
-  H12         16.516770       16.189547       78.030588
-  H21         17.690312       18.842727       78.803242
-  H22         18.566234       17.564367       78.082862
-  C1          37.215973       76.096868       66.794271
-  C2          37.228767       76.305839       68.116802
-  H11         36.827323       75.254990       66.359305
-  H12         37.593832       76.762482       66.113694
-  H21         36.850908       75.640225       68.797379
-  H22         37.617417       77.147717       68.551768
-  C1          33.651436        7.550502       38.099534
-  C2          33.290583        8.823148       37.891983
-  H11         33.678080        6.843171       37.359279
-  H12         33.929168        7.184368       39.014856
-  H21         33.012851        9.189282       36.976660
-  H22         33.263938        9.530479       38.632237
-  C1          61.440229       46.076559       79.999705
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-  H11         60.493299       46.466850       79.999735
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-  H21         60.966888       44.044273       79.999569
-  H22         62.644057       44.372143       79.999584
-  C1          21.123083       38.113446       56.826592
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-  H11         20.956757       38.577615       55.928880
-  H12         21.019791       38.741885       57.628714
-  H21         21.546019       36.189668       56.137796
-  H22         21.609053       36.353938       57.837630
-  C1          10.836828        5.388075       17.438268
-  C2          11.023542        6.711205       17.524213
-  H11          9.912259        4.950352       17.387532
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-  H21         10.256465        7.389529       17.545970
-  H22         11.948111        7.148929       17.574949
-  C1          73.674495       27.881726       23.301971
-  C2          73.411565       26.609048       22.979359
-  H11         74.615930       28.229630       23.506099
-  H12         72.954841       28.607314       23.369963
-  H21         74.131219       25.883459       22.911367
-  H22         72.470130       26.261144       22.775231
-  C1          64.554761       53.384535       30.416963
-  C2          63.427075       52.970025       29.825840
-  H11         64.574942       54.073558       31.174489
-  H12         65.485772       53.045149       30.158045
-  H21         62.496064       53.309412       30.084759
-  H22         63.406893       52.281003       29.068315
-  C1           8.789058       56.838742       18.849630
-  C2          10.071176       56.907104       18.469603
-  H11          8.079493       56.296660       18.347963
-  H12          8.417167       57.323160       19.671847
-  H21         10.443066       56.422686       17.647387
-  H22         10.780740       57.449186       18.971270
-  C1          18.936105       21.700420       39.050863
-  C2          18.449272       20.559983       39.556152
-  H11         18.428477       22.589718       39.072440
-  H12         19.854373       21.773070       38.603079
-  H21         17.531005       20.487333       40.003936
-  H22         18.956901       19.670684       39.534575
-  C1          75.369273       27.303807       47.018527
-  C2          76.481183       28.036478       47.159135
-  H11         75.349972       26.283752       47.108628
-  H12         74.450688       27.705862       46.809824
-  H21         77.399768       27.634423       47.367838
-  H22         76.500484       29.056533       47.069034
-  C1          76.424442       67.348977       53.571538
-  C2          76.903514       68.583509       53.373189
-  H11         76.559536       66.823631       54.440310
-  H12         75.885255       66.833007       52.870071
-  H21         77.442701       69.099479       54.074656
-  H22         76.768420       69.108854       52.504417
-  C1          12.410429       17.367652       65.229367
-  C2          11.490397       16.412748       65.415428
-  H11         13.416784       17.181826       65.187863
-  H12         12.180114       18.358930       65.113930
-  H21         11.720712       15.421469       65.530865
-  H22         10.484042       16.598573       65.456932
-  C1          40.437803       28.197151       43.088515
-  C2          39.504808       27.281927       43.379728
-  H11         40.280512       29.206638       43.160624
-  H12         41.382067       27.959648       42.770771
-  H21         38.560544       27.519431       43.697473
-  H22         39.662098       26.272440       43.307619
-  C1          50.583752        9.384702       57.537620
-  C2          49.909086       10.319485       58.218742
-  H11         51.374615        9.595276       56.921830
-  H12         50.361963        8.385647       57.578890
-  H21         50.130874       11.318540       58.177472
-  H22         49.118222       10.108911       58.834533
-  C1          35.297249       27.058100       24.425475
-  C2          35.379700       27.628456       23.216832
-  H11         35.615339       27.511759       25.286879
-  H12         34.909612       26.123352       24.583550
-  H21         35.767337       28.563203       23.058757
-  H22         35.061609       27.174797       22.355428
-  C1           9.057954       59.812220       30.878483
-  C2           9.952214       60.805169       30.963763
-  H11          8.214943       59.760162       31.457815
-  H12          9.146665       59.026735       30.227216
-  H21          9.863503       61.590653       31.615030
-  H22         10.795225       60.857227       30.384430
-  C1          64.264910       45.131375       37.444382
-  C2          62.940588       45.313512       37.521311
-  H11         64.788392       45.157701       36.564452
-  H12         64.858481       44.951418       38.259424
-  H21         62.347017       45.493469       36.706269
-  H22         62.417106       45.287186       38.401241
-  C1          73.238788       71.098449       75.867721
-  C2          73.942590       70.051949       75.417808
-  H11         72.542555       71.031123       76.615873
-  H12         73.341370       72.048488       75.499067
-  H21         73.840007       69.101910       75.786462
-  H22         74.638822       70.119276       74.669656
-  C1          22.247762       21.166930       39.876861
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-  H11         23.005353       21.832992       39.699601
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-  H21         23.222290       19.399536       39.346906
-  H22         21.607849       19.180840       39.862801
-  C1          70.412368       22.135464       62.932053
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-  H11         69.455954       21.912045       63.222497
-  H12         70.965696       21.305440       62.699905
-  H21         70.336921       24.214398       63.095087
-  H22         71.846663       23.607793       62.572495
-  C1          33.850059       52.236067        2.683994
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-  H11         33.662953       53.238330        2.781278
-  H12         33.071802       51.721531        2.261416
-  H21         35.772803       52.172378        3.492225
-  H22         35.181651       50.655579        2.972363
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-  H11         69.437272       29.190691       47.938048
-  H12         68.630366       29.477240       46.459134
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-  H11         44.094740       26.508484       52.339101
-  H12         42.523083       26.134872       51.781693
-  H21         43.350522       28.792640       52.906492
-  H22         41.778865       28.419029       52.349084
-  C1           9.371917       24.191934       26.600410
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-  H11         10.203331       24.554326       27.076253
-  H12          9.529023       23.283987       26.153247
-  H21          8.042874       25.746661       27.013570
-  H22          7.368566       24.476322       26.090564
-  C1          56.252599       47.983714       14.967848
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-  H11         56.414104       47.059999       15.379759
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-  H21         54.167329       48.022180       15.034250
-  H22         54.872332       49.429363       14.368515
-  C1           6.405554        9.071805        3.998137
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-  H11          5.609761        8.515809        4.324612
-  H12          7.050749        8.540368        3.406273
-  H21          5.938901       10.892447        4.904631
-  H22          7.379888       10.917007        3.986292
-  C1          44.591321       55.923366       30.973432
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-  H11         44.523278       56.703713       30.313559
-  H12         43.969464       55.144026       30.739069
-  H21         46.031088       56.701514       32.267957
-  H22         45.477274       55.141826       32.693467
-  C1          76.641808       15.453264       32.115717
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-  H11         76.202758       15.347819       33.035021
-  H12         77.574431       15.032897       32.065623
-  H21         75.124029       16.497007       31.135317
-  H22         76.495702       16.182086       30.165920
-  C1          44.854407       48.087508       67.454874
-  C2          45.138988       48.124530       68.762759
-  H11         44.661593       47.221478       66.943191
-  H12         44.807178       48.922309       66.863368
-  H21         45.186217       47.289728       69.354265
-  H22         45.331802       48.990560       69.274442
-  C1          77.250316       67.186794       67.413320
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-  H11         76.723174       68.052908       67.558137
-  H12         76.650149       66.377570       67.229042
-  H21         79.186965       67.928575       67.644381
-  H22         79.113941       66.253237       67.315286
-  C1          11.305480       57.840073        6.683451
-  C2          10.293221       58.704251        6.829908
-  H11         11.180559       56.870543        6.377820
-  H12         12.284232       58.080677        6.865546
-  H21          9.314469       58.463647        6.647813
-  H22         10.418142       59.673782        7.135538
-  C1          53.147911       33.946128       20.473520
-  C2          53.781973       32.776552       20.625103
-  H11         53.633074       34.840080       20.353229
-  H12         52.127922       34.038703       20.465954
-  H21         54.801961       32.683977       20.632669
-  H22         53.296810       31.882600       20.745395
-  C1          41.221917       18.463562       42.126773
-  C2          40.023606       17.866511       42.104390
-  H11         41.603800       18.932602       42.953315
-  H12         41.850799       18.498129       41.319112
-  H21         39.394724       17.831944       42.912051
-  H22         39.641724       17.397470       41.277848
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-  H11         15.977696       19.426063        4.346003
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-  H21         13.890734       18.135153        4.078971
-  H22         12.988244       19.482849        4.617137
-  C1           2.678233        4.847308       75.450133
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-  H11          3.264051        4.019010       75.309618
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-  H21          4.159044        6.317068       75.414899
-  H22          2.577904        6.922185       75.647758
-  C1          26.082691       13.207121        9.320124
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-  H21         26.211595       13.223264       11.402757
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-  C1          69.058305       37.559153       48.629076
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-  H21         69.385186       38.126564       50.610346
-  H22         70.071221       36.618312       50.192104
-  C1          39.441732       20.516334       74.913757
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-  H11         39.296475       19.788890       74.207549
-  H12         40.314727       20.399758       75.436532
-  H21         37.705968       21.633540       74.608450
-  H22         38.724220       22.244408       75.837432
-  C1          14.076256       21.943959       52.317428
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-  H22         13.570226       23.938624       51.971766
-  C1          25.152465       75.379446        8.076092
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-  H22         26.258202       76.944280        7.249727
-  C1          69.096057       47.203382       63.043033
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-  H21         69.010305       49.281054       62.869368
-  H22         67.629748       48.581869       63.594348
-  C1          19.846404       11.112015       38.962290
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-  H22         18.066535       11.592328       39.939840
-  C1          71.779430       50.619109       27.112542
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-  H22         70.331600       51.196802       28.499732
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-  H21         49.713477       42.793948        4.053659
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-  C1          59.425535       59.209178       72.774669
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-  H21         61.339199       60.041074       72.783516
-  H22         60.244939       60.791552       73.860443
-  C1          21.201455       45.984120        3.833683
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-  H21         22.292954       45.593653        5.568734
-  H22         21.722656       44.194117        4.770953
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-  H22         67.756116       23.744184       15.461092
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-  H21         51.022171       55.383396       18.644628
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-  C1          53.466980        6.897163       51.324757
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-  H21         51.736339        8.059832       51.410322
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-  C1          52.841150       53.083877       77.962746
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-  H11         52.254272       52.513038       78.578149
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-  H21         51.954267        9.774255       27.334509
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-  H21         43.399342       64.135777       59.487395
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-  C1          48.627419       75.441731       61.676719
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-  H22         48.266994       76.449124       63.468224
-  C1          53.932548       78.328880       37.026815
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-  H11         54.423910       79.044460       36.483204
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-  C1          33.875292       68.840401       51.909276
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-  H21         33.714203       70.919797       51.842944
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-  C1          35.108078       26.707981       41.706346
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-  H22         36.854605       26.744431       40.565052
-  C1          65.955878       38.200065       40.425569
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-  H21         67.842397       37.703979       39.684501
-  H22         67.553022       39.384710       39.793127
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-  C1          76.825636        3.768012       10.154756
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-  H12         77.472401        3.366906       10.840185
-  H21         76.087198        3.742969        8.203264
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-  C1          58.831395       16.139398       79.840870
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-  H21         56.907002       16.923153       79.649360
-  H22         58.128492       18.104112       79.832912
-  C1          27.471354       47.411917       18.151065
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-  H11         27.961151       47.852101       18.935502
-  H12         26.650897       47.941407       17.842043
-  H21         28.683825       45.732832       17.896460
-  H22         27.373572       45.822139       16.803000
-  C1          14.201206       62.196489       44.530265
-  C2          14.549076       60.979885       44.092335
-  H11         14.185664       63.028504       43.933177
-  H12         13.923321       62.390668       45.496742
-  H21         14.826961       60.785706       43.125858
-  H22         14.564618       60.147871       44.689423
-  C1          79.109277        4.991419       72.008102
-  C2          79.139615        3.659639       72.143607
-  H11         78.250282        5.545850       72.069239
-  H12         79.942682        5.560332       71.832667
-  H21         78.306209        3.090725       72.319041
-  H22         79.998609        3.105207       72.082470
-  C1          36.393031       47.637687       38.121197
-  C2          37.584979       47.028587       38.086881
-  H11         36.279150       48.655440       38.135819
-  H12         35.501515       47.133705       38.135521
-  H21         38.476495       47.532569       38.072558
-  H22         37.698860       46.010834       38.072260
-  C1          64.430459       76.444430       19.432523
-  C2          64.107608       75.145255       19.461362
-  H11         63.954000       77.131736       18.841253
-  H12         65.179241       76.852967       19.999469
-  H21         63.358826       74.736718       18.894416
-  H22         64.584068       74.457949       20.052632
-  C1           8.109829       46.728631       74.226061
-  C2           9.024451       47.010616       75.162475
-  H11          7.101106       46.825722       74.374570
-  H12          8.347077       46.393689       73.287695
-  H21          8.787203       47.345559       76.100841
-  H22         10.033174       46.913525       75.013966
-  C1           5.251457       10.167018       66.745110
-  C2           6.205026       11.086091       66.942418
-  H11          5.323201        9.419322       66.048829
-  H12          4.375385       10.139485       67.274963
-  H21          7.081098       11.113624       66.412565
-  H22          6.133282       11.833787       67.638699
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-  H11         58.030632       67.657701       73.725544
-  H12         59.692546       67.263995       73.666964
-  H21         58.465223       69.690312       72.394083
-  H22         60.127137       69.296606       72.335503
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-  H11         11.483867       22.034264       27.750512
-  H12         12.651557       21.568917       26.592778
-  H21          9.702889       21.061308       26.345292
-  H22         10.870579       20.595962       25.187559
-  C1           3.261537       55.688316       48.796004
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-  H11          4.167049       56.086157       49.062039
-  H12          3.241692       55.345064       47.831230
-  H21          2.231380       55.966849       50.589166
-  H22          1.306023       55.225756       49.358358
-  C1          69.187746       26.714662       49.633963
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-  H11         68.450437       26.308146       49.050760
-  H12         69.802462       27.351158       49.118210
-  H21         68.718371       25.805510       51.452580
-  H22         70.070395       26.848523       51.520030
-  C1          10.087520        4.018829       78.972791
-  C2          11.195941        4.298369       78.275524
-  H11          9.200071        3.749144       78.538383
-  H12         10.040025        4.052723       79.995336
-  H21         11.243435        4.264475       77.252978
-  H22         12.083389        4.568054       78.709931
-  C1          22.539728       37.151571       69.830063
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-  H11         22.365074       36.150465       69.957681
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-  C1          42.005348       60.890595       72.797418
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-  H11         42.900196       60.404443       72.906540
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-  H21         42.516980       62.730625       73.638107
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-  H11         78.264068        9.007361       17.600236
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-  H11         46.548604       76.466620       40.364467
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-  H11         52.691995       47.616005       11.652366
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-  H11         23.472534       45.386234       74.908237
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-  H21         21.306615       44.503605       75.697495
-  H22         22.120472       43.257803       76.537738
-  C1          11.494731       71.770393       79.094278
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-  H11         11.286638       71.338800       79.999501
-  H12         12.489475       71.979220       78.968271
-  H21          9.567372       71.825665       78.296488
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-  C1          74.147987        2.907457       78.347808
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-  H11         73.940067        2.759511       77.355899
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-  H21         74.230917        4.992398       78.367228
-  H22         74.513678        4.266629       79.888313
-  C1          47.871855       66.645273       63.122520
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-  H11         48.520413       67.091933       62.467637
-  H12         47.351076       67.317636       63.693241
-  H21         48.241144       64.646255       62.651577
-  H22         47.071808       64.871958       63.877181
-  C1          12.044269       33.199876       42.599682
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-  H11         11.195487       33.188308       42.026587
-  H12         12.080085       32.434720       43.279577
-  H21         12.972266       34.885877       41.793171
-  H22         13.856864       34.132289       43.046162
-  C1          69.830719       47.066950       27.107242
-  C2          70.952631       46.336037       27.107285
-  H11         68.891139       46.659282       27.107490
-  H12         69.823976       48.091137       27.106958
-  H21         70.959374       45.311850       27.107569
-  H22         71.892211       46.743705       27.107037
-  C1          22.790805       43.730680       13.517183
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-  H11         21.967944       43.144181       13.350079
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-  H21         24.182473       42.240204       13.959876
-  H22         24.814934       43.826817       14.015071
-  C1          61.371741       47.680421       30.864597
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-  H11         61.476963       47.829978       31.872349
-  H12         60.584572       47.068774       30.629530
-  H21         62.967391       48.839900       30.183608
-  H22         62.075001       48.078696       28.940788
-  C1          33.540035       53.582911       47.957578
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-  H11         34.246515       52.916127       47.633096
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-  H22         31.564014       53.912310       48.541595
-  C1          68.532152       34.613663       68.401509
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-  H11         67.521730       34.684311       68.249656
-  H12         69.063952       34.527053       67.530480
-  H21         68.567783       34.719196       70.485215
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-  H11         22.759811       40.491824        3.275592
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-  H22         23.206302       37.841347        4.613195
-  C1          11.592322       47.034534       71.965141
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-  H22          6.450930       23.346049        8.628312
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-  H21         53.587721       45.395831       39.309135
-  H22         54.144208       45.207261       40.913865
-  C1           9.201392       27.349639       41.619564
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-  C1           9.667388       74.792017       55.236384
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-  H11          8.845069       74.192547       55.120498
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-  H21         10.547194       74.522648       53.363521
-  H22         11.413024       75.570551       54.399200
-  C1           2.973650       24.199255        6.700574
-  C2           3.053531       25.521365        6.504199
-  H11          3.222643       23.743392        7.583295
-  H12          2.657278       23.539930        5.983495
-  H21          3.369903       26.180691        7.221278
-  H22          2.804538       25.977228        5.621478
-  C1          23.008677       20.101769        3.036375
-  C2          22.226672       19.709550        2.022692
-  H11         24.010035       19.893519        3.090405
-  H12         22.666934       20.640852        3.837378
-  H21         22.568416       19.170468        1.221689
-  H22         21.225315       19.917800        1.968662
-  C1          57.160491        1.527237       28.957037
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-  H11         58.178912        1.635566       28.947668
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-  H21         56.607556        3.539208       28.935307
-  H22         55.289690        2.451537       28.959700
-  C1           1.554785        6.448617       23.851405
-  C2           1.030315        7.464796       24.547990
-  H11          1.023170        5.616444       23.579601
-  H12          2.528785        6.423652       23.535646
-  H21          0.056314        7.489761       24.863749
-  H22          1.561930        8.296969       24.819795
-  C1          44.927957       74.712104       12.420648
-  C2          46.104144       74.101024       12.610609
-  H11         44.666441       75.173833       11.544623
-  H12         44.197370       74.765816       13.136442
-  H21         46.834731       74.047312       11.894815
-  H22         46.365660       73.639295       13.486634
-  C1          77.510481       50.544758       16.966785
-  C2          78.199558       50.052220       18.003848
-  H11         77.669795       51.477469       16.574774
-  H12         76.769937       50.027498       16.484043
-  H21         78.940103       50.569480       18.486590
-  H22         78.040245       49.119509       18.395859
-  C1          57.704710       60.269135       30.975365
-  C2          56.631345       61.069519       30.989332
-  H11         57.647761       59.247314       31.015901
-  H12         58.667031       60.615839       30.923048
-  H21         55.669024       60.722814       31.041649
-  H22         56.688294       62.091339       30.948796
-  C1          14.824732       38.731175       31.630336
-  C2          15.334636       37.554487       31.245206
-  H11         13.826868       38.956994       31.582621
-  H12         15.392497       39.497882       32.002905
-  H21         14.766870       36.787781       30.872638
-  H22         16.332500       37.328668       31.292922
-  C1          71.791270       79.332234       32.988593
-  C2          73.037821       78.907256       32.746885
-  H11         71.022338       79.237053       32.318751
-  H12         71.508746       79.785881       33.862315
-  H21         73.320345       78.453610       31.873163
-  H22         73.806753       79.002437       33.416727
-  C1          61.316794       46.035221       48.274950
-  C2          60.609896       47.163018       48.420862
-  H11         61.281374       45.451317       47.434233
-  H12         61.948476       45.667838       48.992593
-  H21         59.978214       47.530401       47.703219
-  H22         60.645317       47.746921       49.261579
-  C1          29.952529       54.169249       37.213378
-  C2          29.529903       55.439615       37.235248
-  H11         29.320263       53.363535       37.221769
-  H12         30.941275       53.903420       37.186541
-  H21         28.541157       55.705444       37.262085
-  H22         30.162168       56.245328       37.226857
-  C1          66.752639       63.996761        7.493520
-  C2          67.894748       63.794697        6.824432
-  H11         66.414514       63.375353        8.234146
-  H12         66.127406       64.788608        7.317264
-  H21         68.519980       63.002850        7.000688
-  H22         68.232873       64.416106        6.083806
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-  H11         27.926313       70.834937       56.167040
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-  H21         30.230316       70.530313       55.335208
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-  C1          33.267786       51.524917       59.153885
-  C2          33.476145       50.897178       57.989646
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-  H12         33.837098       51.366848       59.990486
-  H21         32.906833       51.055248       57.153045
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-  C1          26.712544       51.830014       24.896709
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-  H11         27.241451       52.662747       25.172056
-  H12         25.836605       52.051998       24.414569
-  H21         27.999905       50.357611       25.624011
-  H22         26.595059       49.746862       24.866524
-  C1          38.168254        2.534351        2.948415
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-  H11         37.582256        3.270701        2.544186
-  H12         39.065651        2.425741        2.466870
-  H21         36.901676        1.898745        4.480087
-  H22         38.385070        1.053785        4.402771
-  C1          34.457790       14.692706       28.188880
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-  H11         34.306738       15.550522       27.650048
-  H12         33.657203       14.441243       28.776102
-  H21         36.386592       14.225310       27.544288
-  H22         35.737057       13.116031       28.670343
-  C1          11.276552       42.572648        8.077908
-  C2          11.068979       43.801353        7.587889
-  H11         10.696215       41.763532        7.838025
-  H12         12.031974       42.345363        8.731118
-  H21         10.313557       44.028638        6.934679
-  H22         11.649316       44.610469        7.827772
-  C1          69.795240       64.886410       42.197335
-  C2          69.976054       66.212998       42.217134
-  H11         69.081039       64.405477       42.751973
-  H12         70.356928       64.248379       41.625997
-  H21         69.414366       66.851030       42.788471
-  H22         70.690255       66.693931       41.662496
-  C1          35.779091       11.099334       17.241934
-  C2          34.771022       11.965129       17.077264
-  H11         35.756270       10.134291       16.899626
-  H12         36.652209       11.334087       17.723141
-  H21         33.897904       11.730377       16.596057
-  H22         34.793843       12.930172       17.419573
-  C1          58.570829       11.718035       73.722980
-  C2          59.714673       11.210775       73.246296
-  H11         57.716299       11.166837       73.845300
-  H12         58.460537       12.697104       74.002739
-  H21         59.824965       10.231707       72.966537
-  H22         60.569204       11.761973       73.123976
-  C1          43.273597       18.293554       26.391307
-  C2          43.122547       17.167087       27.099246
-  H11         42.925169       19.205750       26.700336
-  H12         43.749433       18.331521       25.485138
-  H21         42.646710       17.129119       28.005415
-  H22         43.470974       16.254890       26.790217
-  C1          46.940219       13.900108       27.372084
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-  H11         47.957082       13.892964       27.249848
-  H12         46.607475       13.171640       28.010536
-  H21         46.461904       15.500678       26.121634
-  H22         45.112297       14.779354       26.882322
-  C1          71.411222       61.952127       33.820617
-  C2          70.222823       61.870830       34.432187
-  H11         71.769746       62.812057       33.395193
-  H12         72.055103       61.160772       33.730189
-  H21         69.578942       62.662186       34.522616
-  H22         69.864299       61.010901       34.857612
-  C1          30.677222       35.030359        8.459210
-  C2          29.407742       35.048897        8.884647
-  H11         31.167395       34.174928        8.181771
-  H12         31.257844       35.870153        8.377798
-  H21         28.827120       34.209104        8.966059
-  H22         28.917569       35.904328        9.162086
-  C1          13.771801       13.026861       49.354336
-  C2          13.163045       13.160273       50.539469
-  H11         13.295575       13.157267       48.457003
-  H12         14.761506       12.783925       49.252021
-  H21         12.173339       13.403209       50.641784
-  H22         13.639271       13.029867       51.436802
-  C1          62.009981       67.762069       49.473317
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-  H11         62.914125       67.920673       49.019034
-  H12         62.098141       67.407243       50.430046
-  H21         60.745397       68.349524       47.920912
-  H22         59.929413       67.836094       49.331924
-  C1          21.652677       76.279406       12.982049
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-  H11         22.012923       77.235610       13.052053
-  H12         22.287976       75.580970       13.379020
-  H21         19.837109       76.672244       12.031455
-  H22         20.112163       75.017605       12.358422
-  C1          67.927627        6.915116       10.527020
-  C2          68.511242        7.783038       11.363097
-  H11         68.203766        5.931798       10.450624
-  H12         67.159213        7.166350        9.898191
-  H21         69.279656        7.531803       11.991926
-  H22         68.235102        8.766356       11.439493
-  C1          30.058369       30.909205       74.994180
-  C2          29.012246       30.174477       74.595780
-  H11         30.919929       30.505868       75.373703
-  H12         30.079204       31.932279       74.950703
-  H21         28.991411       29.151403       74.639257
-  H22         28.150687       30.577814       74.216256
-  C1          47.071336       11.865702       66.078697
-  C2          47.344844       12.418012       64.889972
-  H11         46.274303       12.141753       66.659678
-  H12         47.637667       11.123784       66.500396
-  H21         46.778513       13.159930       64.468273
-  H22         48.141877       12.141961       64.308991
-  C1          15.616334       65.541434        5.149071
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-  H11         16.305071       65.689798        4.405678
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-  H21         13.933416       66.347021        4.214697
-  H22         13.641093       65.749581        5.788866
-  C1          48.731274       16.555834       22.928333
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-  H11         49.698025       16.261182       23.094389
-  H12         48.061797       15.782249       22.977023
-  H21         49.048315       18.595869       22.625052
-  H22         47.412087       18.116936       22.507686
-  C1          15.069168       27.314220       60.299811
-  C2          16.163113       27.085928       59.562187
-  H11         15.097566       27.705072       61.246084
-  H12         14.118038       27.115931       59.975717
-  H21         17.114243       27.284217       59.886281
-  H22         16.134715       26.695076       58.615914
-  C1          32.500444       21.484586       54.386646
-  C2          32.833424       20.463831       55.186711
-  H11         33.187118       22.100711       53.941818
-  H12         31.532905       21.729458       54.156626
-  H21         33.800963       20.218959       55.416731
-  H22         32.146750       19.847705       55.631539
-  C1          20.227192       65.382021       15.541065
-  C2          20.034240       65.556773       14.227614
-  H11         20.226865       64.463720       15.994637
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-  H21         19.871161       64.785874       13.573303
-  H22         20.034567       66.475074       13.774042
-  C1          64.703514       66.589798       46.655934
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-  H11         65.512790       66.015411       46.402647
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-  H21         65.572575       68.480957       46.505972
-  H22         63.926667       68.501619       46.965270
-  C1          76.386405       24.861667       24.417274
-  C2          77.647855       24.437249       24.564016
-  H11         75.632241       24.274512       24.049185
-  H12         76.076548       25.806814       24.661586
-  H21         77.957713       23.492102       24.319704
-  H22         78.402020       25.024404       24.932105
-  C1          22.198618        1.256760       23.691821
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-  H11         21.289402        1.140838       23.234775
-  H12         22.206572        0.923398       24.660227
-  H21         23.259156        2.122772       22.117172
-  H22         24.176327        1.905332       23.542623
-  C1          37.731673       31.109490       32.400501
-  C2          36.478841       31.505953       32.657698
-  H11         37.981546       30.144514       32.165156
-  H12         38.538552       31.740055       32.418903
-  H21         35.671962       30.875388       32.639295
-  H22         36.228967       32.470929       32.893043
-  C1          21.126006       70.058441       26.076803
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-  H11         20.297908       70.407075       26.568445
-  H12         22.004665       70.332295       26.526209
-  H21         20.187405       69.046595       24.511736
-  H22         21.894161       68.971815       24.469501
-  C1          34.801318       53.762978       74.857811
-  C2          34.134859       54.422195       73.901680
-  H11         34.469808       52.889501       75.277506
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-  H21         33.241197       54.104763       73.514888
-  H22         34.466370       55.295672       73.481986
-  C1          55.419474       36.869759       69.103591
-  C2          56.407416       37.529129       68.485429
-  H11         54.771728       36.240507       68.620403
-  H12         55.233901       36.942839       70.108194
-  H21         56.592989       37.456049       67.480827
-  H22         57.055162       38.158381       68.968618
-  C1          36.146191       47.122369       60.848737
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-  H11         37.111858       47.450405       60.942995
-  H12         35.463044       47.759023       61.269432
-  H21         36.494398       45.342026       59.817539
-  H22         34.845584       45.650645       60.143976
-  C1          60.540233       74.096131       62.084741
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-  H11         59.943291       73.264564       62.050679
-  H12         61.539538       73.872470       62.103968
-  H21         59.063908       75.570817       62.083101
-  H22         60.660156       76.178723       62.136390
-  C1          10.690145       70.167127       69.134092
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-  H11         10.504060       69.895595       68.164223
-  H12          9.899552       70.645505       69.575818
-  H21         12.638638       69.443522       69.318508
-  H22         12.034130       70.193432       70.730102
-  C1           9.428849       73.371865       40.258859
-  C2           8.227287       73.812337       40.652754
-  H11         10.052132       73.904427       39.644937
-  H12          9.819073       72.467770       40.540533
-  H21          7.837063       74.716432       40.371079
-  H22          7.604004       73.279775       41.266675
-  C1          77.490440       34.522666        3.483180
-  C2          78.472932       35.282610        2.983063
-  H11         76.562709       34.445974        3.056052
-  H12         77.589448       33.958353        4.332150
-  H21         78.373923       35.846924        2.134093
-  H22         79.400662       35.359302        3.410190
-  C1          19.833575       23.411118       49.525260
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-  H11         20.237299       22.474000       49.436835
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-  H21         17.812918       22.899525       49.622495
-  H22         18.114747       24.579063       49.714397
-  C1          59.690153       47.075360        8.259546
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-  H11         60.699117       47.029363        8.089610
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-  H21         59.654903       48.619923        9.662157
-  H22         58.114755       47.984153        9.282508
-  C1          52.952445       75.818161       12.673797
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-  H11         53.700508       75.119205       12.703204
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-  H21         53.631054       76.970598       11.072043
-  H22         52.166705       77.521404       11.759569
-  C1          30.931247       66.950108       54.368791
-  C2          32.025247       66.863916       55.136031
-  H11         30.363548       66.140529       54.101765
-  H12         30.576167       67.832390       53.988659
-  H21         32.380327       65.981634       55.516163
-  H22         32.592946       67.673495       55.403057
-  C1           3.732580       73.231362        8.976762
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-  H11          4.699491       73.406611        9.265506
-  H12          3.551835       72.247965        8.754804
-  H21          2.981284       75.172857        9.119543
-  H22          1.833628       74.014211        8.608841
-  C1          49.544278       32.668792       72.288662
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-  H11         49.093986       32.102680       71.563569
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-  H21         51.533016       32.140926       71.941508
-  H22         51.317619       33.255650       73.218767
-  C1          22.671764       31.301017       59.036078
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-  H11         22.386267       32.270538       59.201986
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-  H21         20.888823       30.554760       58.249657
-  H22         22.144973       29.400774       58.353579
-  C1          67.042687       45.887331       30.166968
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-  H11         67.572728       45.988245       31.037529
-  H12         67.270311       46.605221       29.472832
-  H21         65.916813       44.198709       30.651944
-  H22         65.614397       44.815685       29.087246
-  C1          60.735125       23.963765       70.162101
-  C2          60.680633       23.466024       71.403957
-  H11         60.366344       24.884314       69.905987
-  H12         61.149870       23.463056       69.370721
-  H21         60.265889       23.966732       72.195336
-  H22         61.049414       22.545475       71.660071
-  C1          68.727749       29.034965       57.504102
-  C2          67.602547       28.652698       56.887082
-  H11         69.544838       28.427606       57.615830
-  H12         68.859756       29.964763       57.912824
-  H21         67.470539       27.722901       56.478359
-  H22         66.785457       29.260057       56.775354
-  C1          30.881532       35.633947       62.215228
-  C2          31.392056       34.431406       61.921660
-  H11         30.119260       36.068170       61.686650
-  H12         31.213182       36.214055       62.991428
-  H21         31.060406       33.851298       61.145460
-  H22         32.154328       33.997182       62.450238
-  C1          23.182664       63.698474        7.601970
-  C2          23.413913       62.502318        7.046401
-  H11         23.923845       64.366219        7.833853
-  H12         22.246425       64.039674        7.838705
-  H21         24.350152       62.161118        6.809666
-  H22         22.672731       61.834573        6.814517
-  C1          31.141520        5.994576       13.267531
-  C2          31.308669        4.679239       13.454275
-  H11         30.223532        6.440656       13.182011
-  H12         31.918521        6.657969       13.195536
-  H21         30.531669        4.015846       13.526270
-  H22         32.226657        4.233159       13.539795
-  C1          24.600219       31.681400       37.911613
-  C2          25.280935       31.401477       39.030178
-  H11         24.996338       31.589619       36.971576
-  H12         23.629921       32.009293       37.908150
-  H21         26.251233       31.073584       39.033641
-  H22         24.884816       31.493258       39.970215
-  C1          19.773143       36.412800       76.029478
-  C2          19.487679       37.016326       77.190162
-  H11         19.785563       36.899125       75.128180
-  H12         20.001511       35.417405       75.951749
-  H21         19.259311       38.011721       77.267890
-  H22         19.475259       36.530000       78.091459
-  C1          53.245462       18.158635       44.178883
-  C2          53.540466       17.747727       42.939105
-  H11         53.093729       19.140627       44.427222
-  H12         53.148363       17.523240       44.976284
-  H21         53.637565       18.383121       42.141704
-  H22         53.692199       16.765735       42.690766
-  C1           2.499825       76.815059        5.731523
-  C2           1.279040       76.280514        5.861395
-  H11          3.358310       76.258252        5.687099
-  H12          2.671060       77.822750        5.666401
-  H21          1.107805       75.272823        5.926517
-  H22          0.420555       76.837320        5.905820
-  C1          13.115660       11.948933       65.389069
-  C2          13.984644       11.279373       64.621294
-  H11         13.379849       12.741049       65.982162
-  H12         12.118492       11.721584       65.443586
-  H21         14.981812       11.506722       64.566777
-  H22         13.720455       10.487257       64.028200
-  C1          14.854171        1.394216       59.434308
-  C2          14.648523        2.622320       58.941974
-  H11         14.310351        0.996747       60.205854
-  H12         15.571451        0.755791       59.078041
-  H21         13.931243        3.260744       59.298241
-  H22         15.192343        3.019789       58.170429
-  C1          68.029582       33.712105       17.204217
-  C2          66.959941       33.060944       17.678325
-  H11         68.005806       34.304130       16.368786
-  H12         68.955590       33.669329       17.639743
-  H21         66.033933       33.103721       17.242799
-  H22         66.983717       32.468920       18.513756
-  C1          23.012624        8.859320       31.382434
-  C2          23.671753        7.695446       31.444609
-  H11         22.737063        9.305968       30.502902
-  H12         22.732215        9.394390       32.209522
-  H21         23.952162        7.160376       30.617521
-  H22         23.947313        7.248799       32.324141
-  C1          30.517173       46.947424       47.356341
-  C2          29.713705       47.357040       48.346075
-  H11         31.532754       47.079969       47.361937
-  H12         30.179311       46.469372       46.515913
-  H21         30.051568       47.835093       49.186503
-  H22         28.698124       47.224495       48.340479
-  C1          26.268930       39.797994       13.406748
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-  H11         25.945699       39.738245       12.436719
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-  H21         25.854111       37.847311       14.020748
-  H22         26.542478       38.832008       15.236031
-  C1          63.359236       49.560777       47.142789
-  C2          64.168989       49.799563       46.103461
-  H11         63.548490       49.891000       48.093651
-  H12         62.486963       49.029141       47.068589
-  H21         65.041263       50.331200       46.177660
-  H22         63.979735       49.469340       45.152598
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-  H11         62.161766       21.520255       18.667639
-  H12         61.600587       22.986485       17.992625
-  H21         63.351386       21.008153       16.566277
-  H22         62.790207       22.474382       15.891263
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-  H11         74.899191       58.653539       72.983891
-  H12         76.106241       58.806095       71.783828
-  H21         76.616736       57.986882       74.626686
-  H22         77.823785       58.139438       73.426622
-  C1           4.053771       23.321514       15.836901
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-  H11          4.183735       24.322255       16.011922
-  H12          4.923564       22.841095       15.588585
-  H21          1.998715       23.185066       16.172114
-  H22          2.738545       21.703907       15.748777
-  C1          66.086741       30.936688       66.398294
-  C2          66.854766       29.839964       66.414276
-  H11         65.111679       30.938763       66.084838
-  H12         66.413981       31.859691       66.698268
-  H21         66.527526       28.916962       66.114302
-  H22         67.829827       29.837890       66.727732
-  C1          24.883864       68.219121       61.367549
-  C2          24.754618       69.219350       62.248320
-  H11         25.664223       67.555828       61.376800
-  H12         24.212523       68.038731       60.615376
-  H21         25.425959       69.399741       63.000493
-  H22         23.974259       69.882644       62.239069
-  C1          55.680577       74.202534       47.300013
-  C2          55.570044       72.889116       47.064139
-  H11         54.889666       74.797456       47.563701
-  H12         56.564722       74.715468       47.235283
-  H21         54.685899       72.376182       47.128870
-  H22         56.360955       72.294194       46.800452
-  C1          32.667326       32.466980       22.683367
-  C2          31.605104       33.058062       22.121916
-  H11         32.714553       31.463879       22.884764
-  H12         33.516073       32.971509       22.955549
-  H21         30.756357       32.553533       21.849734
-  H22         31.557876       34.061164       21.920519
-  C1          44.593664       24.322693       22.123717
-  C2          45.321894       23.353038       21.555939
-  H11         44.840848       25.315526       22.076969
-  H12         43.732225       24.147754       22.649381
-  H21         46.183334       23.527978       21.030275
-  H22         45.074711       22.360205       21.602687
-  C1          44.598888       51.866619       76.032137
-  C2          44.508506       50.531711       76.084800
-  H11         44.910659       52.443011       76.819268
-  H12         44.363353       52.416209       75.200585
-  H21         44.744040       49.982121       76.916351
-  H22         44.196735       49.955319       75.297669
-  C1          56.843872       65.215295       77.830215
-  C2          55.575245       65.630005       77.937550
-  H11         57.650833       65.841923       77.902014
-  H12         57.106987       64.238862       77.667880
-  H21         55.312130       66.606438       78.099885
-  H22         54.768284       65.003377       77.865750
-  C1           1.003150       16.004251       68.915754
-  C2           1.780707       16.369062       69.943003
-  H11          1.335289       15.438686       68.129101
-  H12          0.015149       16.262102       68.835934
-  H21          2.768708       16.111211       70.022824
-  H22          1.448568       16.934627       70.729656
-  C1          29.466611       29.860128       61.137371
-  C2          28.738964       29.376038       60.122922
-  H11         30.322402       30.407662       61.007632
-  H12         29.224584       29.720919       62.122789
-  H21         28.980991       29.515246       59.137505
-  H22         27.883173       28.828504       60.252661
-  C1          35.125302       71.432115       15.095085
-  C2          36.035548       71.988680       14.286006
-  H11         34.281767       70.960345       14.756135
-  H12         35.201052       71.434427       16.116487
-  H21         35.959797       71.986367       13.264605
-  H22         36.879082       72.460449       14.624957
-  C1          33.354485        8.182562       54.111860
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-  H11         34.169948        8.074019       54.721976
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-  H21         33.873969        6.828808       52.611286
-  H22         32.378468        7.615642       52.356802
-  C1          66.866871       39.192719       55.877865
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-  H11         66.795906       38.334720       56.432668
-  H12         67.697463       39.748380       56.102280
-  H21         65.135704       38.995494       54.729648
-  H22         66.037261       40.409153       54.399260
-  C1          20.042256       73.979391       47.648256
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-  H11         20.669171       73.170837       47.695383
-  H12         20.001991       74.507809       48.524702
-  H21         19.387017       73.783088       45.676870
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-  C1          37.390067       63.520883       28.094280
-  C2          37.135465       63.059835       29.325350
-  H11         36.802448       63.314431       27.281208
-  H12         38.192440       64.116223       27.868956
-  H21         36.333092       62.464495       29.550675
-  H22         37.723083       63.266287       30.138423
-  C1          10.689424       19.371851       18.653991
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-  H11         10.332538       20.199316       19.140752
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-  H22         10.312503       17.447611       17.940220
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-  H11         17.773533       43.125432       10.950513
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-  C1          40.523356       66.820996       33.020524
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-  H11         40.040759       67.717807       32.911737
-  H12         39.899732       66.014741       32.920277
-  H21         42.458460       67.519893       33.368592
-  H22         42.317434       65.816828       33.377132
-  C1          64.414366       65.907105       25.045773
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-  H21         62.383500       65.989223       25.518085
-  H22         62.909755       64.464177       24.954451
-  C1          26.378153       64.742997       14.478407
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-  H21         24.462615       65.570561       14.469109
-  H22         24.486739       63.861843       14.459533
-  C1          77.554360       34.757262       52.696731
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-  H22         76.263484       36.375012       52.430723
-  C1          61.231254       49.619958       26.341357
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-  H11         61.446424       48.667512       26.650472
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-  H22         59.770075       51.019577       25.831200
-  C1          43.312559       59.658391       45.663881
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-  H11         43.274109       58.646740       45.819085
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-  H21         41.267338       60.068019       45.604600
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-  H11          2.405323       47.794658       27.212227
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-  C1          39.859387       42.060831       18.536824
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-  H22         40.959511       42.844560       20.127337
-  C1          28.639358       42.358118       53.904464
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-  H22         30.251577       41.033382       53.896570
-  C1          62.128447        4.663865       22.447332
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-  C1          48.128009        8.095819       43.506441
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-  H22         48.477155        6.047648       43.313231
-  C1          19.068171       67.271215       10.471095
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-  H11         18.154951       67.720683       10.585165
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-  H21         20.283653       68.967167       10.495314
-  H22         21.136103       67.497901       10.308286
-  C1          36.203646       73.982747       39.777089
-  C2          36.713202       72.882256       39.209468
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-  H12         36.210510       74.152036       40.787187
-  H21         36.706337       72.712966       38.199371
-  H22         37.149873       72.123292       39.740783
-  C1          46.263194       47.087380       34.504619
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-  H11         46.088172       47.980246       34.034340
-  H12         46.759936       46.413467       33.914625
-  H21         45.385037       47.501714       36.351617
-  H22         46.056801       45.934935       36.231903
-  C1          77.014402       35.906448       72.496005
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-  H11         77.128346       34.928448       72.778026
-  H12         77.873186       36.455629       72.595476
-  H21         75.002402       35.865654       71.944255
-  H22         75.747242       37.392836       71.761706
-  C1          32.296041       52.909747       54.473549
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-  H11         31.913164       53.605630       55.120198
-  H12         32.960914       52.270652       54.919089
-  H21         31.296850       53.481518       52.733166
-  H22         32.344600       52.146539       52.532057
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-  H21         57.232620       18.306535       75.197343
-  H22         58.805311       17.642279       75.273513
-  C1          54.871492        2.017313       68.204354
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-  H11         53.861088        2.103649       68.347997
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-  H22         56.790117        2.257561       68.988825
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-  H22         69.457677       47.640593        4.272798
-  C1          73.986141       29.254892        9.674536
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-  H12         74.759093       29.916595        9.791570
-  H21         73.388619       27.291983        9.294807
-  H22         75.082499       27.517834        9.307293
-  C1          44.608074       16.611506       18.023279
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-  H21         43.036399       17.400797       16.900294
-  H22         42.545103       16.616465       18.336903
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-  H12         50.835723       17.747454        8.650928
-  H21         53.166583       19.635400        8.523221
-  H22         52.997409       18.232401        7.562302
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-  H12         49.036027       60.652471       15.767400
-  H21         46.204113       61.543270       16.214946
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-  C1          31.773388       33.631856       45.274402
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-  H12         31.614113       32.651080       45.025981
-  H21         33.125061       35.096088       45.893466
-  H22         33.812290       33.542326       45.709255
-  C1          22.101788       24.605040       59.235690
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-  H12         21.549334       25.400315       58.902019
-  H21         22.121018       22.626055       59.897114
-  H22         20.566342       23.218156       59.506231
-  C1          51.790070       36.887945       37.180825
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-  H11         51.689066       37.353122       36.273956
-  H12         52.485494       36.136084       37.171125
-  H21         50.389932       37.979683       38.277163
-  H22         51.186361       36.762645       39.174333
-  C1          20.462173       32.497314       65.003100
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-  H11         19.913107       33.108830       65.614310
-  H12         21.334500       32.928097       64.682983
-  H21         19.206603       30.830833       64.978110
-  H22         20.627997       30.650100       64.046782
-  C1          42.668852       56.602125       49.969173
-  C2          41.378624       56.573096       50.326092
-  H11         43.171415       55.789088       49.601200
-  H12         43.254583       57.439648       50.036089
-  H21         40.792893       55.735573       50.259177
-  H22         40.876061       57.386133       50.694066
-  C1          13.554478        2.777278       45.851737
-  C2          14.520004        2.175792       45.145413
-  H11         13.487114        2.727587       46.872519
-  H12         12.807429        3.334317       45.426732
-  H21         15.267053        1.618753       45.570418
-  H22         14.587368        2.225484       44.124631
-  C1          46.059273       11.528632       18.915601
-  C2          47.355161       11.657501       18.604173
-  H11         45.467515       12.312648       19.205680
-  H12         45.557961       10.635917       18.888210
-  H21         47.856473       12.550216       18.631565
-  H22         47.946919       10.873485       18.314095
-  C1          63.976635        9.001674       21.043480
-  C2          64.508774        8.161439       21.940003
-  H11         64.353247        9.934410       20.850681
-  H12         63.151169        8.777670       20.480070
-  H21         65.334240        8.385444       22.503413
-  H22         64.132162        7.228703       22.132801
-  C1          13.111751        4.200558       36.112519
-  C2          13.598627        5.308189       35.538911
-  H11         13.651530        3.336958       36.221324
-  H12         12.161298        4.129881       36.487548
-  H21         14.549081        5.378865       35.163882
-  H22         13.058849        6.171789       35.430106
-  C1          48.500810       44.092272       50.399969
-  C2          47.918495       44.552562       49.285536
-  H11         48.065704       43.404470       51.021753
-  H12         49.427094       44.391822       50.718200
-  H21         46.992211       44.253011       48.967305
-  H22         48.353602       45.240364       48.663752
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-  C2          57.824212       69.212929       40.394862
-  H11         59.414672       68.041969       39.721419
-  H12         59.216235       69.509724       38.868945
-  H21         57.481070       68.608707       41.147307
-  H22         57.282632       70.076463       40.294833
-  C1          48.174172       28.120624       79.997315
-  C2          46.890916       28.502952       79.995898
-  H11         48.471404       27.140493       79.996762
-  H12         48.959353       28.778265       79.999064
-  H21         46.105735       27.845311       79.994149
-  H22         46.593683       29.483082       79.996451
-  C1          63.370510       44.336358       24.882139
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-  H11         64.063924       45.076476       25.024990
-  H12         62.407224       44.657349       25.016484
-  H21         64.653742       42.757370       24.419163
-  H22         62.997043       42.338243       24.410658
-  C1          51.084260       51.988649       72.708668
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-  H11         51.809125       52.423669       72.130453
-  H12         50.765467       51.087078       72.341866
-  H21         50.921637       53.443339       74.195835
-  H22         49.877979       52.106748       74.407248
-  C1          31.575036       46.475325       61.018152
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-  H11         30.660264       46.865365       61.263235
-  H12         32.232664       47.180473       60.672761
-  H21         31.222262       44.471777       61.482461
-  H22         32.794662       44.786884       60.891987
-  C1          54.218953       71.745131       55.204777
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-  H11         54.926437       72.485136       55.175422
-  H12         53.260718       72.103732       55.157924
-  H21         55.474465       70.084076       55.341979
-  H22         53.808746       69.702672       55.324481
-  C1          16.408973       74.205296       66.789568
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-  H11         17.405721       74.024756       66.940907
-  H12         15.869803       73.353697       66.607692
-  H21         16.405663       76.280547       67.007647
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-  H11         24.584369        2.554943       78.097953
-  H12         26.113537        3.291886       78.295324
-  H21         25.582175        0.894100       76.568525
-  H22         27.111342        1.631042       76.765896
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-  H11         26.716014       66.755693       58.132098
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-  H22         25.964009       69.604483       57.555518
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-  C2          35.865780       45.476303       66.193038
-  H11         35.012657       45.269050       68.086043
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-  H21         36.842958       45.281229       66.429837
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-  C1          59.591548        6.757295       20.344253
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-  H12         60.520534        7.144609       20.533930
-  H21         57.591966        7.123345       19.873172
-  H22         58.546899        8.533428       20.015167
-  C1          26.487850       17.918298        4.178703
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-  H11         27.131126       18.006420        4.970810
-  H12         25.661675       17.352344        4.393495
-  H21         27.530860       19.050743        2.770181
-  H22         26.061409       18.396667        2.192866
-  C1          42.028764       70.816569       31.148264
-  C2          43.265948       71.328709       31.151305
-  H11         41.190580       71.363629       31.365466
-  H12         41.823394       69.837524       30.928497
-  H21         43.471317       72.307754       31.371073
-  H22         44.104132       70.781649       30.934103
-  C1          37.059299        4.753839       26.268798
-  C2          37.731943        5.771825       26.820319
-  H11         37.253746        3.769967       26.476620
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-  H21         38.493760        5.646615       27.493343
-  H22         37.537495        6.755697       26.612497
-  C1          71.050078        6.761111       70.566550
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-  H11         70.814702        7.206236       69.674661
-  H12         70.300251        6.164044       70.927486
-  H21         72.967911        7.538312       70.835085
-  H22         72.453460        6.496121       72.087910
-  C1          25.649333       32.197657       61.872586
-  C2          26.863969       32.761067       61.860376
-  H11         24.777984       32.734816       61.907452
-  H12         25.496147       31.185266       61.848019
-  H21         27.017155       33.773457       61.884943
-  H22         27.735317       32.223907       61.825510
-  C1          56.879206       60.625940       23.453098
-  C2          56.580506       61.929919       23.510880
-  H11         57.834841       60.262323       23.512660
-  H12         56.175522       59.889664       23.344798
-  H21         57.284191       62.666196       23.619180
-  H22         55.624871       62.293537       23.451318
-  C1          24.712704       31.459918       54.840984
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-  H11         24.380705       30.497907       54.956376
-  H12         24.929363       31.695889       53.868163
-  H21         24.632787       32.084704       56.830328
-  H22         25.181445       33.282685       55.742115
-  C1          73.267178       53.122045       63.561818
-  C2          72.756271       53.862847       62.570300
-  H11         73.985336       53.461777       64.208219
-  H12         72.979964       52.157453       63.751753
-  H21         73.043485       54.827439       62.380366
-  H22         72.038113       53.523115       61.923899
-  C1          24.944605       18.222727       33.096472
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-  H11         25.004241       19.202266       32.803299
-  H12         25.541399       17.600976       32.543058
-  H21         23.569581       18.420302       34.653555
-  H22         24.106738       16.819012       34.393314
-  C1          55.102301       25.048407       43.693413
-  C2          54.192180       24.140564       44.068145
-  H11         55.407793       25.174937       42.724048
-  H12         55.564486       25.687633       44.346696
-  H21         53.729995       23.501337       43.414863
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-  H11         59.143249       74.900860       76.645621
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-  H21         59.979937       76.191423       74.714930
-  H22         61.064633       74.925570       74.338841
-  C1          24.811958       33.179389       31.145940
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-  H11         24.952392       32.259005       30.719120
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-  H21         26.579122       34.106564       30.536257
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-  C1          60.749975       68.036921       11.556427
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-  H11         61.184299       67.109803       11.585036
-  H12         59.878529       68.055600       11.018619
-  H21         62.139650       69.095243       12.697915
-  H22         60.833880       70.041039       12.131498
-  C1          73.609923        9.708779        6.346226
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-  H22         71.994105       10.603351        5.375088
-  C1           1.883620       77.751591       77.114225
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-  H11          1.009013       77.442009       77.548075
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-  C1          68.936563       37.541627       42.796755
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-  H11         69.026973       37.431084       41.782551
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-  H21         68.273921       39.519214       42.862270
-  H22         68.437661       38.784875       44.396652
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-  H21         46.304616        0.511380       70.245280
-  H22         45.238498        1.843291       70.146282
-  C1          22.066245       74.968498       69.280454
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-  H21         22.058012       72.947558       69.800043
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-  C1          67.012838       65.704133       35.736100
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-  H22         66.056591       63.897229       35.317859
-  C1          19.560556       68.617122       79.401832
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-  C1          75.394577       40.317215       36.091280
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-  C1          12.681412       46.017897       39.692229
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-  H22         14.449846       46.963152       39.114846
-  C1          74.097184       33.226811       17.810559
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-  H22         73.008138       31.518555       18.310634
-  C1          48.699955       28.560107       13.358863
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-  C1          37.425612       43.331546       72.986081
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-  H21         16.527807       45.751994       54.794260
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-  H21          9.746805       25.420623       32.015619
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-  C1          45.023149       64.296830       24.670468
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-  C1          61.102464       39.384191       40.736061
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-  H21         19.777748       55.605545       15.264311
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-  H21         77.104745       56.377624       18.902317
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-  C1          51.699575       36.106177       21.337824
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-  H21         50.804695       35.614837       19.517930
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-  C1          25.842304       63.898079       57.561157
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-  H21         25.962602       64.558851       55.585519
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-  H11         73.883146       68.567744       53.679412
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-  H22         72.428148       67.668913       51.211894
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-  H21         21.722257        2.935426       73.383698
-  H22         22.699522        1.533648       73.364527
-  C1          71.455027       57.538305       33.792540
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-  H11         70.974006       56.694776       34.118242
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-  H22         72.801254       59.074859       34.217873
-  C1          15.491143        4.717339       71.099137
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-  H12         15.543331        3.852886       71.645948
-  H21         14.343692        5.969305       69.886630
-  H22         13.524222        4.567263       70.418742
-  C1           1.508222       65.535484       59.360273
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-  H11          1.342095       64.924953       60.165666
-  H12          2.162501       65.135411       58.681403
-  H21          0.275213       67.133678       59.889142
-  H22          1.095618       67.344135       58.404879
-  C1          43.866304       62.306281       42.355832
-  C2          42.867291       62.823074       43.082342
-  H11         43.733838       61.888204       41.430268
-  H12         44.841429       62.288448       42.668590
-  H21         41.892166       62.840907       42.769584
-  H22         42.999757       63.241152       44.007906
-  C1          51.113702       19.467180       39.091473
-  C2          50.101173       19.488793       39.967395
-  H11         51.738831       20.262498       38.931203
-  H12         51.342631       18.653631       38.512912
-  H21         49.872243       20.302342       40.545957
-  H22         49.476043       18.693475       40.127665
-  C1          47.805316       12.238564       71.212716
-  C2          46.587749       12.747664       71.439144
-  H11         48.635715       12.814044       71.044600
-  H12         48.001922       11.233663       71.189841
-  H21         46.391142       13.752565       71.462018
-  H22         45.757349       12.172183       71.607259
-  C1          14.229258        5.007535       11.088700
-  C2          13.014338        4.498258       11.328545
-  H11         14.383051        5.943991       10.703470
-  H12         15.100241        4.500649       11.271623
-  H21         12.143355        5.005144       11.145622
-  H22         12.860545        3.561802       11.713775
-  C1          63.872246       61.235796        1.519826
-  C2          64.322917       61.859159        2.615835
-  H11         62.915902       61.334818        1.166831
-  H12         64.448452       60.610973        0.948349
-  H21         63.746711       62.483982        3.187312
-  H22         65.279261       61.760137        2.968830
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-  H11         19.603802       22.451929       23.623257
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-  H21         19.283796       24.610690       22.469778
-  H22         20.693259       25.220268       23.219594
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-  H11         21.196758       17.329355        6.018790
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-  H11          3.571353       39.176961       42.465662
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-  H11         69.945914       67.757537       73.325011
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-  H21         70.383433       69.800508       72.010472
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-  H11         32.446288        3.619917       31.599208
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-  C1          62.104303       67.448721        0.810214
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-  H21         34.475364       23.771791       52.614173
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-  C1          10.907939       49.901565        8.146029
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-  H12         11.577148       50.385666        7.540381
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-  C1          22.987075       72.321917        6.562767
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-  H11         23.150440       73.326132        6.445011
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-  H21         74.661060       22.852721       65.114831
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-  H22         38.930946       67.821552        9.485042
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-  H22          4.501709       65.483705       15.864777
-  C1          63.976619       51.770086       50.292570
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-  C1          30.558259       51.596438        6.433048
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-  H21         29.253110       50.448783        5.278184
-  H22         28.574743       51.904256        5.862829
-  C1          60.252707        4.485059       17.337557
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-  H11         59.581618        3.726798       17.183658
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-  H22         61.636602        5.381337       18.616525
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-  H11         51.501057       57.223792       31.841366
-  H12         51.530048       58.838599       32.399891
-  H21         49.054893       57.370305       31.544741
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-  H11         43.669626       38.348505       68.973495
-  H12         43.351395       39.325716       67.608145
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-  H11         62.713984       29.986896       55.390203
-  H12         61.541206       29.890656       54.150960
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-  H22         62.160900       27.535600       53.747398
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-  H21         76.682103       11.785279       23.405102
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-  H12         69.231725       51.128460       78.275311
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-  H11         17.133939       60.048491       58.059085
-  H12         16.137669       59.325964       56.873422
-  H21         15.432633       59.567556       59.781707
-  H22         14.436363       58.845029       58.596044
-  C1           4.359713        2.032383       71.946451
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-  H11          4.885489        2.770451       71.469146
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-  H21         29.047918       11.561226        9.549839
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-  H21         73.644896       65.885436        5.402614
-  H22         73.378770       65.579639        3.742476
-  C1          43.887497        7.236466       70.138384
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-  H21         44.384299        8.262386       71.886214
-  H22         43.346221        6.926912       72.129723
-  C1          69.904799       10.670750       24.495011
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-  H22         71.259562       12.252747       24.367980
-  C1          61.279231       33.215938       42.441044
-  C2          61.350993       34.196568       43.349965
-  H11         60.401748       32.904541       42.014361
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-  H21         60.534040       34.712322       43.689948
-  H22         62.228477       34.507965       43.776647
-  C1          77.078552       22.007808        0.769677
-  C2          77.299364       22.445641        2.015656
-  H11         77.257961       21.045227        0.469253
-  H12         76.712889       22.601080        0.019128
-  H21         77.665026       21.852369        2.766205
-  H22         77.119954       23.408222        2.316080
-  C1          17.167773       29.206659       49.266131
-  C2          16.874557       27.977714       48.822691
-  H11         16.458901       29.885250       49.559423
-  H12         18.123968       29.564673       49.346877
-  H21         15.918362       27.619700       48.741946
-  H22         17.583429       27.299124       48.529400
-  C1          56.285388       75.760036       65.541539
-  C2          57.491725       76.294983       65.768486
-  H11         55.410888       76.288438       65.612560
-  H12         56.142355       74.780410       65.279089
-  H21         57.634758       77.274608       66.030935
-  H22         58.366225       75.766581       65.697464
-  C1          29.619152       53.639119       26.019953
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-  H11         29.799618       54.601550       25.719683
-  H12         28.982237       53.580887       26.819923
-  H21         30.797211       52.625379       24.627565
-  H22         29.979830       51.604715       25.727805
-  C1          44.166313       35.927792       16.172669
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-  H11         45.037044       36.326784       16.535485
-  H12         44.109776       34.912125       16.291953
-  H21         43.257581       37.674556       15.481832
-  H22         42.330313       36.259897       15.238300
-  C1          19.248037        5.826676       52.400722
-  C2          18.906843        4.532151       52.427409
-  H11         19.229538        6.432688       53.226199
-  H12         19.554331        6.312584       51.552736
-  H21         18.600549        4.046243       53.275396
-  H22         18.925342        3.926139       51.601933
-  C1          19.736178       23.573457       34.091039
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-  H11         19.318947       24.504526       34.001415
-  H12         19.055225       22.850865       34.342369
-  H21         21.719085       24.048890       33.648001
-  H22         21.455363       22.395229       33.988955
-  C1          63.428703       19.567905       24.366196
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-  H11         63.564803       18.571226       24.558843
-  H12         62.643726       19.751147       23.734344
-  H21         64.982958       20.349031       25.518746
-  H22         64.061881       21.528952       24.694247
-  C1          12.645605       26.360708       29.366021
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-  H11         12.519317       26.416030       28.351134
-  H12         12.509424       25.415657       29.736612
-  H21         13.092952       28.360575       29.759273
-  H22         13.083060       27.360202       31.144751
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-  H11         10.316360       47.203496       12.842647
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-  H21         10.002907       47.802111       15.216794
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-  C1          71.419426       45.898638        5.344489
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-  H11         70.881134       45.096512        5.684841
-  H12         71.298924       46.066486        4.341339
-  H21         72.320963       46.482758        7.133420
-  H22         72.738752       47.452732        5.789918
-  C1           7.721322       57.149270        4.607244
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-  H11          7.388681       56.364604        4.039218
-  H12          8.264073       56.852334        5.423487
-  H21          6.929473       58.728498        3.496727
-  H22          7.804864       59.216228        4.880996
-  C1          13.427616       65.132437       57.100003
-  C2          12.440474       65.527250       56.286005
-  H11         14.100335       65.776836       57.525684
-  H12         13.587543       64.155018       57.360923
-  H21         12.280547       66.504669       56.025085
-  H22         11.767755       64.882851       55.860324
-  C1           7.850832       64.679881       64.164247
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-  H11          6.930836       65.128828       64.131743
-  H12          7.798509       63.657016       64.167885
-  H21          9.055890       66.383154       64.194829
-  H22          9.923563       64.911341       64.230972
-  C1           2.595337       27.739078       45.815122
-  C2           1.671557       27.170289       46.599998
-  H11          2.387281       28.491474       45.152087
-  H12          3.582595       27.466449       45.816122
-  H21          0.684300       27.442917       46.598998
-  H22          1.879614       26.417892       47.263033
-  C1          72.145962       10.826428       29.308959
-  C2          71.467415       11.861643       28.798250
-  H11         72.593926       10.843924       30.229842
-  H12         72.270346        9.935737       28.818854
-  H21         71.343031       12.752334       29.288354
-  H22         71.019450       11.844147       27.877367
-  C1          64.922657       28.623763       15.401653
-  C2          64.228011       28.430918       16.530014
-  H11         65.792811       28.129864       15.182792
-  H12         64.638431       29.280326       14.668751
-  H21         64.512238       27.774356       17.262916
-  H22         63.357857       28.924817       16.748874
-  C1          63.804498       28.822925       68.574986
-  C2          64.109040       27.597941       68.128231
-  H11         64.465754       29.605065       68.573702
-  H12         62.886365       29.074047       68.953103
-  H21         65.027173       27.346818       67.750114
-  H22         63.447784       26.815801       68.129516
-  C1          49.359825       33.108967       21.414071
-  C2          48.628953       34.158745       21.018199
-  H11         48.953852       32.209942       21.689649
-  H12         50.382281       33.122515       21.472408
-  H21         47.606497       34.145197       20.959862
-  H22         49.034926       35.057770       20.742621
-  C1          47.287302       19.747738       33.302294
-  C2          45.953469       19.664292       33.385032
-  H11         47.832573       19.336670       32.538942
-  H12         47.867108       20.229193       33.995858
-  H21         45.373663       19.182837       32.691468
-  H22         45.408198       20.075361       34.148384
-  C1          20.803249        7.143817       39.882737
-  C2          19.566002        7.127480       40.394474
-  H11         21.346654        6.296888       39.691885
-  H12         21.303449        8.004527       39.641944
-  H21         19.065802        6.266769       40.635267
-  H22         19.022597        7.974409       40.585327
-  C1          48.251338       70.279391       31.424040
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-  H11         48.345396       71.135509       31.978314
-  H12         47.394149       69.758753       31.631808
-  H21         50.013255       70.402301       30.312836
-  H22         49.062008       69.025545       29.966329
-  C1          51.925486       44.404591       46.168815
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-  H11         52.424474       44.840450       46.949867
-  H12         52.517834       43.782409       45.611126
-  H21         50.039305       45.247669       46.461698
-  H22         50.132665       44.189628       45.122957
-  C1          78.583297       32.443675       30.282834
-  C2          77.286348       32.122016       30.196940
-  H11         79.133100       32.348294       31.141684
-  H12         79.127460       32.810372       29.496434
-  H21         76.742185       31.755320       30.983340
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-  C1           8.764308       57.748285       53.964295
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-  H21         10.743406       58.377504       53.760599
-  H22         10.573503       56.778930       54.340329
-  C1          67.758697       47.671412       41.867843
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-  H11         67.413704       47.347376       40.959557
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-  H21         67.666971       49.731330       41.547593
-  H22         68.241076       49.288621       43.095109
-  C1          48.040583       72.465296       18.067365
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-  H11         48.386532       73.397843       18.311659
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-  C1          73.804063       17.926674       24.372109
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-  C1          43.381651       74.271718       25.878720
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-  H21         42.444646       73.939792       27.713409
-  H22         42.932558       75.557763       27.459429
-  C1          65.796250        5.281625       18.008767
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-  H11         65.953540        6.053367       17.354033
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-  H22         65.353424        3.260158       18.276748
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-  C1          36.100294       29.073945       48.840675
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-  H21         34.232065       29.088607       49.770054
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-  C1          16.321997        5.852634       15.072798
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-  C1          11.963124       15.010492       62.089563
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-  H22         22.215573       66.764723       67.251505
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-  C1          78.655769       46.629286       54.757145
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-  C1          35.263783       38.004408       57.993765
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-  H11         34.711528       37.869904       58.845779
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-  H21         36.805411       36.650626       58.374417
-  H22         36.951864       37.477516       56.886062
-  C1          70.382569       59.433050       40.189444
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-  H21         71.419836       57.674836       39.757011
-  H22         72.424137       59.005038       40.134286
-  C1          31.355275       55.630030       30.217667
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-  H11         31.617166       56.619194       30.262066
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-  H21         33.258893       54.782095       30.110523
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-  C1          65.891190       77.847981       73.920562
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-  C1          11.029744       62.810065       70.063349
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-  H21         10.182855       60.931272       70.390692
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-  C1          48.815436       15.812040       44.111147
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-  H21         49.716898       16.485013       45.868620
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-  C1          59.419318       42.167323       13.968977
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-  H21         60.424017       43.829014       13.205040
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-  C1          20.699955       73.354322       53.034549
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-  H21         21.359195       71.761342       51.858940
-  H22         22.158799       71.898934       53.362967
-  C1          31.600507       38.541602       27.596170
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-  H11         31.523849       39.018917       28.499108
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-  H21         29.806785       39.165882       26.731834
-  H22         30.745744       38.144009       25.734574
-  C1          70.984111       18.275804        3.071668
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-  H21         69.498414       18.774768        4.449338
-  H22         69.691964       17.094259        4.206808
-  C1          23.417934       46.799072       26.241177
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-  H21         22.137121       48.403606       25.868053
-  H22         23.638012       48.850698       26.552031
-  C1          73.643991        1.854793       26.141801
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-  H11         73.588124        1.186620       25.367574
-  H12         73.049434        1.599832       26.935842
-  H21         75.009659        3.204175       25.324271
-  H22         74.470969        3.617387       26.892538
-  C1          11.090998       73.729390       20.803661
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-  H12         11.200046       74.737029       20.656097
-  H21         10.066735       71.977578       20.317575
-  H22          9.512857       73.365155       19.487970
-  C1          65.593952       21.118524        2.153587
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-  H11         64.783747       21.274713        2.760362
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-  H21         64.600627       20.649946        0.379334
-  H22         66.304824       20.623429        0.255225
-  C1          24.304221       51.187099       66.580686
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-  H11         25.288677       51.454677       66.671531
-  H12         24.178207       50.217050       66.277159
-  H21         23.412510       52.989963       67.136356
-  H22         22.302040       51.752336       66.741985
-  C1          57.054002       17.634753        4.431546
-  C2          57.845121       18.710816        4.335944
-  H11         56.111898       17.589211        4.032334
-  H12         57.328804       16.772645        4.911399
-  H21         57.570318       19.572923        3.856091
-  H22         58.787224       18.756358        4.735156
-  C1          43.007439       39.321477       20.030126
-  C2          42.915500       40.126468       21.096173
-  H11         43.445659       38.396152       20.057341
-  H12         42.646770       39.567799       19.103710
-  H21         43.276169       39.880146       22.022589
-  H22         42.477280       41.051793       21.068958
-  C1          66.206498       63.028620       17.222710
-  C2          65.181180       63.863278       17.434819
-  H11         66.329913       62.146009       17.727458
-  H12         66.947929       63.207204       16.539050
-  H21         64.439749       63.684693       18.118479
-  H22         65.057765       64.745888       16.930072
-  C1           7.565612       32.165768       49.031309
-  C2           8.179631       33.252865       48.547447
-  H11          8.060642       31.392945       49.485944
-  H12          6.552662       32.021636       48.984807
-  H21          9.192581       33.396998       48.593949
-  H22          7.684601       34.025688       48.092812
-  C1          50.806819       39.457610        1.021789
-  C2          51.597670       38.377208        1.007461
-  H11         49.784279       39.409438        0.988682
-  H12         51.162282       40.417093        1.066982
-  H21         51.242206       37.417725        0.962268
-  H22         52.620209       38.425381        1.040568
-  C1           9.309972       17.982330       30.068825
-  C2           8.762888       16.826207       29.672594
-  H11          9.193627       18.864974       29.562458
-  H12          9.887776       18.074866       30.909410
-  H21          8.185083       16.733672       28.832009
-  H22          8.879232       15.943563       30.178961
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-  H11         21.501963       27.511957       61.130351
-  H12         20.684129       27.831920       59.664347
-  H21         20.167852       29.257565       62.255593
-  H22         19.350018       29.577527       60.789590
-  C1          12.340580       78.234949       55.288629
-  C2          11.227331       78.017078       56.000057
-  H11         12.503192       77.837903       54.358621
-  H12         13.116984       78.815768       55.618555
-  H21         10.450928       77.436259       55.670131
-  H22         11.064719       78.414124       56.930065
-  C1          28.554232        6.668410       67.966604
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-  H11         28.856756        7.534135       67.510530
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-  H21         30.147297        5.431413       67.431608
-  H22         28.951762        4.662065       68.379867
-  C1          61.692058       39.472927       21.478875
-  C2          62.065408       40.580576       20.825694
-  H11         61.119065       38.735442       21.058401
-  H12         61.950133       39.276121       22.450301
-  H21         61.807332       40.777382       19.854269
-  H22         62.638400       41.318062       21.246169
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-  H11         13.403763       32.113394        1.841831
-  H12         13.180026       32.673094        3.440916
-  H21         10.956666       31.986723        1.543779
-  H22         10.732928       32.546423        3.142864
-  C1          26.244177       35.612533        2.620514
-  C2          27.206311       35.456395        1.702451
-  H11         25.781218       36.506931        2.806861
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-  H21         27.554903       36.219092        1.114419
-  H22         27.669270       34.561997        1.516104
-  C1          67.445336       78.226740       64.484068
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-  H11         68.454040       78.370755       64.380246
-  H12         66.889560       79.013695       64.136479
-  H21         67.464144       76.336074       65.366829
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-  H21         78.018657       54.487954       10.200047
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-  H11         61.975669       37.707928        4.623131
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-  H11          8.878408       19.187011       42.328538
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-  C1          69.856904       63.479525        9.222674
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-  H11         70.484864       64.140701        8.756287
-  H12         70.279085       62.557365        9.365463
-  H21         68.189731       64.711093        9.463526
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-  H12         17.507550       48.183067       20.570005
-  H21         18.530530       47.377016       23.275066
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-  C1          17.521888       46.051716       28.925489
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-  H11         17.008970       45.177029       29.069856
-  H12         17.718403       46.550611       29.798123
-  H21         17.700484       45.998343       26.847150
-  H22         18.409916       47.371924       27.575418
-  C1          26.801146       64.254449       12.097853
-  C2          25.535387       64.690871       12.115461
-  H11         27.061172       63.284011       11.898752
-  H12         27.608777       64.856768       12.282102
-  H21         24.727756       64.088552       11.931212
-  H22         25.275362       65.661309       12.314562
-  C1          53.703777       10.351674        4.839083
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-  H11         53.701437        9.360987        4.579200
-  H12         54.620359       10.794367        4.725488
-  H21         51.703315       10.558653        5.395455
-  H22         52.622236       11.992032        5.541742
-  C1          37.137315       38.446157       54.349853
-  C2          37.408881       39.075052       53.199347
-  H11         36.222719       38.479835       54.809618
-  H12         37.822847       37.882012       54.860528
-  H21         36.723349       39.639197       52.688671
-  H22         38.323477       39.041374       52.739582
-  C1          55.599686       70.820901       15.377027
-  C2          54.741562       70.732627       16.401112
-  H11         56.150128       71.659991       15.172221
-  H12         55.773064       70.056270       14.718026
-  H21         54.568184       71.497259       17.060114
-  H22         54.191120       69.893537       16.605918
-  C1          17.526341       22.731937        1.906455
-  C2          17.865319       21.441296        2.017175
-  H11         16.556787       23.060098        1.870680
-  H12         18.209970       23.492421        1.848838
-  H21         17.181690       20.680812        2.074792
-  H22         18.834873       21.113135        2.052950
-  C1          34.097808        8.796385       68.772432
-  C2          34.892076        9.872949       68.827836
-  H11         33.078834        8.840984       68.865742
-  H12         34.446824        7.843716       68.632388
-  H21         34.543060       10.825618       68.967879
-  H22         35.911050        9.828350       68.734525
-  C1          60.946794       63.231825       72.344503
-  C2          62.253629       63.449421       72.538808
-  H11         60.307781       62.931889       73.086598
-  H12         60.483503       63.348222       71.438513
-  H21         62.716920       63.333024       73.444797
-  H22         62.892642       63.749357       71.796713
-  C1          54.902971       28.779128       43.007308
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-  H11         54.503448       28.809275       43.949898
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-  H21         54.620631       30.772288       42.457915
-  H22         55.366060       29.813816       41.255393
-  C1           0.229781       47.059384       31.226107
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-  H11          0.387336       47.562930       32.103957
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-  H21          0.401495       45.100982       31.925689
-  H22          0.079907       45.220356       30.251555
-  C1          70.220985       29.246484       37.297574
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-  H11         69.220564       29.406185       37.147057
-  H12         70.684012       28.813891       36.492917
-  H21         70.395068       30.002603       39.234638
-  H22         71.858516       29.410308       38.580497
-  C1          60.544323       41.057521       37.139645
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-  H11         59.780026       41.293145       37.779437
-  H12         60.235207       40.942667       36.169975
-  H21         62.126025       41.029196       38.500400
-  H22         62.581206       40.678719       36.890938
-  C1           7.385966       55.097720       56.755726
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-  H11          6.625477       55.127699       57.441117
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-  C1          51.845029        6.023950       24.389002
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-  C1           2.296128       56.183154       23.894974
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-  C1          49.524557       37.253475       61.021848
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-  H22          4.310902       72.835328       78.489636
-  C1          31.872735       48.167807       66.309564
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-  C1          38.639217       51.775514       73.021055
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-  H21         37.493915       53.408949       73.632946
-  H22         36.768744       52.466223       72.405840
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-  H21         48.429234       39.480193       69.473561
-  H22         47.146484       38.461869       69.961375
-  C1          61.201340       71.945937       36.780146
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-  H11         60.973881       72.872497       36.407649
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-  H21         60.579887       70.773618       35.169649
-  H22         61.215077       69.880843       36.481091
-  C1          28.250321        2.494736       28.947870
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-  H22         29.798444        3.362987       27.850740
-  C1          21.285311       77.447868       54.071650
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-  H11         21.280522       76.618388       53.470865
-  H12         22.001876       77.410121       54.802481
-  H21         19.724901       78.513757       53.186643
-  H22         20.446255       79.305491       54.518259
-  C1          74.669613       34.134603       41.401256
-  C2          74.163188       32.896196       41.454196
-  H11         75.653105       34.350997       41.588127
-  H12         74.113285       34.962794       41.169732
-  H21         74.719516       32.068005       41.685721
-  H22         73.179696       32.679802       41.267326
-  C1          77.935013       73.276433       64.725556
-  C2          78.395217       73.884269       65.826315
-  H11         76.940815       73.218186       64.486433
-  H12         78.541034       72.821977       64.036200
-  H21         77.789196       74.338725       66.515671
-  H22         79.389416       73.942516       66.065438
-  C1          10.504812        7.950808       25.582722
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-  H11         11.086488        7.126068       25.757255
-  H12         10.902743        8.811812       25.969151
-  H21          8.945510        7.046810       24.531246
-  H22          8.761765        8.732554       24.743142
-  C1          38.537315       66.266480       57.261231
-  C2          39.102248       66.105018       56.058027
-  H11         38.158839       67.158777       57.592239
-  H12         38.439276       65.510375       57.945116
-  H21         39.200287       66.861122       55.374142
-  H22         39.480725       65.212721       55.727019
-  C1          30.094699       56.292927       56.084811
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-  H11         31.014895       56.267137       55.635835
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-  H22         28.030433       56.501905       55.862621
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-  H11         12.046746       22.843800       49.142409
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-  H21         12.275326       25.240726       48.598660
-  H22         10.680653       25.253466       47.984454
-  C1          74.451118       72.023925       65.868684
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-  H11         73.438502       71.956264       66.006650
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-  H21         74.808306       70.132712       65.062479
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-  H11         75.313394       14.163083       47.694092
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-  H22         73.777511       16.594637       46.832599
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-  C2          25.156902       72.664161       54.249983
-  H11         26.432079       71.071460       53.812418
-  H12         24.802654       70.804768       53.371688
-  H21         25.835022       73.309520       54.665516
-  H22         24.205597       73.042828       54.224786
-  C1          18.232590       25.930183        9.301224
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-  H11         18.239540       26.415632        8.399395
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-  H11         51.833641       40.555411       26.140792
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-  C1          27.197519       70.324128       60.208370
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-  H11         26.773779       70.939964       60.908510
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-  H21         27.944473       68.841162       61.472137
-  H22         28.256300       68.569800       59.813969
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-  H11         66.302846       72.162421       22.298572
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-  H21         65.327209       69.898280       22.176237
-  H22         63.957673       70.531767       21.374077
-  C1          43.591369       61.107340       79.697356
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-  H11         43.056774       60.233776       79.687365
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-  H21         42.012723       62.469286       79.612412
-  H22         43.559618       63.193553       79.666689
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-  H11         20.736813       57.495946       27.123800
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-  H21         22.990044       58.493252       27.270426
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-  C1           2.050656       38.133764       49.133257
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-  H11          2.999173       38.519663       49.113225
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-  C1          22.029660       62.997586       19.533831
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-  C1          30.911455       49.724370       29.478841
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-  C1          30.222227        7.017360       61.994817
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-  C1          14.404925       51.174627       17.115821
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-  C1           3.429771       25.637709       49.207638
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-  C1          33.740564       63.266157        4.725906
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-  C1          62.075425       41.894877       56.177696
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-  H11         61.228110       41.492306       56.588789
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-  H21         63.411145       40.340289       56.569290
-  H22         64.106926       41.672537       55.756026
-  C1          31.532650        1.037549       47.150194
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-  H11         32.002658        1.914442       47.393411
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-  H21         29.548562        1.666929       47.296877
-  H22         29.731419        0.026393       46.854612
-  C1          27.391769       11.659943       31.394182
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-  C1           7.991525       44.770812       13.463485
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-  H21          9.488420       43.349260       13.767998
-  H22          8.296989       42.879494       12.636536
-  C1          51.372109       61.131823       37.026280
-  C2          52.114164       61.946235       36.265354
-  H11         51.747072       60.305527       37.501297
-  H12         50.371230       61.271170       37.193096
-  H21         53.115042       61.806889       36.098537
-  H22         51.739201       62.772531       35.790336
-  C1          45.294713       35.496833       39.529495
-  C2          44.615906       36.027687       38.504637
-  H11         46.137130       35.920822       39.928959
-  H12         45.024864       34.625074       39.994491
-  H21         44.885755       36.899447       38.039641
-  H22         43.773490       35.603698       38.105173
-  C1          66.572899       42.065106       43.081136
-  C2          65.484386       42.106716       43.859807
-  H11         67.430815       41.567059       43.335957
-  H12         66.633135       42.528054       42.169515
-  H21         65.424151       41.643768       44.771428
-  H22         64.626470       42.604763       43.604986
-  C1          53.510728       72.367819       62.916112
-  C2          53.756214       71.057657       62.789091
-  H11         53.111775       72.788350       63.760501
-  H12         53.702617       73.052397       62.178863
-  H21         53.564326       70.373079       63.526340
-  H22         54.155168       70.637126       61.944702
-  C1          58.185252       19.004358       19.113785
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-  H11         57.240628       19.232541       18.790335
-  H12         58.268998       18.045566       19.464084
-  H21         59.122121       20.829321       18.731654
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-  H11          5.755492       65.917557       36.775582
-  H12          6.685097       64.565744       37.253945
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-  C1          34.094521       40.406184       15.434817
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-  H11         33.824511       39.840516       14.624806
-  H12         34.758859       41.149995       15.201567
-  H21         32.962689       39.451178       16.904903
-  H22         33.897036       40.760657       17.481664
-  C1          55.939477       21.787570       49.034913
-  C2          56.752690       22.785454       49.403470
-  H11         54.922216       21.884417       48.965596
-  H12         56.270800       20.849019       48.793357
-  H21         56.421367       23.724005       49.645027
-  H22         57.769951       22.688608       49.472788
-  C1          52.669383       10.463949       14.838326
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-  H11         52.645710       11.481204       14.721553
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-  H21         52.641927       10.363433       16.922403
-  H22         52.691003        8.840360       16.148947
-  C1          33.396436       39.329934       50.651104
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-  H11         34.192723       39.937478       50.437044
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-  H21         34.128226       37.532684       49.883893
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-  H11         70.695950        9.186652       47.484616
-  H12         72.038061        8.310769       46.891354
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-  H11         51.979659        9.949981       54.738885
-  H12         52.959665        8.559789       54.573516
-  H21         50.044823        8.520280       55.291633
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-  C1          48.056759       57.100413        3.633618
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-  H11         49.000561       57.065833        4.029909
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-  H21         47.499734       59.012447        4.256582
-  H22         46.298835       58.190931        3.360286
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-  H11         14.104186        4.195364       62.018189
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-  C1          56.826499       45.296749       74.806886
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-  H11         57.373447       46.157202       74.709559
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-  H21         54.964017       46.129321       75.245317
-  H22         54.972558       44.421172       75.194833
-  C1          31.876741       56.262832       32.972864
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-  H11         31.457337       55.336406       32.851048
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-  H21         33.830363       55.690501       33.431160
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-  C1           1.023469       34.139632       15.728270
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-  H11          1.297909       33.154779       15.789509
-  H12          0.009962       34.270468       15.659801
-  H21          2.913179       35.021278       15.805311
-  H22          1.625232       36.136967       15.675604
-  C1          29.902323       50.161142       16.035963
-  C2          28.661713       50.461674       16.440300
-  H11         30.588376       50.864897       15.747754
-  H12         30.262714       49.203891       15.983119
-  H21         28.301323       51.418926       16.493145
-  H22         27.975661       49.757919       16.728510
-  C1          45.330030       61.185539       58.322023
-  C2          45.825082       60.731814       57.163585
-  H11         44.330978       61.186035       58.547627
-  H12         45.911511       61.567757       59.073550
-  H21         45.243601       60.349596       56.412058
-  H22         46.824135       60.731318       56.937981
-  C1           4.171915       67.480024       25.011701
-  C2           3.506889       66.364215       25.336712
-  H11          4.935076       67.866841       25.574694
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-  H21          3.709108       65.809857       26.173849
-  H22          2.743728       65.977399       24.773719
-  C1          33.484099       52.792764       32.153354
-  C2          33.356374       51.629938       31.501860
-  H11         32.805978       53.131670       32.842048
-  H12         34.269954       53.434690       32.014190
-  H21         32.570519       50.988012       31.641024
-  H22         34.034495       51.291032       30.813166
-  C1          49.337554       41.628724       35.394523
-  C2          50.278955       42.568127       35.238934
-  H11         49.548150       40.639591       35.556595
-  H12         48.332895       41.825481       35.363688
-  H21         51.283614       42.371370       35.269769
-  H22         50.068359       43.557261       35.076862
-  C1           2.914591       23.259027       13.202182
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-  H11          2.575495       22.310529       13.387572
-  H12          3.936549       23.326883       13.200618
-  H21          1.083068       24.235215       12.985813
-  H22          2.444121       25.251569       12.798859
-  C1           2.346618        2.299155       52.420384
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-  H11          3.018979        2.860628       51.889647
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-  H21          0.973101        1.894709       50.902454
-  H22          0.564471        1.213720       52.415619
-  C1          32.036065        4.590848       45.650378
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-  H11         32.853945        5.173707       45.449500
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-  C1          25.816877       21.627802       12.752972
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-  H21         27.432933       20.454012       12.148972
-  H22         27.877283       21.923857       12.898974
-  C1          65.984471       71.714283       38.323412
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-  H21         65.903756       73.689618       37.655750
-  H22         64.378243       73.011504       38.020945
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-  C1          36.820215       64.672430       24.054566
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-  H21         37.196107       64.019602       22.108607
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-  C1          76.285549        1.778460       21.857772
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-  H22         75.385505        0.586801       23.315203
-  C1          70.327328       19.885361       42.611244
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-  C1          52.359416       68.579654       76.847223
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-  H21         68.057852       69.920053       76.198613
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-  H21          6.989344       38.152863       27.254786
-  H22          8.228282       38.561456       26.150938
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-  H22         22.781775       20.614491       64.267117
-  C1          68.346761       73.651389       66.962915
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-  H21         69.916577       72.289908       66.772429
-  H22         69.629268       73.227002       65.372535
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-  C1          56.513986       57.224926       40.207030
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-  C1          38.029829       37.268866       65.245666
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-  H21         38.702080       39.236629       65.071811
-  H22         39.949236       38.086796       65.278888
-  C1          21.377225       20.486824       58.632256
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-  H21         23.447542       20.231605       58.686018
-  H22         22.943753       21.729061       58.034700
-  C1          60.595849       36.580691        0.785752
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-  C1           5.229830       70.148556       74.682851
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-  C1          62.297915       69.334043        9.504433
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-  H21         61.800826       71.338402        9.803907
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-  H21         26.581046       43.813522       27.894585
-  H22         26.100758       42.180656       28.047770
-  C1          73.784130       30.201479        4.374645
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-  H11         73.562022       30.957384        5.029076
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-  H21         71.929022       29.247652        4.319645
-  H22         73.120419       28.518131        3.335385
-  C1          63.188500       55.102486       16.799624
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-  C1          50.124122       64.688159       54.567243
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-  H12         50.831476       65.321717       54.183502
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-  C1          11.225254       62.270892       55.966518
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-  H21         10.170031       63.566665       54.716833
-  H22         11.283223       62.559165       53.900659
-  C1          32.252802       10.447299        6.130697
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-  H21         30.330027        9.637159        6.101643
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-  H21         42.267715       24.091382       45.414863
-  H22         42.741741       22.726383       44.502465
-  C1           8.240048       66.452349       26.083348
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-  H21          8.668692       67.890039       24.632986
-  H22          8.339893       68.534338       26.181264
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-  H12         11.478020       76.410342       33.393332
-  H21          9.169345       76.408306       35.312597
-  H22         10.746150       75.866268       35.687132
-  C1          51.141167       12.666925       69.174732
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-  H21         51.377290       11.087478       67.831664
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-  C1          18.278278       77.583707       57.841680
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-  H11         17.638660       78.365222       57.671014
-  H12         17.876606       76.860748       58.445826
-  H21         19.914453       78.237245       56.723620
-  H22         20.152399       76.732771       57.498432
-  C1          53.952702        0.858668       76.873019
-  C2          54.490606        2.084168       76.914613
-  H11         54.507795        0.000061       76.812428
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-  H21         55.499415        2.259259       76.889105
-  H22         53.935513        2.942774       76.975204
-  C1          37.423980       20.250871       57.093990
-  C2          37.138528       18.942949       57.121892
-  H11         36.732614       20.983818       57.277855
-  H12         38.356121       20.621144       56.886590
-  H21         36.206387       18.572676       57.329293
-  H22         37.829894       18.210002       56.938027
-  C1          15.685987       55.450913       52.310358
-  C2          16.751375       56.213646       52.586235
-  H11         14.968267       55.709260       51.626883
-  H12         15.505063       54.549208       52.761132
-  H21         16.932299       57.115352       52.135460
-  H22         17.469096       55.955300       53.269710
-  C1          24.453519       78.286949       70.565101
-  C2          23.516410       77.330536       70.560647
-  H11         25.459065       78.092319       70.564425
-  H12         24.238417       79.288306       70.569534
-  H21         23.731513       76.329179       70.556214
-  H22         22.510864       77.525166       70.561323
-  C1          71.060688       15.352602       78.023460
-  C2          70.926146       16.684406       77.990016
-  H11         70.408565       14.707512       77.567831
-  H12         71.826297       14.874328       78.507300
-  H21         70.160537       17.162680       77.506177
-  H22         71.578269       17.329495       78.445645
-  C1           5.847768       40.549760       78.564501
-  C2           6.029296       39.239611       78.773013
-  H11          4.930408       41.004341       78.592986
-  H12          6.612010       41.200278       78.360138
-  H21          5.265054       38.589093       78.977377
-  H22          6.946655       38.785030       78.744528
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-  H11         58.188513       19.423704       49.986014
-  H12         57.211650       20.471248       50.918099
-  H21         59.681194       19.091528       51.923726
-  H22         58.704331       20.139073       52.855811
-  C1          35.944536       28.428831       64.477005
-  C2          34.615947       28.354378       64.626102
-  H11         36.577249       27.642392       64.650762
-  H12         36.432475       29.278070       64.177486
-  H21         34.128008       27.505139       64.925621
-  H22         33.983234       29.140817       64.452345
-  C1          10.409095       14.357773        4.553215
-  C2           9.613726       14.747779        3.549121
-  H11         11.196460       13.713961        4.432529
-  H12         10.292616       14.672620        5.520845
-  H21          9.730205       14.432932        2.581491
-  H22          8.826361       15.391591        3.669807
-  C1          26.259960       75.934327       38.800755
-  C2          27.053469       76.087025       37.733073
-  H11         25.317462       76.330007       38.865095
-  H12         26.533139       75.409848       39.636996
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-  H22         27.995967       75.691346       37.668733
-  C1          19.876160       48.855589       16.732127
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-  H11         20.823664       49.243932       16.752858
-  H12         19.862367       47.831816       16.705630
-  H21         18.782993       50.632697       16.765460
-  H22         17.821696       49.220582       16.718232
-  C1          50.706935       14.747893       20.976827
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-  H11         51.318911       14.746237       21.798098
-  H12         49.800402       15.190977       21.152551
-  H21         51.962679       13.781473       19.619117
-  H22         50.444170       14.226214       18.973569
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-  H11         29.797856       16.512328       21.597044
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-  H21         31.325870       14.592660       21.867622
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-  H11          4.749254       49.729835       43.367853
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-  C1          39.424777       20.481342       65.622141
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-  H22         37.396886       20.963299       65.524099
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-  H11         54.928996       18.764633       17.866078
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-  H22         56.720980       17.632751       15.739767
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-  H11         71.890962       19.345573       63.179476
-  H12         72.549941       17.944809       62.455597
-  H21         69.704514       18.851044       62.146010
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-  H11         40.942884       37.674354       35.310633
-  H12         41.741573       36.611648       34.236787
-  H21         41.728238       36.329432       37.225723
-  H22         42.526928       35.266726       36.151877
-  C1          73.960683        9.438002       39.049546
-  C2          75.088665        9.205318       38.366584
-  H11         73.911670        9.447484       40.072537
-  H12         73.058254        9.624787       38.602626
-  H21         75.991094        9.018533       38.813503
-  H22         75.137678        9.195836       37.343592
-  C1          17.237934       10.950564       42.300818
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-  H11         16.845906       11.819212       41.925627
-  H12         16.552417       10.191592       42.355869
-  H21         19.200933       11.579512       42.625312
-  H22         18.907443        9.951891       43.055554
-  C1          73.093517        9.213583       43.269860
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-  H11         73.584968        9.937136       43.802730
-  H12         73.698549        8.431964       43.001512
-  H21         71.188547       10.064042       43.224605
-  H22         71.302128        8.558870       42.423388
-  C1          11.446202       49.506560       24.843192
-  C2          10.734770       50.049015       25.839450
-  H11         12.331163       49.011105       24.985922
-  H12         11.161327       49.544460       23.860129
-  H21         11.019645       50.011115       26.822513
-  H22          9.849809       50.544470       25.696720
-  C1          27.214427       23.357231       47.378560
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-  H11         28.208738       23.527518       47.555620
-  H12         26.691854       24.212601       47.168169
-  H21         27.177729       21.285894       47.628467
-  H22         25.660845       21.970976       47.241016
-  C1          29.100386       43.638771        6.703352
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-  H11         28.115061       43.825875        6.911031
-  H12         29.526979       44.352020        6.104771
-  H21         29.336198       41.858109        7.765365
-  H22         30.748115       42.384253        6.959106
-  C1          23.047957        2.715605       49.533321
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-  H11         23.816961        3.336511       49.801859
-  H12         22.494321        3.077298       48.751227
-  H21         23.346262        1.188994       50.924258
-  H22         22.023623        0.929781       49.873627
-  C1          13.261641       64.965111       78.078395
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-  H11         13.119359       65.979268       78.062726
-  H12         14.025679       64.657444       77.469634
-  H21         11.760480       64.435200       79.427450
-  H22         12.666801       63.113376       78.834358
-  C1          73.047827       21.781856        8.051210
-  C2          73.198806       20.479989        7.776858
-  H11         72.150560       22.271775        7.988803
-  H12         73.817745       22.390050        8.345030
-  H21         72.428887       19.871795        7.483038
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-  C1          55.037214       27.686513       74.848426
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-  H11         54.795397       28.596369       74.445078
-  H12         54.263603       27.015942       74.819030
-  H21         57.014667       28.073399       75.390862
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-  C1          15.827750       51.688724       74.308683
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-  H21         14.208031       52.889362       73.770896
-  H22         15.713157       53.698597       73.759580
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-  H21         27.911873       10.679021       63.480595
-  H22         27.706771       10.997736       61.814238
-  C1          41.885266       21.744568       67.077170
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-  H11         41.255018       22.529295       67.266891
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-  C1          73.621485       34.765720       36.763545
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-  C1          76.904138       51.485204       64.819096
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-  C1          53.772863       51.376390       26.278837
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-  H21         55.311947       49.969149       26.207211
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-  C1          18.285442       21.400117       16.765941
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-  C1          57.895256       47.520514       78.162749
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-  C1          65.319303       46.125251       47.336087
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-  H21         64.677176       48.000873       47.987203
-  H22         63.426463       47.001969       47.388621
-  C1          37.127909        7.625215        2.334875
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-  H22         38.976162        7.001254        3.075734
-  C1           3.584879       14.091997       26.432041
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-  C1          31.199873       21.285780       63.305202
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-  H21         32.413347       19.594232       63.447968
-  H22         33.023725       20.964436       64.266731
-  C1          59.977888       48.045174       61.997879
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-  C1          78.389621        1.430750       44.299925
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-  C1          61.606004        1.254226       44.863128
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-  H22         62.092140        1.085587       42.840884
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-  H21         73.016423       27.165269       60.890673
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-  C1          42.655914       12.519322        7.972563
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-  C1          76.528729       24.433700       56.651430
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-  C1          10.280477       76.514126       64.374250
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-  C1          49.271862       69.781833       10.076548
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-  H22         51.235552       70.449628        9.848057
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-  H11         74.075553       23.823618       67.221116
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-  H21         71.726035       24.536730       67.474897
-  H22         71.786104       24.143208       69.136801
-  C1          23.734383       64.425930       22.479366
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-  H22         23.916686       62.347241       22.471894
-  C1          51.945481       41.999057        9.550699
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-  H22         48.338890       73.834201       48.687497
-  C1          38.867649       32.616462       78.464929
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-  H12         39.363583       32.305185       77.624596
-  H21         37.314103       32.286608       79.818417
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-  C1           5.677432       20.624340       76.394763
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-  H11          4.879233       20.480300       75.769356
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-  H21          5.791725       22.706579       76.320905
-  H22          6.970612       21.976024       77.319358
-  C1          45.654311       22.881439        6.011360
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-  H11         45.124687       23.719609        6.268214
-  H12         46.660431       23.052859        5.925681
-  H21         44.083281       21.513100        5.894104
-  H22         45.619025       20.846351        5.551570
-  C1          61.331918       16.578218       78.365526
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-  H11         60.549850       16.664931       77.709893
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-  H21         61.168354       14.547818       78.818249
-  H22         62.449493       15.343080       79.622386
-  C1          43.386200       21.892619       61.316423
-  C2          42.162443       21.391897       61.105193
-  H11         43.578733       22.894614       61.405532
-  H12         44.225895       21.312977       61.405484
-  H21         41.322748       21.971539       61.016132
-  H22         41.969910       20.389902       61.016084
-  C1          34.059096       73.188330       71.011901
-  C2          34.982848       73.312510       70.050557
-  H11         33.170203       72.696707       70.880823
-  H12         34.168812       73.575207       71.953862
-  H21         34.873132       72.925633       69.108595
-  H22         35.871741       73.804133       70.181635
-  C1          38.440300       35.483334       32.700819
-  C2          38.662581       36.750198       33.073064
-  H11         39.058162       34.705113       32.949058
-  H12         37.634947       35.192966       32.138595
-  H21         39.467934       37.040566       33.635289
-  H22         38.044719       37.528419       32.824826
-  C1          69.063192       74.063187       38.163187
-  C2          69.812348       73.251286       38.919827
-  H11         69.318538       75.032000       37.950577
-  H12         68.175941       73.779204       37.737578
-  H21         70.699599       73.535269       39.345436
-  H22         69.557003       72.282472       39.132437
-  C1          52.351467       16.724643        6.038175
-  C2          52.085888       15.660518        6.806307
-  H11         51.632976       17.374155        5.705146
-  H12         53.293972       16.972709        5.723291
-  H21         51.143383       15.412452        7.121191
-  H22         52.804378       15.011006        7.139336
-  C1          53.773057        3.131617       21.346092
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-  H11         53.057363        2.909885       22.044390
-  H12         54.196957        4.053659       21.484480
-  H21         53.695095        1.379322       20.215773
-  H22         54.834689        2.523096       19.655863
-  C1          39.729268       11.211416       12.831461
-  C2          39.225257        9.983304       12.656432
-  H11         40.442355       11.434642       13.531947
-  H12         39.441309       12.024091       12.278611
-  H21         39.513216        9.170629       13.209282
-  H22         38.512170        9.760078       11.955946
-  C1          48.770834       27.134949       58.374551
-  C2          47.575929       27.202707       57.774108
-  H11         48.909518       26.753301       59.314825
-  H12         49.640040       27.459442       57.940745
-  H21         46.706722       26.878213       58.207914
-  H22         47.437244       27.584355       56.833834
-  C1          34.264247       18.651999        4.558307
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-  H11         33.504431       18.242186        4.007184
-  H12         34.928395       17.954750        4.907240
-  H21         33.713517       20.661726        4.449080
-  H22         35.137481       20.374290        5.349136
-  C1          60.320995       51.983564        4.751125
-  C2          60.504210       51.232595        5.844468
-  H11         60.858082       52.832811        4.552834
-  H12         59.629368       51.767751        4.027191
-  H21         61.195837       51.448407        6.568402
-  H22         59.967123       50.383347        6.042759
-  C1          27.983833       42.191094       68.767915
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-  H11         27.782122       41.187996       68.721961
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-  H21         26.041743       42.933614       68.591314
-  H22         27.241478       44.141100       68.742999
-  C1          69.860257       53.673887       22.459456
-  C2          70.517349       54.147759       21.393343
-  H11         70.108289       53.907350       23.425364
-  H12         69.057975       53.040717       22.392804
-  H21         71.319631       54.780929       21.459995
-  H22         70.269317       53.914296       20.427434
-  C1          28.772584       61.110305       59.945500
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-  H11         29.440828       61.398889       59.224963
-  H12         29.094146       61.314591       60.896220
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-  H21         48.797429       14.749074       55.898554
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-  H11         62.831577       68.948668       28.426476
-  H12         63.450785       69.020361       26.835302
-  H21         61.000457       70.473657       27.782605
-  H22         61.619664       70.545350       26.191430
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-  H11         21.878972       55.132703       22.567747
-  H12         22.449333       56.171802       23.798745
-  H21         19.621963       56.106966       22.791108
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-  H11          6.606607        4.021511       46.240042
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-  H21          5.809607        6.001824       45.000558
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-  C1           5.361192       13.729814       74.404797
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-  H11          5.038559       14.504307       74.992226
-  H12          5.233983       12.813125       74.843548
-  H21          6.021710       14.815085       72.749460
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-  C1          59.006064       19.655428       43.144029
-  C2          60.172106       18.997333       43.157414
-  H11         58.881722       20.592156       43.539104
-  H12         58.146861       19.273797       42.737666
-  H21         61.031309       19.378964       43.563778
-  H22         60.296448       18.060605       42.762340
-  C1           3.689702       13.356969        7.762442
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-  H11          4.443252       12.738128        7.449071
-  H12          3.931286       14.349962        7.694577
-  H21          2.268338       11.920401        8.282282
-  H22          1.756372       13.532236        8.527787
-  C1          29.326466       52.529724        9.266106
-  C2          29.800414       51.302321        9.514654
-  H11         28.332695       52.733483        9.125021
-  H12         29.920467       53.361269        9.197542
-  H21         29.206413       50.470777        9.583218
-  H22         30.794185       51.098563        9.655738
-  C1           5.376221       54.594217       70.698074
-  C2           5.285766       55.812450       71.246387
-  H11          5.922306       53.830142       71.106710
-  H12          4.906433       54.330724       69.826940
-  H21          5.755554       56.075943       72.117521
-  H22          4.739681       56.576525       70.837751
-  C1          38.826539       24.412406       42.124851
-  C2          40.118207       24.079107       42.240721
-  H11         38.059349       23.827535       42.468871
-  H12         38.504218       25.278411       41.683095
-  H21         40.440527       23.213101       42.682477
-  H22         40.885397       24.663977       41.896701
-  C1          49.159042       21.075000        8.101002
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-  H11         49.116268       21.312521        7.105634
-  H12         49.503236       21.844364        8.682908
-  H21         48.457500       19.111926        8.009276
-  H22         48.844468       19.643768        9.586550
-  C1          33.472990       28.463003       70.116057
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-  H11         34.358617       28.569315       70.619413
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-  H21         33.933601       29.544396       68.391915
-  H22         32.356814       28.885623       68.404397
-  C1          70.614462       38.659056       22.283846
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-  H11         71.329107       38.167688       21.739012
-  H12         70.954609       39.532213       22.697249
-  H21         69.023809       37.333270       22.026263
-  H22         68.649311       38.697795       22.984499
-  C1          30.831665       39.953927       13.754037
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-  H12         30.829749       40.959740       13.560800
-  H21         29.721392       38.237731       14.173801
-  H22         28.779441       39.650155       13.978401
-  C1          48.747756       48.155795       23.609873
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-  C1          22.245771       26.340927       28.951508
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-  H22         23.524622       26.812613       30.531473
-  C1           7.230413       62.330139       16.996501
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-  H22          8.086100       62.437900       15.096389
-  C1          55.204617       49.119980       31.406331
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-  H11         54.626225       49.942166       31.210172
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-  C1          38.021404        5.050175       40.263217
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-  C1          48.940251       67.663173       52.655373
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-  H22         11.308502       78.132690       69.627860
-  C1          23.558407       72.777767       10.917548
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-  H21         63.415167       25.621362       44.842301
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-  C1          72.778295        5.475190       74.810670
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-  H21         70.953864        6.337914       75.341136
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-  C1          69.179099       33.144357       24.432176
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-  C1          34.492681        8.435878       73.779050
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-  H11         34.012630        9.158239       73.234304
-  H12         33.919244        7.601222       73.932423
-  H21         36.315082        9.403664       74.089667
-  H22         36.221697        7.846647       74.787786
-  C1          74.042250       42.150995       10.111177
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-  H11         73.520826       41.315475       10.392296
-  H12         73.725219       42.540679        9.218629
-  H21         75.353310       42.289872       11.728605
-  H22         75.557703       43.515076       10.554938
-  C1          42.724236       19.772296       18.961386
-  C2          41.454726       19.562629       18.590840
-  H11         43.517018       19.720991       18.314958
-  H12         43.002274       20.000453       19.920366
-  H21         41.176687       19.334471       17.631860
-  H22         40.661944       19.613933       19.237267
-  C1          60.874338       76.990666       47.798175
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-  H11         61.845602       77.315598       47.789895
-  H12         60.788870       75.977520       47.674747
-  H21         59.909650       78.819724       48.077749
-  H22         58.852918       77.481646       47.962602
-  C1          65.374104       46.123188       10.775039
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-  H11         65.104525       46.898872       11.387122
-  H12         65.938103       46.421354        9.973786
-  H21         64.461054       44.551920       11.800561
-  H22         65.294632       44.074403       10.387225
-  C1          73.029338       71.805861       41.096913
-  C2          71.912666       71.105578       40.861182
-  H11         73.966471       71.392618       41.092981
-  H12         73.034106       72.809786       41.299682
-  H21         71.907897       70.101653       40.658412
-  H22         70.975533       71.518821       40.865114
-  C1          53.260203       29.096722       40.566196
-  C2          53.064501       30.416284       40.681859
-  H11         52.705234       28.397384       41.068131
-  H12         53.980246       28.683022       39.966701
-  H21         52.344458       30.829984       41.281354
-  H22         53.619470       31.115622       40.179924
-  C1           1.359650       65.056231        2.335455
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-  C1          75.761842       27.069965        4.301721
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-  H22         74.828950       27.813604        6.013723
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-  H22         33.962014       44.094996       37.712985
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-  C1          39.761422        4.820517       36.094636
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-  H21         29.574147       22.807957       79.030676
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-  C1          62.567006       23.304354       66.717579
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-  H11         61.605792       23.431139       67.047724
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-  H21         62.925308       25.222832       65.979136
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-  C1          19.367500       28.369737        7.369477
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-  C1          53.198298       46.491980        3.913145
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-  C1          49.839448       17.174431       26.673828
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-  H61         46.631111       56.507633       62.530981
-  C1           9.618287        9.578244       61.590349
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-  H51          7.930509       12.312255       62.712335
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-  H51         52.291157       70.860347       17.590283
-  H61         52.274259       68.780267       16.240516
-  C1          63.199160       29.800629       49.859610
-  C2          63.888360       29.106168       50.860900
-  C3          65.287511       29.136626       50.897500
-  C4          65.997463       29.861545       49.932810
-  C5          65.308297       30.555058       48.931199
-  C6          63.909146       30.524600       48.894600
-  H11         62.120069       29.776776       49.831209
-  H21         63.340742       28.547349       51.605598
-  H31         65.818984       28.601660       51.670600
-  H41         67.076588       29.884451       49.960890
-  H51         65.855915       31.113878       48.186501
-  H61         63.377639       31.060513       48.121821
-  C1          36.483801       75.804887       14.595253
-  C2          35.278751       76.374641       14.167369
-  C3          34.928335       76.335689       12.812532
-  C4          35.782970       75.726983       11.885579
-  C5          36.988214       75.158206       12.313380
-  C6          37.338630       75.197158       13.668217
-  H11         36.754185       75.835308       15.640136
-  H21         34.619002       76.843754       14.882494
-  H31         33.998203       76.774380       12.482774
-  H41         35.512780       75.697539       10.840613
-  H51         37.647963       74.689093       11.598254
-  H61         38.268569       74.757489       13.998058
-  C1          70.698397       43.827631       66.227920
-  C2          71.014925       45.120813       66.660752
-  C3          72.331057       45.436591       67.018481
-  C4          73.330662       44.459189       66.943379
-  C5          73.013872       43.166027       66.511512
-  C6          71.697739       42.850248       66.153783
-  H11         69.683226       43.584045       65.952407
-  H21         70.243948       45.875160       66.718158
-  H31         72.575252       46.434525       67.351400
-  H41         74.345571       44.702794       67.219857
-  H51         73.784849       42.411679       66.454106
-  H61         71.453807       41.852296       65.819899
-  C1          57.208831       27.297751        7.825242
-  C2          57.530329       25.950944        8.031642
-  C3          56.546531       24.965961        7.883850
-  C4          55.241236       25.327786        7.529658
-  C5          54.919705       26.674470        7.324250
-  C6          55.903502       27.659453        7.472042
-  H11         57.967545       28.057411        7.939627
-  H21         58.537480       25.671584        8.304306
-  H31         56.794968       23.926941        8.042129
-  H41         54.482489       24.568003        7.416265
-  H51         53.912554       26.953831        7.051586
-  H61         55.655099       28.698596        7.312771
-  C1          44.040163       74.312204       76.314010
-  C2          42.819789       74.390229       76.995516
-  C3          42.452239       75.577945       77.639045
-  C4          43.305064       76.687635       77.601067
-  C5          44.525613       76.609188       76.920451
-  C6          44.893163       75.421472       76.276922
-  H11         44.323754       73.396016       75.818036
-  H21         42.161445       73.534372       77.024381
-  H31         41.510305       75.638276       78.163884
-  H41         43.021648       77.603401       78.097931
-  H51         45.183957       77.465045       76.891586
-  H61         45.834922       75.361563       75.751194
-  C1          21.348389       54.169732       52.154683
-  C2          21.701005       52.880255       52.570331
-  C3          23.050659       52.525957       52.683456
-  C4          24.047697       53.461135       52.380933
-  C5          23.695007       54.750048       51.964462
-  C6          22.345353       55.104346       51.851337
-  H11         20.307440       54.442800       52.067079
-  H21         20.931893       52.158840       52.804358
-  H31         23.322495       51.531474       53.005087
-  H41         25.088572       53.187503       52.467714
-  H51         24.464119       55.471463       51.730435
-  H61         22.073591       56.099393       51.530529
-  C1          26.197950       69.277423        8.235662
-  C2          27.259753       69.918617        7.586590
-  C3          28.327724       69.167228        7.081869
-  C4          28.333892       67.774644        7.226220
-  C5          27.272677       67.133782        7.876030
-  C6          26.204706       67.885171        8.380751
-  H11         25.374490       69.857033        8.625253
-  H21         27.254836       70.992943        7.474602
-  H31         29.146266       69.661944        6.580290
-  H41         29.157939       67.195366        6.837367
-  H51         27.277594       66.059456        7.988018
-  H61         25.385575       67.390124        8.881593
-  C1          67.455021       39.524735       72.123171
-  C2          68.519078       40.144181       71.456897
-  C3          69.110328       39.521178       70.351374
-  C4          68.637522       38.278730       69.912124
-  C5          67.574272       37.659067       70.578947
-  C6          66.983022       38.282069       71.684470
-  H11         66.999317       40.005102       72.976046
-  H21         68.883558       41.103027       71.795289
-  H31         69.930512       39.999658       69.836890
-  H41         69.094033       37.798145       69.059798
-  H51         67.209793       36.700220       70.240555
-  H61         66.162031       37.803807       72.198405
-  C1           4.772877       61.080316       30.441400
-  C2           5.330659       61.713812       29.324524
-  C3           5.046592       63.060692       29.069354
-  C4           4.204744       63.774076       29.931060
-  C5           3.646374       63.140317       31.047172
-  C6           3.930440       61.793437       31.302342
-  H11          4.991693       60.041417       30.637927
-  H21          5.980663       61.163728       28.659961
-  H31          5.477780       63.549507       28.208264
-  H41          3.985340       64.812711       29.733769
-  H51          2.996370       63.690401       31.711735
-  H61          3.499841       61.304886       32.164196
-  C1          76.374200       27.099629       38.604675
-  C2          77.400333       26.149561       38.670050
-  C3          77.533476       25.340145       39.804514
-  C4          76.640487       25.480795       40.873603
-  C5          75.615163       26.431378       40.808507
-  C6          75.482020       27.240795       39.674043
-  H11         76.271807       27.724133       37.729847
-  H21         78.088983       26.040509       37.845059
-  H31         78.324519       24.606588       39.854351
-  H41         76.743689       24.856807       41.748710
-  H51         74.926514       26.540431       41.633498
-  H61         74.690168       27.973836       39.623927
-  C1          47.762159        7.110335       60.494537
-  C2          48.347009        5.929705       60.967733
-  C3          48.816273        4.969746       60.063212
-  C4          48.700688        5.190416       58.685493
-  C5          48.115067        6.370450       58.212521
-  C6          47.645802        7.330409       59.117043
-  H11         47.399902        7.850494       61.192211
-  H21         48.436811        5.759592       62.030625
-  H31         49.268333        4.059474       60.428429
-  H41         49.062174        4.449662       57.988044
-  H51         48.025265        6.540563       57.149630
-  H61         47.194514        8.241277       58.751601
-  C1          23.350138       77.181586       56.994509
-  C2          23.602396       78.262954       57.847071
-  C3          24.637143       79.159069       57.553528
-  C4          25.419632       78.973817       56.407423
-  C5          25.167923       77.892067       55.555604
-  C6          24.133176       76.995952       55.849147
-  H11         22.552320       76.490266       57.221172
-  H21         22.998387       78.406357       58.731010
-  H31         24.830952       79.993792       58.210804
-  H41         26.217999       79.664755       56.181503
-  H51         25.771932       77.748664       54.671665
-  H61         23.938818       76.161611       55.191128
-  C1          61.748925       34.659583       28.793291
-  C2          62.183774       34.457279       30.108521
-  C3          61.303398       34.666471       31.176729
-  C4          59.988173       35.077966       30.929707
-  C5          59.553810       35.281110       29.614718
-  C6          60.434185       35.071918       28.546510
-  H11         62.428086       34.498602       27.969495
-  H21         63.198272       34.139213       30.299225
-  H31         61.638735       34.509385       32.191229
-  H41         59.309497       35.239787       31.753744
-  H51         58.539311       35.599177       29.424014
-  H61         60.098363       35.228164       27.531769
-  C1          20.424924       22.860619       14.405888
-  C2          19.964320       21.541982       14.311586
-  C3          20.787183       20.482828       14.712808
-  C4          22.070651       20.742310       15.208332
-  C5          22.531401       22.060691       15.301678
-  C6          21.708538       23.119845       14.900456
-  H11         19.790381       23.677427       14.096059
-  H21         18.973906       21.341673       13.929881
-  H31         20.431312       19.465711       14.640932
-  H41         22.705340       19.925247       15.517205
-  H51         23.521815       22.261000       15.683383
-  H61         22.064263       24.137217       14.973288
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT
deleted file mode 100644
index f0e39ec90a..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT
+++ /dev/null
@@ -1,5 +0,0 @@
-You can use packmol to create a file containing the atomic coordinates
-for a system of ethylene mixed with benzene using this command:
-
-packmol < mix_ethylene+benzene.inp
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
deleted file mode 100644
index 1a727ff40c..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz
+++ /dev/null
@@ -1,14 +0,0 @@
-12
-  Benzene
-C1      5.274   1.999  -8.568
-C2      6.627   2.018  -8.209
-C3      7.366   0.829  -8.202
-C4      6.752  -0.379  -8.554
-C5      5.399  -0.398  -8.912
-C6      4.660   0.791  -8.919
-H11     4.704   2.916  -8.573
-H21     7.101   2.950  -7.938
-H31     8.410   0.844  -7.926
-H41     7.322  -1.296  -8.548
-H51     4.925  -1.330  -9.183
-H61     3.616   0.776  -9.196
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
deleted file mode 100644
index 35326fe81f..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz
+++ /dev/null
@@ -1,8 +0,0 @@
-6
-  Ethylene
-C1    -0.6695    0.000000  0.000000
-C2     0.6695    0.000000  0.000000
-H11   -1.234217 -0.854458  0.000000
-H12   -1.234217  0.854458  0.000000
-H21    1.234217 -0.854458  0.000000
-H22    1.234217  0.854458  0.000000
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
deleted file mode 100644
index 76202ebf30..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp
+++ /dev/null
@@ -1,31 +0,0 @@
-#
-# A mixture of ethylene and benzene
-#
-
-# All the atoms from diferent molecules will be separated at least 2.0
-# Anstroms at the solution.
-
-tolerance 2.0
-
-# The file type of input and output files is XYZ
-
-filetype xyz
-
-# The name of the output file
-
-output system.xyz
-
-# 1000 water molecules and 500 urea molecules will be put in a box
-# defined by the minimum coordinates x, y and z = 0. 0. 0. and maximum
-# coordinates 80. 80. 80. That is, they will be put in a cube of side
-# 80. (the keyword "inside cube 0. 0. 0. 80.") could be used as well.
-
-structure ethylene.xyz
-  number 1000 
-  inside box 0. 0. 0. 80. 80. 80. 
-end structure
-
-structure benzene.xyz
-  number 500
-  inside box 0. 0. 0. 80. 80. 80. 
-end structure
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
deleted file mode 100644
index 1066f810d7..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# -- simulation protocol --
-
-timestep        1.0
-
-print "---------------------------------------------------------------------------"
-print "First, use Langevin dynamics to randomize the initial shape of the molecules"
-print "(This is not really necessary, but it seems to speed up equilibration.)"
-print "---------------------------------------------------------------------------"
-
-fix fxlan all langevin  300.0 300.0  120  123456  # temp: 300 K
-fix fxnph all nph  iso 50.0 50.0 1000.0   # pressure: 50 barr
-run 2000
-unfix fxlan
-unfix fxnph
-
-print "---------------------------------------------------------------------------"
-print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---"
-print "---------------------------------------------------------------------------"
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-# temperature: 300 K, pressure: 50 barr
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0
-thermo          100
-#thermo_modify  flush yes
-
-run             200000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
deleted file mode 100644
index 2f3b81c186..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# OPLSAA atom charges are stored in a separate file.
-# Load that file now:
-
-include         "system.in.charges"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		200000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README.TXT
deleted file mode 100644
index eceba67ef6..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README.TXT
+++ /dev/null
@@ -1,43 +0,0 @@
-This example is a simple simulation of many long alkane chains (hexadecane) in a
-box at room temperature and atmospheric pressure.  Please read "WARNING.TXT".
-
-NOTE: This particular example uses the OPLSAA force-field
-      However, moltemplate is not limited to OPLSAA.
-
-1) Create the "system.data", "system.in.init", and "system.in.settings"
-files which LAMMPS will read by running:
-
-moltemplate.sh system.lt
-
-
-2) Run LAMMPS in this order:
-
-lmp_mpi -i run.in.min   # minimize the energy (to avoid atom overlap) before...
-lmp_mpi -i run.in.npt   # running the simulation at constant pressure
-lmp_mpi -i run.in.nvt   # running the simulation at constant temperature
-
-(The name of the LAMMPS executable, eg "lmp_mpi", may vary.)
-
----- Details ----
-
-The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains
-use the OPLSAA force-field.  This means that when we define these molecules, 
-we only specify the atom names, bond list, and coordinates.  
-We do not have to list the atom charges, angles, dihedrals, or impropers.
-The rules for creating atomic charge and angle topology are contained in
-the "loplsaa.lt" file created by step 3) above.  The "ch2group.lt", 
-"ch3group.lt", and "hexadecane.lt" files all refer to "loplsaa.lt", 
-(as well as the "OPLSAA" force-field object which it defines).  Excerpt:
-
-import "loplsaa.lt"
-CH2 inherits OPLSAA { ... 
-CH3 inherits OPLSAA { ... 
-Hexadecane inherits OPLSAA { ... 
-
-Alternatively, you can manually define a list of angles, dihedrals, and
-improper interactions in these files, instead of asking the force-field
-to generate them for you.  You can also specify some of the angles and
-dihedrals explicitly, and let the force-field handle the rest.
-(Many of the examples which come with moltemplate do this.)
-
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_run.sh
deleted file mode 100755
index 5f82866644..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_setup.sh
deleted file mode 100755
index 33b505dbb9..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT
deleted file mode 100644
index c92b2592a6..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/WARNING.TXT
+++ /dev/null
@@ -1,15 +0,0 @@
-# -------- WARNING: --------
-
-This software is experimental, and the force-fields and equilbration protocols
-have not been tested carefully by me.  There is no gaurantee that the simulation
-will reproduce the behavior of real hexadecane molecules, 
-(or even of hexadecane molecules simulated using AMBER, which should
- be using the same force-field).
-
-# -------- REQUEST FOR HELP: --------
-
-However, if you notice a problem with this example, please report it.
-Peer-review is the only way to improve this software (or any software).
-Other suggestions are also welcome!
-
-(Contact jewett.aij@gmail.com, 2014-12-16)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
deleted file mode 100644
index 510b7e111a..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt
+++ /dev/null
@@ -1,82 +0,0 @@
-# This file contains a definition for the "CH2" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory:
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-import "loplsaa.lt"   # <-- custom parameters for long alkane chains taken from
-                      #     Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 
-		      #     To use the ordinary OPLSAA force field parameters,
-		      #     (instead of the Sui et al. parameters), change the
-		      #     atom types below from "@atom:81L","@atom:85LCH2" to
-		      #     "@atom:81" and "@atom:85"  (defined in "oplsaa.lt")
-
-
-
-# Then define "CH2":
-
-
-CH2 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:81L    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85LCH2 0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85LCH2 0.0  0.000000     0.631044     -0.892431
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-  }
-
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
-  # which is usually located in the "src/moltemplate_force_fields/" subdirectory
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
-  # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  # of a larger molecule, and (if so) to use the larger parent object's 
-  # molecule id number as it's own.
-
-} # CH2
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH2.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
deleted file mode 100644
index b01c8c0cd2..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt
+++ /dev/null
@@ -1,83 +0,0 @@
-# This file contains a definition for the "CH3" molecular subunit.
-
-# First, load the OPLS force field parameters we will need.
-# These 2 files are located in the "src/moltemplate_force_fields/" subdirectory:
-
-import "oplsaa.lt"    # <-- defines the standard "OPLSAA" force field
-import "loplsaa.lt"   # <-- custom parameters for long alkane chains taken from
-                      #     Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 
-		      #     To use the ordinary OPLSAA force field parameters,
-		      #     (instead of the Sui et al. parameters), change the
-		      #     atom types below from "@atom:80L","@atom:85LCH3" to
-		      #     "@atom:80" and "@atom:85"  (defined in "oplsaa.lt")
-
-
-
-# Then define "CH3":
-
-
-CH3 inherits OPLSAA {
-
-  # atom-id  mol-id   atom-type  charge   x             y                z
-
-  write("Data Atoms") {
-    $atom:C  $mol:... @atom:80L    0.0  0.000000     0.000000      0.000000
-    $atom:H1 $mol:... @atom:85LCH3 0.0  0.000000     0.631044      0.892431
-    $atom:H2 $mol:... @atom:85LCH3 0.0  0.000000     0.631044     -0.892431
-    $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431    -0.631044      0.000000
-  }
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-  }
-
-  # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt",
-  #    @atom:80L     "Alkane CH3- (LOPLS CT_CH3)"
-  #    @atom:81L     "Alkane -CH2- (LOPLS CT_CH2)"
-  #    @atom:85LCH3  "Alkane H-C CH3 (LOPLS HC_CH3)"
-  #    @atom:85LCH2  "Alkane H-C CH2 (LOPLS HC_CH2)"
-  # In this example, atomic charges are generated by atom type (according to the
-  # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now.
-  # The "..." in "$mol:..." tells moltemplate that this molecule may be part
-  # of a larger molecule, and (if so) to use the larger parent object's 
-  # molecule id number as it's own.
-
-} # CH3
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# Optional: Shift all the coordinates in the +Y direction by 0.4431163.
-#           This way, the carbon atom is no longer located at 0,0,0, but the
-#           axis of an alkane chain containing this monomer is at 0,0,0.
-#           (This makes it more convenient to construct a polymer later.
-#            If this is confusing, then simply add 0.4431163 to the Y 
-#            coordinates in the "Data Atoms" section above.)
-
-CH3.move(0,0.4431163,0)
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163
-# DeltaZh = Lch*sin(theta/2)  # = 0.892431
-# DeltaYh = Lch*cos(theta/2)  # = 0.631044
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
deleted file mode 100644
index 96e9e6b4bf..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt
+++ /dev/null
@@ -1,79 +0,0 @@
-# This example looks complicated because I split the
-# hexadecane molecule into individual CH2 and CH3 monomers.
-#
-# I defined it this way so that you can easily modify 
-# it to change the length of the alkane chain.
-
-
-import "oplsaa.lt"    # load the "OPLSAA" force-field information
-import "ch2group.lt"  # load the definition of the "CH2" object
-import "ch3group.lt"  # load the definition of the "CH3" object
-
-
-
-Hexadecane inherits OPLSAA {
-
-
-  create_var {$mol}  # optional:force all monomers to share the same molecule-ID
-
-
-  # Now create an array of 16 "CH2" objects distributed along the X axis
-
-  monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0)
-
-  #   Each monomer is rotated 180 degrees with respect to the previous
-  #   monomer, and then moved 1.2533223 Angstroms down the X axis.
-
-  # ---- Now, modify the ends: ---
-  # Delete the CH2 groups at the beginning and end, and replace them with CH3.
-
-  delete monomers[0]
-  delete monomers[15]
-
-  monomers[0] = new CH3
-  monomers[15] = new CH3
-
-  # Move the CH3 groups to the correct location at either end of the chain:
-
-  monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0)
-  # Note: 18.7998345 = (16-1) * 1.2533223
-
-
-  # Now add a list of bonds connecting the carbon atoms together:
-
-  write('Data Bond List') {
-    $bond:b1  $atom:monomers[0]/C $atom:monomers[1]/C
-    $bond:b2  $atom:monomers[1]/C $atom:monomers[2]/C
-    $bond:b3  $atom:monomers[2]/C $atom:monomers[3]/C
-    $bond:b4  $atom:monomers[3]/C $atom:monomers[4]/C
-    $bond:b5  $atom:monomers[4]/C $atom:monomers[5]/C
-    $bond:b6  $atom:monomers[5]/C $atom:monomers[6]/C
-    $bond:b7  $atom:monomers[6]/C $atom:monomers[7]/C
-    $bond:b8  $atom:monomers[7]/C $atom:monomers[8]/C
-    $bond:b9   $atom:monomers[8]/C $atom:monomers[9]/C
-    $bond:b10  $atom:monomers[9]/C $atom:monomers[10]/C
-    $bond:b11  $atom:monomers[10]/C $atom:monomers[11]/C
-    $bond:b12  $atom:monomers[11]/C $atom:monomers[12]/C
-    $bond:b13  $atom:monomers[12]/C $atom:monomers[13]/C
-    $bond:b14  $atom:monomers[13]/C $atom:monomers[14]/C
-    $bond:b15  $atom:monomers[14]/C $atom:monomers[15]/C
-  }
-
-} # Hexadecane
-
-
-
-
-
-
-
-
-######### (scratchwork calculations for the atomic coordinates) #########
-# Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
-# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
-# DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index 5b6e32d845..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,108 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the 
-"ethylene" example.  (However, these instructions should work 
-for other molecules too.)
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with ethylene, you would delete every line
-beginning with the word "atom", except for these two lines:
-
-
-atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
-atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
-atom         85   46    HC    "Alkane H-C"                   1     1.008    1
-
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on
- when you downloaded "oplsaa.prm".)
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "ethyelene.lt":
-
-import "oplsaa.lt"
-Ethylene inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Jason Lambert and Andrew Jewett
-December 14 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index 1260acdbd3..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,151 +0,0 @@
-#   This file is a heavily redacted version of the "oplsaa.prm" file distributed
-# with TINKER (Downloaded April, 2014).  This version only contains information
-# relevant to alkane chains.  The complete version of that file works with most
-# small organic molecules and you can use that file with moltemplate too.
-# Unfortunately, I do not own or have permission to distribute that file.  
-# You can download the latest complete version of that file here:
-#
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-#
-#   When building your own molecules, you should download this file, and delete
-# only the lines from the "atoms" section which you don't need. (But leave the
-# rest of that file alone.  I deleted other sections of this file here in order
-# to reduce the file size, but this is not necessary.)
-#
-# Rename the resulting file "oplsaa_subset.prm"
-#
-# Then you can create an oplsaa.lt file (which moltemplate.sh needs) this way:
-#   oplsaa_moltemplate.py oplsaa_subset.prm
-#
-# Then copy the newly created "oplsa.lt" file to the directory where you
-# plan to run moltemplate, and run moltemplate:
-#   moltemplate system.lt
-
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         80   13    CT    "Alkane CH3-"                  6    12.011    4
-atom         81   13    CT    "Alkane -CH2-"                 6    12.011    4
-atom         85   46    HC    "Alkane H-C"                   1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw          80               3.5000     0.0660
-vdw          81               3.5000     0.0660
-vdw          85               2.5000     0.0300
-
-
-bond         13   13          268.00     1.5290
-bond         13   46          340.00     1.0900
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        13   13   13      58.35     112.70
-angle        46   13   46      33.00     107.80
-angle        13   13   46      37.50     110.70
-
-
-      ############################
-      ##                        ##
-      ##  Torsional Parameters  ##
-      ##                        ##
-      ############################
-
-
-    ###################################################################
-    ##                                                               ##
-    ##  Alternative Torsional Parameter Values for Use with OPLS-AA  ##
-    ##                                                               ##
-    ##  For some torsions, OPLS-AA has multiple possible parameter   ##
-    ##  values; the list below shows functional groups for which     ##
-    ##  these alternate (commented) values should be preferred; the  ##
-    ##  values are in the same order as in the full parameter list   ##
-    ##                                                               ##
-    ##   13   13   13   13      hydrocarbon (default)                ##
-    ##   13   13   13   13      perfluoroalkane                      ##
-    ##                                                               ##
-    ###################################################################
-
-
-torsion       0   13   13   13      1.711 0.0 1  -0.500 180.0 2   0.663 0.0 3
-#torsion      0   13   13   13     -1.336 0.0 1   0.000 180.0 2   0.000 0.0 3
-torsion      13   13   13   13      1.300 0.0 1  -0.050 180.0 2   0.200 0.0 3
-#torsion   13   13   13   13  6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
-torsion      13   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-torsion      46   13   13   46      0.000 0.0 1   0.000 180.0 2   0.300 0.0 3
-
-
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge       80              -0.1800
-charge       81              -0.1200
-charge       85               0.0600
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
deleted file mode 100644
index 4e0cfaec69..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,18 +0,0 @@
-import "hexadecane.lt"  # <- defines the "Hexadecane" molecule type.
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  62.4  xlo xhi
-   0.0  62.4  ylo yhi
-   0.0  62.4  zlo zhi
-}
-
-molecules = new Hexadecane [12].move(0, 0, 5.2)
-                           [12].move(0, 5.2, 0)
-                           [2].move(31.2, 0, 0)
-
-
-# NOTE: The spacing between molecules is large.  There should be extra room to
-# move during the initial stages of equilibration.  However, you will have to
-# run the simulation at NPT conditions later to compress the system to a 
-# more realistic density.
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt
deleted file mode 100644
index 1b1a28fabc..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.npt
+++ /dev/null
@@ -1,87 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# To avoid explosions, I have a 4-step equilibraion process (expand, minimize, 
-# reorient, compress).  The system (as defined in the "system.data" file) 
-# is already expanded.  That means there are 3 steps left:
-
-dump            dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz
-thermo          50
-
-# -- Equilibration: part 1: initial minimization --
-
-# Note: In general, it's always a good idea to minimize the system at first.
-
-minimize 1.0e-5 1.0e-7 100000 400000
-undump          dumpeq1
-
-write_data   system_after_eq1_min.data
-
-# -- Equilibration part 2: reorienting the molecules (NVT) --
-
-timestep        1.0
-dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz
-
-# Run the system at high temperature (at constant volume) to reorient the
-# the molecules (which would otherwise be pointing in the same direction).
-
-# To speed it up, I randomize the atomic positions for a few thousand steps 
-# using fix langevin (and fix nve).  Then I switch to fix nvt (Nose-Hoover).
-# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.)
-
-
-fix fxlan all langevin  900.0 900.0  120 48279
-fix fxnve all nve
-
-run             4000
-
-unfix fxlan
-unfix fxnve
-# Now continue the simulation at high temperature using fix nvt (Nose-Hoover).
-fix fxnvt all nvt temp 900.0 900.0 100.0
-
-run             50000
-undump dumpeq2
-
-
-write_data   system_after_eq2_reorient.data
-
-unfix fxnvt
-
-# -- equilibration part 3: Equilibrating the density (NPT) --
-
-# Originally, the simulation box (in "system.data" and "system.lt") was 
-# unrealistically large.  The spacing between the molecules was large also.
-# I did this to enable the molecules to move freely and reorient themselves.
-# After doing that, we should run the simulation under NPT conditions to 
-# allow the simulation box to contract to it's natural size.  We do that here:
-# We begin the simulation at 100 barr (a relatively low pressure), and
-# slowly decrease it to 1 barr, maintianing the temperature at 300K.
-
-dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz
-fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0
-
-timestep        1.0
-run             100000
-
-write_data   system_after_eq3_npt.data
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt
deleted file mode 100644
index 38815745c5..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/hexadecane/run.in.nvt
+++ /dev/null
@@ -1,44 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_eq3_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-include         system.in.charges
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 350.0 350.0 500.0 tchain 1
-thermo          100
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT
deleted file mode 100644
index 9f9e9d0994..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README.TXT
+++ /dev/null
@@ -1,24 +0,0 @@
-This example demonstrates how to build a simulation containing a box of methane.
-(Not a very interesting example.)
-
----- Details ----
-
-The methane molecules in this example use the OPLSAA force-field.
-This means that the database of force-field parameters in "oplsaa.lt"
-will be used to generate angles, dihedrals, and impropers.
-The "moltemplate_files/methane.lt" file 
-contains these lines which refer to OPLSAA:
-
-import "oplsaa.lt"
-Methane inherits OPLSAA { ...
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh
deleted file mode 100755
index 5f82866644..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh
deleted file mode 100755
index 6aa6c06f4c..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt
deleted file mode 100644
index bb8f0469cf..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "oplsaa.lt"
-
-# Atom type numbers are from the "oplsaa_subset.prm" 
-# file used to generate "oplsaa.lt".
-
-# atom         83   13    CT    "Methane CH4"
-# atom         85   46    HC    "Alkane H-C"
-
-Methane inherits OPLSAA {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:C  $mol:. @atom:83   0.0   0.000000   0.000000   0.000000
-    $atom:H1 $mol:. @atom:85   0.0   0.000000   0.000000   1.089000
-    $atom:H2 $mol:. @atom:85   0.0   1.026719   0.000000  -0.363000
-    $atom:H3 $mol:. @atom:85   0.0  -0.513360  -0.889165  -0.363000
-    $atom:H4 $mol:. @atom:85   0.0  -0.513360   0.889165  -0.363000
-  }
-
-  #  Charges will be assigned by OPLSAA, so we leave them 0.0 here.
-  #
-  #  (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
-  #   The "." simply means this molecule is not a part of a larger molecule.)
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-    $bond:CH4 $atom:C $atom:H4
-  }
-
-} # Methane
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index 3336341da8..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,108 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the "Methane" 
-molecule.  (However, these instructions should work for other molecules too.)
-
---- Instructions ---
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with methane, you would delete every line
-beginning with the word "atom", except for these two lines:
-
-
-atom         83   13    CT    "Methane CH4"                  6    12.011    4
-atom         85   46    HC    "Alkane H-C"                   1     1.008    1
-
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on
- when you downloaded "oplsaa.prm".)
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "methane.lt":
-
-import "oplsaa.lt"
-Methane inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Andrew Jewett and Jason Lambert
-May, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index 5f982059b3..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,115 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation
-# (I also deleted some other lines from that file data to reduce the file size,
-#  but doing that is not necessary.)
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newtonâ€like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-# Note:
-# In this example, I am only using OPLSAA to lookup force-field parameters 
-# for methane.  (The water molecules in this example do not need OPLSAA.)
-# So I deleted all of the lines beginning with "atom" except these two:
-
-atom         83   13    CT    "Methane CH4"                  6    12.011    4
-atom         85   46    HC    "Alkane H-C"                   1     1.008    1
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw          83               3.5000     0.0660
-vdw          85               2.5000     0.0300
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond         13   46          340.00     1.0900
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        46   13   46      33.00     107.80
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge       83              -0.2400
-charge       85               0.0600
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt
deleted file mode 100644
index 7c846cd937..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,15 +0,0 @@
-import "methane.lt"  # <- defines the "Methane" molecule type (uses OPLSAA)
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  103.5  xlo xhi
-   0.0  103.5  ylo yhi
-   0.0  103.5  zlo zhi
-}
-
-# Now add methane molecules:
-
-methanes = new Methane [10].move(0, 0, 10.35)
-                       [10].move(0, 10.35, 0)
-                       [10].move(10.35, 0, 0)
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt
deleted file mode 100644
index 208d4b681f..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.npt
+++ /dev/null
@@ -1,51 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-#       (The "fShakeSPCE" fix was defined in system.in.settings. 
-#        It is incompatible with "minimize", so we disable it first.)
-#unfix         fShakeSPCE
-thermo        500
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# Now read "system.in.settings" in order to enable fShakeSPCE again:
-#include       system.in.settings
-
-# Optional: write the coordinates after minimization
-write_data   system_after_min.data
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-
-run             500000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt
deleted file mode 100644
index a4f382118f..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/methane/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# (The "write_restart" and "reagd_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_restart   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
deleted file mode 100644
index 5ad3a04b50..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README.TXT
+++ /dev/null
@@ -1,30 +0,0 @@
-This example contains a mixture of water(SPCE) and methane.
-The methane molecules use OPLSAA force-field, but the water molecules do not.
-
----- Details ----
-
-The methane molecules in this example use the OPLSAA force-field.
-This means that the database of force-field parameters in "oplsaa.lt"
-will be used to generate angles, dihedrals, and impropers.
-The "moltemplate_files/methane.lt" file 
-contains these lines which refer to OPLSAA:
-
-import "oplsaa.lt"
-Methane inherits OPLSAA { ...
-
-However the "SPCE" (water) molecules does NOT use a database to look up the
-force-field parameters for this tiny molecule.
-Instead, the "moltemplate_files/spce.lt" file declares all of the angle
-interactions, atom properties and force-field parameters for water explicitly.
-(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".)
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
deleted file mode 100755
index 5f82866644..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
deleted file mode 100755
index 6aa6c06f4c..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
deleted file mode 100644
index bb8f0469cf..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt
+++ /dev/null
@@ -1,32 +0,0 @@
-import "oplsaa.lt"
-
-# Atom type numbers are from the "oplsaa_subset.prm" 
-# file used to generate "oplsaa.lt".
-
-# atom         83   13    CT    "Methane CH4"
-# atom         85   46    HC    "Alkane H-C"
-
-Methane inherits OPLSAA {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:C  $mol:. @atom:83   0.0   0.000000   0.000000   0.000000
-    $atom:H1 $mol:. @atom:85   0.0   0.000000   0.000000   1.089000
-    $atom:H2 $mol:. @atom:85   0.0   1.026719   0.000000  -0.363000
-    $atom:H3 $mol:. @atom:85   0.0  -0.513360  -0.889165  -0.363000
-    $atom:H4 $mol:. @atom:85   0.0  -0.513360   0.889165  -0.363000
-  }
-
-  #  Charges will be assigned by OPLSAA, so we leave them 0.0 here.
-  #
-  #  (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
-  #   The "." simply means this molecule is not a part of a larger molecule.)
-
-  write('Data Bond List') {
-    $bond:CH1 $atom:C $atom:H1
-    $bond:CH2 $atom:C $atom:H2
-    $bond:CH3 $atom:C $atom:H3
-    $bond:CH4 $atom:C $atom:H4
-  }
-
-} # Methane
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index 0bc46d88c8..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,111 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the "Methane" 
-molecule.  (However, these instructions should work for other molecules too.)
-Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA
-database to look up the force-field parameters, so I did not include water
-atom types in the "oplsaa_subset.prm".
-
---- Instructions ---
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with methane, you would delete every line
-beginning with the word "atom", except for these two lines:
-
-
-atom         83   13    CT    "Methane CH4"                  6    12.011    4
-atom         85   46    HC    "Alkane H-C"                   1     1.008    1
-
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on
- when you downloaded "oplsaa.prm".)
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "methane.lt":
-
-import "oplsaa.lt"
-Methane inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 2 charge -0.42
-set type 3 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Andrew Jewett and Jason Lambert
-May, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index fee34956bc..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,126 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation.
-# (I also deleted some other lines from that file data to reduce the file size,
-#  but doing that is not necessary.)
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newtonâ€like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-# Note:
-# In this example, I am only using OPLSAA to lookup force-field parameters 
-# for methane.  (The water molecules in this example do not need OPLSAA.)
-# So I deleted all of the lines beginning with "atom" except these two:
-
-atom         83   13    CT    "Methane CH4"                  6    12.011    4
-atom         85   46    HC    "Alkane H-C"                   1     1.008    1
-
-# NOTE: You can use the OPLSAA force field to look up SPC water parameters as
-#       In that case, you could do this by uncommenting these next two lines:
-# atom         76   42    OW    "SPC Water O"                  8    15.999    2
-# atom         77   43    HW    "SPC Water H"                  1     1.008    1
-
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw          83               3.5000     0.0660
-vdw          85               2.5000     0.0300
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond         13   46          340.00     1.0900
-bond         42   43          600.00     1.0000
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        46   13   46      33.00     107.80
-angle        43   42   43      75.00     109.47
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge       76              -0.8200
-charge       77               0.4100
-charge       83              -0.2400
-charge       85               0.0600
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
deleted file mode 100644
index fdf6172a4b..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 600.0   1.0 
-    angle_coeff  @angle:HOH   harmonic                 75.0    109.47
-    pair_coeff   @atom:O @atom:O  lj/cut/coul/long     0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/cut/coul/long     0.0     0.0
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/cut/coul/long 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
deleted file mode 100644
index 3957d08eb7..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,26 +0,0 @@
-import "spce.lt"     # <- defines the "SPCE" (water) molecule type.
-import "methane.lt"  # <- defines the "Methane" molecule type (uses OPLSAA)
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  41.50  xlo xhi
-   0.0  41.50  ylo yhi
-   0.0  41.50  zlo zhi
-}
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-waters = new SPCE [12].move(0.00, 0.00, 3.45) 
-                  [12].move(0.00, 3.45, 0.00) 
-                  [12].move(3.45, 0.00, 0.00)
-
-# Now add methane molecules:
-
-methanes = new Methane [4].move(0, 0, 10.35)
-                       [4].move(0, 10.35, 0)
-                       [4].move(10.35, 0, 0)
-
-# Move the methane molecules slightly to reduce overlap with the water
-methanes[*][*][*].move(1.725, 1.725, 1.725)
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt
deleted file mode 100644
index df9c1f95f2..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt
+++ /dev/null
@@ -1,52 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-#       (The "fShakeSPCE" fix was defined in system.in.settings. 
-#        It is incompatible with "minimize", so we disable it first.)
-unfix         fShakeSPCE
-thermo        50
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# Now read "system.in.settings" in order to enable fShakeSPCE again:
-include       system.in.settings
-
-# Optional: write the coordinates after minimization
-write_data   system_after_min.data
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             2000000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
deleted file mode 100644
index 9652779bb0..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT
deleted file mode 100644
index 292d9d0ec0..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT
+++ /dev/null
@@ -1,18 +0,0 @@
-The purpose of this example is to test the density of water 
-constructed using the OPLSAA force-field.  (I think this is SPC water, not SPCE)
-
-I just wanted some kind of sanity check to make sure we are converting
-the OPLSAA parameters into moltemplate/LAMMPS format correctly.
-
-The "TEST_density_estimate.txt" contains the results of that test.
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
deleted file mode 100755
index 71a18b0ab2..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh
+++ /dev/null
@@ -1,20 +0,0 @@
-# --- Running LAMMPS ---
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # simulation at constant volume
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
deleted file mode 100755
index 6aa6c06f4c..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
-
-
-
-
-# Optional:
-# Note: The system.data and system.in.settings files contain extra information
-# for atoms defined in OPLSAA which you are not using in this simulation.  This
-# is harmless, but if you to delete this information from your 
-# system.in.settings and system.in.data files, follow the instructions in
-# this script: "optional_cleanup/README_remove_irrelevant_info.sh"
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
deleted file mode 100644
index 9dc50b389e..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt
+++ /dev/null
@@ -1,20 +0,0 @@
-This system contains 1728 water molecules
-(This is SPC water I think.)
-
-Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm.
-(that's when it crashed.  I'll worry about why later...)
-
-Anyway, the average volume was 52149.8 (in Angstroms^3)
-(for the last 80000 timesteps, after it had equilibrated)
-
-Given that the mass of water is 18.0154 grams per mole, I'm getting
-this value for the density:
-
-density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6)
-        = 0.991 (in grams per mL)
-
-I'm only looking for gross errors in the OPLSAA force-field.
-So I'm satisfied with a 1% error.
-But I realize this is not a particularly rigorous test.
-
-Andrew 2014-5-21
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
deleted file mode 100644
index d5e469af37..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT
+++ /dev/null
@@ -1,3 +0,0 @@
-
-OPLSAA force-field conversion tools provided by Jason Lambert.
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT
deleted file mode 100644
index 8ae373d713..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT
+++ /dev/null
@@ -1,115 +0,0 @@
-This directory contains instructions for creating a a moltemplate file
-("oplsaa.lt") containing force-field definitions relevant to the "Methane" 
-molecule.  (However, these instructions should work for other molecules too.)
-Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA
-database to look up the force-field parameters, so I did not include water
-atom types in the "oplsaa_subset.prm".
-
---- Instructions ---
-
-First, check and see if there is an "oplsaa_subset.prm" file present.
-If not, then download this file:
-
-http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-   This file is also available here:
-http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm
-
-and save this file as "oplsaa_subset.prm".  Then you must EDIT THIS FILE
-so that it only contains atom types you plan to have in your simulation
-(see below for details).  Then run the opls_moltemplate.py script this way:
-
-
-oplsaa_moltemplate.py  oplsaa_subset.prm
-
-
-This will create a file named "oplsaa.lt"
-Look over the newly created "oplsaa.lt" file.
-Then move this file to wherever you plan to run moltemplate.  For example:
-
-mv -f oplsaa.lt ..
-
------ DETAILS: Editing the "oplsaa_subset.prm" file -------
-
-Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm"
-file (or "oplsaa_subset.prm file) and eliminate atom types which do not 
-correspond to any of the atoms in your simulation.  This means you must
-look for lines near the beginning of this file which begin with the word "atom"
-and refer to atom types which appear in the simulation you plan to run.  All
-other lines (beginning with the word "atom") must be deleted or commented out.
-(Leave the rest of the file alone.)
-
-For example:
-If you were working with methane and SPC water, you would delete every line
-beginning with the word "atom", except for these two lines:
-
-
-atom         76   42    OW    "SPC Water O"                  8    15.999    2
-atom         77   43    HW    "SPC Water H"                  1     1.008    1
-atom         83   13    CT    "Methane CH4"                  6    12.011    4
-atom         85   46    HC    "Alkane H-C"                   1     1.008    1
-
-
-Then you are ready to run oplsaa_moltemplate.py on this file.
-
-(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on
- when you downloaded "oplsaa.prm".)
-
-
------ Using the "oplsaa.lt" file -----
-
-Once you have created the "oplsaa.lt" file, you can create files (like 
-ethylene.lt) which define molecules that refer to these atom types.
-Here is an excerpt from "methane.lt":
-
-import "oplsaa.lt"
-Methane inherits OPLSAA {
-  write('Data Atoms') { 
-    list of atoms goes here ...
-  }
-  write('Data Bond List') { 
-    list of bonds goes here ...
-  }
-}
-
-And then run moltemplate.
-
-
------------  CHARGE: -----------
-
-By default, the OPLSAA force-field assigns atom charge according to atom type.
-When you run moltemplate, it will create a file named "system.in.charges",
-containing commands like:
-
-set type 1 charge -0.82
-set type 2 charge 0.41
-set type 3 charge -0.42
-set type 4 charge 0.21
-
-(This assumes your main moltemplate file is named "system.lt".  If it was
-named something else, eg "polymer.lt", then the file created by moltemplate
-will be named "polymer.in.charges".)
-
-Include these commands somewhere in your LAMMPS input script 
-(or use the LAMMPS "include" command to load the commands in system.in.charges)
-
-Note that the atom numbers (eg "2", "3") in this file will not match the 
-OPLS atom numbers.  (Check the output_ttree/ttree_assignments.txt file,
-created by moltemplate, to see a table of "@atom" type numbers translated 
-from OPLSAA into LAMMPS.)
-
------------ CREDIT -----------
-
-If you use these tools and you publish a paper using OPLSAA, please also cite 
-the TINKER program.  (Because these examples use the "oplsaa.prm" file which
-is distributed with TINKER.)  I think these are the relevant citations:
-
-1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024.
-
-2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/
-
--------------------------------
-
-Andrew Jewett and Jason Lambert
-May, 2014
-
-Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
deleted file mode 100644
index 60bf1d855e..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm
+++ /dev/null
@@ -1,112 +0,0 @@
-# This is a modified version of the file "oplsaa.prm" distributed with TINKER
-# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
-# In this version, all of the lines beginning with "atom" have been deleted 
-# except for the atom types we will be using in this simulation.
-# (That's all you need to do, but in this version, I also deleted 
-#  everything else we don't need to reduce the file size.)
-#
-# If you use this file, please also cite the software this file comes from:
-#
-# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024
-# "An efficient newtonâ€like method for molecular mechanics energy 
-#  minimization of large molecules." 
-#
-# Ponder, J. W, (2004) 
-# "TINKER: Software tools for molecular design"
-# http://dasher.wustl.edu/tinker/
-
-      ##############################
-      ##                          ##
-      ##  Force Field Definition  ##
-      ##                          ##
-      ##############################
-
-
-forcefield              OPLS-AA
-
-vdwindex                TYPE
-vdwtype                 LENNARD-JONES
-radiusrule              GEOMETRIC
-radiustype              SIGMA
-radiussize              DIAMETER
-epsilonrule             GEOMETRIC
-torsionunit             0.5
-imptorunit              0.5
-vdw-14-scale            2.0
-chg-14-scale            2.0
-electric                332.06
-dielectric              1.0
-
-
-      #############################
-      ##                         ##
-      ##  Literature References  ##
-      ##                         ##
-      #############################
-
-
-The parameters supplied with TINKER are from "OPLS All-Atom Parameters
-for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
-provided by W. L. Jorgensen, Yale University during June 2009. These
-parameters are taken from those distributed with BOSS Version 4.8.
-
-Note that "atom type" numbers and not "atom class" numbers are used
-to index van der Waals parameters, see the "vdwindex" keyword above
-
-The atom types with (UA) in the description are "united atom" values,
-ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
-attached atoms. All other parameters are "all-atom", OPLS-AA, including
-explicit hydrogen atoms.
-
-
-      #############################
-      ##                         ##
-      ##  Atom Type Definitions  ##
-      ##                         ##
-      #############################
-
-
-atom         76   42    OW    "SPC Water O"                  8    15.999    2
-atom         77   43    HW    "SPC Water H"                  1     1.008    1
-
-
-      ################################
-      ##                            ##
-      ##  Van der Waals Parameters  ##
-      ##                            ##
-      ################################
-
-
-vdw          76              3.16557     0.1554
-vdw          77               0.0000     0.0000
-
-
-      ##################################
-      ##                              ##
-      ##  Bond Stretching Parameters  ##
-      ##                              ##
-      ##################################
-
-
-bond         42   43          600.00     1.0000
-
-
-      ################################
-      ##                            ##
-      ##  Angle Bending Parameters  ##
-      ##                            ##
-      ################################
-
-
-angle        43   42   43      75.00     109.47
-
-
-      ########################################
-      ##                                    ##
-      ##  Atomic Partial Charge Parameters  ##
-      ##                                    ##
-      ########################################
-
-
-charge       76              -0.8200
-charge       77               0.4100
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
deleted file mode 100644
index e7f3d6d843..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt
+++ /dev/null
@@ -1,86 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-
-import "oplsaa.lt"
-
-SPC inherits OPLSAA {
-
-  # Atom types from "oplsaa_lt_generator/oplsaa_subset.prm"
-  # @atom:76  <-->  OW  "SPC Water O"
-  # @atom:77  <-->  HW  "SPC Water H"
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000
-    $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359
-    $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359
-  }
-
-  write("Data Bond List") {
-    $bond:OH1 $atom:O $atom:H1
-    $bond:OH2 $atom:O $atom:H2
-  }
-
-} # end of definition of "SPC" water molecule type
-
-
-
-
-
-
-
-
-
-
-
-###################### old version (SPCE) ######################
-#
-#SPCE {
-#
-#  write("Data Atoms") {
-#    $atom:O  $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000
-#    $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359
-#    $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359
-#  }
-#
-#  write_once("Data Masses") {
-#    @atom:O 15.9994
-#    @atom:H 1.008
-#  }
-#
-#  write("Data Bonds") {
-#    $bond:OH1 @bond:OH $atom:O $atom:H1
-#    $bond:OH2 @bond:OH $atom:O $atom:H2
-#  }
-#
-#  write("Data Angles") {
-#    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-#  }
-#
-#  write_once("In Settings") {
-#    bond_coeff   @bond:OH     harmonic               1000.0  1.0 
-#    angle_coeff  @angle:HOH   harmonic               1000.0  109.47
-#    pair_coeff   @atom:O @atom:O  lj/cut/coul/long   0.1553  3.166 
-#    pair_coeff   @atom:H @atom:H  lj/cut/coul/long   0.0     2.058
-#    group spce type  @atom:O  @atom:H
-#    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-#    # (Remember to "unfix" fShakeSPCE during minimization.)
-#  }
-#
-#  write_once("In Init") {
-#    # -- Default styles (for solo "SPCE" water) --
-#    units        real
-#    atom_style   full
-#    # (Hybrid force fields were not necessary but are used for portability.)
-#    pair_style   hybrid lj/cut/coul/long 10.0
-#    bond_style   hybrid harmonic
-#    angle_style  hybrid harmonic
-#    kspace_style pppm 0.0001
-#    pair_modify  shift yes
-#  }
-#
-#} SPCE
-###################################################################
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
deleted file mode 100644
index 5dd56c116f..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt
+++ /dev/null
@@ -1,16 +0,0 @@
-import "spc.lt"     # <- defines the "SPC" (water) molecule type (uses OPLSAA)
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  41.40  xlo xhi
-   0.0  41.40  ylo yhi
-   0.0  41.40  zlo zhi
-}
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-waters = new SPC [12].move(0.00, 0.00, 3.45) 
-                 [12].move(0.00, 3.45, 0.00) 
-                 [12].move(3.45, 0.00, 0.00)
-
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
deleted file mode 100644
index 642880af2d..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt
+++ /dev/null
@@ -1,52 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (Follow the instructions in README_setup.sh, 
-#      or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-#       (The "fShakeSPCE" fix was defined in system.in.settings. 
-#        It is incompatible with "minimize", so we disable it first.)
-#unfix         fShakeSPCE
-thermo        50
-minimize 1.0e-4 1.0e-6 100000 400000
-
-# Now read "system.in.settings" in order to enable fShakeSPCE again:
-#include       system.in.settings
-
-# Optional: write the coordinates after minimization
-write_data   system_after_min.data
-
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             2000000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
deleted file mode 100644
index 9652779bb0..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt
+++ /dev/null
@@ -1,42 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       "system_after_npt.data"
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-#thermo_modify  flush yes
-
-run		50000
-
-write_data   system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT
deleted file mode 100644
index 036c6e7569..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README.TXT
+++ /dev/null
@@ -1,21 +0,0 @@
-This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong)
-(Thanks!)
-
-This is a simulation of propane using the OPLSUA force-field.
-(It uses the OPLSUA force field even though the file names begin with "oplsaa")
-
-IMPORTANT: This is NOT an all-atom simulation.
-           OPLSUA is a united-atom force-field.
-           Hydrogen atoms are not represented explicitly.
-           The force-field has been adjusted accordingly.
-
--------- Instructions: ---------
-
-More detailed instructions on how to build LAMMPS input files and 
-run a short simulation are provided in other README files.
-
-step 1)
-README_setup.sh
-
-step 2)
-README_run.sh
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh
deleted file mode 100755
index 5f82866644..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_run.sh
+++ /dev/null
@@ -1,34 +0,0 @@
-# --- Running LAMMPS ---
-#
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation might be ignored when beginning the simulation at constant 
-#       volume.  (This is because restart files in LAMMPS don't always work,
-#       and I was spending a lot of time trying to convince people it was a
-#       LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.)
-#       Read the "run.in.nvt" file to find out how to use the "read_restart"
-#       command to load the results of the pressure-equilibration simulation,
-#       before beginning a constant-volume run.
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh
deleted file mode 100755
index 412634dfe2..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_setup.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  ######################### WEIRD LAMMPS QUIRK:###############################
-  # The default pair_style used with the OPLSAA forcefield requires that SOME
-  # atoms have non-zero charge.  Unfortunately, in this example none of them do.
-  # (This does not happen very often.)
-  # Since you don't need long-range coulombics in this example, LAMMPS will
-  # print out an error message and tell you to use a more efficient pair_style.
-  # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the 
-  # shell:
-
-  echo "pair_style hybrid lj/cut 10.0" >> system.in.init
-  sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings
-  sed -i 's/kspace_style/#kspace_style/g' system.in.init
-
-  # This will override the pair_style and pair_coeff commands in the
-  # system.in.init and system.in.settings files (created by moltemplate):
-
-  # Moltemplate generates various files with names ending in *.in* and *.data. 
-  # Move them to the directory where you plan to run LAMMPS (in this case "../")
-  mv -f system.data system.in* ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt
deleted file mode 100644
index d82d8cfd9b..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt
+++ /dev/null
@@ -1,31 +0,0 @@
-import "oplsaa.lt"
-
-
-Propane inherits OPLSAA {
-
-  # atomID   molID  atomTyle  charge     X        Y          Z
-  write('Data Atoms') {
-    $atom:CH3a $mol:. @atom:10   0.0    -0.748  -0.015   0.024
-    $atom:CH2  $mol:. @atom:13   0.0     0.558   0.420  -0.278
-    $atom:CH3b $mol:. @atom:10   0.0     0.716   1.404   0.137
-  }
-
-  write('Data Bond List') {
-    $bond:CC1 $atom:CH3a $atom:CH2
-    $bond:CC2 $atom:CH2  $atom:CH3b
-  }
-
-  # These atom types are defined in the "oplsaa.lt" file
-  # (usually located in the "src/moltemplate_force_fields/" subdirectory)
-  #    @atom:10  "N-Alkane CH3- (UA)"
-  #    @atom:13  "Alkanes -CH2- (UA)"
-  # 
-  # NOTE: UA means united atom (no explicit hydrogens).
-  #       The first 56 atoms in the "oplsaa.lt" file are united atoms
-  #
-  # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here.
-  #
-  # (The "." in "$mol:." refers to this molecule-object's molecule-ID number.
-  #  The "." simply means this molecule is not a part of a larger molecule.)
-
-}
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt
deleted file mode 100644
index 6f266aac3d..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt
+++ /dev/null
@@ -1,37 +0,0 @@
-import "propane.lt"
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  36.0  xlo xhi
-   0.0  36.0  ylo yhi
-   0.0  36.0  zlo zhi
-}
-
-# Now add methane molecules:
-
-propanes = new Propane [6].move(0, 0, 6)
-                       [6].move(0, 6, 0)
-                       [6].move(6, 0, 0)
-
-propanes[*][*][*].move(2.0, 2.0, 2.0)
-
-
-
-
-
-
-
-######################### WEIRD LAMMPS QUIRK:###############################
-# The default pair_style used with the OPLSAA forcefield requires that SOME
-# atoms have non-zero charge.  Unfortunately, in this example none of them do.
-# (This does not happen very often.)
-# Since you don't need long-range coulombics in this example, LAMMPS will
-# terminate with an error message and ask you to use a more efficient pair_style
-# To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell
-#
-# echo "pair_style hybrid lj/cut 10.0" >> system.in.init
-# sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings
-# sed -i 's/kspace_style/#kspace_style/g' system.in.init
-#
-# This will override the pair_style and pair_coeff commands in the
-# system.in.init and system.in.settings files (created by moltemplate):
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt
deleted file mode 100644
index c1115f67bb..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.npt
+++ /dev/null
@@ -1,43 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       "system.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-thermo          500
-thermo_style    custom step temp etotal press vol
-minimize        6.0e-5 1.0e-6 500 400000
-
-write_data      system_after_min.data
-
-# -- simulation protocol --
-
-reset_timestep  0
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element
-velocity        all create 200.0 4928459 rot yes mom yes dist gaussian
-fix             fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0
-neigh_modify    delay  5  every  1  check  yes
-
-run             100000
-
-write_data      system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt b/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt
deleted file mode 100644
index 115bfe527f..0000000000
--- a/tools/moltemplate/examples/force_field_OPLSUA_united_atom/propane/run.in.nvt
+++ /dev/null
@@ -1,39 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#      (Follow the instructions in README_setup.sh, 
-#       or run the file as a script using ./README_setup.sh)
-#
-# ------------------------------- Initialization Section --------------------
-
-include         "system.in.init"
-
-# ------------------------------- Atom Definition Section -------------------
-
-#read_data       "system.data"
-read_data       "system_after_npt.data"
-
-# ------------------------------- Settings Section --------------------------
-
-include         "system.in.settings"
-include         "system.in.charges"
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- simulation protocol --
-
-reset_timestep  0
-timestep        2.0
-thermo          500
-thermo_style    custom step temp etotal press
-dump            1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type
-dump_modify     1 element "C" "C"
-velocity        all create 200.0 4928459 rot yes mom yes dist gaussian
-fix             fxnvt all nvt temp 200.0 200.0 100.0
-neigh_modify    delay  5  every  1  check  yes
-
-run             1000000
-
-write_data      system_after_nvt.data
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT
deleted file mode 100644
index 115c1fab35..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README.TXT
+++ /dev/null
@@ -1,54 +0,0 @@
-NOTE: This example requires the "Al99.eam.alloy" file.
-      (It was not included in this directory because if its large size.)
-      As of 2012-11, I was able to obtain it here:
-      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-      Copy it to the directory containing this README file.
-------------------------------------------------------------------------
-This example shows an alternative way to setup the
-aluminum crystal loading simulation described here:
-http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-by Mark Tschopp and Nathan R. Rhodes
-For additional backgroumd information, please consult that web page.
-
-In this example, I use moltemplate to build a "DATA" file for this system.
-(I can't think of a compelling reason to do this for simple simulations like
-this. But this approach might be useful if you want to artificially create 
-unusual structures out of aluminum crystals, or mix them with other molecules.
-I created this example in response to a user request.)
-
-
-  --- To build the system ---
-
-Carry out the instructions in README_setup.sh,
-to generate the LAMMPS DATA file and input scripts you need:
-system.data, system.in.init, system.in.settings.
-(The run.in script contains references to these files.)
-
-
-  --- To run LAMMPS, try a command like: ---
-
-lmp_mpi -i run.in
-
-    or (if you have mpi installed)
-
-mpirun -np 4 lmp_mpi -i run.in
-
-This will create an ordinary LAMMPS dump file you can visualize with VMD
-traj.lammpstrj    (See README_visualize.txt)
-
-It will also create a number of other files, such as:
-dump.comp_0.cfg
-dump.comp_500.cfg
-dump.comp_20000.cfg
-Al_comp_100.def1.txt
-
-The dump.comp_*.cfg files can be visualized using 
-AtomEye if you have AtomEye and ImageJ installed.
-The procedure for doing this is explained in the original tutorial at:
-http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-The "Al_comp_100.def1.txt" file is a four-column text file containing:
-column 1:     v_strain = (lx - v_L0)/v_L0
-column 2:     -pxx/10000  (diagonal components of the stress tensor)
-column 3:     -pyy/10000
-column 4:     -pzz/10000
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh
deleted file mode 100755
index 22eb8c4357..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # We will also need the "Al99.eam.alloy" file:
-  #cp -f Al99.eam.alloy ../
-  # This file was (can be) downloaded from:
-  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg
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zA#Fwc?Wiqzg)2=mtTTk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg
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z#}3sPim;2UcuPx}C`Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    To shift the box by a fraction in the x direction (for example)
-    do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
-    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
-
-    # Alternately if you have a solute whose atoms are all of type 1, 
-    # then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/images/graphene_unit_cell.jpg
deleted file mode 100644
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z0S)!z|9^{inx7TX@_dfkYFX3`xkbF7bDZp*%A^@5CYpD&y?xRsO?KRih1}&oPx5{HOE?>`lYOe+VtRgLuCVAabx8b+%4)k42^B7#sL*CrhNfBxR!sH?1G;4uep84u`c(8?U0|g?#l(9qx2-
zpN#lGyKW{|m%j^*C7MiK3fWV2*Z4trbP)8CbzfNzYL9IgVV>HA
z9*qP#Kfi?ec?&>YI``QAv>NAFkgBthbd!%u(yBwE^=+UyVo;C0*v#jIjE0jpLxW=g
zRr{E(W2-S4BK$xh2WZy^rO658mDfo3W{kxXTw(_EX5@2Zu3dHo2&D5Q?AQ$#!5E1x
zaDhmv#bpBFCEWLzZV&#ti37nPoo-(tm&qk4ulAl{5mM?`Z&27uy8LMH9Q~NlV~LH`$3lr}
zmS^_rD#1&gH|Fusv%ZFXBa_05=(oE_9AhAnUrCXN6Oe^c{M*&*qgb4T@NJ9YT3a2eH;qVqrsd
dRdE1^t)5kG)NYan$@Kqv4wC"Tk Console" menu and enter
-# 
-# topo writelammpsdata nanotube.data full
-# 
-#  --- ltemplify.py ---
-# 
-# That data file can be converted to moltemplate format (an .LT file) 
-# using the "ltemplify.py" utility.
-# 
-# The first step is to create a short input script containing the atom_style
-# command (ltemplify.py will read this script. Presumably atom_style is "full").
-# 
-# echo "atom_style full" > nanotube.in
-# 
-# Then run ltemplify to convert nanotube.data into a moltemplate file:
-# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt
-# 
-# You will need to edit the "nanotube.lt" file to replace all of the 
-# "@atom:type1" atoms types file to match the carbon atom types in the other lt
-# files (ie "@atom:../C").  If you don't plan on defining bonded interactions
-# between carbon atoms, then be sure to remove the write("Data Bonds") section
-# of the "nanotube.lt" file (if it is present).
-# 
-# Finally make sure the "system.lt" contains these lines:
-#
-# import "nanotube.lt"
-# nanotube = new Nanotube.move(?,?,?)
-#
-# (Replace ?,?,? with the location where you want the nanotube to go.
-#  You can also rotate it using .rot(angle,axisx,axisy,axiz).)
-# 
-# ... and then run moltemplate the normal way
-# 
-# Let me know if you run into trouble with this approach, 
-# and I will make note of that in this file.
-# 
-#  --- links ---
-# Note: there are numerous programs for specifying the coordinates 
-# of the atoms in a nanotube, some of which are below.
-# http://www.nanotube.msu.edu/tubeASP/
-# http://turin.nss.udel.edu/research/tubegenonline.html
-# http://www.ugr.es/~gmdm/java/contub/contub.html
-# (You can load coordinates into moltemplate using the "-xyz" or "-pdb"
-#  arguments. However currently (2013-12-01), the file must contain coordinates
-#  for all of the atoms in your sytem, not just the nanotube.)
-# -------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
deleted file mode 100644
index e1bf2390a0..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 600.0   1.0 
-    angle_coeff  @angle:HOH   harmonic                 75.0    109.47
-    pair_coeff   @atom:O @atom:O  lj/cut/coul/long     0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/cut/coul/long     0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/cut/coul/long 9.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    #pair_modify  mix arithmetic  # LEAVE THIS UNSPECIFIED!
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt
deleted file mode 100644
index d7c610fc0c..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt
+++ /dev/null
@@ -1,29 +0,0 @@
-# This is a small version of a carbon-nanotube, water capillary system.  It was
-# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)
-
-import "graphene_walls.lt"
-
-import "nanotube.lt"
-
-import "water_box.lt"
-
-
-# ------------ boundary conditions ------------
-
-write_once("Data Boundary") {
- -15.98682895386 15.98682895386  xlo xhi
- -14.91          14.91           ylo yhi
- -31.0           31.00           zlo zhi
-}
-
-# ---------------------------------------------
-
-write_once("In Settings") {
-  # --- We must eventually specify the interactions between the atoms ---
-  # --- in different molecule types (graphene-water interactions).    ---
-  # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details
-
-  pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28
-  pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0   3.28
-}
-
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt
deleted file mode 100644
index c825276f5a..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt
+++ /dev/null
@@ -1,20 +0,0 @@
-import "spce.lt"
-
-# --------------- water ------------------
-
-# Create a rhombohedral box of water. (A rectangular box works also.)
-
-wat  =  new SPCE  [9].move(3.5526287,    0,      0 )
-                  [9].move(1.77631435, 3.3133,   0 )
-                  [6].move(   0,         0,    3.45)
-
-# Optional: Center the water box at the origin. (Not really necessary.)
-
-wat[*][*][*].move(-23.9802437, -14.90985, 11.47)
-
-# --------------- Note: -----------------
-# The spacing between water molecules does not matter much as long as it is
-# reasonable. (I adjusted the spacing try to insure that the waters are spread 
-# uniformly throughout the box.  We do not want bubles to form if there are 
-# gaps near the XY periodic boundaries.)  We will have to equilibrate it later.
-
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt
deleted file mode 100644
index c7aaecebbc..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt
+++ /dev/null
@@ -1,54 +0,0 @@
-# This file stores LAMMPS data for the "mW" water model.
-# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
-#
-# In this model, each water molecule is represented by a single "mW" particle.
-# These particles interact with their neighbors via 3-body Stillinger-Weber 
-# forces whose parameters are tuned to mimic directional hydrogen-bonding
-# in liquid water (as well as hexagonal ice, type II ice, and
-# low-density super-cooled liquid/amorphous water phases).
-
-WatMW {
-  write("Data Atoms") {
-    $atom:mW $mol:. @atom:mW 0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom:mW 18.02
-  }
-
-  write_once("system.in.sw") {
-  mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
-  }
-
-  write_once("In Init") {
-    # -- Default styles for "WatMW" --
-    units           real
-    pair_style      sw
-  }
-
-  write_once("In Settings") {
-    # --Now indicate which atom type(s) are simulated using the "sw" pair style 
-    # -- In this case only one of the atom types is used (the mW water "atom").
-
-    pair_coeff    * * sw system.in.sw mW NULL NULL NULL
-
-    # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
-    # -- the atoms are identified by order in the list, not by name.  (The "mW" 
-    # -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
-    # -- This command says that the first atom type corresponds to the "mW"
-    # -- atom in system.in.sw, and to ignore the remaining three atom types
-    # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
-    # --  We don't want to use the "sw" force field for interactions involving 
-    # --  these atom types, so we put "NULL" there.)
-    # -- Note: For this to work, you should probably run moltemplate this way:
-    # --     moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
-    # -- This assigns the atom type named @atom:WatMW/mW to 1  (the first atom)
-  }
-
-  # -- optional --
-
-  write_once("In Settings") {
-    group WatMW type @atom:mW  #(Atoms of this type belong to the "WatMW" group)
-  }
-
-} # WatMW
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt
deleted file mode 100644
index 2728a1f5ac..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.npt
+++ /dev/null
@@ -1,147 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (You do not need to run LAMMPS to equilibrate the system before
-#      using this file.)
-#
-#        Requirements:
-# To run this system at constant pressure, it might help to compile LAMMPS with
-# the optional RIGID package, and use "fix rigid" on the carbon.  (Optional.)
-# The use of fix rigid is controversial.  This method is demonstrated below.
-# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED.  This simulation may fail.
-# (However the "run.in.nvt" example in this directory should work.)
-# ------------------------------- Initialization Section --------------------
-
-include system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# Use "neigh_modify" to turn off calculation of interactions between immobilized
-# atoms. (Note: group "cGraphene" was defined in the file "system.insettings")
-neigh_modify exclude group Cgraphene Cgraphene
-
-# ------------------------------- Run Section -------------------------------
-
-
-# Only the Cgraphene atoms are immobile.
-group mobile subtract all Cgraphene
-
-# (Note: The "Cgraphene" group was defined in system.in.settings.)
-
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization.  Instead, we can use langevin dynamics with a fast
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-dump            1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
-thermo          200  # time interval for printing out "thermo" data
-
-
-
-
-
-# ------------------------- NPT ---------------------------
-
-
-#  ------ QUESTIONABLE (see below): ------
-
-fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off
-
-# Comment:
-# The use of "fix rigid" to immobilize an object is somewhat controversial.
-# Feel free to omit it.
-# (Neither Trung or Steve Plimpton use fix rigid for immobilizing 
-#  molecules, but I noticed that at NPT, it does a better job of maintaining 
-#  the correct volume.  However "fix rigid" has changed since then (2011), 
-#  so this may no longer be true.  Please use this example with caution.)
-
-
-
-# Thermostat+Barostat
-# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction
-
-fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0
-
-#  ----------------------------------------
-
-# The next two lines recalculate the temperature using
-# only the mobile degrees of freedom (ie. water atom velocities):
-
-compute tempMobile mobile temp
-compute pressMobile all pressure tempMobile
-
-thermo_style custom step c_tempMobile c_pressMobile temp press vol
-
-fix_modify fxMoveStuff temp tempMobile
-
-reset_timestep 0
-
-timestep 0.25
-
-run    100000
-
-timestep 0.5
-
-run    200000
-
-# Hopefully the barostat is no longer oscillating. Increase the timestep and
-# also get get rid of "drag 2.0". (A non-zero drag parameter will result in
-# unrealistic fluctuations of volume under NPT conditions.)
-# drag 2.0  <-- commenting out
-#
-# Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction
-unfix fxMoveStuff
-fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile
-fix_modify fxMoveStuff temp tempMobile
-
-timestep 0.5
-
-run    1000000
-
-write_data  system_after_npt.data
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.)
-
-
-
-
-
-
-
-# ----- Comment: Avoid using fix rigid/npt on large single rigid objects -----
-#
-# Use of the following is not recommended:
-#
-# fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile
-# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction)
-#
-# In my experience, the system becomes unstable when applying "fix rigid/npt"
-# to the immobile atoms, while also applying "fix npt" on the solvent atoms.
-# (It is probably a bad idea to use two barostats simultaneously.)
-# ----------------------------------------------------------------------------
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt
deleted file mode 100644
index 86253c45b9..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/nanotube+water/run.in.nvt
+++ /dev/null
@@ -1,78 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (You do not need to run LAMMPS to equilibrate the system before
-#      using this file.)
-
-# ----------------------------- Initialization Section --------------------
-
-include system.in.init
-
-
-# ----------------------------- Atom Definition Section -------------------
-
-read_data system.data
-
-
-# ----------------------------- Settings Section --------------------------
-
-include system.in.settings
-
-# Use "neigh_modify" to turn off calculation of interactions between immobilized
-# atoms. (Note: group "cGraphene" was defined in the file "system.insettings")
-neigh_modify exclude group Cgraphene Cgraphene
-
-# ----------------------------- Run Section -------------------------------
-
-
-
-# Only the Cgraphene atoms are immobile.
-group mobile subtract all Cgraphene
-
-# (Note: The "Cgraphene" group was defined in system.in.settings.)
-
-
-
-# -- minimization protocol --
-
-# Unfortunately you can not use the LAMMPS "minimize" command on this system
-# because there is no way to immobilize the carbon graphene & nanotube atoms
-# during minimization.  Instead, we can use langevin dynamics with a fast
-# damping parameter and a small timestep.
-
-print "--------- beginning minimization (using fix langevin) ---------"
-
-timestep        0.1
-fix fxlan mobile langevin 1.0 1.0 100.0 48279
-fix fxnve mobile nve   # <-- needed by fix langevin (see lammps documentation)
-thermo          100
-run 2500
-
-unfix fxlan
-unfix fxnve
-
-# -- simulation protocol --
-
-print "--------- beginning simulation (using fix nvt) ---------"
-
-dump            1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal press vol epair #ebond eangle edihed
-thermo          500  # time interval for printing out "thermo" data
-
-# Integrate the equations of motion:
-fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0
-
-# The next two lines recalculate the temperature 
-# using only the mobile degrees of freedom:
-
-compute tempMobile mobile temp
-fix_modify fxMoveStuff temp tempMobile
-
-
-timestep        2.0
-run		5000000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh
deleted file mode 100755
index 70c34bd6f4..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh
+++ /dev/null
@@ -1,33 +0,0 @@
-# --- Running LAMMPS ---
-#  -- Prerequisites: --
-# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS 
-# input scripts which link to the input scripts and data files
-# you hopefully have created earlier with moltemplate.sh:
-#   system.in.init, system.in.settings, system.data
-# If not, carry out the instructions in "README_setup.sh".
-#
-#  -- Instructions: --
-# If "lmp_mpi" is the name of the command you use to invoke lammps,
-# then you would run lammps on these files this way:
-
-
-lmp_mpi -i run.in.npt  # minimization and simulation at constant pressure
-
-# or
-
-lmp_mpi -i run.in.nvt  # minimization and simulation at constant volume
-
-#(Note: The constant volume simulation lacks pressure equilibration. These are
-#       completely separate simulations. The results of the constant pressure
-#       simulation are ignored when beginning the simulation at constant volume.
-#       This can be fixed.  Read "run.in.nvt" for equilibration instructions.)
-
-
-
-
-
-# If you have compiled the MPI version of lammps, you can run lammps in parallel
-#mpirun -np 4 lmp_mpi -i run.in.npt
-# or
-#mpirun -np 4 lmp_mpi -i run.in.nvt
-# (assuming you have 4 processors available)
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh
deleted file mode 100755
index 3a08212692..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg
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diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
deleted file mode 100644
index 8d36341253..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt
+++ /dev/null
@@ -1,67 +0,0 @@
-# We define two molecule classes to represent Na+ and Cl- ions, respectively.
-# This may seem like overkill since they both only consist of one atom each.
-
-
-# Note: Monovalent ion parameters for Ewald and SPC/E water
-#       are from: Joung & Cheatham JPCB (2008)
-# These Lennard Jones parameters match the parameters for ions
-# in SPC/E water in the "frcmod.ionsjc_spce" file distributed 
-# with Amber (the 2010 version).
-
-
-NaIon {
-
-  # The epsilong & sigma parameters from that paper were 0.3526418 & 1.212.
-  # However sigma must be divided by 2^(1/6), because they use the alternate
-  # Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and
-  # pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6)
-  # (Note: This change does not effect the epsilon parameter.)
-
-  write_once("In Settings") {
-    pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.079769246386
-  }
-
-  write_once("Data Masses") {
-    @atom:Na 22.9898
-  }
-
-  # assumes "full" atom style
-  write("Data Atoms") {
-    $atom:Na $mol @atom:Na 1.0  0.00000  0.00000   0.000000
-  }
-} # NaIon
-
-
-ClIon {
-  write_once("In Settings") {
-    pair_coeff @atom:Cl @atom:Cl  lj/charmm/coul/long  0.0127850  2.711
-  }
-
-  write_once("Data Masses") {
-    @atom:Cl 35.453
-  }
-
-  # assumes "full" atom style
-  write("Data Atoms") {
-    $atom:Cl $mol @atom:Cl -1.0  0.00000  0.00000   0.000000
-  }
-} # ClIon
-
-
-write_once("In Init") {
-  # -- Default styles for ions --
-  units        real
-  atom_style   full
-  # (Hybrid force fields were not necessary but are used for portability.)
-  pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-  kspace_style pppm 0.0001
-  pair_modify  mix arithmetic
-}
-
-# Optional: Define a group named "ions" consisting of either Na or Cl ions.
-write_once("In Settings") {
-  group ionNa type  @atom:NaIon/Na @atom:NaIon/Na
-  group ionCl type  @atom:ClIon/Cl @atom:ClIon/Cl
-  group ions  type  @atom:NaIon/Na @atom:ClIon/Cl
-}
-
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
deleted file mode 100644
index 019911c19b..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt
+++ /dev/null
@@ -1,52 +0,0 @@
-# file "spce.lt" 
-#
-#    H1     H2
-#      \   /
-#        O
-
-SPCE {
-
-  write_once("In Init") {
-    # -- Default styles (for solo "SPCE" water) --
-    units        real
-    atom_style   full
-    # (Hybrid force fields were not necessary but are used for portability.)
-    pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0
-    bond_style   hybrid harmonic
-    angle_style  hybrid harmonic
-    kspace_style pppm 0.0001
-    pair_modify  mix arithmetic
-  }
-
-  write("Data Atoms") {
-    $atom:O  $mol:. @atom:O -0.8476  0.0000000 0.00000 0.000000
-    $atom:H1 $mol:. @atom:H  0.4238  0.8164904 0.00000  0.5773590
-    $atom:H2 $mol:. @atom:H  0.4238  -0.8164904 0.00000 0.5773590
-  }
-
-  write_once("Data Masses") {
-    @atom:O 15.9994
-    @atom:H 1.008
-  }
-
-  write("Data Bonds") {
-    $bond:OH1 @bond:OH $atom:O $atom:H1
-    $bond:OH2 @bond:OH $atom:O $atom:H2
-  }
-
-  write("Data Angles") {
-    $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
-  }
-
-  write_once("In Settings") {
-    bond_coeff   @bond:OH     harmonic                 1000.0  1.0 
-    angle_coeff  @angle:HOH   harmonic                 1000.0  109.47
-    pair_coeff   @atom:O @atom:O  lj/charmm/coul/long  0.1553  3.166 
-    pair_coeff   @atom:H @atom:H  lj/charmm/coul/long  0.0     2.058
-    group spce type  @atom:O  @atom:H
-    fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
-    # (Remember to "unfix" fShakeSPCE during minimization.)
-  }
-
-} # end of definition of "SPCE" water molecule type
-
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
deleted file mode 100644
index 639222d182..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt
+++ /dev/null
@@ -1,49 +0,0 @@
-import "spce.lt"  # <- This defines the SPCE water molecule.  This file is
-                  #    located in the "src/moltemplate_force_fields" directory.
-
-import "ions.lt"  # <- This defines the ions "NaIon" and "ClIon".
-
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  34.50  xlo xhi
-   0.0  34.50  ylo yhi
-   0.0  34.50  zlo zhi
-}
-
-
-# The next command generates a (rather dense) cubic lattice with
-# spacing 3.45 Angstroms. (The pressure must be equilibrated later.)
-
-wat  = new SPCE [10].move(0.00, 0.00, 3.45) 
-                [10].move(0.00, 3.45, 0.00) 
-                [10].move(3.45, 0.00, 0.00)
-
-# We now create a 2x2x2 lattice of Na+ and Cl- ions:
-
-na = new NaIon [2].move(0,0,17.25) 
-               [2].move(0,17.25,0)
-               [2].move(17.25,0,0)
-
-
-cl = new ClIon [2].move(0,0,17.25) 
-               [2].move(0,17.25,0)
-               [2].move(17.25,0,0)
-
-na[*][*][*].move(5.175,5.175,5.6)
-cl[*][*][*].move(12.075,12.075,12.5)
-
-# (The (5.175,5.175,5.175) and (12.075,12.075,12.075) translational shifts
-#  prevent the Na and Cl ions from overlapping
-#  with the water molecules or each other.)
-
-
-# Comment:  Fortunately the ions and the water in this example share the 
-# same force-field styles (so their was no need to use "hybrid" styles).
-# If this were not the case, you might need to add something like this.
-#
-# write_once("In Init") {
-#   # -- Styles for the combined system (overrides earlier settings) --
-#   pair_style   hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE
-#   bond_style   hybrid harmonic NEWBONDSTYLE
-#   angle_style  hybrid harmonic NEWANGLESTYLE
-# }
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt
deleted file mode 100644
index 9bd2f15f46..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt
+++ /dev/null
@@ -1,48 +0,0 @@
-# PREREQUISITES:
-#
-#     You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (See README_setup.sh for details.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-
-# Note: The minimization step is not necessary in this example.  However
-#       in general, it's always a good idea to minimize the system beforehand.
-# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize".
-unfix         fShakeSPCE
-minimize 1.0e-3 1.0e-5 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-timestep        1.0
-dump            1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
-fix             fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0
-thermo          100
-
-run             10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data   system_after_npt.data
diff --git a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt
deleted file mode 100644
index fb0642332f..0000000000
--- a/tools/moltemplate/examples/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt
+++ /dev/null
@@ -1,58 +0,0 @@
-# PREREQUISITES:
-#
-#   1) You must use moltemplate.sh to create 3 files:
-#        system.data  system.in.init  system.in.settings
-#     (See README_setup.sh for details.)
-#   2) You must equilibrate the system beforehand using "run.in.npt".
-#      This will create the file "system_after_npt.data" which this file reads.
-#      (Note: I have not verified that this equilibration protocol works well.)
-
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-# Read the coordinates generated by an earlier NPT simulation
-
-read_data       system_after_npt.data
-
-
-# (The "write_restart" and "read_restart" commands were buggy in 2012, 
-#  but they should work also.  I prefer "write_data" and "read_data".)
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-
-
-# -- minimization protocol --
-# Note: If you are reading the restart file instead of the data file, 
-#       then you should not need to minimize the system beforehand..
-# fShakeSPCE was defined in system.in.settings.
-# (It is incompatible with "minimize".)
-unfix         fShakeSPCE
-minimize 1.0e-5 1.0e-7 100000 400000
-# Now read "system.in.settings" in order to redefine fShakeSPCE again:
-include       system.in.settings
-
-# -- simulation protocol --
-
-
-
-timestep        1.0
-dump            1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz
-fix             fxnvt all nvt temp 300.0 300.0 500.0 tchain 1
-thermo          500
-
-run		10000
-
-# Now that the system's temperature has become more equilibrated,
-# we can increase the timestep:
-
-timestep        2.0
-run		50000
-
-write_data  system_after_nvt.data
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT b/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT
deleted file mode 100644
index 4d3a9d2f85..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT
+++ /dev/null
@@ -1,45 +0,0 @@
-NOTE: This example requires the "Al99.eam.alloy" file.
-      (It was not included in this directory because if its large size.)
-      As of 2012-11, I was able to obtain it here:
-      http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-      Copy it to the directory containing this README file.
-------------------------------------------------------------------------
-3D fractal test
-
-Moltemplate is useful for building larger molecular structures from 
-smaller pieces.  Although this simulation is of no scientific value, thiss 
-example illustrates how to build large (many-level) heirarchical objects 
-(Serpinski cubes) using moltemplate.  (This is also called a "Menger Sponge".)
-
-The files in this directory demonstrate a way to build a periodic lattice of 
-3-dimensional Serpinski-cubes (with 3 levels of recursive self-similarity).
-
-In this example, the basic indivisible units are 4-atoms of Aluminum 
-(arranged in a cubic FCC unit-cell for bulk Aluminum).
-This was an arbitrary choice.  The resulting construct is not stable.
-(But it makes pretty movies while collapsing.)
-
-To understand what is going on with this example, look at this file:
-
-./moltemplate_files/elegant_inefficient_version/serpinski_cubes.lt
-
-(This approach uses too much memory to be practical for large simulaions.
-The version I actually use is here: ./moltemplate_files/serpinski_cubes.lt)
-
-  --- To build the system ---
-
-Carry out the instructions in README_setup.sh,
-to generate the LAMMPS DATA file and input scripts you need:
-system.data, system.in.init, system.in.settings.
-(The run.in script contains references to these files.)
-
-  --- To run LAMMPS, try a command like: ---
-
-lmp_mpi -i run.in
-
-    or (if you have mpi installed)
-
-mpirun -np 4 lmp_mpi -i run.in
-
-This will create an ordinary LAMMPS dump file you can visualize with VMD
-traj.lammpstrj    (See README_visualize.txt)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh
deleted file mode 100755
index 2af3d7372c..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh
+++ /dev/null
@@ -1,29 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh -atomstyle full system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # We will also need the "Al99.eam.alloy" file:
-  #cp -f Al99.eam.alloy ../
-  # This file was downloaded from:
-  # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy
-
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt
deleted file mode 100644
index 019afc1444..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt
+++ /dev/null
@@ -1,87 +0,0 @@
-
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0}
-    pbc box -shiftcenterrel {0.0 0.15 0.0}
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg
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diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt
deleted file mode 100644
index 3054a45e01..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt
+++ /dev/null
@@ -1,64 +0,0 @@
-# "AlCell" defines the 4-atom FCC unit cell 
-# of Aluminum (with a 4.05 angstrom spacing)
-
-AlCell {
-
-  # AtomID  MolID(IGNORE!) AtomType Charge   X    Y     Z
-
-  write("Data Atoms") {
-    $atom:AlC  $mol:...  @atom:Al    0.0   0.000 0.000 0.000
-    $atom:AlX  $mol:...  @atom:Al    0.0   0.000 2.025 2.025
-    $atom:AlY  $mol:...  @atom:Al    0.0   2.025 0.000 2.025
-    $atom:AlZ  $mol:...  @atom:Al    0.0   2.025 2.025 0.000
-  }
-
-  write_once("In Init") {
-    units        metal
-    atom_style   full      # <- Requires each atom has a MolID and Charge.
-                           #    This is not necessary.  (Why use "full"?
-                           #    The "full" atom style is useful if you want to
-                           #    mix the aluminum with other molecules later.
-                           #    Otherwise, just use "atom_style atomic", and
-                           #    and remove the 2nd and 4th columns above.)
-    pair_style	 eam/alloy
-  }
-
-  write_once("In Settings") {
-    pair_coeff   * * Al99.eam.alloy Al
-  }
-
-  write_once("Data Masses") {
-    @atom:Al 27.0
-  }
-
-}  # AlCell
-
-
-
-
-
-# Here is an alternate way to define AlCell 
-# using "scale(4.05)" to select the lattice spacing:
-#
-#FccCell {
-#  write("Data Atoms") {
-#    $atom:AlC $mol:... @atom:Al  0.0  0.0 0.0 0.0
-#    $atom:AlX $mol:... @atom:Al  0.0  0.0 0.5 0.5
-#    $atom:AlY $mol:... @atom:Al  0.0  0.5 0.0 0.5
-#    $atom:AyZ $mol:... @atom:Al  0.0  0.5 0.5 0.0
-#  }
-#  write_once("Data Masses") {
-#    @atom:Al 27.0
-#  }
-#  write_once("In Init") {
-#    units        metal
-#    atom_style   full
-#    pair_style	 eam/alloy
-#  }
-#  write_once("In Settings") {
-#    pair_coeff   * * Al99.eam.alloy Al
-#  }
-#} 
-#
-#AlCell = FccCell.scale(4.05)
-#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt
deleted file mode 100644
index afafd46e9f..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt
+++ /dev/null
@@ -1,34 +0,0 @@
-import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
-
-# This approach uses the "delete" command.
-# It works and it is elegant, but because the majority of atoms will be 
-# deleted, (and because memory is allocated for all atoms, including 
-# deleted atoms) this approach is not very memory efficient.
-
-MengerCubeLvl1 {
-  cells = new AlCell [3].move(0.00, 0.00, 4.05)
-                     [3].move(0.00, 4.05, 0.00)
-                     [3].move(4.05, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
-MengerCubeLvl2 {
-  cells = new MengerCubeLvl1 [3].move(0.00, 0.00, 12.15)
-                             [3].move(0.00, 12.15, 0.00)
-                             [3].move(12.15, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
-MengerCubeLvl3 {
-  cells = new MengerCubeLvl2 [3].move(0.00, 0.00, 36.45)
-                             [3].move(0.00, 36.45, 0.00)
-                             [3].move(36.45, 0.00, 0.00)
-  delete cells[*][1][1]
-  delete cells[1][*][1]
-  delete cells[1][1][*]
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt
deleted file mode 100644
index 8da5f2d9c9..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt
+++ /dev/null
@@ -1,34 +0,0 @@
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  218.7   xlo xhi
-   0.0  218.7   ylo yhi
-   0.0  218.7   zlo zhi
-}
-
-import "menger_cubes.lt"
-
-cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000)
-cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000)
-cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000)
-cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary:
-#
- create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   Molecule ID numbers are not necessary.  Ignore this.
-#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt
deleted file mode 100644
index 0d2922d415..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt
+++ /dev/null
@@ -1,66 +0,0 @@
-import "al_cell.lt"   # <- defines the 4-atom "AlCell" FCC Aluminum unit cell
-
-# A Menger cube is a fractal which resembles a 3x3x3 Rubik's-cube.  It has a
-# cube in each central face (and in the interior) removed. There are 3x3x3-7=20 
-# remaining sub-cubes.  Each of these 20 sub-cubes is a smaller MengerCube.
-# To build a MengerCube, you can list all 20 sub-cubes, or you can fill a 
-# 3x3x3 cube with sub-cubes and delete the interior sub-cubes. (The later
-# approach is used in file "elegant_inefficient_version/menger_cubes.lt")
-
-
-
-MengerCubeLvl1 {
-  # Again, a Menger-cube is constructed of 20 smaller cube-shaped objects.
-  # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt").
-  # I could list out the positions of all 20 AlCells, (and this would be clearer
-  # for the reader).  However instead I built it from a combination of
-  # two-dimensional and three-dimensional arrays of AlCells (explained below).
-
-  # The next command creates 12 AlCells (2x2x3) at:
-  # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1)
-  # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1)
-  # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1)
-
-  cells_z  = new AlCell [2].move(8.10, 0.00, 0.00)
-                        [2].move(0.00, 8.10, 0.00)
-                        [3].move(0.00, 0.00, 4.05)
-
-  # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0),
-  #                                        (0, 4.05, 8.1), (8.1, 4.05, 8.1)
-
-  cells_xz = new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 )
-                                               [2].move(0.0,  0.0, 8.10)
-
-  # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0),
-  #                                        (4.05, 0, 8.1), (4.05, 8.1, 8.1)
-
-  cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 )
-                                               [2].move(0.0,  0.0, 8.10)
-}
-
-
-
-MengerCubeLvl2 {
-  # Identical arrangement to MengerCube1 (with 3x larger length scales)
-  cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00)
-                               [2].move(0.00, 24.3, 0.00)
-                               [3].move(0.00, 0.00, 12.15)
-  cells_xz= new MengerCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 )
-                                                   [2].move(0.0,  0.0, 24.3)
-  cells_yz= new MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 )
-                                                   [2].move(0.0,  0.0, 24.3)
-}
-
-
-
-MengerCubeLvl3 {
-  # Identical arrangement to MengerCube2 (with 3x larger length scales)
-  cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00)
-                               [2].move(0.00, 72.9, 0.00)
-                               [3].move(0.00, 0.00, 36.45)
-  cells_xz= new MengerCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 )
-                                                   [2].move(0.0,  0.0, 72.9)
-  cells_yz= new MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 )
-                                                   [2].move(0.0,  0.0, 72.9)
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt
deleted file mode 100644
index 8da5f2d9c9..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt
+++ /dev/null
@@ -1,34 +0,0 @@
-# Periodic boundary conditions:
-write_once("Data Boundary") {
-   0.0  218.7   xlo xhi
-   0.0  218.7   ylo yhi
-   0.0  218.7   zlo zhi
-}
-
-import "menger_cubes.lt"
-
-cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000)
-cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000)
-cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000)
-cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-################################################################
-# The next command is not necessary:
-#
- create_var { $mol } # <-This forces all of the Al atoms in the crystal
-#                     #   to share the same molecule ID number.
-#                     #   Molecule ID numbers are not necessary.  Ignore this.
-#
diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in
deleted file mode 100644
index 6b9ad17e6e..0000000000
--- a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in
+++ /dev/null
@@ -1,38 +0,0 @@
-# ------------------------------- Initialization Section --------------------
-
-include         system.in.init
-
-# ------------------------------- Atom Definition Section -------------------
-
-read_data       system.data
-
-# ------------------------------- Settings Section --------------------------
-
-include         system.in.settings
-
-# ------------------------------- Run Section -------------------------------
-#
-# Some of the run-settings below were stolen from:
-# 
-# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression
-
-# EQUILIBRATION
-reset_timestep	0
-timestep 0.001
-velocity all create 300 12345 mom yes rot no
-fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 
-
-# Output files
-thermo 	100
-thermo_style	custom step ke pe press
-dump            dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz
-
-run             20000
-
-# Run for at least 10 picosecond (assuming 1 fs timestep)
-run 10000
-
-
-######################################
-# SIMULATION DONE
-print "All done"
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT
deleted file mode 100644
index 68f7c2ab03..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT
+++ /dev/null
@@ -1,23 +0,0 @@
-   Description:
-
-This is a simulation of pyramid-shaped objects resting on an immobile surface
-(resembling graphene).  Each pyramid is built from spherical particles stacked
-like cannon-balls (or fruit).  Ordinarily, the stack does not move 
-because the particles at the ground layer are immobilized.  However, 
-given an initial (small) perturbation the pyramids collapse in an avalanche.
-
-(In this example, the perturbation is due to shock because we (intentionally)
- did not minimize the system before starting the simulation.  This shock 
- causes an avalanche to begin approximately 5000 timesteps later.)
-
-The particles roll down the pyramid and bounce off the "ground". The bouncing
-is due to a repulsive external force which is added artificially.
-(See the "run.in" file.)  The simulation looks weird without something 
-to bounce off of.  So I added a graphene surface at the bottom as scenery. 
-(It does not exert any force on the atoms.)
-
-(Random comment: This could be a fun example to illustrate the Boltzmann
- distribution.  Because there is no damping, in a small region, I'm guessing 
- the particle heights should eventually approach the Boltzmann distribution 
- for some temperature consistent with the initial potential energy of the 
- system.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt
deleted file mode 100644
index 096674f7ff..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt
+++ /dev/null
@@ -1,28 +0,0 @@
- ------- A note on building the graphene sheet in VMD: ------
-
-Probably you can ignore these instructions.
-These instructions are not necessary for this example to run.
-
-This example contains several pyramid shaped objects resting on a surface
-made of graphene.  The instructions in this file explain how to build the
-graphene (representing the "ground") using VMD instead of with moltemplate.
-  Why do this?
-VMD can create graphene sheets with bonds connecting neighboring carbon atoms,
-(which looks more pretty).  However, as of 2013-4-29, moltemplate currently 
-can not generate these bonds.  It does not matter physically in this case, 
-because the graphene sheet used here does not move.  It is only used as 
-scenery, to graphically represent the ground surface.
-
-Select "Extensions"->"Modeling"->"Carbon Nanotube Builder"
-     Build a graphene sheet of size 39.8 x 39.8 (units: nm)
-     400.3358398  399.876008
-     (try to use a size compatible with the periodic boundaries)
-Select "Extensions"->"Tk Console", and type
-     display backgroundgradient on
-
-Note: If you want to do this, before you run moltemplate, you may want to delete
-      the sections of the "system.lt" file (located in "moltemplate_files")
-      which define the graphene wall.  Instead create the graphene data file
-      in VMD.  You will have to manually merge the data file for graphene
-      with the data file for the pyramids created by moltemplate,
-      (taking care to avoid overlapping atom-id numbers).
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh
deleted file mode 100755
index acc5fbbaad..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh
+++ /dev/null
@@ -1,23 +0,0 @@
-# Use these commands to generate the LAMMPS input script and data file
-# (and other auxilliary files):
-
-
-# Create LAMMPS input files this way:
-cd moltemplate_files
-
-  # run moltemplate
-
-  moltemplate.sh system.lt
-
-  # This will generate various files with names ending in *.in* and *.data. 
-  # These files are the input files directly read by LAMMPS.  Move them to 
-  # the parent directory (or wherever you plan to run the simulation).
-
-  mv -f system.in* system.data ../
-
-  # Optional:
-  # The "./output_ttree/" directory is full of temporary files generated by 
-  # moltemplate.  They can be useful for debugging, but are usually thrown away.
-  rm -rf output_ttree/
-
-cd ../
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt
deleted file mode 100644
index 10198fc92f..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt
+++ /dev/null
@@ -1,76 +0,0 @@
- ------- To view a lammps trajectory in VMD --------
-
-
-1) Build a PSF file for use in viewing with VMD.
-
-This step works with VMD 1.9 and topotools 1.2.  
-(Older versions, like VMD 1.8.6, don't support this.)
-
-
-a) Start VMD
-b) Menu  Extensions->Tk Console
-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    To shift the box by a fraction in the x direction (for example)
-    do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 }
-    pbc box -shiftcenterrel {-0.50 -0.52 0.0 }
-
-    # Alternately if you have a solute whose atoms are all of type 1, 
-    # then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/images/pyramids_vs_gravity_t=04800steps_LR.jpg b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/images/pyramids_vs_gravity_t=04800steps_LR.jpg
deleted file mode 100644
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diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh
deleted file mode 100755
index 365ab9fb03..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/README.sh
+++ /dev/null
@@ -1,15 +0,0 @@
-# This directory contains moltemplate files for the "Pyramids of Giza" example.
-# (Note: the ground lattice work that appears in some images was not generated
-#        by moltemplate. Moltemplate can not currently create bonded periodic
-#        structures as of 2013-4-04.  Those were generated by topotools.)
-#
-# To run moltemplate, use:
-
-moltemplate.sh system.lt
-
-# This will generate:system.data, system.in, system.in.init, system.in.settings
-# 
-# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds"
-# which contain the corresponding structures of the system.data file.
-# (This might make it slightly easier to combine them with atom data and 
-#  bond data generated by other programs, such as topotools, for example.)
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt
deleted file mode 100644
index 3b3e21333f..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt
+++ /dev/null
@@ -1,61 +0,0 @@
-# This file contains a unit cell for building graphene and nanotubes
-#
-#
-#  The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell
-# for hexagonal tesselations in 2-dimensions.  (See "graphene_unit_cell.jpg")
-# Surfaces constructed with this unit cell can be flat or curved into tubes.
-# The distance between nearest-neighbor carbon atoms (ie the length of a 
-# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms.
-#
-#    d = length of each hexagon's side  = 1.42 Angstroms
-#    L = length of each hexagon = 2*d   = 2.84 Angstroms
-#    W =  width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms
-#   2w =  width of hexagon rows = 3*l   = 4.26 Angstroms
-#
-# Consequently, the Lattice-cell vectors for singe-layer graphene are:
-#   (2.4595121467478,    0,     0)      (aligned with X axis)
-#   (0,               4.26,     0)      (aligned with Y axis)
-# So, to build a sheet of graphite, you could use:
-#   sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0,   0)
-#                                        [10].move(0,              4.26, 0)
-
-
-
-
-Graphene {
-
-  4AtomRectCellXY
-  {
-    # atomID   molID     atomType charge         x               y     z
-    write("Data Atoms") {
-      $atom:C11  $mol:...  @atom:../C   0.0   0.61487803668695  0.71  0.0
-      $atom:C21  $mol:...  @atom:../C   0.0   1.84463411006085  1.42  0.0
-      $atom:C12  $mol:...  @atom:../C   0.0   0.61487803668695  3.55  0.0
-      $atom:C22  $mol:...  @atom:../C   0.0   1.84463411006085  2.84  0.0
-    }
-  }
-
-  # Now define properties of the Carbon graphene atom
-
-  write_once("In Init") {
-    pair_style hybrid  lj/cut  9.0
-  }
-
-  write_once("Data Masses") {
-    @atom:C  12.0
-  }
-
-  write_once("In Settings") {
-    #              i       j              epsilon     sigma 
-    pair_coeff  @atom:C @atom:C  lj/cut   0.068443     3.407
-
-    # These Lennard-Jones parameters come from
-    #  R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
-    #  Chem Phys Lett, 348:187 (2001)
-
-    # Define a group consisting of only carbon atoms in graphene molecules
-    group gGraphene type @atom:C
-  }
-
-} # Graphene
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt
deleted file mode 100644
index 759f0f5d06..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt
+++ /dev/null
@@ -1,21 +0,0 @@
-import "graphene.lt"
-
-# -------------- graphene sheet -----------------
-
-# Notes:
-#    Hexagonal lattice with:
-# l = length of each hexagonal side  = 1.42 Angstroms
-# L = length of each hexagon = 2*l   = 2.84 Angstroms
-# W =  width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms
-# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms
-
-
-GrapheneWall {
-
-  unitcells = new Graphene/4AtomRectCellXY [163].move(2.456,    0,  0)
-                                            [94].move(0,    4.254,  0)
-
-  # (Note: I fudged the spacing slightly to make it line up better with the
-  #        lattice spacing for graphene generated by VMD's graphene builder.)
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt
deleted file mode 100644
index 84c2b6f6d1..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt
+++ /dev/null
@@ -1,283 +0,0 @@
-# Brick is a very simple molecule containing one "atom".
-# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are
-# given different atom types. (This makes it easier to put them in 
-# different groups and apply different LAMMPS "fixes" to them.)
-
-Brick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gMobile type @atom  
-    # (Atoms of this type belong to the "gMobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   lj/cut 1.0
-  }
-}
-
-
-
-#We want to stack "Brick"s the same way a green-grocer sometimes stack apples:
-#Place the apples at the base an square lattice of apples at the base.
-#The apples in the next layer up are placed in between the 4 apples beneath them.
-#Each new layer is smaller and placed above the previous layer at a height
-#of sigma / sqrt(2),  where "sigma" is the diameter of each spherical "Brick".
-#We will artificially hold the apples at the base in place 
-#(to keep the entire stack from collapsing).
-#
-# The lines below were generated from the following python loop:
-#
-#from math import *
-#N=50
-#s=1.0
-#for i in range(0,N):
-#    print("  layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+
-#          str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+
-#          str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)")
-
-
-PyramidKhufu {
-  layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0)
-  layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0)
-  layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0)
-  layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0)
-  layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0)
-  layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0)
-  layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0)
-  layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0)
-  layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0)
-  layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0)
-  layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0)
-  layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0)
-  layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0)
-  layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0)
-  layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0)
-  layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0)
-  layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0)
-  layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0)
-  layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0)
-  layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0)
-  layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0)
-  layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0)
-  layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0)
-  layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0)
-  layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0)
-  layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0)
-  layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0)
-  layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0)
-  layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0)
-  layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0)
-  layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0)
-  layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-PyramidKhafre {
-  layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0)
-  layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0)
-  layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0)
-  layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0)
-  layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0)
-  layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0)
-  layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0)
-  layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0)
-  layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0)
-  layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0)
-  layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0)
-  layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0)
-  layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0)
-  layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0)
-  layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0)
-  layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0)
-  layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0)
-  layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0)
-  layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0)
-  layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0)
-  layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0)
-  layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0)
-  layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0)
-  layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0)
-  layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0)
-  layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0)
-  layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0)
-  layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0)
-  layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0)
-  layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-PyramidMenkaure {
-  layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0)
-  layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0)
-  layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0)
-  layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0)
-  layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0)
-  layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0)
-  layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0)
-  layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0)
-  layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0)
-  layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0)
-  layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0)
-  layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens1 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens2 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-PyramidQueens3 {
-  layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0)
-  layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0)
-  layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0)
-  layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0)
-  layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0)
-  layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0)
-  layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0)
-  layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0)
-}
-
-
-
-
-# "ImmobileBrick"s are identical to "Brick"s,
-# except that they have a different atom type.
-# We can define groups based on atom type 
-# and apply fixes to them.
-
-ImmobileBrick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gImmobile type @atom  
-    # (Atoms of this type belong to the "gImmobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   hybrid lj/cut 1.0
-  }
-}
-
-
-
-GoldBrick {
-
-  # atomID molID atomType charge  x  y  z
-  write("Data Atoms") {
-    $atom  $mol  @atom     0.0  0.0 0.0 0.0
-  }
-
-  write_once("Data Masses") {
-    @atom 1.0
-  }
-
-  write_once("In Settings") {
-    #     U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6)
-    #
-    #            i     j                 eps sig
-    pair_coeff @atom @atom    lj/cut     1.0 0.8908987181403393
-  }
-
-  write_once("In Settings") {
-    group gMobile type @atom  
-    # (Atoms of this type belong to the "gMobile" group)
-  }
-
-  write_once("In Init") {
-    atom_style   full
-    units        lj
-    pair_style   lj/cut 1.0
-  }
-}
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt
deleted file mode 100644
index 0c9c50ae9b..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt
+++ /dev/null
@@ -1,80 +0,0 @@
-# Description.
-# This is a simulation of pyramid-like objects made of particles stacked 
-# and arranged like cannon-balls, or fruit-stands.  Ordinarilly, the stack 
-# does not collapse because the particles at the ground layer are immobilized.
-# However given an initial perterbation the pyramids collapse in an avalanche.
-# (This can happen, for example when you do not minimize the system beforehand.)
-# The particles roll down the pyramid and bounce off the "ground". The bouncing
-# is due to a repulsive external force which is added artificially.
-# (See the "run.in" file.)  The simulation looks weird without something 
-# to bounce off of.  So I added a graphene surface at the bottom as scenery. 
-# The ground does not serve any purpose except to look pretty.
-#
-# (Because there is no damping, I suspect that the distribution of heights of 
-#  the particles in a small area should approach the Boltzmann distribution, 
-#  if you run the simulation long enough.)
-
-
-# ----------------- Pyramids: -----------------
-
-import "pyramids.lt"
-
-# Move the pyramids into their locations in Giza (approximate)
-
-pyramidKhufu    = new    PyramidKhufu.move(210, 215, 1)
-pyramidKhafre   = new   PyramidKhafre.move(150, 150, 1)
-pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1)
-PyramidQueens1  = new  PyramidQueens1.move(089, 059, 1)
-PyramidQueens2  = new  PyramidQueens2.move(100, 059, 1)
-PyramidQueens3  = new  PyramidQueens3.move(111, 059, 1)
-
-
-# --------------- Scenery: --------------------
-
-import "graphene_wall.lt"
-
-graphene_wall = new GrapheneWall
-
-write_once("In Settings") {
-  # Turn off all interactions with the graphene atoms by setting epsilon to 0.
-  # (We will use a different repulsive barrier to represent the ground instead.)
-  #  These atoms are just "for show".                     epsilon     sigma
-  pair_coeff  @atom:Graphene/C @atom:Graphene/C  lj/cut   0.00000     3.407
-
-  # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them
-  group gImmobile type @atom:Graphene/C
-}
-
-# Unfortunately, the ground still looks kind of ugly because moltemplate does
-# not yet know how to automatically connect nearby carbon atoms with C-C bonds 
-# (based on distance).  (As of 2013-4-29, moltemplate is not good at 
-# generating crystalline objects containing explicit bonds.)  
-# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin"
-# (which creates data files with bonds) and then merge the two data files 
-# manually later.  (This is not done here.)
-
-
-# -------- override earlier settings ----------
-
-write_once("In Init") {
-  # Override any earlier style settings
-  atom_style      full
-  units           lj
-  pair_style      hybrid lj/cut 1.0
-  bond_style      none
-  angle_style     none
-  dihedral_style  none
-  improper_style  none
-  pair_modify     mix arithmetic
-  special_bonds   lj 0.0 0.0 0.0
-}
-
-# ------------ boundary conditions ------------
-
-write_once("Data Boundary") {
-  -1.842033 398.493813              xlo xhi
-  -0.708994 399.167013              ylo yhi
-   0.0             400.0            zlo zhi
-}
-# ---------------------------------------------
-
diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in
deleted file mode 100644
index a99dfda28f..0000000000
--- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in
+++ /dev/null
@@ -1,68 +0,0 @@
-# -- Init Section --
-
-include system.in.init
-boundary p p f
-
-# -- Atom Definition Section --
-
-read_data system.data
-
-# -- Settings Section --
-
-include system.in.settings
-
-# -- Run Section --
-
-
-timestep        0.0025
-dump            1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz
-
-thermo_style    custom step temp pe etotal
-thermo          100  # time interval for printing out "thermo" data
-
-# ---- Set up the physical environment ----
-
-# Add gravity:
-fix fxGrav gMobile gravity 0.05 vector 0 0 -1 
-
-# Create a "ground" surface.
-# This is a repulsive "wall" which particles can bounce off of:
-
-fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0
-
-
-# ---- Evolve the system: ----
-
-# Evolve the (mobile) atoms using ordinary Newton's laws (NVE)
-
-fix fxNVE  gMobile nve
-
-
-#  IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE:
-#fix fxLan  gMobile langevin 0.001 0.001 10000.0 48279
-#  To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve"
-#  (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)
-#  This was not tested.
-
-# OPTIONAL:
-# For efficient simulation in parallel, try using "fix balance":
-# (This will adjust the spatial decomposition as the distribution of
-#  particles changes over time.)
-# http://lammps.sandia.gov/doc/fix_balance.html
-# fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1
-# Alternatiely, try this:
-#fix fxBalance gMobile balance 1000 1.2 rcb
-
-
-# OPTIONAL: Improve efficiency by omitting the calcuation of interactions 
-# between immobile atoms:
-
-neigh_modify exclude group gImmobile gImmobile
-
-
-restart         50000  restart_nvt
-
-run		200000
-
-write_data  system_after_nvt.data
-
diff --git a/tools/moltemplate/moltemplate_manual.pdf b/tools/moltemplate/moltemplate_manual.pdf
deleted file mode 100644
index 14246f1559ec6088013e94c4bed4f9040bdc66b5..0000000000000000000000000000000000000000
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diff --git a/tools/moltemplate/src/bonds_by_type.py b/tools/moltemplate/src/bonds_by_type.py
deleted file mode 100644
index 919cfa51af..0000000000
--- a/tools/moltemplate/src/bonds_by_type.py
+++ /dev/null
@@ -1,370 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-    bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of additional interactions
-    in LAMMPS format consistent with those type (to the standard out).
-
-    Typical Usage:
-
-    bonds_by_type.py -atoms atoms.data \\
-                     -bonds bonds.data \\
-                     -bondsbytype bonds_by_type.data \\
-                     > new_bonds.data
-
-"""
-
-#                     -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\
-
-import sys
-#from extract_lammps_data import *
-#from nbody_by_type_lib import GenInteractions_str
-import ttree_lex
-#from ttree_lex import *
-from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-
-
-
-def LookupBondTypes(bond_types,
-                    bond_ids,
-                    bond_pairs,
-                    lines_atoms,
-                    lines_bonds,
-                    lines_bondsbytype,
-                    atom_style,
-                    section_name,
-                    prefix='',
-                    suffix='',
-                    bond_ids_offset=0):
-                    #report_progress = False):
-    """
-    LookupBondTypes() looks up bond types.
-
-    Output:
-    ...It looks up the corresponding type of each bond and store it in the 
-       "bond_types" list.  (If the bond_ids were not specified by the user, 
-       generate them and store them in the bond_ids list.)
-
-
-    Input (continued):
-       This function requires:
-    ...a list of bonded pairs of atoms
-        stored in the lines_bonds variable (from the "Data Bond List"
-                                       or "Data Bonds AtomId AtomId" sections)
-    ...and a list of atom types
-        stored in the lines_atoms variable (from the "Data Atoms" section)
-    ...and a list of bond-types-as-a-function-of-atom-types
-        stored in the lines_bondsbytype (from the "Data Bonds By Type" section)
-
-    Generated bond_ids (if applicable) are of the form 
-      prefix + str(number) + suffix
-        (where "number" begins at bond_ids_offset+1)
-
-    """
-
-    column_names = AtomStyle2ColNames(atom_style)
-    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    atomids = []
-    atomtypes = []
-    atomids2types = {}
-
-    for iv in range(0, len(lines_atoms)):
-        line = lines_atoms[iv].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
-                sys.stderr.write("\""+line+"\"\n")
-                raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
-            tokens = ttree_lex.SplitQuotedString(line)
-            atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid])
-            atomids.append(atomid)
-            atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype])
-            atomtypes.append(atomtype)
-            atomids2types[atomid] = atomtype
-
-
-    assert(isinstance(bond_ids, list))
-    assert(isinstance(bond_types, list))
-    assert(isinstance(bond_pairs, list))
-    del bond_ids[:]
-    del bond_types[:]
-    del bond_pairs[:]
-
-    for ie in range(0, len(lines_bonds)):
-
-        line = lines_bonds[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-
-        if len(line) == 0:
-            continue
-
-        tokens = ttree_lex.SplitQuotedString(line)
-
-        if section_name == "Data Bonds AtomId AtomId":
-            if len(tokens) == 2:
-                bondid_n = bond_ids_offset + len(bond_ids) + 1
-                bond_ids.append(prefix+str(bondid_n)+suffix)
-                bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]),
-                                    ttree_lex.EscCharStrToChar(tokens[1])) )
-            else:
-                raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-        elif section_name == "Data Bond List":
-            if len(tokens) == 3:
-                bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
-                bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
-                                    ttree_lex.EscCharStrToChar(tokens[2])) )
-            else:
-                raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-        else:
-            raise(ttree_lex.InputError('Internal Error ('+g_program_name+'): Unknown section name: \"'+section_name+'\"'))
-
-
-    assert(len(bond_types) == 0)
-    typepattern_to_coefftypes = []
-
-    for i in range(0, len(lines_bondsbytype)):
-        line = lines_bondsbytype[i].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-
-            if (len(tokens) != 3):
-                raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n'
-                                 'Offending line:\n'+
-                                 '\"'+line+'\"\n'
-                                 'Expected 3 columns\n'))
-
-            coefftype = ttree_lex.EscCharStrToChar(tokens[0])
-            typepattern = []
-
-            for typestr in tokens[1:]:
-                if ((len(typestr) >= 2) and 
-                    (typestr[0] == '/') and (typestr[-1] == '/')):
-                    regex_str = typestr[1:-1]
-                    typepattern.append( re.compile(regex_str) )
-                else:
-                    typepattern.append(ttree_lex.EscCharStrToChar(typestr))
-
-            typepattern_to_coefftypes.append([typepattern, coefftype])
-            
-
-
-    assert(len(bond_ids) == len(bond_pairs))
-
-    for ie in range(0,len(bond_ids)):
-        bond_types.append(None)
-
-    for ie in range(0, len(bond_ids)):
-        bondid = bond_ids[ie]
-        (atomid1, atomid2) = bond_pairs[ie]
-
-        if atomid1 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"'+atomid1+'\"\n')
-
-        if atomid2 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"'+atomid2+'\"\n')
-
-        atomtype1 = atomids2types[atomid1]
-        atomtype2 = atomids2types[atomid2]
-
-        for typepattern, coefftype in typepattern_to_coefftypes:
-
-            # use string comparisons to check if atom types match the pattern
-            if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or
-                ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)):
-                # ("MatchesAll()" defined in "ttree_lex.py")
-
-                bond_types[ie] = coefftype
-
-    for ie in range(0, len(bond_ids)):
-        if not bond_types[ie]:
-            (atomid1, atomid2) = bond_pairs[ie]
-            atomtype1 = atomids2types[atomid1]
-            atomtype2 = atomids2types[atomid2]
-            raise ttree_lex.InputError('Error: No bond types defined for the bond between\n'
-                              '       atoms '+atomid1+' (type '+atomtype1+')\n'
-                              '         and '+atomid2+' (type '+atomtype2+')\n')
-
-
-
-
-if __name__ == "__main__":
-
-    g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
-    g_date_str     = '2015-11-09'
-    g_version_str  = '0.11'
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-    if sys.version < '3':
-        sys.stderr.write(' (python version < 3)\n')
-    else:
-        sys.stderr.write('\n')
-
-    try:
-        fname_atoms = None
-        fname_bond_list = None
-        fname_bondsbytype = None
-        section_name = 'Data Bond List'  # (This will be replaced later.)
-        atom_style = 'full'
-        prefix=''
-        suffix=''
-        bond_lack_types = False
-
-        argv = [arg for arg in sys.argv]
-
-
-        # Loop over the remaining arguments not processed yet.
-        # These arguments are specific to the lttree.py program
-        # and are not understood by ttree.py:
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if ((argv[i].lower() == '-?') or
-                (argv[i].lower() == '--?') or
-                (argv[i].lower() == '-help') or
-                (argv[i].lower() == '-help')):
-                if i+1 >= len(argv):
-                    sys.stdout.write(man_page_text+'\n')
-                    sys.exit(0)
-
-            elif argv[i].lower() == '-atoms':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
-                fname_atoms = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bonds':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
-                fname_bond_list = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bond-list':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                    #                 '       text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
-                fname_bond_list = argv[i+1]
-                section_name = "Data Bond List"
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bondsbytype':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-
-                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
-                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
-                    #                 '       of a LAMMPS data file.\n')
-                fname_bondsbytype = argv[i+1]
-                del(argv[i:i+2])
-
-            elif ((argv[i].lower() == '-atom-style') or 
-                (argv[i].lower() == '-atom_style')):
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                     '       (Or single quoted string which includes a space-separated\n'
-                                     '       list of column names.)\n')
-                atom_style = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-prefix':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n'
-                                     '       (a string you want to appear to the left of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-suffix':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n'
-                                     '       (a string you want to appear to the right of the integer\n'
-                                     '        which counts the bonded interactions you have generated.)\n')
-                prefix = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i][0] == '-':
-                raise ttree_lex.InputError('Error('+g_program_name+'):\n'
-                                 'Unrecognized command line argument \"'+argv[i]+'\"\n')
-            else:
-                i += 1
-
-        if len(argv) != 1:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.)\n')
-
-        bond_types = []
-        bond_ids = []
-        bond_pairs = []
-
-        fatoms = open(fname_atoms, 'r')
-        fbonds = open(fname_bond_list, 'r')
-        fbondsbytype = open(fname_bondsbytype, 'r')
-        lines_atoms = fatoms.readlines()
-        lines_bonds = fbonds.readlines()
-        lines_bondsbytype = fbondsbytype.readlines()
-        fatoms.close()
-        fbonds.close()
-        fbondsbytype.close()
-
-        LookupBondTypes(bond_types,
-                        bond_ids,
-                        bond_pairs,
-                        lines_atoms,
-                        lines_bonds,
-                        lines_bondsbytype,
-                        atom_style,
-                        section_name,
-                        prefix='',
-                        suffix='')
-
-        assert(len(bond_types) == len(bond_ids) == len(bond_pairs))
-
-        ie=0
-        N = len(bond_types)
-        for ie in range(0, N):
-            sys.stdout.write(bond_ids[ie] + ' ' +
-                             bond_types[ie] + ' ' +
-                             bond_pairs[ie][0] + ' ' +
-                             bond_pairs[ie][1] + '\n')
-
-
-    except (ValueError, ttree_lex.InputError) as err:
-        sys.stderr.write('\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/chargepairs_by_type.py b/tools/moltemplate/src/chargepairs_by_type.py
deleted file mode 100644
index 3de8131141..0000000000
--- a/tools/moltemplate/src/chargepairs_by_type.py
+++ /dev/null
@@ -1,389 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-    chargepairs_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS)
-    data file containing bonded many-body interactions by atom type
-    (and bond type), and generates a list of atom charges in LAMMPS input
-    script format consistent with those types (to the standard out).
-
-    Typical Usage:
-
-    chargepairs_by_type.py -atoms atoms.data \\
-                           -bonds bonds.data \\
-                           -chargepairsbytype chargepairs_by_type.data \\
-                           > list_of_atom_charges.in
-
-"""
-
-#                     -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\
-
-import sys
-from collections import defaultdict
-#from extract_lammps_data import *
-#from nbody_by_type_lib import GenInteractions_str
-import ttree_lex
-#from ttree_lex import *
-from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid
-
-
-
-def LookupChargePairs(chargebyatomid,
-                      #bond_ids,
-                      #bond_pairs,
-                      lines_atoms,
-                      lines_bonds,
-                      lines_bond_list,
-                      lines_chargepairsbytype,
-                      atom_style,
-                      section_name,
-                      prefix='',
-                      suffix=''):
-                      #bond_ids_offset=0):
-                      #report_progress = False):
-    """
-    LookupChargePairs() looks up partial-charge pair contributions from the
-    types of atoms participating in a bond.
-
-    Output:
-    ...It looks up the corresponding change in the partial charges for
-       each pair of atoms and stores this in the "chargebyatomid" dictionary.
-
-    Input (continued):
-       This function requires:
-    ...a list of bonded pairs of atoms
-        stored in the lines_bonds variable (from the "Data Bond List"
-                                       or "Data Bonds AtomId AtomId" sections)
-    ...and a list of atom types
-        stored in the lines_atoms variable (from the "Data Atoms" section)
-
-    ...and a list of charge-pairs-as-a-function-of-atom-types
-        stored in the lines_chargepairsbytype (from the "Data Bonds By Type" section)
-
-    """
-
-    column_names = AtomStyle2ColNames(atom_style)
-    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-
-    atomids = []
-    atomtypes = []
-    atomids2types = {}
-
-    for iv in range(0, len(lines_atoms)):
-        line = lines_atoms[iv].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-            if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)):
-                sys.stderr.write("\""+line+"\"\n")
-                raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.'))
-            tokens = ttree_lex.SplitQuotedString(line)
-            atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid])
-            atomids.append(atomid)
-            atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype])
-            atomtypes.append(atomtype)
-            atomids2types[atomid] = atomtype
-
-
-    #assert(isinstance(bond_ids, list))
-    #assert(isinstance(bond_types, list))
-    #assert(isinstance(bond_pairs, list))
-    #del bond_ids[:]
-    #del bond_types[:]
-    #del bond_pairs[:]
-    bond_pairs = []
-
-    for ie in range(0, len(lines_bond_list)):
-        line = lines_bond_list[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) == 0:
-            continue
-        tokens = ttree_lex.SplitQuotedString(line)
-        if len(tokens) == 3:
-            #bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
-            bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]),
-                                ttree_lex.EscCharStrToChar(tokens[2])) )
-        else:
-            raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-
-    for ie in range(0, len(lines_bonds)):
-        line = lines_bonds[ie].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) == 0:
-            continue
-        tokens = ttree_lex.SplitQuotedString(line)
-        if len(tokens) == 4:
-            #bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0]))
-            #bond_types.append(ttree_lex.EscCharStrToChar(tokens[1]))
-            bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[2]),
-                                ttree_lex.EscCharStrToChar(tokens[3])) )
-        else:
-            raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-
-
-    #for ie in range(0, len(lines_bonds_atomid_atomid)):
-    #    line = lines_bonds_atomid_atomid[ie].strip()
-    #    if '#' in line:
-    #        icomment = line.find('#')
-    #        line = (line[:icomment]).strip()
-    #    if len(line) == 0:
-    #        continue
-    #    tokens = ttree_lex.SplitQuotedString(line)
-    #    if len(tokens) == 2:
-    #        #bondid_n = bond_ids_offset + len(bond_ids) + 1
-    #        #bond_ids.append(prefix+str(bondid_n)+suffix)
-    #        bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]),
-    #                            ttree_lex.EscCharStrToChar(tokens[1])) )
-    #    else:
-    #        raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.'))
-
-
-
-    assert(len(bond_types) == 0)
-    typepattern_to_chargepairs = []
-    warning_unassigned_chargepairs = None
-
-    for i in range(0, len(lines_chargepairsbytype)):
-        line = lines_chargepairsbytype[i].strip()
-        if '#' in line:
-            icomment = line.find('#')
-            line = (line[:icomment]).strip()
-        if len(line) > 0:
-            tokens = ttree_lex.SplitQuotedString(line)
-
-            if (len(tokens) != 4):
-                raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n'
-                                 'Offending line:\n'+
-                                 '\"'+line+'\"\n'
-                                 'Expected 4 columns\n'))
-
-            chargepair = (float(tokens[2]),
-                          float(tokens[3]))
-                                                     
-            typepattern = []
-
-            for typestr in tokens[:2]:
-                if ((len(typestr) >= 2) and 
-                    (typestr[0] == '/') and (typestr[-1] == '/')):
-                    regex_str = typestr[1:-1]
-                    typepattern.append( re.compile(regex_str) )
-                else:
-                    typepattern.append(ttree_lex.EscCharStrToChar(typestr))
-
-            typepattern_to_chargepairs.append([typepattern, chargepair])
-
-
-    for atomid1, atomid2 in bond_pairs:
-
-        if atomid1 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"'+atomid1+'\"\n')
-
-        if atomid2 not in atomids2types:
-            raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n'
-                                       '       This usually happens when the user mistypes one of the names of the\n'
-                                       '       $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n'
-                                       '       To find out where the mistake occured, search the \n'
-                                       '       \"ttree_assignments.txt\" file for:\n'
-                                       '       \"'+atomid2+'\"\n')
-
-
-        atomtype1 = atomids2types[atomid1]
-        atomtype2 = atomids2types[atomid2]
-
-        for typepattern, chargepair in typepattern_to_chargepairs:
-            # use string comparisons to check if atom types match the pattern
-            if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern):
-                # ("MatchesAll()" defined in "ttree_lex.py")
-                chargebyatomid[atomid1] += chargepair[0]
-                chargebyatomid[atomid2] += chargepair[1]
-            elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern):
-                chargebyatomid[atomid1] += chargepair[1]
-                chargebyatomid[atomid2] += chargepair[0]
-            else:
-                if not warning_unassigned_chargepairs:
-                    warning_unassigned_chargepairs = (atomid1, atomid2)
-
-
-    if warning_unassigned_chargepairs:
-        sys.stderr.write('---------------------------------------------------------------------------\n'
-                         'Warning: bonds found between atoms with no partial-charge rules.\n'
-                         '         This means that somewhere you are using a force-field\n'
-                         '         which assigns atomic charge according to the bonds these atoms\n'
-                         '         participate in, AND at least one pair of bonded atoms does NOT have\n'
-                         '         a rule defined to assign charges to that pair of atoms.\n'
-                         '         This can happen if there is a problem with the force-field file\n'
-                         '         OR if you are defining the charges for these atoms manually\n'
-                         '         In the later case, it is not a problem.\n'
-                         '         The first bond with this problem is between this pair of atoms:\n'
-                         '            '+str(warning_unassigned_chargepairs[0])+'\n'
-                         '            '+str(warning_unassigned_chargepairs[1])+'\n'
-                         '---------------------------------------------------------------------------\n')           
-
-
-
-
-
-if __name__ == "__main__":
-
-    g_program_name = __file__.split('/')[-1]  # = 'nbody_by_type.py'
-    g_date_str     = '2016-10-16'
-    g_version_str  = '0.11'
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ')
-    if sys.version < '3':
-        sys.stderr.write(' (python version < 3)\n')
-    else:
-        sys.stderr.write('\n')
-
-    try:
-        fname_atoms = None
-        fname_bonds = None
-        fname_bond_list = None
-        fname_chargepairsbytype = None
-        section_name = 'Data Bond List'  # (This will be replaced later.)
-        atom_style = 'full'
-        prefix=''
-        suffix=''
-        bond_lack_types = False
-
-        argv = [arg for arg in sys.argv]
-
-
-        # Loop over the remaining arguments not processed yet.
-        # These arguments are specific to the lttree.py program
-        # and are not understood by ttree.py:
-        i = 1
-        while i < len(argv):
-            #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-            if ((argv[i].lower() == '-?') or
-                (argv[i].lower() == '--?') or
-                (argv[i].lower() == '-help') or
-                (argv[i].lower() == '-help')):
-                if i+1 >= len(argv):
-                    sys.stdout.write(man_page_text+'\n')
-                    sys.exit(0)
-
-            elif argv[i].lower() == '-atoms':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Atoms" section of a LAMMPS data file.\n')
-                fname_atoms = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bonds':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                                     '       text which might appear in the "Bonds" section of a LAMMPS data file.\n')
-                fname_bonds = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i].lower() == '-bond-list':
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n'
-                    #                 '       text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n')
-                fname_bond_list = argv[i+1]
-                section_name = "Data Bond List"
-                del(argv[i:i+2])
-
-            elif ((argv[i].lower() == '-chargepairsbytype') or 
-                  (argv[i].lower() == '-chargepairs-by-type') or 
-                  (argv[i].lower() == '-charge-pairs-by-type')):
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n')
-
-                    #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n'
-                    #                 '       text which might appear in the "'+section_name+' By Type" section\n'
-                    #                 '       of a LAMMPS data file.\n')
-                fname_chargepairsbytype = argv[i+1]
-                del(argv[i:i+2])
-
-            elif ((argv[i].lower() == '-atom-style') or 
-                (argv[i].lower() == '-atom_style')):
-                if i+1 >= len(argv):
-                    raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                     '       (Or single quoted string which includes a space-separated\n'
-                                     '       list of column names.)\n')
-                atom_style = argv[i+1]
-                del(argv[i:i+2])
-
-            elif argv[i][0] == '-':
-                raise ttree_lex.InputError('Error('+g_program_name+'):\n'
-                                 'Unrecognized command line argument \"'+argv[i]+'\"\n')
-            else:
-                i += 1
-
-        if len(argv) != 1:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.)\n')
-
-        bond_types = []
-        fatoms = open(fname_atoms, 'r')
-        lines_bonds = []
-        lines_bond_list = []
-        fbonds = fbond_list = None
-        try:
-            if fname_bonds != None:
-                fbonds = open(fname_bonds, 'r')
-                lines_bonds = fbonds.readlines()
-                fbonds.close()
-        except IOError: 
-            pass
-        try:
-            if fname_bond_list != None:
-                fbond_list = open(fname_bond_list, 'r')
-                lines_bond_list = fbond_list.readlines()
-                fbond_list.close()
-        except IOError: 
-            pass
-        if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)):
-            sys.stderr.write('Error('+g_program_name+'): No bonds defined for this system\n'
-                             '      (This error may be a bug in moltemplate.)\n')
-        fchargepairsbytype = open(fname_chargepairsbytype, 'r')
-        lines_atoms = fatoms.readlines()
-        
-        lines_chargepairsbytype = fchargepairsbytype.readlines()
-        fatoms.close()
-        fchargepairsbytype.close()
-        chargebyatomid = defaultdict(float)
-
-        LookupChargePairs(chargebyatomid,
-                          lines_atoms,
-                          lines_bonds,
-                          lines_bond_list,
-                          lines_chargepairsbytype,
-                          atom_style,
-                          section_name)
-
-        for atomid, charge in chargebyatomid.items():
-            sys.stdout.write('  set atom ' + str(atomid) +
-                             ' charge ' + str(charge) + '\n')
-
-    except (ValueError, ttree_lex.InputError) as err:
-        sys.stderr.write('\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/dump2data.py b/tools/moltemplate/src/dump2data.py
deleted file mode 100644
index 25c73219dd..0000000000
--- a/tools/moltemplate/src/dump2data.py
+++ /dev/null
@@ -1,1290 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-"""
-dump2data.py
-
-Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin)
-and construct a new DATA file (to the stdout).
-A reference DATA file is needed (argument).
-
-   basic usage 
-./dump2data.py orig_file.data < dump.lammpstrj > new_file.data
-   (This extract last frame, uses "full" atom_style.)
-
-   options:
-./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data
-
-"""
-
-# Authors: Andrew Jewett
-# License: New BSD License
-# Copyright (c) 2014
-# All rights reserved.
-
-
-import sys
-from collections import defaultdict
-from operator import itemgetter, attrgetter
-
-
-class InputError(Exception):
-    def __init__(self, err_msg):
-        self.err_msg = err_msg
-    def __str__(self):
-        return self.err_msg
-
-
-def ErrorLeader(infile, lineno):
-    return '\"'+infile+'\", line '+str(lineno)+': '
-
-
-class MiscSettings(object):
-    def __init__(self):
-        self.tstart = None
-        self.tstop = None
-        self.timestep_str = ''
-        self.last_frame = False
-        self.center_frame = False
-        self.output_format = 'data'
-        self.input_format = 'dump'
-        self.multi = True
-        self.skip_interval = 1
-        self.scale = None
-
-
-class AtomStyleSettings(object):
-    def __init__(self):
-        # The following new member data indicate which columns store
-        # LAMMPS-specific information.  
-        # The next 6 members store keep track of the different columns 
-        # of the "Atoms" section of a LAMMPS data file:
-        self.column_names = [] #<--A list of column names (optional)
-        self.i_coords=[] #<--A triplet of integers indicating which columns store coordinate data
-        #self.ii_coords= [] #<--A list of triplets of column indexes storing coordinate data
-        self.ii_vects=[]       #<--A list of triplets of column indexes storing directional data
-                               #   (such as dipole or ellipsoid orientations)
-        self.i_atomid=None     #<--An integer indicating which column has the atomid
-        self.i_atomtype=None   #<--An integer indicating which column has the atomtype
-        self.i_molid=None      #<--An integer indicating which column has the molid, if applicable
-
-
-
-class DataSettings(AtomStyleSettings):
-    def __init__(self):
-        AtomStyleSettings.__init__(self)
-        self.contents  = ''
-        self.file_name = ''
-
-
-
-# Atom Styles in LAMMPS as of 2011-7-29
-g_style_map = {'angle':    ['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'atomic':   ['atom-ID','atom-type','x','y','z'],
-               'bond':     ['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'charge':   ['atom-ID','atom-type','q','x','y','z'],
-               'colloid':  ['atom-ID','atom-type','x','y','z'],
-               'dipole':   ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'],
-               'electron': ['atom-ID','atom-type','q','spin','eradius','x','y','z'],
-               'ellipsoid':['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'],
-               'full':     ['atom-ID','molecule-ID','atom-type','q','x','y','z'],
-               'granular': ['atom-ID','atom-type','diameter','density','x','y','z'],
-               'molecular':['atom-ID','molecule-ID','atom-type','x','y','z'],
-               'peri':     ['atom-ID','atom-type','volume','density','x','y','z'],
-               'hybrid':   ['atom-ID','atom-type','x','y','z']}
-
-
-
-
-def AtomStyle2ColNames(atom_style_string):
-
-    atom_style_string = atom_style_string.strip()
-    if len(atom_style_string) == 0:
-        raise InputError('Error(dump2data): Invalid atom_style\n'
-                         '       (The atom_style command was followed by an empty string.)\n')
-    atom_style_args = atom_style_string.split()
-    atom_style      = atom_style_args[0]
-
-    hybrid_args     = atom_style_args[1:]
-    if (atom_style not in g_style_map):
-        if (len(atom_style_args) >= 2):
-            # If the atom_style_string includes at least 2 words, then we 
-            # interpret this as a list of the individual column names
-            return atom_style_args
-        else:
-            raise InputError('Error(dump2data): Unrecognized atom_style: \"'+atom_style+'\"\n')
-
-    if (atom_style != 'hybrid'):
-        return g_style_map[atom_style]
-    else:
-        column_names = ['atom-ID','atom-type','x','y','z']
-        if (len(hybrid_args)==0):
-                raise InputError('Error(dump2data): atom_style hybrid must be followed by a sub_style.\n')
-        for sub_style in hybrid_args:
-            if (sub_style not in g_style_map):
-                raise InputError('Error(dump2data): Unrecognized atom_style: \"'+sub_style+'\"\n')
-            for cname in g_style_map[sub_style]:
-                if cname not in column_names:
-                    column_names.append(cname)
-
-        return column_names
-
-
-def ColNames2AidAtypeMolid(column_names):
-    # Because of the diversity of ways that these 
-    # numbers are referred to in the LAMMPS documentation,
-    # we have to be flexible and allow the user to refer
-    # to these quantities in a variety of ways.
-    # Hopefully this covers everything:
-
-    i_atomid = None
-    if 'atom-ID' in column_names:
-        i_atomid = column_names.index('atom-ID')
-    elif 'atom−ID' in column_names: # (− is the character used in the manual)
-        i_atomid = column_names.index('atom−ID')
-    elif 'atomID' in column_names:
-        i_atomid = column_names.index('atomID')
-    elif 'atomid' in column_names:
-        i_atomid = column_names.index('atomid')
-    elif 'id' in column_names:
-        i_atomid = column_names.index('id')
-    elif 'atom' in column_names:
-        i_atomid = column_names.index('atom')
-    elif '$atom' in column_names:
-        i_atomid = column_names.index('$atom')
-    else:
-        raise InputError('Error(dump2data): List of column names lacks an \"atom-ID\"\n')
-
-    i_atomtype = None
-    if 'atom-type' in column_names:
-        i_atomtype = column_names.index('atom-type')
-    elif 'atom−type' in column_names: # (− hyphen character used in manual)
-        i_atomtype = column_names.index('atom−type')
-    elif 'atomtype' in column_names:
-        i_atomtype = column_names.index('atomtype')
-    elif 'type' in column_names:
-        i_atomtype = column_names.index('type')
-    elif '@atom' in column_names:
-        i_atomtype = column_names.index('@atom')
-    else:
-        raise InputError('Error(dump2data): List of column names lacks an \"atom-type\"\n')
-
-    i_molid = None
-    if 'molecule-ID' in column_names:
-        i_molid = column_names.index('molecule-ID')
-    elif 'molecule−ID' in column_names: # (− hyphen character used in manual)
-        i_molid = column_names.index('molecule−ID')
-    elif 'moleculeID' in column_names:
-        i_molid = column_names.index('moleculeID')
-    elif 'moleculeid' in column_names:
-        i_molid = column_names.index('moleculeid')
-    elif 'molecule' in column_names:
-        i_molid = column_names.index('molecule')
-    elif 'molID' in column_names:
-        i_molid = column_names.index('molID')
-    elif 'molid' in column_names:
-        i_molid = column_names.index('molid')
-    elif 'mol' in column_names:
-        i_molid = column_names.index('mol')
-    elif '$mol' in column_names:
-        i_molid = column_names.index('$mol')
-    else:
-        pass # some atom_types do not have a valid molecule-ID
-
-    return i_atomid, i_atomtype, i_molid
-
-
-
-def ColNames2Coords(column_names):
-    """ Which of the columns correspond to coordinates 
-        which must be transformed using rigid-body 
-        (affine: rotation + translation) transformations?
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    i_x = None
-    i_y = None
-    i_z = None
-    if 'x' in column_names:
-        i_x = column_names.index('x')
-    if 'y' in column_names:
-        i_y = column_names.index('y')
-    if 'z' in column_names:
-        i_z = column_names.index('z')
-    if (((i_x != None) != (i_y != None)) or
-        ((i_y != None) != (i_z != None)) or
-        ((i_z != None) != (i_x != None))):
-        raise InputError('Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n')
-    return [[i_x, i_y, i_z]]
-
-
-def ColNames2Vects(column_names):
-    """ Which of the columns correspond to coordinates 
-        which must be transformed using rotations?
-        Some coordinates like dipole moments and 
-        ellipsoid orientations should only be rotated
-        (not translated).
-        This function outputs a list of lists of triplets of integers.
-
-    """
-    vects = []
-    i_mux = None
-    i_muy = None
-    i_muz = None
-    if 'mux' in column_names:
-        i_mux = column_names.index('mux')
-    if 'muy' in column_names:
-        i_muy = column_names.index('muy')
-    if 'muz' in column_names:
-        i_muz = column_names.index('muz')
-    if (((i_mux != None) != (i_muy != None)) or
-        ((i_muy != None) != (i_muz != None)) or
-        ((i_muz != None) != (i_mux != None))):
-        raise InputError('Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n')
-    if i_mux != None:
-        vects.append([i_mux, i_muy, i_muz])
-    i_quati = None
-    i_quatj = None
-    i_quatk = None
-    if 'quati' in column_names:
-        i_quati = column_names.index('quati')
-    if 'quatj' in column_names:
-        i_quatj = column_names.index('quatj')
-    if 'quatk' in column_names:
-        i_quatk = column_names.index('quatk')
-    if (((i_quati != None) != (i_quatj != None)) or
-        ((i_quatj != None) != (i_quatk != None)) or
-        ((i_quatk != None) != (i_quati != None))):
-        raise InputError('Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n')
-    if i_quati != None:
-        vects.append([i_quati, i_quatj, i_quatk])
-    return vects
-
-
-
-
-
-def ParseArgs(argv, 
-              misc_settings, 
-              data_settings, 
-              warning_strings=None):
-
-    # Loop over the remaining arguments not processed yet.
-    # These arguments are specific to the lttree.py program
-    # and are not understood by this program.
-    i = 1
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if ((argv[i].lower() == '-atomstyle') or 
-            (argv[i].lower() == '-atom_style') or 
-            (argv[i].lower() == '-atom-style')):
-            in_init = []
-            if i+1 >= len(argv):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                 '       (Or single quoted string which includes a space-separated\n'
-                                 '       list of column names.)\n')
-            data_settings.column_names = AtomStyle2ColNames(argv[i+1])
-            sys.stderr.write('    \"Atoms\" column format:\n')
-            sys.stderr.write('    '+(' '.join(data_settings.column_names))+'\n')
-
-            # ColNames2Coords() and ColNames2Vects() generate lists of
-            # triplets of integers, storing the column numbers containing
-            # x, y, and z coordinate values, and vx,vy,vz direction vectors.
-            data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
-            ii_coords = ColNames2Coords(data_settings.column_names)
-            # This program assumes that there is only one coordinate triplet
-            # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
-            assert(len(ii_coords) == 1)
-            data_settings.i_coords = ii_coords[0]
-
-            # Now figure out which columns correspond to atomid, atomtype, molid
-            data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names)
-            del(argv[i:i+2])
-
-        elif (argv[i].lower() == '-icoord'):
-            if i+1 >= len(argv):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for coordinates in\n'
-                                 '       the \"Atoms\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-
-            #ii_coords = []
-            #for i in range(0, len(ilist)/3):
-            #    cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1]
-            #    ii_coords.append(cols)
-            #if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)):
-            #    raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n')
-
-            data_settings.i_coords = ilist
-            if (len(i_coords) != 3):
-                raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n')
-
-            data_settings.i_coords = ii_coords[0]
-
-            del(argv[i:i+2])
-
-        elif (argv[i].lower() == '-ivect'):
-            if i+1 >= len(argv):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for direction vectors in\n'
-                                 '       the \"Atoms\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 intebers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-
-            data_settings.ii_vects = []
-            for i in range(0, len(ilist)/3):
-                cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1]
-                setting.ii_vects.append(cols)
-            # This should override any earlier settings as a result of the
-            # -atomstyle argument.  So you can specify a custom list of column
-            # names using -atomstyle "list of column names", and then afterwards
-            # specify which of these columns correspond to direction vectors
-            # using the "-ivect" command line argument later on.
-            # This way, in theory you should be able to read columns from
-            # new custom atom-styles that have not been invented yet.
-            # (Although I haven't tested this.)
-
-            del(argv[i:i+2])
-        # i_atomid is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-iatomid') or 
-              (argv[i].lower() == '-iid') or 
-              (argv[i].lower() == '-iatom-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomid = int(argv[i+1])-1
-            del(argv[i:i+2])
-        # i_atomtype is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-iatomtype') or 
-              (argv[i].lower() == '-itype') or               
-              (argv[i].lower() == '-iatom-type')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the atom type.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomtype = int(argv[i+1])-1
-            del(argv[i:i+2])
-        # i_molid is not really needed for this program, but I load it anyway
-        elif ((argv[i].lower() == '-imolid') or 
-              (argv[i].lower() == '-imol') or 
-              (argv[i].lower() == '-imol-id') or 
-              (argv[i].lower() == '-imoleculeid') or 
-              (argv[i].lower() == '-imolecule-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"Atoms\" section of a\n'
-                                 '       LAMMPS data file contains the molecule id number.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            del(argv[i:i+2])
-        # Which frame do we want?
-        elif (argv[i].lower() == '-t'):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n'
-                                 '       the frame you want to extract from the dump file (trajectory).\n'
-                                 '       This integer should match the timestep corresponding to the frame\n'
-                                 '       whose coordinates you wish to extract.\n')
-            misc_settings.timestep_str = argv[i+1]
-            del(argv[i:i+2])
-            misc_settings.multi = False
-            misc_settings.last_frame = False
-
-        elif (argv[i].lower() == '-tstart'):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n'
-                                 '       the first frame you want to extract from the dump file (trajectory).\n'
-                                 '       This integer should match the timestep corresponding to the frame\n'
-                                 '       (after which) you wish to extract coordinates.\n')
-            misc_settings.tstart = float(argv[i+1])
-            del(argv[i:i+2])
-            misc_settings.multi = True
-
-        elif (argv[i].lower() == '-tstop'):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an number indicating\n'
-                                 '       the first frame you want to extract from the dump file (trajectory).\n'
-                                 '       Frames after this timestep will be ignored.\n')
-            misc_settings.tstop = float(argv[i+1])
-            del(argv[i:i+2])
-            misc_settings.multi = True
-
-        elif (argv[i].lower() == '-center'):
-            misc_settings.center_frame = True
-            del(argv[i:i+1])
-
-        elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')):
-            misc_settings.output_format = 'raw'
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-rawin'):
-            misc_settings.input_format = 'raw'
-            misc_settings.multi = False
-            del(argv[i:i+1])
-
-        elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')):
-            misc_settings.output_format = 'xyz'
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-xyzin'):
-            misc_settings.input_format = 'xyz'
-            misc_settings.multi = False
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-multi'):
-            misc_settings.multi = True
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-last'):
-            misc_settings.last_frame = True
-            misc_settings.multi = False
-            del(argv[i:i+1])
-
-        elif (argv[i].lower() == '-interval'):
-            misc_settings.skip_interval = int(argv[i+1])
-            del(argv[i:i+2])
-
-        elif (argv[i].lower() == '-scale'):
-            misc_settings.scale = float(argv[i+1])
-            del(argv[i:i+2])
-
-        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
-            raise InputError('Error(dump2data): Unrecognized command line argument \"'+argv[i]+'\"\n')
-        else:
-            i += 1
-
-    usage_examples = \
-"""    Typical usage:
-dump2data.py orig_file.data < dump.lammpstrj > new_file.data
-      (This extracts last frame, uses "full" atom_style.)
-    Additional options:
-dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data
-"""
-
-    #if __name__ == "__main__":
-
-    if (len(argv) > 2):
-        # if there are more than 2 remaining arguments,
-        #   AND
-        # no other function will process the remaining argument list
-        # (ie. if __name__ == "__main__")
-        #   THEN
-        raise InputError('    ----\n'
-                         'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n'
-                         '       \"'+(' '.join(argv))+'\"\n'
-                         '    ----\n'
-                         +usage_examples)
-    elif (len(argv) < 2):
-        if misc_settings.output_format == 'data':
-            raise InputError('    ----\n'
-                             'ERROR(dump2data): Problem with argument list:\n'
-                             '       Expected a LAMMPS .data file as an argument.\n'
-                             '    ----\n'
-                             +usage_examples)
-    else:
-        in_data_file            = open(argv[1], 'r')
-        data_settings.file_name = argv[1];
-        data_settings.contents  = in_data_file.readlines()
-        in_data_file.close()
-
-    #end of if-then statement for "if __name__ == "__main__""
-
-    if len(data_settings.i_coords) == 0:
-        if warning_strings != None:
-            warning_strings.append('WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")')
-        warn_atom_style_unspecified = True
-        # The default atom_style is "full"
-        data_settings.column_names = AtomStyle2ColNames('full')
-        ii_coords = ColNames2Coords(data_settings.column_names)
-        # This program assumes that there is only one coordinate triplet
-        # (x,y,z) for each atom.  Hence we assume that len(ii_coords)==1
-        assert(len(ii_coords) == 1)
-        data_settings.i_coords = ii_coords[0]
-        data_settings.ii_vects = ColNames2Vects(data_settings.column_names)
-        data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names)
-
-        ### sys.stderr.write('########################################################\n'
-        ###                  '##            WARNING: atom_style unspecified         ##\n'
-        ###                  '##    --> \"Atoms\" column data has an unknown format.  ##\n'
-        ###                  '##              Assuming atom_style = \"full\"          ##\n'
-        ###                  '########################################################\n'
-        ###                  '## To specify the \"Atoms\" column format you can:      ##\n'
-        ###                  '##   1) Use the -atom_style \"STYLE\"  argument         ##\n'
-        ###                  '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
-        ###                  '##      atom_style, including hybrid styles.(Standard ##\n' 
-        ###                  '##      atom styles defined in 2011 are supported.)   ##\n'
-        ###                  '##   2) Use the -atom_style \"COL_LIST\"    argument    ##\n'
-        ###                  '##      where \"COL_LIST" is a quoted list of strings  ##\n'
-        ###                  '##      indicating the name of each column.           ##\n'
-        ###                  '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
-        ###                  '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
-        ###                  '##      and \"quati\",\"quatj\",\"quatk\" are               ##\n'
-        ###                  '##      interpreted as direction vectors.             ##\n'
-        ###                  '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
-        ###                  '##      where \"cx cy cz\" is a list of integers        ##\n'
-        ###                  '##      indicating the column numbers for the x,y,z   ##\n'
-        ###                  '##      coordinates of each atom.                     ##\n'
-        ###                  '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
-        ###                  '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
-        ###                  '##      integers indicating the column numbers for    ##\n'
-        ###                  '##      the vector that determines the direction of a ##\n'
-        ###                  '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
-        ###                  '##      (More than one triplet can be specified. The  ##\n'
-        ###                  '##       number of entries must be divisible by 3.)   ##\n'
-        ###                  '##   5) Include a                                     ##\n'
-        ###                  '##      write(\"in_init.txt\"){atom_style ...}          ##\n'
-        ###                  '##      statement in your .ttree file.                ##\n'
-        ###                  '########################################################\n')
-
-
-
-
-def GetIntAtomID(pair):
-    return int(pair[0])
-
-
-
-def WriteFrameToData(out_file,
-                     descr_str,
-                     misc_settings,
-                     data_settings,
-                     natoms,
-                     coords,
-                     coords_ixiyiz,
-                     vects,
-                     velocities,
-                     atomtypes,
-                     molids,
-                     xlo_str, xhi_str, 
-                     ylo_str, yhi_str, 
-                     zlo_str, zhi_str,
-                     xy_str, xz_str, yz_str):
-
-    """
-    Open a data file.  Read the LAMMPS DATA file line by line.
-    When the line contains information which is also in the dump file,
-    replace that information with information from the dump file.
-    (Information from a dump file is stored in the arguments to this function.)
-    The resulting file also has LAMMPS DATA format.
-
-    """
-
-    section = ''
-    firstline = True
-    for line in data_settings.contents:
-        ic = line.find('#')
-        if ic != -1:
-            line = line[:ic]
-        line = line.strip()
-
-        if firstline: # Construct a new descriptive header line:
-            if descr_str != None:
-                line = descr_str
-            firstline = False
-
-        if (len(line) > 0):
-            # The initial section (section='') is assumed to be 
-            # the "LAMMPS Description" section.  This is where the
-            # box boundaries are specified.
-            if section == '':
-                tokens = line.split()
-                if ((len(tokens) >= 2) and
-                    ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and
-                    ((xlo_str != None) and (xhi_str != None))):
-                    tokens[0] = xlo_str
-                    tokens[1] = xhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 2) and
-                      ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and
-                      ((ylo_str != None) and (yhi_str != None))):
-                    tokens[0] = ylo_str
-                    tokens[1] = yhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 2) and
-                      ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and
-                      ((zlo_str != None) and (zhi_str != None))):
-                    tokens[0] = zlo_str
-                    tokens[1] = zhi_str
-                    line = ' '.join(tokens)
-                elif ((len(tokens) >= 3) and
-                      ((tokens[-3] == 'xy') and
-                       (tokens[-2] == 'xz') and
-                       (tokens[-1] == 'yz')) and
-                      ((xy_str != None) and
-                       (xz_str != None) and
-                       (yz_str != None))):
-                    tokens[0] = xy_str
-                    tokens[1] = xz_str
-                    tokens[2] = yz_str
-                    line = ' '.join(tokens)
-            if (line in set(['Masses', 'Velocities', 'Atoms',
-                             'Bond Coeffs', 'Angle Coeffs',
-                             'Dihedral Coeffs', 'Improper Coeffs',
-                             'Bonds', 'Angles', 'Dihedrals', 'Impropers'])):
-                section = line
-            else:
-                if (section == 'Atoms'):
-                    tokens = line.split()
-                    atomid = tokens[0]
-
-                    # update the atomtype and molID
-                    # (which may change during the simulation)
-                    if atomtypes:
-                        tokens[data_settings.i_atomtype] = atomtypes[atomid]
-                    if molids and data_settings.i_molid:
-                        tokens[data_settings.i_molid] = molids[atomid]
-
-                    if atomid in coords:
-                        # Loop over all of the vector degrees of
-                        # freedom of the particle, excluding coords
-                        # (for example: mu_x, mu_y, mu_z,
-                        #            or quat_i, quat_j, quat_k)
-                        # In principle, depending on the atom_style,
-                        # there could be multiple vectors per atom.
-                        for I in range(0,len(data_settings.ii_vects)):
-                            vxvyvz = vects[atomid][I]
-                            i_vx = data_settings.ii_vects[I][0]
-                            i_vy = data_settings.ii_vects[I][1]
-                            i_vz = data_settings.ii_vects[I][2]
-                            if ((i_vx >= len(tokens)) or
-                                (i_vy >= len(tokens)) or
-                                (i_vz >= len(tokens))):
-                                raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
-                                                 '       Specify the atom_style using -atomstyle style.\n')
-                            if ((vxvyvz == None) or
-                                (type(vxvyvz) is not tuple)):
-                                assert(data_settings.column_names[i_vx] not in dump_column_names)
-                                raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"'+data_settings.column_names[i_vx]+'\"\n'
-                                                 '       However there are no columns with this name in your DUMP file\n'
-                                                 '       (or the column was not in the expected place).\n'
-                                                 '       Hence, the atom styles in the dump and data files do not match.')
-
-                            # Replace the vector components with numbers
-                            # from the dump file
-                            tokens[i_vx] = vxvyvz[0]
-                            tokens[i_vy] = vxvyvz[1]
-                            tokens[i_vz] = vxvyvz[2]
-
-                        # Now loop over the coordinates of each atom.
-                        #for I in range(0,len(data_settings.ii_coords)):
-                        #    xyz = coords[atomid][I]
-                        #            THIS LOOP IS SILLY.
-                        #            EACH ATOM ONLY HAS ONE SET OF X,Y,Z 
-                        #            COORDINATES. COMMENTING OUT THIS LOOP:
-                        #    i_x = data_settings.ii_coords[I][0]
-                        #    i_y = data_settings.ii_coords[I][1]
-                        #    i_z = data_settings.ii_coords[I][2]
-                        # USING THIS INSTEAD:
-
-                        xyz = coords[atomid]
-                        i_x = data_settings.i_coords[0]
-                        i_y = data_settings.i_coords[1]
-                        i_z = data_settings.i_coords[2]
-                        if ((i_x >= len(tokens)) or
-                            (i_y >= len(tokens)) or
-                            (i_z >= len(tokens))):
-                            raise InputError('Error(dump2data): Atom style incompatible with data file.\n'
-                                             '       Specify the atom_style using -atomstyle style.\n')
-                        # Replace the coordinates with coordinates from 
-                        # the dump file into tokens[i_x]...
-                        tokens[i_x] = str(xyz[0])
-                        tokens[i_y] = str(xyz[1])
-                        tokens[i_z] = str(xyz[2])
-
-                        # Are there there any integer coords 
-                        # (ix, iy, iz) in the dump file?
-                        if coords_ixiyiz[atomid]:
-                            assert(len(coords_ixiyiz[atomid]) == 3)
-                            # Integer coords stored in the DATA file too?
-                            if len(tokens)==(len(data_settings.column_names)+3):
-                                # Then replace the last 3 columns of the
-                                # line in the data file with: ix iy iz
-                                tokens[-3] = coords_ixiyiz[atomid][0]
-                                tokens[-2] = coords_ixiyiz[atomid][1]
-                                tokens[-1] = coords_ixiyiz[atomid][2]
-                            else:
-                                if (not misc_settings.center_frame):
-                                    # Append them to the end of the line:
-                                    tokens.append(coords_ixiyiz[atomid][0])
-                                    tokens.append(coords_ixiyiz[atomid][1])
-                                    tokens.append(coords_ixiyiz[atomid][2])
-
-                        # Now finally paste all the tokens together:
-                        line = ' '.join(tokens)
-
-
-                elif (section == 'Velocities'):
-                    tokens = line.split()
-                    atomid = tokens[0]
-                    if atomid in velocities:
-
-                        vxvyvz = velocities[atomid]
-                        if len(tokens) < 4:
-                            raise InputError('Error(dump2data): Not enough columns in the \"Velocities\" file.\n')
-                        # Replace the coordinates with coordinates from 
-                        # the dump file into tokens[i_x]...
-                        tokens[1] = str(vxvyvz[0])
-                        tokens[2] = str(vxvyvz[1])
-                        tokens[3] = str(vxvyvz[2])
-
-                        # Now finally paste all the tokens together:
-                        line = ' '.join(tokens)
-
-
-        out_file.write(line+'\n')
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-if __name__ == "__main__":
-
-    g_program_name = 'dump2data.py'
-    g_date_str     = '2015-8-11'
-    g_version_str  = 'v0.51'
-
-    #######  Main Code Below: #######
-    sys.stderr.write(g_program_name+' '+g_version_str+' '+g_date_str+' ')
-    #if sys.version < '3':
-    #    sys.stderr.write(' (python version < 3)\n')
-    #else:
-    sys.stderr.write('\n')
-
-    try:
-        data_settings = DataSettings()
-        misc_settings = MiscSettings()
-        warning_strings = []
-        ParseArgs(sys.argv, 
-                  misc_settings, 
-                  data_settings, 
-                  warning_strings)
-
-        # Open the lammps dump file (trajectory file)
-        # Skip to the line containing the correct frame/timestep.
-        # (this is the last frame by default).
-        # Read the "BOX BOUNDS" and the "ATOMS" sections.
-        # Store the x,y,z coordinates in the "coords" associative array
-        # (indexed by atom id, which could be non-numeric in general).
-
-        section = ''
-
-        #coords = defaultdict(list)
-        #coords_ixiyiz = defaultdict(list)
-        #vects = defaultdict(list)
-        #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None
-        #xy_str = xz_str = yz_str = None
-        #natoms = -1
-        #timestep_str = ''
-
-        frame_coords = defaultdict(list)
-        frame_coords_ixiyiz = defaultdict(list)
-        frame_vects = defaultdict(list)
-        frame_velocities = defaultdict(list)
-        frame_atomtypes = defaultdict(list)
-        frame_molid = defaultdict(list)
-        frame_xlo_str = frame_xhi_str = None
-        frame_ylo_str = frame_yhi_str = None
-        frame_zlo_str = frame_zhi_str = None
-        frame_xy_str  = frame_xz_str  = frame_yz_str = None
-        frame_natoms = -1
-        frame_timestep_str = ''
-        i_atomid = i_atomtype = i_molid = -1
-        i_x  = i_y  = i_z  = i_xu  = i_yu  = i_zu  = -1
-        i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1
-
-        dump_column_names = []
-
-        #num_frames_in = -1
-        num_frames_out = 0
-        finished_reading_frame = False
-        read_last_frame = False
-
-        #in_coord_file = open('traj_nvt.lammpstrj','r')
-        #in_coord_file = open('deleteme.lammpstrj','r')
-        in_coord_file = sys.stdin
-
-        while True:
-
-            line = in_coord_file.readline()
-            if line == '': # if EOF
-                if len(frame_coords) > 0:
-                    finished_reading_frame = True
-                read_last_frame = True
-
-            line = line.strip()
-            if (line.find('ITEM:') == 0):
-                section = line
-                if (section.find('ITEM: ATOMS ') == 0):
-                    dump_column_names = line[12:].split()
-                    i_atomid, i_atomtype, i_molid = \
-                      ColNames2AidAtypeMolid(dump_column_names)
-                    #ii_coords = ColNames2Coords(dump_column_names)
-
-                    x_already_unwrapped = False
-                    y_already_unwrapped = False
-                    z_already_unwrapped = False
-
-                    if 'x' in dump_column_names:
-                        i_x = dump_column_names.index('x')
-                    elif 'xu' in dump_column_names:
-                        i_xu = dump_column_names.index('xu')
-                        x_already_unwrapped = True
-                    elif 'xs' in dump_column_names:
-                        i_xs = dump_column_names.index('xs')
-                    elif 'xsu' in dump_column_names:
-                        i_xsu = dump_column_names.index('xsu')
-                        x_already_unwrapped = True
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n'+
-                                         '       (excerpt below)\n' + line)
-
-                    if 'y' in dump_column_names:
-                        i_y = dump_column_names.index('y')
-                    elif 'yu' in dump_column_names:
-                        i_yu = dump_column_names.index('yu')
-                        y_already_unwrapped = True
-                    elif 'ys' in dump_column_names:
-                        i_ys = dump_column_names.index('ys')
-                    elif 'ysu' in dump_column_names:
-                        i_ysu = dump_column_names.index('ysu')
-                        y_already_unwrapped = True
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n'+
-                                         '       (excerpt below)\n' + line)
-
-                    if 'z' in dump_column_names:
-                        i_z = dump_column_names.index('z')
-                    elif 'zu' in dump_column_names:
-                        i_zu = dump_column_names.index('zu')
-                        z_already_unwrapped = True
-                    elif 'zs' in dump_column_names:
-                        i_zs = dump_column_names.index('zs')
-                    elif 'zsu' in dump_column_names:
-                        i_zsu = dump_column_names.index('zsu')
-                        z_already_unwrapped = True
-                    else:
-                        raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n'+
-                                         '       (excerpt below)\n' + line)
-
-
-
-
-
-                    ii_vects  = ColNames2Vects(dump_column_names)
-                    if (len(ii_vects) != len(data_settings.ii_vects)):
-                        raise InputError('Error(dump2data): atom styles in data and dump files differ.\n'
-                                         '      Some needed columns from the atom_styles are missing in the dump file.')
-
-                    i_ix = i_iy = i_iz = -1
-                    if 'ix' in dump_column_names:
-                        i_ix = dump_column_names.index('ix')
-                    if 'iy' in dump_column_names:
-                        i_iy = dump_column_names.index('iy')
-                    if 'iz' in dump_column_names:
-                        i_iz = dump_column_names.index('iz')
-
-
-                    i_vx = i_vy = i_vz = -1
-                    if 'vx' in dump_column_names:
-                        i_vx = dump_column_names.index('vx')
-                    if 'vy' in dump_column_names:
-                        i_vy = dump_column_names.index('vy')
-                    if 'vz' in dump_column_names:
-                        i_vz = dump_column_names.index('vz')
-
-                elif (section.find('ITEM: BOX BOUNDS') == 0):
-                    avec=[1.0, 0.0, 0.0]
-                    bvec=[0.0, 1.0, 0.0]
-                    cvec=[0.0, 0.0, 1.0]
-
-                elif (section.find('ITEM: TIMESTEP') == 0):
-                    if len(frame_coords) > 0:
-                        finished_reading_frame = True
-
-            elif ((len(line) > 0) and (line[0] != '#')):
-                if (section.find('ITEM: TIMESTEP') == 0):
-                    finished_reading_frame = False
-                    frame_timestep_str  = line
-                    frame_coords = defaultdict(list)
-                    frame_coords_ixiyiz = defaultdict(list)
-                    frame_vects  = defaultdict(list)
-                    frame_velocities = defaultdict(list)
-                    frame_atomtypes = defaultdict(list)
-                    frame_molids = defaultdict(list)
-                    frame_xlo_str = frame_xhi_str = None
-                    frame_ylo_str = frame_yhi_str = None
-                    frame_zlo_str = frame_zhi_str = None
-                    frame_xy_str  = frame_xz_str  = frame_yz_str = None
-
-                elif (section == 'ITEM: NUMBER OF ATOMS'):
-                    frame_natoms = int(line)
-
-                elif (section.find('ITEM: BOX BOUNDS') == 0):
-                    is_triclinic = (section.find('xy xz yz') == 0)
-
-                    tokens = line.split()
-                    if not frame_xlo_str:
-                        assert(not frame_xhi_str)
-                        frame_xlo_str = tokens[0]
-                        frame_xhi_str = tokens[1]
-                        avec[0] = float(frame_xhi_str) - float(frame_xlo_str)
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_xy_str = tokens[2]
-                            bvec[0] = float(frame_xy_str)
-                            #See http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-                        #sys.stderr.write('avec='+str(avec)+'\n')
-
-                    elif not frame_ylo_str:
-                        assert(not frame_yhi_str)
-                        frame_ylo_str = tokens[0]
-                        frame_yhi_str = tokens[1]
-                        bvec[1] = float(frame_yhi_str) - float(frame_ylo_str)
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_xz_str = tokens[2]
-                            cvec[0] = float(frame_xz_str)
-                            #See http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-                        #sys.stderr.write('bvec='+str(bvec)+'\n')
-
-                    elif not frame_zlo_str:
-                        assert(not frame_zhi_str)
-                        frame_zlo_str = tokens[0]
-                        frame_zhi_str = tokens[1]
-                        cvec = [0.0, 0.0, float(frame_zhi_str) - float(frame_zlo_str)]
-                        if (is_triclinic and (len(tokens) > 2)):
-                            frame_yz_str = tokens[2]
-                            cvec[1] = float(frame_yz_str)
-                            #See http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-                        #sys.stderr.write('cvec='+str(cvec)+'\n')
-
-                elif (section.find('ITEM: ATOMS') == 0):
-                    tokens = line.split()
-                    atomid = tokens[i_atomid]
-                    atomtype = tokens[i_atomtype]
-                    frame_atomtypes[atomid] = atomtype
-                    if i_molid:
-                        molid = tokens[i_molid]
-                        frame_molids[atomid] = molid
-
-                    if ((i_x != -1) and (i_y != -1) and (i_z != -1)):
-                        x  = float(tokens[i_x]) #i_x determined above
-                        y  = float(tokens[i_y])
-                        z  = float(tokens[i_z])
-
-                    elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)):
-                        x  = float(tokens[i_xu]) #i_x determined above
-                        y  = float(tokens[i_yu])
-                        z  = float(tokens[i_zu])
-
-                    elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)):
-                        xs = float(tokens[i_xs]) #i_xs determined above
-                        ys = float(tokens[i_ys])
-                        zs = float(tokens[i_zs])
-
-                        x = float(xlo_str) + xs*avec[0] + ys*bvec[0] + zs*cvec[0]
-                        y = float(ylo_str) + xs*avec[1] + ys*bvec[1] + zs*cvec[1]
-                        z = float(zlo_str) + xs*avec[2] + ys*bvec[2] + zs*cvec[2]
-
-                    # avec, bvec, cvec described here:
-                    #http://lammps.sandia.gov/doc/Section-howto.html#howto_12
-
-                    elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)):
-                        xsu = float(tokens[i_xsu]) #i_xs determined above
-                        ysu = float(tokens[i_ysu])
-                        zsu = float(tokens[i_zsu])
-
-                        x = float(xlo_str) + xsu*avec[0] + ysu*bvec[0] + zsu*cvec[0]
-                        y = float(ylo_str) + xsu*avec[1] + ysu*bvec[1] + zsu*cvec[1]
-                        z = float(zlo_str) + xsu*avec[2] + ysu*bvec[2] + zsu*cvec[2]
-
-                    # Now deal with ix, iy, iz
-                    if (i_ix != -1) and (not x_already_unwrapped):
-                        ix = int(tokens[i_ix])
-                        if (misc_settings.center_frame or
-                            (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('atomid='+str(atomid)+', ix = '+str(ix)+', avec='+str(avec)+'\n')
-                            x += ix*avec[0]
-                            y += ix*avec[1]
-                            z += ix*avec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            frame_coords_ixiyiz[atomid][0] = str(ix)
-
-                    if (i_iy != -1) and (not y_already_unwrapped):
-                        iy = int(tokens[i_iy])
-                        if (misc_settings.center_frame or
-                            (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('atomid='+str(atomid)+', iy = '+str(iy)+', bvec='+str(bvec)+'\n')
-                            x += iy*bvec[0]
-                            y += iy*bvec[1]
-                            z += iy*bvec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            frame_coords_ixiyiz[atomid][1] = str(iy)
-
-                    if (i_iz != -1) and (not z_already_unwrapped):
-                        iz = int(tokens[i_iz])
-                        if (misc_settings.center_frame or
-                            (misc_settings.output_format != 'data')):
-                            #sys.stderr.write('atomid='+str(atomid)+', iz = '+str(iz)+', cvec='+str(cvec)+'\n')
-                            x += iz*cvec[0]
-                            y += iz*cvec[1]
-                            z += iz*cvec[2]
-                        else:
-                            if atomid not in frame_coords_ixiyiz:
-                                frame_coords_ixiyiz[atomid] = ["0", "0", "0"]
-                            frame_coords_ixiyiz[atomid][2] = str(iz)
-
-                    #frame_coords[atomid] = [str(x), str(y), str(z)]
-                    frame_coords[atomid] = [x, y, z]
-
-                    vx = 0.0
-                    vy = 0.0
-                    vz = 0.0
-                    if i_vx != -1:
-                        vx = float(tokens[i_vx])
-                    if i_vy != -1:
-                        vy = float(tokens[i_vy])
-                    if i_vz != -1:
-                        vz = float(tokens[i_vz])
-
-                    frame_velocities[atomid] = [vx, vy, vz]
-
-                    # Ugly detail:
-                    # There can be multiple "vects" associated with each atom
-                    # (for example, dipole moments, ellipsoid directions, etc..)
-
-                    if atomid not in frame_vects:
-                        frame_vects[atomid] = [None for I in range(0,len(ii_vects))]
-
-                    for I in range(0, len(ii_vects)):
-                        i_vx   = ii_vects[I][0]
-                        i_vy   = ii_vects[I][1]
-                        i_vz   = ii_vects[I][2]
-                        vx_str = tokens[i_vx]
-                        vy_str = tokens[i_vy]
-                        vz_str = tokens[i_vz]
-
-                        # Now the annoying part:
-                        # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)?
-                        # The columns could be listed in a different order
-                        # in the data file and in the dump file.
-                        # Figure out which vector it is in the data file (stored
-                        # in the integer "I_data") so that column names match.
-                        name_vx = dump_column_names[i_vx]
-                        name_vy = dump_column_names[i_vy]
-                        name_vz = dump_column_names[i_vz]
-                        i_vx_data = 0
-                        I_data = -1
-                        # This code is ugly and inneficient.
-                        # I never want to touch this code again. (Hope it works)
-                        while i_vx_data < len(data_settings.column_names):
-                            if name_vx == data_settings.column_names[i_vx_data]:
-                                I_data = 0
-                                while I_data < len(data_settings.ii_vects):
-                                    if ii_vects[I] == data_settings.ii_vects[I_data]:
-                                        break
-                                    I_data += 1
-
-                            if (0= 
-                #            float(misc_settings.timestep_str)):
-                #            num_frames_in = 1
-                #        if not misc_settings.multi:
-                #            read_last_frame = True
-                #    else:
-                #        num_frames_in = 1
-
-
-
-                # Should we write out the coordinates in this frame?
-                write_this_frame = False
-
-                if misc_settings.multi:
-
-                    write_this_frame = True
-                    if (misc_settings.tstart and
-                        (int(frame_timestep_str) < misc_settings.tstart)):
-                        write_this_frame = False
-                    if (misc_settings.tstop and
-                        (int(frame_timestep_str) > misc_settings.tstop)):
-                        write_this_frame = False
-                        read_last_frame = True
-
-                    if misc_settings.tstart:
-                        tstart = misc_settings.tstart
-                    else:
-                        tstart = 0
-
-                    if ((int(frame_timestep_str) - tstart)
-                        % 
-                        misc_settings.skip_interval) != 0:
-                        write_this_frame = False
-
-                else:
-                    if misc_settings.last_frame:
-                        if read_last_frame:
-                            write_this_frame = True
-                    else:
-                        assert(misc_settings.timestep_str)
-                        if (int(frame_timestep_str) >= 
-                            int(misc_settings.timestep_str)):
-                            write_this_frame = True
-                            read_last_frame  = True
-
-
-                if write_this_frame:
-
-                    num_frames_out += 1
-
-                    sys.stderr.write('  (writing frame '+str(num_frames_out)+
-                                     ' at timestep '+frame_timestep_str+')\n')
-
-
-                    # Print the frame
-                    # First check which format to output the data:
-                    if misc_settings.output_format == 'raw':
-                        # Print out the coordinates in simple 3-column text format
-                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
-                            if misc_settings.scale == None:
-                                sys.stdout.write(str(xyz[0])+' '+str(xyz[1])+' '+str(xyz[2])+'\n')
-                            else:
-                                # Only convert to float and back if misc_settings.scale != None
-                                sys.stdout.write(str(misc_settings.scale*float(xyz[0]))+' '+
-                                                 str(misc_settings.scale*float(xyz[1]))+' '+
-                                                 str(misc_settings.scale*float(xyz[2]))+'\n')
-                        sys.stdout.write('\n')
-
-                    elif misc_settings.output_format == 'xyz':
-                            # Print out the coordinates in simple 3-column text format
-                        sys.stdout.write(str(len(frame_coords))+'\n')
-                        descr_str = 'LAMMPS data from timestep '+frame_timestep_str
-                        sys.stdout.write(descr_str+'\n')
-                        for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)):
-                            if misc_settings.scale == None:
-                                sys.stdout.write(str(atomid)+' '+
-                                                 str(xyz[0])+' '+
-                                                 str(xyz[1])+' '+
-                                                 str(xyz[2])+'\n')
-                            else:
-                                # Only convert to float and back if misc_settings.scale != None
-                                sys.stdout.write(str(atomid)+' '+
-                                                 str(misc_settings.scale*float(xyz[0]))+' '+
-                                                 str(misc_settings.scale*float(xyz[1]))+' '+
-                                                 str(misc_settings.scale*float(xyz[2]))+'\n')
-
-                    else:
-                        # Parse the DATA file specified by the user
-                        # and replace appropriate lines or fields with
-                        # the corresponding text from the DUMP file.
-                        descr_str = 'LAMMPS data from timestep '+frame_timestep_str
-                        if misc_settings.multi and (misc_settings.output_format == 'data'):
-                            out_file_name = data_settings.file_name + '.'\
-                                + str(num_frames_out)
-                            sys.stderr.write('  (creating file \"'+out_file_name+'\")\n')
-                            out_file = open(out_file_name, 'w')
-                        else:
-                            out_file = sys.stdout
-
-                        WriteFrameToData(out_file,
-                                         descr_str,
-                                         misc_settings,
-                                         data_settings,
-                                         frame_natoms,
-                                         frame_coords,
-                                         frame_coords_ixiyiz,
-                                         frame_vects,
-                                         frame_velocities,
-                                         frame_atomtypes,
-                                         frame_molids,
-                                         frame_xlo_str, frame_xhi_str, 
-                                         frame_ylo_str, frame_yhi_str, 
-                                         frame_zlo_str, frame_zhi_str,
-                                         frame_xy_str, frame_xz_str, frame_yz_str)
-
-                        #if misc_settings.multi:
-                        #    out_file.close()
-
-
-                #if num_frames_in >= 0:
-                #    num_frames_in += 1
-
-
-                if read_last_frame:
-                    exit(0)
-
-
-        for warning_str in warning_strings:
-            sys.stderr.write(warning_str+'\n')
-
-
-
-    except (ValueError, InputError) as err:
-        sys.stderr.write('\n'+str(err)+'\n')
-        sys.exit(-1)
-
diff --git a/tools/moltemplate/src/extract_lammps_data.py b/tools/moltemplate/src/extract_lammps_data.py
deleted file mode 100644
index 4fe3ec743d..0000000000
--- a/tools/moltemplate/src/extract_lammps_data.py
+++ /dev/null
@@ -1,119 +0,0 @@
-#!/usr/bin/env python
-
-lammps_data_sections = set(['Atoms',
-                            'Masses',
-                            'Bonds',
-                            'Bond Coeffs',
-                            'Angles',
-                            'Angle Coeffs',
-                            'Dihedrals',
-                            'Dihedral Coeffs',
-                            'Impropers',
-                            'Improper Coeffs',
-                            'BondBond Coeffs',          # class2 angles
-                            'BondAngle Coeffs',         # class2 angles
-                            'MiddleBondTorsion Coeffs', # class2 dihedrals
-                            'EndBondTorsion Coeffs',    # class2 dihedrals
-                            'AngleTorsion Coeffs',      # class2 dihedrals
-                            'AngleAngleTorsion Coeffs', # class2 dihedrals
-                            'BondBond13 Coeffs',        # class2 dihedrals
-                            'AngleAngle Coeffs',        # class2 impropers
-                            'Angles By Type',   # new. not standard LAMMPS
-                            'Dihedrals By Type',# new. not standard LAMMPS
-                            'Angles By Type'])   # new. not standard LAMMPS
-
-
-def DeleteComments(string, 
-                   escape='\\', 
-                   comment_char='#'):
-    escaped_state = False
-    for i in range(0,len(string)):
-        if string[i] in escape:
-            if escaped_state:
-                escaped_state = False
-            else:
-                escaped_state = True
-        elif string[i] == comment_char:
-            if not escaped_state:
-                return string[0:i]
-    return string
-
-
-
-def ExtractDataSection(f,
-                       section_name, 
-                       comment_char = '#',
-                       include_section_name = False,
-                       return_line_nums = False):
-
-    inside_section = False
-    if section_name in ('header','Header'): #"Header" section includes beginning
-        inside_section = True
-
-    nonblank_encountered = False
-    nonheader_encountered = False
-
-    i = 0
-    for line_orig in f:
-        return_this_line = False
-        line = DeleteComments(line_orig).strip()
-        if line in lammps_data_sections:
-            nonheader_encountered = True
-        if section_name in ('header', 'Header'):
-            # The "header" section includes all lines at the beginning of the
-            # before any other section is encountered.
-            if nonheader_encountered:
-                return_this_line = False
-            else:
-                return_this_line = True
-        elif line == section_name:
-            inside_section = True
-            nonblank_encountered = False
-            if include_section_name:
-                return_this_line = True
-        # A block of blank lines (which dont immediately follow
-        # the section_name) signal the end of a section:
-        elif len(line) == 0:
-            if inside_section and include_section_name:
-                return_this_line = True
-            if nonblank_encountered:
-                inside_section = False
-        elif line[0] != comment_char:
-            if inside_section:
-                nonblank_encountered = True
-                return_this_line = True
-
-        if return_this_line:
-            if return_line_nums:
-                yield i
-            else:
-                yield line_orig
-            
-        i += 1
-
-
-
-if __name__ == "__main__":
-
-    import sys
-    lines = sys.stdin.readlines()
-    exclude_sections = False
-    if sys.argv[1] == '-n':
-        exclude_sections = True
-        del sys.argv[1]
-
-    if not exclude_sections:
-        for section_name in sys.argv[1:]:
-            for line in ExtractDataSection(lines, section_name):
-                sys.stdout.write(line)
-    else:
-        line_nums_exclude = set([])
-        for section_name in sys.argv[1:]:
-            for line_num in ExtractDataSection(lines, 
-                                               section_name, 
-                                               include_section_name=True,
-                                               return_line_nums=True):
-                line_nums_exclude.add(line_num)
-        for i in range(0, len(lines)):
-            if i not in line_nums_exclude:
-                sys.stdout.write(lines[i])
diff --git a/tools/moltemplate/src/ltemplify.py b/tools/moltemplate/src/ltemplify.py
deleted file mode 100644
index 3ce6cb8e76..0000000000
--- a/tools/moltemplate/src/ltemplify.py
+++ /dev/null
@@ -1,3361 +0,0 @@
-#!/usr/bin/env python
-# -*- coding: utf-8 -*-
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2012, Regents of the University of California
-# All rights reserved.
-
-"""
-ltemplify.py
-
-The "ltemplify.py" script can be used to convert existing LAMMPS
-input script and data files into a single .lt file 
-(which includes both topology and force-field information 
- for a single molecule in your system).
-
-Example:
-
-   ltemplify.py -name Mol file.in file.data > mol.lt
-
-This creates a template for a new type of molecule (named "Mol"),
-consisting of all the atoms in the lammps files you included,
-and saves this data in a single ttree file ("mol.lt").
-This file can be used with moltemplate (ttree) to
-define large systems containing this molecule.
-
-"""
-
-import sys
-from ttree_lex import *
-from lttree_styles import *
-
-
-
-def Intify(s):
-    if s.isdigit():
-        return int(s)
-    elif s[0:2] == 'id':
-        return int(s[2:])
-    elif s[0:4] == 'type':
-        return int(s[4:])
-    else:
-        return s
-
-
-def IsNumber(s):
-    try:
-        float(s)
-        return True
-    except ValueError, TypeError:
-        return False
-
-def StringToInterval(sel_str, slice_delim='*'):
-    # Split a string into 1-3 tokens using the slice_delim and convert to int.
-    # What a mess. I should rewrite this function
-
-    i_slice = sel_str.find(slice_delim)
-
-    if i_slice == -1:
-        a = sel_str
-        b = sel_str
-        c = ''
-    else:
-        a  = sel_str[:i_slice]
-        bc = sel_str[i_slice+len(slice_delim):]
-        b = ''
-        c = ''
-        i_slice = bc.find(slice_delim)
-        if i_slice == -1:
-            b = bc
-            c = ''
-        else:
-            b = bc[:i_slice]
-            c = bc[i_slice+len(slice_delim):]
-
-    if a == '':
-        a = None
-    elif a.isdigit():
-        a = int(a)
-    else:
-        raise InputError('Error: invalid selection string \"'+
-                         sel_str+'\"\n')
-
-    if b == '':
-        b = None
-    elif b.isdigit():
-        b = int(b)
-    else:
-        raise InputError('Error: invalid selection string \"'+
-                         sel_str+'\"\n')
-
-    if c == '':
-        c = None
-    elif c.isdigit():
-        c = int(c)
-    else:
-        raise InputError('Error: invalid selection string \"'+
-                         sel_str+'\"\n')
-
-    if c == None:
-        return (a,b)
-    else:
-        return (a,b,c)
-
-
-
-# Selections are simply lists of 2-tuples (pairs) 
-
-def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '):
-
-    """
-    This function converts a string such as "1*4 6 9*12 50*70*10" into 
-    a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)]
-    In general, the of intervals has the form:
-       [(a1,b1), (a2,b2), (a3,b3), ... ]
-    
-    An atom is considered to belong to this selection 
-    if it happens to lie within the closed interval [a,b] 
-    for any pair of a,b values in the list of intervals. 
-    If for a given pair a,b, either a or b is "None", then that a or b 
-    value is not used to disqualify membership in the interval. 
-    (Similar to -infinity or +infinity.  In other words if a is set to None, 
-     then to belong to the interval it is enough to be less than b.)
-
-    """
-    selection_list = []
-    #tokens = sel_str.split(or_delim) <-- Not what we want when len(or_delim)>1
-    tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False)
-    for token in tokens:
-        token = token.strip()
-        interval = StringToInterval(token, slice_delim)
-
-        if len(interval)==2:
-            # Normally, "interval" should be a tuple containing 2 entries
-            selection_list.append(interval)
-        else:
-            assert(len(interval)==3)
-            # Handle 1000:2000:10 notation
-            # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000)
-            a=interval[0]
-            b=interval[1]
-            incr=interval[2]
-            i=a
-            while i<=b:
-                selection_list.append((i,i))
-                i += incr
-
-    return selection_list
-
-
-def IntervalListToMinMax(interval_list):
-    min_a = None
-    max_b = None
-    for (a,b) in interval_list:
-        if ((not (type(a) is int)) or (not (type(b) is int))):
-            return None,None #only integer min/max makes sense. otherwise skip
-
-        if (min_a == None) or (a < min_a):
-            min_a = a
-        if (max_b == None) or (b > max_b):
-            max_b = b
-    return min_a, max_b
-
-
-def MergeIntervals(interval_list):
-    """
-    A crude simple function that merges consecutive intervals in the list
-    whenever they overlap.  (This function does not bother to compare 
-    non-consecutive entries in the interval_list.)
-
-    """
-    i = 1
-    while i < len(interval_list):
-        if ((interval_list[i-1][1] == None) or
-            (interval_list[i-1][1]+1 >= interval_list[i][0])):
-            interval_list[i-1] = (interval_list[i-1][0], interval_list[i][1])
-            del interval_list[i]
-        else:
-            i += 1
-
-
-def BelongsToSel(i, sel):
-    if (i == None) or (sel == None) or (len(sel) == 0):
-        # If the user has not specified a selection for this category,
-        # then by default all objects are accepted
-        return True
-
-    elif (type(i) is str):
-        if i.isdigit():
-            i = int(i)
-        else:
-            return True
-
-    belongs = False
-    for interval in sel:
-        assert(len(interval) == 2)
-        if interval[0]:
-            if i >= interval[0]:
-                if (interval[1] == None) or (i <= interval[1]):
-                    belongs = True
-                    break
-        elif interval[1]:
-            if i <= interval[1]:
-                belongs = True
-                break
-        else:
-            # In that case, the user entered something like "*"
-            # which covers all possible numbers
-            belongs = True
-            break
-
-    return belongs
-
-
-
-try:
-
-    g_program_name = __file__.split('/')[-1]  # = 'ltemplify.py'
-    g_version_str  = '0.51'
-    g_date_str     = '2015-10-27'
-    sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n')
-
-    non_empty_output = False
-    no_warnings = True
-    indent = 2
-    cindent = 0
-    atomid_selection = []
-    atomtype_selection = []
-    molid_selection = []
-    mol_name = ''
-
-    min_sel_atomid = None
-    min_sel_atomtype = None
-    min_sel_bondid = None
-    min_sel_bondtype = None
-    min_sel_angleid = None
-    min_sel_angletype = None
-    min_sel_dihedralid = None
-    min_sel_dihedraltype = None
-    min_sel_improperid = None
-    min_sel_impropertype = None
-
-    max_sel_atomid = None
-    max_sel_atomtype = None
-    max_sel_bondid = None
-    max_sel_bondtype = None
-    max_sel_angleid = None
-    max_sel_angletype = None
-    max_sel_dihedralid = None
-    max_sel_dihedraltype = None
-    max_sel_improperid = None
-    max_sel_impropertype = None
-
-    needed_atomids = set([])
-    needed_atomtypes = set([])
-    needed_molids = set([])
-    needed_bondids = set([])
-    needed_bondtypes = set([])
-    needed_angleids = set([])
-    needed_angletypes = set([])
-    needed_dihedralids = set([])
-    needed_dihedraltypes = set([])
-    needed_improperids = set([])
-    needed_impropertypes = set([])
-
-    min_needed_atomtype = None
-    max_needed_atomtype = None
-    min_needed_bondtype = None
-    max_needed_bondtype = None
-    min_needed_angletype = None
-    max_needed_angletype = None
-    min_needed_dihedraltype = None
-    max_needed_dihedraltype = None
-    min_needed_impropertype = None
-    max_needed_impropertype = None
-
-    min_needed_atomid = None
-    max_needed_atomid = None
-    min_needed_molid = None
-    max_needed_molid = None
-    min_needed_bondid = None
-    max_needed_bondid = None
-    min_needed_angleid = None
-    max_needed_angleid = None
-    min_needed_dihedralid = None
-    max_needed_dihedralid = None
-    min_needed_improperid = None
-    max_needed_improperid = None
-
-
-    # To process the selections, we need to know the atom style:
-    atom_style_undefined = True
-
-    i_atomid   = None
-    i_atomtype = None
-    i_molid    = None
-    i_x        = None
-    i_y        = None
-    i_z        = None
-
-    l_in_init     = []
-    l_in_settings = []
-    l_in_masses = []
-    l_in_pair_coeffs = []
-    l_in_bond_coeffs = []
-    l_in_angle_coeffs = []
-    l_in_dihedral_coeffs = []
-    l_in_improper_coeffs = []
-    l_in_group = []
-    l_in_fix_shake = []
-    l_in_fix_rigid = []
-    l_in_fix_poems = []
-    l_in_fix_qeq = []
-    l_in_fix_qmmm = []
-    l_data_masses = []
-    l_data_bond_coeffs = []
-    l_data_angle_coeffs = []
-    l_data_dihedral_coeffs = []
-    l_data_improper_coeffs = []
-    l_data_pair_coeffs = []
-    l_data_pairij_coeffs = []
-    l_data_atoms = []
-    l_data_velocities = []
-    l_data_bonds = []
-    l_data_angles = []
-    l_data_dihedrals = []
-    l_data_impropers = []
-
-    # class2 force fields
-    #l_in_bondbond_coeffs = []   <--not needed, included in l_in_angle_coeff
-    #l_in_bondangle_coeffs = []   <--not needed, included in l_in_angle_coeff
-    #l_in_middlebondtorsion_coeffs = [] not needed, included in l_in_dihedral_coeff
-    #l_in_endbondtorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff
-    #l_in_angletorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff
-    #l_in_angleangletorsion_coeffs = [] not needed, included in l_in_dihedral_coeff
-    #l_in_bondbond13_coeffs = []  <--not needed, included in l_in_dihedral_coeff
-    #l_in_angleangle_coeffs = []  <--not needed, included in l_in_improper_coeff
-    l_data_bondbond_coeffs = []
-    l_data_bondangle_coeffs = []
-    l_data_middlebondtorsion_coeffs = []
-    l_data_endbondtorsion_coeffs = []
-    l_data_angletorsion_coeffs = []
-    l_data_angleangletorsion_coeffs = []
-    l_data_bondbond13_coeffs = []
-    l_data_angleangle_coeffs = []
-
-    # non-point-like particles:
-    l_data_ellipsoids = []
-    l_data_lines = []
-    l_data_triangles = []
-
-    # automatic generation of bonded interactions by type:
-    l_data_angles_by_type = []
-    l_data_dihedrals_by_type = []
-    l_data_impropers_by_type = []
-
-    atoms_already_read = False
-    some_pair_coeffs_read = False
-    complained_atom_style_mismatch = False
-    infer_types_from_comments = False
-    remove_coeffs_from_data_file = True
-
-    argv = [arg for arg in sys.argv]
-
-    i = 1
-
-    while i < len(argv):
-
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-
-        if argv[i] == '-columns':
-            if i+1 >= len(argv):
-                raise InputError('Error: the \"'+argv[i]+'\" argument should be followed by a quoted\n'
-                                 '       string which contains a space-delimited list of the names of\n'
-                                 '       of columns in the \"Atoms\" section of the LAMMPS data file.\n'
-                                 '       If the list contains the symbols:\n'
-                                 '    \"atom-ID\" or \"atomid\", they are interpreted\n'
-                                 '       as unique atom ID numbers, and columns named\n'
-                                 '    \"atom-type\" or \"atomtype\" are interpreted\n'
-                                 '       as atom types.  Finally, columns named\n'
-                                 '    \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n'
-                                 '       are interpreted as unique molecule id numbers.\n'
-                                 'Example:\n'
-                                 '    '+argv[i]+' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n'
-                                 '       defines a custom atom_style containing the properties\n'
-                                 '            atom-ID atom-type q polarizability molecule-ID x y z\n'
-                                 '    Make sure you enclose the entire list in quotes.\n');
-            column_names = argv[i+1].strip('\"\'').strip().split()
-            del argv[i:i+2]
-
-        elif (argv[i] == '-ignore-comments'):
-            infer_types_from_comments = False
-            del argv[i:i+1]
-
-        elif (argv[i] == '-infer-comments'):
-            infer_types_from_comments = True
-            del argv[i:i+1]
-
-        elif ((argv[i] == '-name') or
-              (argv[i] == '-molname') or
-              (argv[i] == '-molecule-name') or
-              (argv[i] == '-molecule_name')):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a a molecule type name.\n')
-            cindent = 2
-            indent += cindent
-            mol_name = argv[i+1]
-            del argv[i:i+2]
-
-        elif ((argv[i].lower() == '-atomstyle') or 
-              (argv[i].lower() == '-atom_style') or 
-              (argv[i].lower() == '-atom-style')):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n'
-                                 '       (or single quoted string which includes a space-separated\n'
-                                 '       list of column names).\n')
-            atom_style_undefined = False
-            column_names = AtomStyle2ColNames(argv[i+1])
-            if (argv[i+1].strip().split()[0] in g_style_map):
-                l_in_init.append((' '*indent) + 'atom_style ' + argv[i+1] + '\n')
-            sys.stderr.write('\n    \"Atoms\" column format:\n')
-            sys.stderr.write('    '+(' '.join(column_names))+'\n')
-            i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-            # Which columns contain the coordinates?
-            ii_coords = ColNames2Coords(column_names)
-            assert(len(ii_coords) == 1)
-            i_x = ii_coords[0][0]
-            i_y = ii_coords[0][1]
-            i_z = ii_coords[0][2]
-
-            if i_molid:
-                sys.stderr.write('      (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
-            else:
-                sys.stderr.write('      (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n')
-            del argv[i:i+2]
-
-        elif ((argv[i].lower() == '-id') or 
-              #(argv[i].lower() == '-a') or 
-              #(argv[i].lower() == '-atoms') or 
-              (argv[i].lower() == '-atomid') or 
-              #(argv[i].lower() == '-atomids') or 
-              (argv[i].lower() == '-atom-id')
-              #(argv[i].lower() == '-atom-ids') or 
-              #(argv[i].lower() == '-$atom') or
-              #(argv[i].lower() == '-$atoms')
-              ):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers\n'
-                                 '       (or strings).  These identify the group of atoms you want to\n'
-                                 '       to include in the template you are creating.\n')
-            atomid_selection += LammpsSelectToIntervals(argv[i+1])
-            min_sel_atomid, max_sel_atomid = IntervalListToMinMax(atomid_selection)
-            del argv[i:i+2]
-        elif ((argv[i].lower() == '-datacoeffs') or 
-              (argv[i].lower() == '-datacoeff') or 
-              (argv[i].lower() == '-Coeff') or 
-              (argv[i].lower() == '-Coeffs')):
-            remove_coeffs_from_data_file = False
-            del argv[i:i+1]
-        elif ((argv[i].lower() == '-type') or 
-              #(argv[i].lower() == '-t') or 
-              (argv[i].lower() == '-atomtype') or 
-              (argv[i].lower() == '-atom-type')
-              #(argv[i].lower() == '-atomtypes') or 
-              #(argv[i].lower() == '-atom-types') or 
-              #(argv[i].lower() == '-@atom') or 
-              #(argv[i].lower() == '-@atoms') or 
-              #(argv[i].lower() == '-@atomtype') or
-              #(argv[i].lower() == '-@atomtypes')
-              ):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
-                                 '       (or strings).  These identify the group of atom types you want to\n'
-                                 '       to include in the template you are creating.\n')
-            atomtype_selection += LammpsSelectToIntervals(argv[i+1])
-            min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax(atomtype_selection)
-            del argv[i:i+2]
-        elif ((argv[i].lower() == '-mol') or 
-              #(argv[i].lower() == '-m') or 
-              (argv[i].lower() == '-molid') or 
-              #(argv[i].lower() == '-molids') or 
-              (argv[i].lower() == '-mol-id') or 
-              #(argv[i].lower() == '-mol-ids') or 
-              #(argv[i].lower() == '-molecule') or 
-              (argv[i].lower() == '-moleculeid') or 
-              (argv[i].lower() == '-molecule-id')
-              #(argv[i].lower() == '-molecules') or 
-              #(argv[i].lower() == '-molecule-ids') or 
-              #(argv[i].lower() == '-$mol') or
-              #(argv[i].lower() == '-$molecule')
-              ):
-            if i+1 >= len(argv):
-                sys.stderr.write('Error: '+argv[i]+' flag should be followed by a list of integers.\n'
-                                 '       (or strings).  These identify the group of molecules you want to\n'
-                                 '       include in the template you are creating.\n')
-            molid_selection += LammpsSelectToIntervals(argv[i+1])
-            del argv[i:i+2]
-        else:
-            i += 1
-
-    # We might need to parse the simulation boundary-box.
-    # If so, use these variables.  (None means uninitialized.)
-    boundary_xlo = None
-    boundary_xhi = None
-    boundary_ylo = None
-    boundary_yhi = None
-    boundary_zlo = None
-    boundary_zhi = None
-    boundary_xy  = None
-    boundary_yz  = None
-    boundary_xz  = None
-
-    # atom type names
-    atomtypes_name2int = {}
-    atomtypes_int2name = {}
-    #atomids_name2int = {}  not needed
-    atomids_int2name = {}
-    atomids_by_type = {}
-
-
-    if atom_style_undefined:
-        # The default atom_style is "full"
-        column_names = AtomStyle2ColNames('full')
-        i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-        # Which columns contain the coordinates?
-        ii_coords = ColNames2Coords(column_names)
-        assert(len(ii_coords) == 1)
-        i_x = ii_coords[0][0]
-        i_y = ii_coords[0][1]
-        i_z = ii_coords[0][2]
-
-    #---------------------------------------------------------
-    #-- The remaining arguments are files that the user wants
-    #-- us to read and convert.  It is typical to have 
-    #-- multiple input files, because LAMMPS users often
-    #-- store their force field parameters in either the LAMMPS
-    #-- data files and input script files, or both.
-    #-- We want to search all of the LAMMPS input files in
-    #-- order to make sure we extracted all the force field
-    #-- parameters (coeff commands).
-    #---------------------------------------------------------
-
-    for i_arg in range(1,len(argv)):
-        fname = argv[i_arg]
-        try:
-            lammps_file = open(fname, 'r')
-        except IOError: 
-            raise InputError('Error: unrecognized argument (\"'+fname+'\"),\n'
-                             '       OR unable to open file:\n'
-                             '\n'
-                             '       \"'+fname+'\"\n'
-                             '       for reading.\n'
-                             '\n'
-                             '       (If you were not trying to open a file with this name,\n'
-                             '        then there is a problem in your argument list.)\n')
-
-        sys.stderr.write('reading file \"'+fname+'\"\n')
-
-        atomid2type = {}
-        atomid2mol  = {}
-        data_file_header_names = set(['LAMMPS Description',
-                                      'Atoms', 'Masses', 'Velocities', 'Bonds',
-                                      'Angles', 'Dihedrals', 'Impropers',
-                                      'Pair Coeffs', 
-                                      'Bond Coeffs', 'Angle Coeffs', 
-                                      'Dihedral Coeffs', 'Improper Coeffs',
-                                      #class2 force fields:
-                                      'BondBond Coeffs', 'BondAngle Coeffs',
-                                      'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs',
-                                      'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs',
-                                      'BondBond13 Coeffs',
-                                      'AngleAngle Coeffs',
-                                      # non-point-like particles:
-                                      'Ellipsoids', 'Triangles', 'Lines',
-                                      #specifying bonded interactions by type:
-                                      'Angles By Type', 'Dihedrals By Type', 'Impropers By Type'
-                                      ])
-
-        lex=LineLex(lammps_file, fname)
-        lex.source_triggers = set(['include','import'])
-        # set up lex to accept most characters in file names:
-        lex.wordterminators = '(){}' + lex.whitespace
-        # set up lex to understand the "include" statement:
-        lex.source = 'include'
-        lex.escape = '\\'
-
-        while lex:
-            infile = lex.infile
-            lineno = lex.lineno
-            line = lex.ReadLine()
-            if (lex.infile != infile):
-                infile = lex.infile
-                lineno = lex.lineno
-
-            #sys.stderr.write('  processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n')
-
-            if line == '':
-                break
-
-            tokens = line.strip().split()
-            if (len(tokens) > 0):
-                if ((tokens[0] == 'atom_style') and
-                    atom_style_undefined):
-                    
-                    sys.stderr.write('  Atom Style found. Processing: \"'+line.strip()+'\"\n')
-                    if atoms_already_read:
-                        raise InputError('Error: The file containing the \"atom_style\" command must\n'
-                                         '       come before the data file in the argument list.\n'
-                                         '       (The templify program needs to know the atom style before reading\n'
-                                         '       the data file.  Either change the order of arguments so that the\n'
-                                         '       LAMMPS input script file is processed before the data file, or use\n'
-                                         '       the \"-atom_style\" command line argument to specify the atom_style.)\n')
-
-                    column_names = AtomStyle2ColNames(line.split()[1])
-                    i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names)
-                    # Which columns contain the coordinates?
-                    ii_coords = ColNames2Coords(column_names)
-                    assert(len(ii_coords) == 1)
-                    i_x = ii_coords[0][0]
-                    i_y = ii_coords[0][1]
-                    i_z = ii_coords[0][2]
-
-                    sys.stderr.write('\n    \"Atoms\" column format:\n')
-                    sys.stderr.write('    '+(' '.join(column_names))+'\n')
-                    if i_molid:
-                        sys.stderr.write('        (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n')
-                    else:
-                        sys.stderr.write('        (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n\n')
-                    l_in_init.append((' '*indent)+line.lstrip())
-
-                elif (tokens[0] in set(['units',
-                                        'angle_style',
-                                        'bond_style',
-                                        'dihedral_style',
-                                        'improper_style',
-                                        'min_style',
-                                        'pair_style',
-                                        'pair_modify',
-                                        'special_bonds',
-                                        'kspace_style',
-                                        'kspace_modify'])):
-                    l_in_init.append((' '*indent)+line.lstrip())
-
-                #if (line.strip() == 'LAMMPS Description'):
-                #    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                #    # skip over this section
-                #    while lex:
-                #        line = lex.ReadLine()
-                #        if line.strip() in data_file_header_names:
-                #            lex.push_raw_text(line) # <- Save line for later
-                #            break
-                  
-                elif (line.strip() == 'Atoms'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    atoms_already_read = True
-
-                    # Before attempting to read atomic coordinates, first find
-                    # the lattice vectors of the simulation's boundary box:
-                    #    Why do we care about the Simulation Boundary?
-                    # Some LAMMPS data files store atomic coordinates in a 
-                    # complex format with 6 numbers, 3 floats, and 3 integers.
-                    # The 3 floats are x,y,z coordinates. Any additional numbers
-                    # following these are integers which tell LAMMPS which cell
-                    # the particle belongs to, (in case it has wandered out of
-                    # the original periodic boundary box). In order to find
-                    # the true location of the particle, we need to offset that
-                    # particle's position with the unit-cell lattice vectors:
-                    # avec, bvec, cvec  (or multiples thereof)
-                    # avec, bvec, cvec are the axis of the parallelepiped which
-                    # define the simulation's boundary. They are described here:
-                    #http://lammps.sandia.gov/doc/Section_howto.html#howto-12
-                    if ((boundary_xlo==None) or (boundary_xhi==None) or
-                        (boundary_ylo==None) or (boundary_yhi==None) or
-                        (boundary_zlo==None) or (boundary_zhi==None)):
-
-                        raise InputError('Error: Either DATA file lacks a boundary-box header, or it is in the wrong\n'
-                                     '       place.  At the beginning of the file, you need to specify the box size:\n'
-                                     '       xlo xhi ylo yhi zlo zhi   (and xy xz yz if triclinic)\n'
-                                     '       These numbers should appear BEFORE the other sections in the data file\n'
-                                     '       (such as the \"Atoms\", \"Masses\", \"Bonds\", \"Pair Coeffs\" sections)\n'
-                                     '\n'
-                                     '       Use this format (example):\n'
-                                     '       -100.0 100.0 xhi xlo\n'
-                                     '        0.0  200.0  yhi ylo\n'
-                                     '       -25.0 50.0   zhi zlo\n'
-                                     '\n'
-                                     'For details, see http://lammps.sandia.gov/doc/read_data.html\n'
-                                     '\n'
-                                     '       (NOTE: If the atom coordinates are NOT followed by integers, then\n'
-                                     '       these numbers are all ignored, however you must still specify\n'
-                                     '       xlo, xhi, ylo, yhi, zlo, zhi.  You can set them all to 0.0.)\n')
-
-                    if not (boundary_xy and boundary_yz and boundary_xz):
-                        # Then use a simple rectangular boundary box:
-                        avec = (boundary_xhi-boundary_xlo, 0.0, 0.0)
-                        bvec = (0.0, boundary_yhi-boundary_ylo, 0.0)
-                        cvec = (0.0, 0.0, boundary_zhi-boundary_zlo)
-                    else:
-                        # Triclinic geometry in LAMMPS is explained here:
-                        # http://lammps.sandia.gov/doc/Section_howto.html#howto-12
-                        # http://lammps.sandia.gov/doc/read_data.html
-                        avec = (boundary_xhi-boundary_xlo, 0.0, 0.0)
-                        bvec = (boundary_xy, boundary_yhi-boundary_ylo, 0.0)
-                        cvec = (boundary_xz, boundary_yz, boundary_zhi-boundary_zlo)
-
-
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if ((len(tokens) <= i_atomid) or
-                                (len(tokens) <= i_atomtype) or
-                                ((i_molid != None) and
-                                 (len(tokens) <= i_molid))):
-                                raise InputError('Error: The number of columns in the \"Atoms\" section does\n'
-                                                 '       not match the atom_style (see column name list above).\n')
-                            elif ((len(tokens) != len(column_names)) and 
-                                  (len(tokens) != len(column_names)+3) and
-                                  (not complained_atom_style_mismatch)):
-                                complained_atom_style_mismatch = True
-                                sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n'
-                                                 '         not match the atom_style (see column name list above).\n')
-                                # this is not a very serious warning.
-                                #no_warnings = False <--no need. commenting out
-
-
-                            atomid   = Intify(tokens[i_atomid])
-                            atomtype = Intify(tokens[i_atomtype])
-
-                            molid = None
-                            if i_molid:
-                                molid = Intify(tokens[i_molid])
-
-                            atomid2type[atomid] = atomtype
-                            if i_molid:
-                                atomid2mol[atomid] = molid
-
-
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-
-                                tokens[i_atomid] = '$atom:id'+tokens[i_atomid]
-                                #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid]
-                                # fill atomtype_int2str[] with a default name (change later):
-                                #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype]
-                                atomtype_name = 'type'+tokens[i_atomtype]
-                                atomtypes_int2name[atomtype] = atomtype_name
-                                tokens[i_atomtype] = '@atom:'+atomtype_name
-
-                                # Interpreting unit-cell counters
-                                # If present, then unit-cell "flags" must be 
-                                # added to the x,y,z coordinates.
-                                #
-                                # For more details on unit-cell "flags", see:
-                                # http://lammps.sandia.gov/doc/read_data.html
-                                # "In the data file, atom lines (all lines or 
-                                #  none of them) can optionally list 3 trailing
-                                #  integer values (nx,ny,nz), which are used to
-                                #  initialize the atom’s image flags. 
-                                #  If nx,ny,nz values are not listed in the 
-                                #  data file, LAMMPS initializes them to 0. 
-                                #  Note that the image flags are immediately 
-                                #  updated if an atom’s coordinates need to 
-                                #  wrapped back into the simulation box."
-
-                                if (len(tokens) == len(column_names)+3):
-                                    nx = int(tokens[-3])
-                                    ny = int(tokens[-2])
-                                    nz = int(tokens[-1])
-                                    x = float(tokens[i_x]) + nx*avec[0]+ny*bvec[0]+nz*cvec[0]
-                                    y = float(tokens[i_y]) + nx*avec[1]+ny*bvec[1]+nz*cvec[1]
-                                    z = float(tokens[i_z]) + nx*avec[2]+ny*bvec[2]+nz*cvec[2]
-                                    tokens[i_x] = str(x)
-                                    tokens[i_y] = str(y)
-                                    tokens[i_z] = str(z)
-                                    # Now get rid of them:
-                                    del tokens[-3:]
-                                
-
-
-                                # I can't use atomids_int2name or atomtypes_int2name yet
-                                # because they probably have not been defined yet.
-                                # (Instead assign these names in a later pass.)
-
-                                if i_molid:
-                                    tokens[i_molid]    = '$mol:id'+tokens[i_molid]
-                                l_data_atoms.append((' '*indent)+(' '.join(tokens)+'\n'))
-                                needed_atomids.add(atomid)
-
-                                needed_atomtypes.add(atomtype)
-                                # Not all atom_styles have molids.
-                                # Check for this before adding.
-                                if molid != None:
-                                    needed_molids.add(molid)
-
-                    for atomtype in needed_atomtypes:
-                        assert(type(atomtype) is int)
-                        if ((min_needed_atomtype == None) or
-                            (min_needed_atomtype > atomtype)):
-                            min_needed_atomtype = atomtype
-                        if ((max_needed_atomtype == None) or
-                            (max_needed_atomtype < atomtype)):
-                            max_needed_atomtype = atomtype
-
-                    for atomid in needed_atomids:
-                        assert(type(atomid) is int)
-                        if ((min_needed_atomid == None) or
-                            (min_needed_atomid > atomid)):
-                            min_needed_atomid = atomid
-                        if ((max_needed_atomid == None) or
-                            (max_needed_atomid < atomid)):
-                            max_needed_atomid = atomid
-                    for molid in needed_molids:
-                        assert(type(molid) is int)
-                        if ((min_needed_molid == None) or
-                            (min_needed_molid > molid)):
-                            min_needed_molid = molid
-                        if ((max_needed_molid == None) or
-                            (max_needed_molid < molid)):
-                            max_needed_molid = molid
-
-                elif (line.strip() == 'Masses'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        # Read the next line of text but don't skip comments
-                        comment_char_backup = lex.commenters
-                        lex.commenters = ''
-                        line = lex.ReadLine()
-                        lex.commenters = comment_char_backup
-
-                        comment_text = ''
-                        ic = line.find('#')
-                        if ic != -1:
-                            line = line[:ic]
-                            comment_text = line[ic+1:].strip()
-                        line = line.rstrip()
-
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomtype = Intify(tokens[0])
-                            atomtype_name = str(atomtype)
-
-                            if comment_text != '':
-                                comment_tokens = comment_text.split()
-                                # Assume the first word after the # is the atom type name
-                                atomtype_name = comment_tokens[0]
-
-                            if BelongsToSel(atomtype, atomtype_selection):
-                                #tokens[0] = '@atom:type'+tokens[0]
-                                l_data_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
-                                # infer atom type names from comment strings?
-                                if infer_types_from_comments:
-                                    if atomtype_name in atomtypes_name2int:
-                                        raise InputError('Error: duplicate atom type names in mass section: \"'+atomtype_name+'\"\n'
-                                                         '       (By default '+g_program_name+' attempts to infer atom type names from\n'
-                                                         '       comments which appear in the \"Masses\" section of your data file.)\n'
-                                                         '       You can avoid this error by adding the \"-ignore-comments\" argument.\n')
-                                    atomtypes_name2int[atomtype_name] = atomtype
-                                    atomtypes_int2name[atomtype] = atomtype_name
-                                else:
-                                    atomtypes_int2name[atomtype] = 'type'+str(atomtype)
-
-
-                elif (line.strip() == 'Velocities'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                tokens[0] = '$atom:id'+tokens[0]
-                                #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                #NOTE:I can't use "atomids_int2name" yet because
-                                #     they probably have not been defined yet.
-                                # (Instead assign these names in a later pass.)
-                                l_data_velocities.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                # non-point-like-particles:
-                elif (line.strip() == 'Ellipsoids'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                tokens[0] = '$atom:id'+tokens[0]
-                                #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                #NOTE:I can't use "atomids_int2name" yet because
-                                #     they probably have not been defined yet.
-                                # (Instead assign these names in a later pass.)
-                                l_data_ellipsoids.append((' '*indent)+(' '.join(tokens)+'\n'))
-                elif (line.strip() == 'Lines'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                tokens[0] = '$atom:id'+tokens[0]
-                                #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                #NOTE:I can't use "atomids_int2name" yet because
-                                #     they probably have not been defined yet.
-                                # (Instead assign these names in a later pass.)
-                                l_data_lines.append((' '*indent)+(' '.join(tokens)+'\n'))
-                elif (line.strip() == 'Triangles'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            atomid  = Intify(tokens[0])
-                            atomtype = None
-                            if atomid in atomid2type:
-                                atomtype = atomid2type[atomid]
-                            moldid = None
-                            if atomid in atomid2mol:
-                                molid = atomid2mol[atomid]
-                            if (BelongsToSel(atomid, atomid_selection) and
-                                BelongsToSel(atomtype, atomtype_selection) and
-                                BelongsToSel(molid, molid_selection)):
-                                tokens[0] = '$atom:id'+tokens[0]
-                                #tokens[0] = '$atom:'+atomids_int2name[atomid]
-                                #NOTE:I can't use "atomids_int2name" yet because
-                                #     they probably have not been defined yet.
-                                # (Instead assign these names in a later pass.)
-                                l_data_triangles.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Bonds'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 4):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Bonds section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$bond:id'+tokens[0]
-                            #tokens[1] = '@bond:type'+tokens[1]
-                            atomids = [None, None]
-                            atomtypes = [None, None]
-                            molids = [None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,2):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_bonds.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS BONDS\n')
-                                sys.stderr.write('         (between atom ids: ')
-
-                                for n in range(0,2):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected are bonded\n'
-                                                 '         to other atoms you didn\'t select.\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-
-                elif (line.strip() == 'Angles'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line == '':
-                            break
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 5):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Angles section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$angle:id'+tokens[0]
-                            #tokens[1] = '@angle:type'+tokens[1]
-                            atomids = [None, None, None]
-                            atomtypes = [None, None, None]
-                            molids = [None, None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,3):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_angles.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS ANGLES\n')
-                                sys.stderr.write('         (between atom ids: ')
-                                for n in range(0,3):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected participate in 3-body \"Angle\"\n'
-                                                 '         interactions with other atoms you didn\'t select.\n'
-                                                 '         (They will be ignored.)\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-                elif (line.strip() == 'Dihedrals'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 6):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Dihedrals section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$dihedral:id'+tokens[0]
-                            #tokens[1] = '@dihedral:type'+tokens[1]
-                            atomids = [None, None, None, None]
-                            atomtypes = [None, None, None, None]
-                            molids = [None, None, None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,4):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_dihedrals.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS DIHEDRALS\n')
-                                sys.stderr.write('         (between atom ids: ')
-                                for n in range(0,4):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected participate in 4-body \"Dihedral\"\n'
-                                                 '         interactions with other atoms you didn\'t select.\n'
-                                                 '         (They will be ignored.)\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-                elif (line.strip() == 'Impropers'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 6):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Impropers section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            #tokens[0] = '$improper:id'+tokens[0]
-                            #tokens[1] = '@improper:type'+tokens[1]
-                            atomids = [None, None, None, None]
-                            atomtypes = [None, None, None, None]
-                            molids = [None, None, None, None]
-                            in_selections = True
-                            some_in_selection = False
-                            for n in range(0,4):
-                                atomids[n]  = Intify(tokens[2+n])
-                                if atomids[n] in atomid2type:
-                                    atomtypes[n] = atomid2type[atomids[n]]
-                                if atomids[n] in atomid2mol:
-                                    molids[n] = atomid2mol[atomids[n]]
-                                if (BelongsToSel(atomids[n], atomid_selection) and
-                                    BelongsToSel(atomtypes[n], atomtype_selection) and
-                                    BelongsToSel(molids[n], molid_selection)):
-                                    #tokens[2+n] = '$atom:id'+tokens[2+n]
-                                    #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]]
-                                    some_in_selection = True
-                                else:
-                                    in_selections = False
-                            if in_selections:
-                                l_data_impropers.append((' '*indent)+(' '.join(tokens)+'\n'))
-                            elif some_in_selection:
-                                sys.stderr.write('WARNING: SELECTION BREAKS IMPROPERS\n')
-                                sys.stderr.write('         (between atom ids: ')
-                                for n in range(0,4):
-                                    sys.stderr.write(str(atomids[n])+' ')
-                                sys.stderr.write(')\n'
-                                                 '         The atoms you selected participate in 4-body \"Improper\"\n'
-                                                 '         interactions with other atoms you didn\'t select.\n'
-                                                 '         (They will be ignored.)\n'
-                                                 '         Are you sure you selected the correct atoms?\n')
-                                no_warnings = False
-
-
-                elif (line.strip() == 'Bond Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@bond:type'+tokens[0]
-                            l_data_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Angle Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@angle:type'+tokens[0]
-                            l_data_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Dihedral Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Improper Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@improper:type'+tokens[0]
-                            l_data_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Pair Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    some_pair_coeffs_read = True
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 2):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Pair Coeffs section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            atomtype_i_str = tokens[0]
-                            if '*' in atomtype_i_str:
-                                raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '         As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n'
-                                                 '         character in the \"Pair Coeffs\" section.\n')
-                            else:
-                                i = int(atomtype_i_str)
-                                if ((not i) or 
-                                    BelongsToSel(i, atomtype_selection)):
-                                    i_str = '@atom:type'+str(i)
-                                    tokens[0] = i_str
-                                    l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'PairIJ Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    some_pair_coeffs_read = True
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            if (len(tokens) < 2):
-                                raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '       Nonsensical line in Pair Coeffs section:\n'
-                                                 '       \"'+line.strip()+'\"\n')
-                            atomtype_i_str = tokens[0]
-                            atomtype_j_str = tokens[1]
-                            if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)):
-                                raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n'
-                                                 '         As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n'
-                                                 '         character in the \"PairIJ Coeffs\" section.\n')
-                            else:
-                                i = int(atomtype_i_str)
-                                j = int(atomtype_j_str)
-                                if (((not i) or BelongsToSel(i, atomtype_selection)) and
-                                    ((not j) or BelongsToSel(j, atomtype_selection))):
-                                    i_str = '@atom:type'+str(i)
-                                    j_str = '@atom:type'+str(j)
-                                    tokens[0] = i_str
-                                    tokens[1] = j_str
-                                    l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'pair_coeff'):
-                    some_pair_coeffs_read = True
-                    if (len(tokens) < 3):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical pair_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    l_in_pair_coeffs.append(' '*indent+line.strip())
-
-                elif (tokens[0] == 'mass'):
-                    some_pair_coeffs_read = True
-                    if (len(tokens) < 3):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical \"mass\" command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    l_in_masses.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'bond_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical bond_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@bond:type'+tokens[1]
-                    l_in_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'angle_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical angle_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@angle:type'+tokens[1]
-                    l_in_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (tokens[0] == 'dihedral_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical dihedral_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@dihedral:type'+tokens[1]
-                    l_in_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-                elif (tokens[0] == 'improper_coeff'):
-                    if (len(tokens) < 2):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical improper_coeff command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    #tokens[1] = '@improper:type'+tokens[1]
-                    l_in_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-
-                # -- class2 force fields --
-                elif (line.strip() == 'BondBond Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@angle:type'+tokens[0]
-                            l_data_bondbond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'BondAngle Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@angle:type'+tokens[0]
-                            l_data_bondangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'MiddleBondTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_middlebondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'EndBondTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_endbondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'AngleTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_angletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'AngleAngleTorsion Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_angleangletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'BondBond13 Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_bondbond13_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'AngleAngle Coeffs'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            #tokens[0] = '@improper:type'+tokens[0]
-                            l_data_angleangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Angles By Type'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@angle:type'+tokens[0]
-                            l_data_angles_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Dihedrals By Type'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@dihedral:type'+tokens[0]
-                            l_data_dihedrals_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-                elif (line.strip() == 'Impropers By Type'):
-                    sys.stderr.write('  reading \"'+line.strip()+'\"\n')
-                    while lex:
-                        line = lex.ReadLine()
-                        if line.strip() in data_file_header_names:
-                            lex.push_raw_text(line) # <- Save line for later
-                            break
-                        tokens = line.strip().split()
-                        if len(tokens) > 0:
-                            tokens[0] = '@improper:type'+tokens[0]
-                            l_data_impropers_by_type.append((' '*indent)+(' '.join(tokens)+'\n'))
-
-
-                # Figure out the size of the simulation box boundary:
-                elif ((len(tokens)==4) and 
-                      (tokens[2] == 'xlo') and 
-                      (tokens[3] == 'xhi') and
-                      IsNumber(tokens[0]) and
-                      IsNumber(tokens[1])):
-                    boundary_xlo = float(tokens[0])
-                    boundary_xhi = float(tokens[1])
-
-                elif ((len(tokens)==4) and 
-                      (tokens[2] == 'ylo') and 
-                      (tokens[3] == 'yhi') and
-                      IsNumber(tokens[0]) and
-                      IsNumber(tokens[1])):
-                    boundary_ylo = float(tokens[0])
-                    boundary_yhi = float(tokens[1])
-
-                elif ((len(tokens)==4) and 
-                      (tokens[2] == 'zlo') and 
-                      (tokens[3] == 'zhi') and
-                      IsNumber(tokens[0]) and
-                      IsNumber(tokens[1])):
-                    boundary_zlo = float(tokens[0])
-                    boundary_zhi = float(tokens[1])
-
-                elif ((len(tokens)==6) and 
-                      (tokens[3] == 'xy') and
-                      (tokens[4] == 'xz') and
-                      (tokens[5] == 'yz') and
-                      IsNumber(tokens[0]) and
-                      IsNumber(tokens[1]) and
-                      IsNumber(tokens[2])):
-                    boundary_xy = float(tokens[0])
-                    boundary_xz = float(tokens[1])
-                    boundary_yz = float(tokens[2])
-
-                elif (tokens[0] == 'group'):
-                    if (len(tokens) < 3):
-                        raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                         '       Nonsensical group command:\n'
-                                         '       \"'+line.strip()+'\"\n')
-                    l_in_group.append((' '*indent)+(' '.join(tokens)+'\n'))
-                
-                elif ((tokens[0] == 'fix') and (len(tokens) >= 4)):
-                    if (tokens[3].find('rigid') == 0):
-                        if (len(tokens) < 6):
-                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
-                                             '       \"'+line.strip()+'\"\n')
-                        l_in_fix_rigid.append((' '*indent)+(' '.join(tokens)+'\n'))
-                    elif (tokens[3].find('shake') == 0):
-                        if (len(tokens) < 7):
-                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
-                                             '       \"'+line.strip()+'\"\n')
-                        l_in_fix_shake.append((' '*indent)+(' '.join(tokens)+'\n'))
-                    elif (tokens[3].find('poems') == 0):
-                        if (len(tokens) < 4):
-                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
-                                             '       \"'+line.strip()+'\"\n')
-                        l_in_fix_poems.append((' '*indent)+(' '.join(tokens)+'\n'))
-                    elif (tokens[3].find('qeq') == 0):
-                        if (len(tokens) < 8):
-                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
-                                             '       \"'+line.strip()+'\"\n')
-                        l_in_fix_qeq.append((' '*indent)+(' '.join(tokens)+'\n'))
-                    elif (tokens[3].find('qmmm') == 0):
-                        if (len(tokens) < 8):
-                            raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n'
-                                             '       Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n'
-                                             '       \"'+line.strip()+'\"\n')
-                        l_in_fix_qmmm.append((' '*indent)+(' '.join(tokens)+'\n'))
-                    elif (tokens[3].find('restrain') == 0):
-                        sys.stderr('WARNING: fix \"'+tokens[3]+'\" commands are NOT understood by '+g_program_name+'.\n'
-                                   '  If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n'
-                                   '  (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n'
-                                   '  Ignoring line \"'+line.strip()+'\"\n')
-
-                else:
-                    sys.stderr.write('  Ignoring line \"'+line.strip()+'\"\n')
-
-    sys.stderr.write('\n\n')
-
-    sys.stderr.write('  processing \"Atoms\" section (')
-
-    # post-processing:
-
-    if len(l_data_masses) == 0:
-        infer_types_from_comments = False
-
-    # Pass 1 through l_data_atoms:
-    # Now do a second-pass throught the "l_data_atoms" section, and 
-    # finish dealing with "infer_types_from_comments".
-    # During this pass, peplace the atomtype names and atomid names with 
-    # atom type names which were inferred from comments read earlier.
-
-    sys.stderr.write('pass1')
-    for i in range(0, len(l_data_atoms)):
-        tokens = l_data_atoms[i].split()
-        atomid = tokens[i_atomid]
-        if atomid.find('$atom:') == 0:
-            atomid = atomid[6:]
-            # convert to an integer
-            atomid = Intify(atomid)
-
-        if infer_types_from_comments:
-            atomtype = tokens[i_atomtype]
-            # remove the "@atom:" prefix (we will put it back later)
-            if atomtype.find('@atom:') == 0:
-                atomtype = atomtype[6:]
-            # convert to an integer
-            atomtype = Intify(atomtype)
-            atomtype_name = atomtypes_int2name[atomtype]
-            if atomtype in atomids_by_type:
-                l_atomids = atomids_by_type[atomtype]
-                prev_count = len(l_atomids)
-                # lookup the most recently added atom of this type:
-                #prev_atomid_name = l_atomids[-1]
-                #ic = prev_atomid_name.rfind('_')
-                #prev_count = int(prev_atomid_name[ic+1:])
-                atomid_name = atomtype_name+'_'+str(prev_count+1)
-                atomids_by_type[atomtype].append(atomid)
-            else:
-                atomids_by_type[atomtype] = [atomid]
-                atomid_name = atomtype_name+'_1'
-            atomids_int2name[atomid] = atomid_name
-            #atomids_name2str[atomid_name] = atomid
-        else:
-            atomids_int2name[atomid] = 'id'+str(atomid)
-
-    sys.stderr.write(', pass2')
-    # Pass 2: If any atom types only appear once, simplify their atomid names.
-    for i in range(0, len(l_data_atoms)):
-        tokens = l_data_atoms[i].split()
-
-        # remove the "@atom:" prefix (we will put it back later)
-        atomtype = tokens[i_atomtype]
-        if atomtype.find('@atom:') == 0:
-            atomtype = atomtype[6:]
-        atomtype = Intify(atomtype)
-        if infer_types_from_comments:
-            if len(atomids_by_type[atomtype]) == 1:
-                atomid = tokens[i_atomid]
-                if atomid.find('$atom:') == 0:
-                    atomid = atomid[6:]
-                atomid = Intify(atomid)
-                atomtype_name = atomtypes_int2name[atomtype]
-                atomids_int2name[atomid] = atomtype_name
-
-    sys.stderr.write(', pass3')
-    # Pass 3: substitute the atomid names and atom type names into l_data_atoms
-    for i in range(0, len(l_data_atoms)):
-        tokens = l_data_atoms[i].split()
-        atomid = tokens[i_atomid]
-        if atomid.find('$atom:') == 0:
-            atomid = atomid[6:]
-            # convert to an integer
-            atomid = Intify(atomid)
-        atomtype = tokens[i_atomtype]
-        if atomtype.find('@atom:') == 0:
-            atomtype = atomtype[6:]
-        atomtype = Intify(atomtype)
-        tokens = l_data_atoms[i].split()
-        tokens[i_atomid] = '$atom:'+atomids_int2name[atomid]
-        tokens[i_atomtype] = '@atom:'+atomtypes_int2name[atomtype]
-        l_data_atoms[i] = (' '*indent)+(' '.join(tokens)+'\n')
-    sys.stderr.write(')\n')
-
-
-    if len(l_data_atoms) == 0:
-        raise InputError('Error('+g_program_name+'): You have no atoms in you selection!\n'
-                         '\n'
-                         '       Either you have chosen a set of atoms, molecules, or atom types which\n'
-                         '       does not exist, or there is a problem with (the format of) your\n'
-                         '       arguments. Check the documentation and examples.\n')
-
-
-    # --- Now delete items that were not selected from the other lists ---
-
-    # --- MASSES ---
-
-    # delete masses for atom types we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_masses):
-        line = l_data_masses[i_line]
-        tokens = line.strip().split()
-        atomtype = Intify(tokens[0])
-        if ((not (atomtype in needed_atomtypes)) and
-            (not ((len(atomtype_selection) > 0) and
-                  BelongsToSel(atomtype, atomtype_selection)))):
-            del l_data_masses[i_line]
-        else:
-            atomtype_name = atomtypes_int2name[atomtype]
-            tokens[0] = '@atom:'+atomtype_name
-            l_data_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-
-
-    # --- PAIR COEFFS ---
-
-    # delete data_pair_coeffs for atom types we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_pair_coeffs):
-        line = l_data_pair_coeffs[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) > 0)
-        split_colon = tokens[0].split(':')
-        assert(len(split_colon) == 2)
-        atomtype = Intify(split_colon[1])
-        if ((not (atomtype in needed_atomtypes)) and
-            (not ((len(atomtype_selection) > 0) and
-                  BelongsToSel(atomtype, atomtype_selection)))):
-            del l_data_pair_coeffs[i_line]
-        else:
-            i_line += 1
-
-    # delete data_pairij_coeffs for atom types we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_pairij_coeffs):
-        line = l_data_pairij_coeffs[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) > 0)
-        split_colon_I = tokens[0].split(':')
-        assert(len(split_colon_I) == 2)
-        atomtype_I = Intify(split_colon_I[1])
-        split_colon_J = tokens[1].split(':')
-        assert(len(split_colon_J) == 2)
-        atomtype_J = Intify(split_colon_J[1])
-        if (((not (atomtype_I in needed_atomtypes)) and 
-             (not ((len(atomtype_selection) > 0) and
-                   BelongsToSel(atomtype_I, atomtype_selection))))
-            or
-            ((not (atomtype_J in needed_atomtypes)) and 
-             (not ((len(atomtype_selection) > 0) and
-                   BelongsToSel(atomtype_J, atomtype_selection))))):
-            del l_data_pairij_coeffs[i_line]
-        else:
-            i_line += 1
-
-    # delete in_pair_coeffs for atom we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_in_pair_coeffs):
-        line = l_in_pair_coeffs[i_line]
-        tokens = line.strip().split()
-        atomtype_i_str = tokens[1]
-        atomtype_j_str = tokens[2]
-        #if (('*' in atomtype_i_str) or
-        #    ('*' in atomtype_j_str)):
-        #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
-        #                     '         pair_coeff command contains a \"*\" character.\n'
-        #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
-        #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
-        #                     '         nor to accidentally change the order of atom types in one of these\n'
-        #                     '         pair_coeff commands.  For example, commands like\n'
-        #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
-        #                     '         can be generated by moltemplate.sh, however\n'
-        #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
-        #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
-        #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
-        #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
-        #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
-
-        if ('*' in atomtype_i_str):
-            atomtype_i_tokens = atomtype_i_str.split('*')
-
-            if atomtype_i_tokens[0] == '':
-                if (min_sel_atomtype and 
-                    (min_sel_atomtype < min_needed_atomtype)):
-                    i_a = min_sel_atomtype
-                else:
-                    i_a = min_needed_atomtype
-            else:
-                i_a = Intify(atomtype_i_tokens[0])
-
-            if atomtype_i_tokens[1] == '':
-                if (max_sel_atomtype and 
-                    (max_sel_atomtype > max_needed_atomtype)):
-                    i_b = max_sel_atomtype
-                else:
-                    i_b = max_needed_atomtype
-            else:
-                i_b = Intify(atomtype_i_tokens[1])
-
-        else:
-            i_a = i_b = Intify(atomtype_i_str)
-
-        i_a_final = None
-        i_b_final = None
-        for i in range(i_a, i_b+1):
-            if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
-                i_a_final = i
-                break
-        for i in reversed(range(i_a, i_b+1)):
-            if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
-                i_b_final = i
-                break
-
-        #if i_a_final and i_b_final:
-        #    if i_a_final == i_b_final:
-        #        i_str = '@atom:type'+str(i_a_final)
-        #        tokens[1] = i_str
-        #    else:
-        #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
-
-
-
-        if ('*' in atomtype_j_str):
-            atomtype_j_tokens = atomtype_j_str.split('*')
-
-            if atomtype_j_tokens[0] == '':
-                if (min_sel_atomtype and 
-                    (min_sel_atomtype < min_needed_atomtype)):
-                    j_a = min_sel_atomtype
-                else:
-                    j_a = min_needed_atomtype
-            else:
-                j_a = Intify(atomtype_j_tokens[0])
-
-            if atomtype_j_tokens[1] == '':
-                if (max_sel_atomtype and 
-                    (max_sel_atomtype > max_needed_atomtype)):
-                    j_b = max_sel_atomtype
-                else:
-                    j_b = max_needed_atomtype
-            else:
-                j_b = Intify(atomtype_j_tokens[1])
-
-        else:
-            j_a = j_b = Intify(atomtype_j_str)
-
-        j_a_final = None
-        j_b_final = None
-        for j in range(j_a, j_b+1):
-            if ((j in needed_atomtypes) or (min_sel_atomtype <= j)):
-                j_a_final = j
-                break
-        for j in reversed(range(j_a, j_b+1)):
-            if ((j in needed_atomtypes) or (max_sel_atomtype >= j)):
-                j_b_final = j
-                break
-
-        #if j_a_final and j_b_final:
-        #    if j_a_final == j_b_final:
-        #        j_str = '@atom:type'+str(j_a_final)
-        #        tokens[1] = j_str
-        #    else:
-        #        j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}'
-
-
-
-        if not (i_a_final and i_b_final and j_a_final and j_b_final):
-            del l_in_pair_coeffs[i_line]
-        elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)):
-            del l_in_pair_coeffs[i_line]
-            for i in range(i_a_final, i_b_final+1):
-                for j in range(j_a_final, j_b_final+1):
-                    if j >= i:
-                        #tokens[1] = '@atom:type'+str(i)
-                        #tokens[2] = '@atom:type'+str(j)
-                        tokens[1] = '@atom:'+atomtypes_int2name[i]
-                        tokens[2] = '@atom:'+atomtypes_int2name[j]
-                        l_in_pair_coeffs.insert(i_line, 
-                                                (' '*indent)+(' '.join(tokens)+'\n'))
-                        i_line += 1
-        else:
-            #tokens[1] = '@atom:type'+tokens[1]
-            #tokens[2] = '@atom:type'+tokens[2]
-            tokens[1] = '@atom:'+atomtypes_int2name[int(tokens[1])]
-            tokens[2] = '@atom:'+atomtypes_int2name[int(tokens[2])]
-            l_in_pair_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-
-
-
-    # delete mass commands for atom types we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_in_masses):
-        line = l_in_masses[i_line]
-        tokens = line.strip().split()
-        atomtype_i_str = tokens[1]
-        #if (('*' in atomtype_i_str) or
-        #    ('*' in atomtype_j_str)):
-        #    sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n'
-        #                     '         pair_coeff command contains a \"*\" character.\n'
-        #                     '         Keep in mind that using moltemplate.sh you can manually change the\n'
-        #                     '         numbers assigned to each atom type (when using -a or -b).  Make sure\n'
-        #                     '         nor to accidentally change the order of atom types in one of these\n'
-        #                     '         pair_coeff commands.  For example, commands like\n'
-        #                     '            pair_coeff 10*4 20*10 0.15 3.6\n'
-        #                     '         can be generated by moltemplate.sh, however\n'
-        #                     '         they may be rejected by LAMMPS (because LAMMPS prefers this\n'
-        #                     '            pair_coeff 4*10 10*20 0.15 3.6)\n'
-        #                     '         Later on, you may want to check to make sure moltemplate.sh\n'
-        #                     '         is not doing this.  (Fortunately you never have to worry unless\n'
-        #                     '         you are using the -a or -b arguments with moltemplate.sh)\n')
-
-        if ('*' in atomtype_i_str):
-            atomtype_i_tokens = atomtype_i_str.split('*')
-
-            if atomtype_i_tokens[0] == '':
-                if (min_sel_atomtype and 
-                    (min_sel_atomtype < min_needed_atomtype)):
-                    i_a = min_sel_atomtype
-                else:
-                    i_a = min_needed_atomtype
-            else:
-                i_a = Intify(atomtype_i_tokens[0])
-
-            if atomtype_i_tokens[1] == '':
-                if (max_sel_atomtype and 
-                    (max_sel_atomtype > max_needed_atomtype)):
-                    i_b = max_sel_atomtype
-                else:
-                    i_b = max_needed_atomtype
-            else:
-                i_b = Intify(atomtype_i_tokens[1])
-
-        else:
-            i_a = i_b = Intify(atomtype_i_str)
-
-        i_a_final = None
-        i_b_final = None
-        for i in range(i_a, i_b+1):
-            if ((i in needed_atomtypes) or (min_sel_atomtype <= i)):
-                i_a_final = i
-                break
-        for i in reversed(range(i_a, i_b+1)):
-            if ((i in needed_atomtypes) or (max_sel_atomtype >= i)):
-                i_b_final = i
-                break
-        #if i_a_final and i_b_final:
-        #    if i_a_final == i_b_final:
-        #        i_str = '@atom:type'+str(i_a_final)
-        #        tokens[1] = i_str
-        #    else:
-        #        i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}'
-
-        if not (i_a_final and i_b_final and j_a_final and j_b_final):
-            del l_in_masses[i_line]
-        elif ('*' in atomtype_i_str):
-            del l_in_masses[i_line]
-            for i in range(i_a_final, i_b_final+1):
-                #tokens[1] = '@atom:type'+str(i)
-                tokens[1] = '@atom:'+atomtypes_int2name[i]
-                # CONTINUEHERE: CHECK THAT THIS IS WORKING
-                l_in_masses.insert(i_line, (' '*indent)+(' '.join(tokens)+'\n'))
-                i_line += 1
-        else:
-            assert(i_a == i_b)
-            #tokens[1] = '@atom:type'+str(i_a)
-            tokens[1] = '@atom:'+atomtypes_int2name[i_a]
-            # CONTINUEHERE: CHECK THAT THIS IS WORKING
-            l_in_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-
-
-
-    # --- BONDS AND BOND COEFFS ---
-
-    # delete lines from data_bonds if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_bonds):
-        line = l_data_bonds[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 4)
-
-        bondid   = Intify(tokens[0])
-        bondtype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$bond:id'+str(bondid)
-        tokens[1] = '@bond:type'+str(bondtype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        needed_bondids.add(bondid)
-        needed_bondtypes.add(bondtype)
-        l_data_bonds[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del l_data_bonds[i_line]
-
-    # delete data_bond_coeffs for bondtypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_bond_coeffs):
-        line = l_data_bond_coeffs[i_line]
-        tokens = line.strip().split()
-        bondtype = Intify(tokens[0])
-        if (not (bondtype in needed_bondtypes)):
-            del l_data_bond_coeffs[i_line]
-        else:
-            tokens[0] = '@bond:type'+str(bondtype)
-            l_data_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # delete in_bond_coeffs for bondtypes we don't care about anymore:
-    for bondtype in needed_bondtypes:
-        assert(type(bondtype) is int)
-        if ((min_needed_bondtype == None) or
-            (min_needed_bondtype > bondtype)):
-            min_needed_bondtype = bondtype
-        if ((max_needed_bondtype == None) or
-            (max_needed_bondtype < bondtype)):
-            max_needed_bondtype = bondtype
-    for bondid in needed_bondids:
-        assert(type(bondid) is int)
-        if ((min_needed_bondid == None) or
-            (min_needed_bondid > bondid)):
-            min_needed_bondid = bondid
-        if ((max_needed_bondid == None) or
-            (max_needed_bondid < bondid)):
-            max_needed_bondid = bondid
-
-
-    i_line = 0
-    while i_line < len(l_in_bond_coeffs):
-        line = l_in_bond_coeffs[i_line]
-        tokens = line.strip().split()
-        bondtype_str = tokens[1]
-
-        if ('*' in bondtype_str):
-            bondtype_tokens = bondtype_str.split('*')
-
-            if bondtype_tokens[0] == '':
-                i_a = min_needed_bondtype
-            else:
-                i_a = Intify(bondtype_tokens[0])
-
-            if bondtype_tokens[1] == '':
-                i_b = max_needed_bondtype
-            else:
-                i_b = Intify(bondtype_tokens[1])
-
-        else:
-            i_a = Intify(bondtype_str)
-            i_b = i_a
-
-        if i_a < min_needed_bondtype:
-            i_a = min_needed_bondtype
-        if i_b > max_needed_bondtype:
-            i_b = max_needed_bondtype
-
-        #if i_a == i_b:
-        #    i_str = '@bond:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}'
-
-        if ('*' in bondtype_str):
-            del l_in_bond_coeffs[i_line]
-            for i in range(i_a, i_b+1):
-                if (i in needed_bondtypes):
-                    tokens[1] = '@bond:type'+str(i)
-                    l_in_bond_coeffs.insert(i_line, 
-                                            (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of bond types in data file is not consistent with the\n'
-                                 '       number of bond types you have define bond_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_bondtypes):
-                tokens[1] = '@bond:type'+str(i_a)
-                l_in_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del l_in_bond_coeffs[i_line]
-
-
-
-
-
-    # --- ANGLES AND ANGLE COEFFS ---
-
-    # delete lines from data_angles if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_angles):
-        line = l_data_angles[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 5)
-        
-        angleid   = Intify(tokens[0])
-        angletype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        atomid3  = Intify(tokens[4])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$angle:id'+str(angleid)
-        tokens[1] = '@angle:type'+str(angletype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        #tokens[4] = '$atom:id'+str(atomid3)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        tokens[4] = '$atom:'+atomids_int2name[atomid3]
-        needed_angleids.add(angleid)
-        needed_angletypes.add(angletype)
-        l_data_angles[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del l_data_angles[i_line]
-
-    # delete data_angle_coeffs for angletypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_angle_coeffs):
-        line = l_data_angle_coeffs[i_line]
-        tokens = line.strip().split()
-        angletype = Intify(tokens[0])
-        if (not (angletype in needed_angletypes)):
-            del l_data_angle_coeffs[i_line]
-        else:
-            tokens[0] = '@angle:type'+str(angletype)
-            l_data_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # --- class2specific ----
-    # Do the same for BondBond and BondAngle Coeffs:
-    # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by:
-    #       angle_coeff, dihedral_coeff, and improper_coeff commands.
-    #       THERE ARE NO bondbond_coeff commands, or bondangle_coeff commands,
-    #       etc..., so we dont have to worry about l_in_bondbond_coeffs,...
-    # delete data_bondbond_coeffs for angletypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_bondbond_coeffs):
-        line = l_data_bondbond_coeffs[i_line]
-        tokens = line.strip().split()
-        angletype = Intify(tokens[0])
-        if (not (angletype in needed_angletypes)):
-            del l_data_bondbond_coeffs[i_line]
-        else:
-            tokens[0] = '@angle:type'+str(angletype)
-            l_data_bondbond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # delete data_bondangle_coeffs for angletypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_bondangle_coeffs):
-        line = l_data_bondangle_coeffs[i_line]
-        tokens = line.strip().split()
-        angletype = Intify(tokens[0])
-        if (not (angletype in needed_angletypes)):
-            del l_data_bondangle_coeffs[i_line]
-        else:
-            tokens[0] = '@angle:type'+str(angletype)
-            l_data_bondangle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # --- end of class2specific ----
-
-
-    # delete in_angle_coeffs for angletypes we don't care about anymore:
-    for angletype in needed_angletypes:
-        assert(type(angletype) is int)
-        if ((min_needed_angletype == None) or
-            (min_needed_angletype > angletype)):
-            min_needed_angletype = angletype
-        if ((max_needed_angletype == None) or
-            (max_needed_angletype < angletype)):
-            max_needed_angletype = angletype
-    for angleid in needed_angleids:
-        assert(type(angleid) is int)
-        if ((min_needed_angleid == None) or
-            (min_needed_angleid > angleid)):
-            min_needed_angleid = angleid
-        if ((max_needed_angleid == None) or
-            (max_needed_angleid < angleid)):
-            max_needed_angleid = angleid
-
-    i_line = 0
-    while i_line < len(l_in_angle_coeffs):
-        line = l_in_angle_coeffs[i_line]
-        tokens = line.strip().split()
-        angletype_str = tokens[1]
-
-        if ('*' in angletype_str):
-            angletype_tokens = angletype_str.split('*')
-
-            if angletype_tokens[0] == '':
-                i_a = min_needed_angletype
-            else:
-                i_a = Intify(angletype_tokens[0])
-
-            if angletype_tokens[1] == '':
-                i_b = max_needed_angletype
-            else:
-                i_b = Intify(angletype_tokens[1])
-
-        else:
-            i_a = i_b = Intify(angletype_str)
-
-        if i_a < min_needed_angletype:
-            i_a = min_needed_angletype
-        if i_b > max_needed_angletype:
-            i_b = max_needed_angletype
-
-        #if i_a == i_b:
-        #    i_str = '@angle:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}'
-
-        if ('*' in angletype_str):
-            del l_in_angle_coeffs[i_line]
-            for i in range(i_a, i_b+1):
-                if (i in needed_angletypes):
-                    tokens[1] = '@angle:type'+str(i)
-                    l_in_angle_coeffs.insert(i_line, 
-                                             (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of angle types in data file is not consistent with the\n'
-                                 '       number of angle types you have define angle_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_angletypes):
-                tokens[1] = '@angle:type'+str(i_a)
-                l_in_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del l_in_angle_coeffs[i_line]
-
-
-
-
-    # --- DIHEDRALS AND DIHEDRAL COEFFS ---
-
-    # delete lines from data_dihedrals if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_dihedrals):
-        line = l_data_dihedrals[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 6)
-        
-        dihedralid   = Intify(tokens[0])
-        dihedraltype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        atomid3  = Intify(tokens[4])
-        atomid4  = Intify(tokens[5])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$dihedral:id'+str(dihedralid)
-        tokens[1] = '@dihedral:type'+str(dihedraltype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        #tokens[4] = '$atom:id'+str(atomid3)
-        #tokens[5] = '$atom:id'+str(atomid4)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        tokens[4] = '$atom:'+atomids_int2name[atomid3]
-        tokens[5] = '$atom:'+atomids_int2name[atomid4]
-
-        needed_dihedralids.add(dihedralid)
-        needed_dihedraltypes.add(dihedraltype)
-        l_data_dihedrals[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del l_data_dihedrals[i_line]
-
-    # delete data_dihedral_coeffs for dihedraltypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_dihedral_coeffs):
-        line = l_data_dihedral_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype = Intify(tokens[0])
-        if (not (dihedraltype in needed_dihedraltypes)):
-            del l_data_dihedral_coeffs[i_line]
-        else:
-            tokens[0] = '@dihedral:type'+str(dihedraltype)
-            l_data_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # --- class2specific ----
-    # Do the same for MiddleBondTorsion, EndBondTorsion, AngleTorsion, 
-    #                 AngleAngleTorsion, and BondBond13 Coeffs
-    # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by:
-    #       angle_coeff, dihedral_coeff, and improper_coeff commands.
-    #       THERE ARE NO "middlebondtorsion_coeff" commands, etc...so we don't
-    #       have to worry about dealing with "l_in_middlebondtorsion_coeffs",...
-    # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_middlebondtorsion_coeffs):
-        line = l_data_middlebondtorsion_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype = Intify(tokens[0])
-        if (not (dihedraltype in needed_dihedraltypes)):
-            del l_data_middlebondtorsion_coeffs[i_line]
-        else:
-            tokens[0] = '@dihedral:type'+str(dihedraltype)
-            l_data_middlebondtorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # delete data_endbondtorsion_coeffs for dihedraltypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_endbondtorsion_coeffs):
-        line = l_data_endbondtorsion_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype = Intify(tokens[0])
-        if (not (dihedraltype in needed_dihedraltypes)):
-            del l_data_endbondtorsion_coeffs[i_line]
-        else:
-            tokens[0] = '@dihedral:type'+str(dihedraltype)
-            l_data_endbondtorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # delete data_angletorsion_coeffs for dihedraltypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_angletorsion_coeffs):
-        line = l_data_angletorsion_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype = Intify(tokens[0])
-        if (not (dihedraltype in needed_dihedraltypes)):
-            del l_data_angletorsion_coeffs[i_line]
-        else:
-            tokens[0] = '@dihedral:type'+str(dihedraltype)
-            l_data_angletorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # delete data_angleangletorsion_coeffs for dihedraltypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_angleangletorsion_coeffs):
-        line = l_data_angleangletorsion_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype = Intify(tokens[0])
-        if (not (dihedraltype in needed_dihedraltypes)):
-            del l_data_angleangletorsion_coeffs[i_line]
-        else:
-            tokens[0] = '@dihedral:type'+str(dihedraltype)
-            l_data_angleangletorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # delete data_bondbond13_coeffs for dihedraltypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_bondbond13_coeffs):
-        line = l_data_bondbond13_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype = Intify(tokens[0])
-        if (not (dihedraltype in needed_dihedraltypes)):
-            del l_data_bondbond13_coeffs[i_line]
-        else:
-            tokens[0] = '@dihedral:type'+str(dihedraltype)
-            l_data_bondbond13_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # --- end of class2specific ----
-
-
-    # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore:
-    for dihedraltype in needed_dihedraltypes:
-        assert(type(dihedraltype) is int)
-        if ((min_needed_dihedraltype == None) or
-            (min_needed_dihedraltype > dihedraltype)):
-            min_needed_dihedraltype = dihedraltype
-        if ((max_needed_dihedraltype == None) or
-            (max_needed_dihedraltype < dihedraltype)):
-            max_needed_dihedraltype = dihedraltype
-    for dihedralid in needed_dihedralids:
-        assert(type(dihedralid) is int)
-        if ((min_needed_dihedralid == None) or
-            (min_needed_dihedralid > dihedralid)):
-            min_needed_dihedralid = dihedralid
-        if ((max_needed_dihedralid == None) or
-            (max_needed_dihedralid < dihedralid)):
-            max_needed_dihedralid = dihedralid
-
-    i_line = 0
-    while i_line < len(l_in_dihedral_coeffs):
-        line = l_in_dihedral_coeffs[i_line]
-        tokens = line.strip().split()
-        dihedraltype_str = tokens[1]
-
-        if ('*' in dihedraltype_str):
-            dihedraltype_tokens = dihedraltype_str.split('*')
-
-            if dihedraltype_tokens[0] == '':
-                i_a = min_needed_dihedraltype
-            else:
-                i_a = Intify(dihedraltype_tokens[0])
-
-            if dihedraltype_tokens[1] == '':
-                i_b = max_needed_dihedraltype
-            else:
-                i_b = Intify(dihedraltype_tokens[1])
-
-        else:
-            i_a = i_b = Intify(dihedraltype_str)
-
-        if i_a < min_needed_dihedraltype:
-            i_a = min_needed_dihedraltype
-        if i_b > max_needed_dihedraltype:
-            i_b = max_needed_dihedraltype
-
-        #if i_a == i_b:
-        #    i_str = '@dihedral:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}'
-
-        if ('*' in dihedraltype_str):
-            del l_in_dihedral_coeffs[i_line]
-            for i in range(i_a, i_b+1):
-                if (i in needed_dihedraltypes):
-                    tokens[1] = '@dihedral:type'+str(i)
-                    l_in_dihedral_coeffs.insert(i_line, 
-                                                (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of dihedral types in data file is not consistent with the\n'
-                                 '       number of dihedral types you have define dihedral_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_dihedraltypes):
-                tokens[1] = '@dihedral:type'+str(i_a)
-                l_in_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del l_in_dihedral_coeffs[i_line]
-
-
-
-    # --- IMPROPERS AND IMPROPER COEFFS ---
-
-    # delete lines from data_impropers if they involve atoms we don't care about
-    i_line = 0
-    while i_line < len(l_data_impropers):
-        line = l_data_impropers[i_line]
-        tokens = line.strip().split()
-        assert(len(tokens) == 6)
-        
-        improperid   = Intify(tokens[0])
-        impropertype = Intify(tokens[1])
-        atomid1  = Intify(tokens[2])
-        atomid2  = Intify(tokens[3])
-        atomid3  = Intify(tokens[4])
-        atomid4  = Intify(tokens[5])
-        #if ((atomid1 in needed_atomids) and
-        #    (atomid2 in needed_atomids)):
-        tokens[0] = '$improper:id'+str(improperid)
-        tokens[1] = '@improper:type'+str(impropertype)
-        #tokens[2] = '$atom:id'+str(atomid1)
-        #tokens[3] = '$atom:id'+str(atomid2)
-        #tokens[4] = '$atom:id'+str(atomid3)
-        #tokens[5] = '$atom:id'+str(atomid4)
-        tokens[2] = '$atom:'+atomids_int2name[atomid1]
-        tokens[3] = '$atom:'+atomids_int2name[atomid2]
-        tokens[4] = '$atom:'+atomids_int2name[atomid3]
-        tokens[5] = '$atom:'+atomids_int2name[atomid4]
-
-        needed_improperids.add(improperid)
-        needed_impropertypes.add(impropertype)
-        l_data_impropers[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-        i_line += 1
-        #else:
-        #    del l_data_impropers[i_line]
-
-    # delete data_improper_coeffs for impropertypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_improper_coeffs):
-        line = l_data_improper_coeffs[i_line]
-        tokens = line.strip().split()
-        impropertype = Intify(tokens[0])
-        if (not (impropertype in needed_impropertypes)):
-            del l_data_improper_coeffs[i_line]
-        else:
-            tokens[0] = '@improper:type'+str(impropertype)
-            l_data_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-
-    # --- class2specific ----
-    # Do the same for AngleAngle Coeffs
-    # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by:
-    #       angle_coeff, dihedral_coeff, and improper_coeff commands.
-    #       THERE ARE NO "angleangle_coeff" commands, etc...so we don't
-    #       have to worry about dealing with "l_in_angleangle_coeffs",...
-    # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore:
-    # delete data_angleangle_coeffs for impropertypes we don't care about anymore:
-    i_line = 0
-    while i_line < len(l_data_angleangle_coeffs):
-        line = l_data_angleangle_coeffs[i_line]
-        tokens = line.strip().split()
-        impropertype = Intify(tokens[0])
-        if (not (impropertype in needed_impropertypes)):
-            del l_data_angleangle_coeffs[i_line]
-        else:
-            tokens[0] = '@improper:type'+str(impropertype)
-            l_data_angleangle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-            i_line += 1
-    # --- end of class2specific ----
-
-
-    # delete in_improper_coeffs for impropertypes we don't care about anymore:
-    for impropertype in needed_impropertypes:
-        assert(type(impropertype) is int)
-        if ((min_needed_impropertype == None) or
-            (min_needed_impropertype > impropertype)):
-            min_needed_impropertype = impropertype
-        if ((max_needed_impropertype == None) or
-            (max_needed_impropertype < impropertype)):
-            max_needed_impropertype = impropertype
-    for improperid in needed_improperids:
-        assert(type(improperid) is int)
-        if ((min_needed_improperid == None) or
-            (min_needed_improperid > improperid)):
-            min_needed_improperid = improperid
-        if ((max_needed_improperid == None) or
-            (max_needed_improperid < improperid)):
-            max_needed_improperid = improperid
-
-    i_line = 0
-    while i_line < len(l_in_improper_coeffs):
-        line = l_in_improper_coeffs[i_line]
-        tokens = line.strip().split()
-        impropertype_str = tokens[1]
-
-        if ('*' in impropertype_str):
-            impropertype_tokens = impropertype_str.split('*')
-
-            if impropertype_tokens[0] == '':
-                i_a = min_needed_impropertype
-            else:
-                i_a = Intify(impropertype_tokens[0])
-
-            if impropertype_tokens[1] == '':
-                i_b = max_needed_impropertype
-            else:
-                i_b = Intify(impropertype_tokens[1])
-
-        else:
-            i_a = i_b = Intify(impropertype_str)
-
-        if i_a < min_needed_impropertype:
-            i_a = min_needed_impropertype
-        if i_b > max_needed_impropertype:
-            i_b = max_needed_impropertype
-
-        #if i_a == i_b:
-        #    i_str = '@improper:type'+str(i_a)
-        #    tokens[1] = i_str
-        #else:
-        #    i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}'
-
-        if ('*' in impropertype_str):
-            del l_in_improper_coeffs[i_line]
-            for i in range(i_a, i_b+1):
-                if (i in needed_impropertypes):
-                    tokens[1] = '@improper:type'+str(i)
-                    l_in_improper_coeffs.insert(i_line, 
-                                                (' '*indent)+(' '.join(tokens)+'\n'))
-                    i_line += 1
-        else:
-            if i_a < i_b:
-                raise InputError('Error: number of improper types in data file is not consistent with the\n'
-                                 '       number of improper types you have define improper_coeffs for.\n')
-            if (i_a == i_b) and (i_a in needed_impropertypes):
-                tokens[1] = '@improper:type'+str(i_a)
-                l_in_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n')
-                i_line += 1
-            else:
-                del l_in_improper_coeffs[i_line]
-
-    # --- GROUPS ---
-
-    # Now parse through all of the "group" commands and try and figure
-    # out if any of these groups contain any of the atoms we are keeping.
-    # If so, then save the group and write it out.
-    # (I hate trying to parse this kind of text.)
-
-    #if len(l_in_group) > 0:
-    #    sys.stderr.write('\n'
-    #                     ' --groups--  Attempting to parse \"group\" commands.\n'
-    #                     '         This may cause '+g_program_name+' to crash.\n'
-    #                     '         If so, comment out all group commands in your input script(s), and\n'
-    #                     '         try again.  (And please report the error. -Andrew 2014-10-30)\n')
-
-    i_line = 0
-    groups_needed = set(['all'])
-    while i_line < len(l_in_group):
-        line = l_in_group[i_line]
-        tokens = line.strip().split()
-        delete_this_command = False
-        explicit_definition = False
-        if len(tokens) < 3:
-            delete_this_command = True
-        group_name = tokens[1]
-        specifier_style = tokens[2]
-        str_logical = ''
-        str_selection = ''
-        if specifier_style[0:4] == 'type':
-            str_logical+=specifier_style[4:]
-            explicit_definition = True
-            specifier_style = 'type'
-        elif specifier_style == 'id':
-            str_logical+=specifier_style[2:]
-            explicit_definition = True
-            specifier_style = 'id'
-        elif specifier_style == 'molecule':
-            str_logical+=specifier_style[8:]
-            specifier_style = 'molecule'
-            explicit_definition = True
-
-        if explicit_definition:
-            i_token_sel_min = 3
-            if len(tokens) <= i_token_sel_min:
-                sys.stderr.write('WARNING: possible syntax error on this line:\n'
-                                 +'        '+l_in_group[i_line]+'\n')
-                delete_this_command = True
-            if str_logical == '':
-                str_logical = tokens[i_token_sel_min]
-                if not str_logical[0].isdigit():
-                    i_token_sel_min += 1
-                    if len(tokens) <= i_token_sel_min:
-                        tokens.append('')
-            else:
-                tokens.insert(i_token_sel_min, str_logical)
-
-            i_token_sel_max = len(tokens)-1
-
-            for i in range(i_token_sel_min, len(tokens)):
-                if tokens[i].isdigit():
-                    break
-                else:
-                    i_token_sel_max = i
-
-            assert(len(tokens) > i_token_sel_min)
-
-            if str_logical[0:2] in ('<=','>=','==','!=','<>'):
-                tokens[i_token_sel_min] = str_logical[2:] + tokens[i_token_sel_min]
-                str_logical = str_logical[0:2]
-                if str_logical == '<=':
-                    l_group_selection = [ (None,int(tokens[i_token_sel_min])) ]
-                elif str_logical == '>=':
-                    l_group_selection = [ (int(tokens[i_token_sel_min]),None) ]
-                elif str_logical == '==':
-                    l_group_selection = [ (int(tokens[i_token_sel_min]),
-                                           int(tokens[i_token_sel_min])) ]
-                elif str_logical == '!=':
-                    l_group_selection = [ (None,int(tokens[i_token_sel_min])-1),
-                                          (int(tokens[i_token_sel_min])+1,None)]
-                elif str_logical == '<>':
-                    l_group_selection = [ (int(tokens[i_token_sel_min]),
-                                           int(tokens[i_token_sel_max])) ]
-
-            elif str_logical[0:1] in ('<','>'):
-                tokens[i_token_sel_min] = str_logical[1:] + tokens[i_token_sel_min]
-                str_logical = str_logical[0:1]
-                if str_logical == '<':
-                    l_group_selection = [(None,int(tokens[i_token_sel_min])-1)]
-                elif str_logical == '>':
-                    l_group_selection = [(int(tokens[i_token_sel_min])+1,None)]
-            else:
-                str_selection = ' '.join(tokens[i_token_sel_min:i_token_sel_max+1])
-                l_group_selection = LammpsSelectToIntervals(str_selection,
-                                                            slice_delim=':',
-                                                            or_delim=' ')
-
-            mn, mx = IntervalListToMinMax(l_group_selection)
-            if mn == None:
-                mn = 1
-            filtered_selection=[]
-            if specifier_style == 'type':
-                if mx == None:
-                    mx = max_needed_atomtype
-                for i in range(mn, mx+1):
-                    if (BelongsToSel(i, l_group_selection)
-                        and (i in needed_atomtypes)):
-                        filtered_selection.append((i,i))
-            elif specifier_style == 'id':
-                if mx == None:
-                    mx = max_needed_atomid
-                for i in range(mn, mx+1):
-                    if (BelongsToSel(i, l_group_selection)
-                        and (i in needed_atomids)):
-                        filtered_selection.append((i,i))
-            elif specifier_style == 'molecule':
-                if mx == None:
-                    mx = max_needed_molid
-                for i in range(mn, mx+1):
-                    if (BelongsToSel(i, l_group_selection)
-                        and (i in needed_molids)):
-                        filtered_selection.append((i,i))
-
-
-            MergeIntervals(filtered_selection)
-
-
-            if len(filtered_selection) > 0:
-                
-                tokens = ['group', group_name, specifier_style]
-                for interval in filtered_selection:
-                    a = interval[0]
-                    b = interval[1]
-
-                    if specifier_style == 'type':
-                        if a == b:
-                            tokens.append('@atom:type'+str(a))
-                        else:
-                            tokens.append('@{atom:type'+str(a)+
-                                                    '}:@{atom:type'+str(b)+'}')
-
-                    if specifier_style == 'id':
-                        if a == b:
-                            tokens.append('$atom:id'+str(a))
-                        else:
-                            tokens.append('${atom:id'+str(a)
-                                                    +'}:${atom:id'+str(b)+'}')
-
-                    if specifier_style == 'molecule':
-                        if a == b:
-                            tokens.append('$mol:id'+str(a))
-                        else:
-                            tokens.append('${mol:id'+str(a)+
-                                                    '}:${mol:id'+str(b)+'}')
-
-
-                # Commenting out next two lines.  (This is handled later.)
-                #l_in_group[i_line] = ' '.join(tokens)
-                #groups_needed.add(group_name)
-
-            else:
-                delete_this_command = True
-
-
-        else:
-            if len(tokens) > 3:
-                if tokens[2] == 'union':
-                    i_token = 3
-                    while i_token < len(tokens):
-                        if not (tokens[i_token] in groups_needed):
-                            del tokens[i_token]
-                        else:
-                            i_token += 1
-                    # if none of the groups contain atoms we need,
-                    # then delete the entire command
-                    if len(tokens) <= 3:
-                        delete_this_command = True
-                elif tokens[2] == 'intersect':
-                    i_token = 3
-                    while i_token < len(tokens):
-                        if not (tokens[i_token] in groups_needed):
-                            # if any of the groups we need are empty
-                            # then delete the command
-                            delete_this_command = True
-                            break
-                        i_token += 1
-                elif (tokens[2] == 'subtract') and (len(tokens) >= 5):
-                    if not (tokens[3] in groups_needed):
-                        delete_this_command = True
-                    i_token = 4
-                    while i_token < len(tokens):
-                        if not (tokens[i_token] in groups_needed):
-                            del tokens[i_token]
-                        else:
-                            i_token += 1
-                else:
-                    # Otherwise I don't recongize the syntax of this
-                    # group command.  In that case, I just delete it.
-                    delete_this_command = True
-
-            elif tokens[2] == 'clear':
-                pass
-            elif tokens[2] == 'delete':
-                pass
-            else:
-                delete_this_command = True
-        if delete_this_command:
-            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_group[i_line].rstrip()+'\"\n')
-            del l_in_group[i_line]
-        else:
-            groups_needed.add(group_name)
-            l_in_group[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
-            i_line += 1
-
-
-
-    # --- fix rigid ---
-
-    i_line = 0
-    while i_line < len(l_in_fix_rigid):
-        line = l_in_fix_rigid[i_line]
-        tokens = line.strip().split()
-        if len(tokens) < 4:
-            break
-        fixid = tokens[1]
-        group_name = tokens[2]
-        delete_this_command = True
-        assert(tokens[3].find('rigid') == 0)
-        if group_name in groups_needed:
-            delete_this_command = False
-
-        if delete_this_command:
-            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_rigid[i_line].rstrip()+'\"\n')
-            del l_in_fix_rigid[i_line]
-        else:
-            l_in_fix_rigid[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
-            i_line += 1
-
-
-
-    # --- fix shake ---
-
-    i_line = 0
-    while i_line < len(l_in_fix_shake):
-        line = l_in_fix_shake[i_line]
-        tokens = line.strip().split()
-        if len(tokens) < 4:
-            break
-        fixid = tokens[1]
-        group_name = tokens[2]
-        delete_this_command = True
-        assert(tokens[3].find('shake') == 0)
-
-        #  parse the list of angle types
-        #i_token = tokens.index('a')
-        for i_token in range(0, len(tokens)):
-            if tokens[i_token] == 'a':
-                break
-        if i_token != len(tokens):
-            i_token += 1
-            while (i_token < len(tokens)) and tokens[i_token].isdigit():
-                # delete angle types from the list which 
-                # do not belong to the selection
-                btype=int(tokens[i_token])
-                if int(tokens[i_token]) in needed_angletypes:
-                    tokens[i_token] = '@angle:type'+tokens[i_token]
-                    i_token += 1
-                    delete_this_command = False
-                else:
-                    del tokens[i_token]
-
-        #  parse the list of bond types
-        #i_token = tokens.index('b')
-        for i_token in range(0, len(tokens)):
-            if tokens[i_token] == 'b':
-                break
-        if i_token != len(tokens):
-            i_token += 1
-            while (i_token < len(tokens)) and tokens[i_token].isdigit():
-                # delete bond types from the list which 
-                # do not belong to the selection
-                btype=int(tokens[i_token])
-                if int(tokens[i_token]) in needed_bondtypes:
-                    tokens[i_token] = '@bond:type'+tokens[i_token]
-                    i_token += 1
-                    delete_this_command = False
-                else:
-                    del tokens[i_token]
-
-        #  parse the list of atom types
-        # i_token = tokens.index('t')
-        for i_token in range(0, len(tokens)):
-            if tokens[i_token] == 't':
-                break
-        if i_token != len(tokens):
-            i_token += 1
-            while (i_token < len(tokens)) and tokens[i_token].isdigit():
-                # delete atom types from the list which 
-                # do not belong to the selection
-                btype=int(tokens[i_token])
-                if int(tokens[i_token]) in needed_atomtypes:
-                    tokens[i_token] = '@atom:type'+tokens[i_token]
-                    i_token += 1
-                    delete_this_command = False
-                else:
-                    del tokens[i_token]
-
-
-        #  Selecting atoms by mass feature should still work, so we 
-        #  don't need to delete or ignore these kinds of commands.
-        #for i_token in range(0, len(tokens)):
-        #    if tokens[i_token] == 'm':
-        #        break
-        #if i_token != len(tokens):
-        #    delete_this_command = True
-
-        if 'mol' in tokens:
-            delete_this_command = True
-
-        if not (group_name in groups_needed):
-            delete_this_command = True
-
-        if delete_this_command:
-            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_shake[i_line].rstrip()+'\"\n')
-            del l_in_fix_shake[i_line]
-        else:
-            l_in_fix_shake[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
-            i_line += 1
-
-
-    # --- fix poems ---
-
-    i_line = 0
-    while i_line < len(l_in_fix_poems):
-        line = l_in_fix_poems[i_line]
-        tokens = line.strip().split()
-        if len(tokens) < 4:
-            break
-        fixid = tokens[1]
-        group_name = tokens[2]
-        delete_this_command = True
-        assert(tokens[3].find('poems') == 0)
-        if group_name in groups_needed:
-            delete_this_command = False
-        if tokens[4] != 'molecule':
-            delete_this_command = True
-            sys.stderr.write('WARNING: '+g_program_name+' ONLY supports \"fix poems\" commands\n'
-                             '         which use the \"molecule\" keyword.\n')
-        if tokens[4] == 'file':
-            sys.stderr.write('         If you want use external files with fix poems, then you will have to\n'
-                             '         generate the file yourself.  You ask use moltemplate to generate\n'
-                             '         this file for you, by manually adding a section at the end of your\n'
-                             '         final .LT file (eg. \"system.lt\") which resembles the following:\n\n'
-                             'write(\"poems_file.txt\") {\n'
-                             '  1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n'
-                             '  2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n'
-                             '  3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n'
-                             '  : :   etc...\n'
-                             '}\n\n'
-                             '      ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n'
-                             '         unique (full,long) id-names for the atoms in each rigid body.\n'
-                             '         This will insure the atom-id numbers in this file are correct.\n'
-
-                             '         See the documentation for fix poems for details.\n')
-                             
-
-        if delete_this_command:
-            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_poems[i_line].rstrip()+'\"\n')
-            del l_in_fix_poems[i_line]
-        else:
-            l_in_fix_poems[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
-            i_line += 1
-
-
-
-    # --- fix qeq ---
-
-    i_line = 0
-    while i_line < len(l_in_fix_qeq):
-        line = l_in_fix_qeq[i_line]
-        tokens = line.strip().split()
-        if len(tokens) < 4:
-            break
-        fixid = tokens[1]
-        group_name = tokens[2]
-        delete_this_command = True
-        assert(tokens[3].find('qeq') == 0)
-        if group_name in groups_needed:
-            delete_this_command = False
-
-        if delete_this_command:
-            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qeq[i_line].rstrip()+'\"\n')
-            del l_in_fix_qeq[i_line]
-        else:
-            l_in_fix_qeq[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
-            i_line += 1
-
-
-
-    # --- fix qmmm ---
-
-    i_line = 0
-    while i_line < len(l_in_fix_qmmm):
-        line = l_in_fix_qmmm[i_line]
-        tokens = line.strip().split()
-        if len(tokens) < 4:
-            break
-        fixid = tokens[1]
-        group_name = tokens[2]
-        delete_this_command = True
-        assert(tokens[3].find('qmmm') == 0)
-        if group_name in groups_needed:
-            delete_this_command = False
-
-        if delete_this_command:
-            sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qmmm[i_line].rstrip()+'\"\n')
-            del l_in_fix_qmmm[i_line]
-        else:
-            l_in_fix_qmmm[i_line] = (' '*indent) + ' '.join(tokens) + '\n'
-            i_line += 1
-
-
-
-
-
-
-    ########################################
-    ###  Now begin writing the template. ###
-    ########################################
-
-    if not some_pair_coeffs_read:
-        sys.stderr.write('Warning: No \"pair coeffs\" set.\n'
-                         '         (No interactions between non-bonded atoms defined.)\n')
-        no_warnings = False
-
-    #sys.stderr.write('Writing ttree data to standard out.\n'
-    #                 '       You can redirect this to a file using:\n'+
-    #                 '   '+' '.join(sys.argv)+' > filename.ttree\n'
-    #                 '        ----------------------\n')
-
-    if mol_name != '':
-        sys.stdout.write(mol_name + ' {\n')
-
-    if len(l_in_init) > 0:
-        sys.stdout.write('\n### LAMMPS commands for initialization\n'
-                         '### (These can be overridden later.)\n\n')
-        l_in_init.insert(0, (' '*cindent)+'write_once(\"'+in_init+'\") {\n')
-        l_in_init.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_init))
-    if len(l_in_settings) > 0:
-        sys.stdout.write('\n### LAMMPS commands for settings\n'
-                         '### (These can be overridden later.)\n\n')
-        l_in_settings.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_settings.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_settings))
-        non_empty_output = True
-    if len(l_in_masses) > 0:
-        l_in_masses.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_masses.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_masses))
-        non_empty_output = True
-
-
-    if remove_coeffs_from_data_file:
-        if len(l_data_pair_coeffs) > 0:
-            for line in l_data_pair_coeffs:
-                tokens = line.strip().split()
-                atomtype_str = tokens[0]
-                l_in_pair_coeffs.append((' '*cindent)+'  pair_coeff '+atomtype_str+' '+atomtype_str+' '+' '.join(tokens[1:])+'\n')
-            l_data_pair_coeffs = []
-        if len(l_data_pairij_coeffs) > 0:
-            for line in l_data_pairij_coeffs:
-                l_in_pair_coeffs.append((' '*cindent)+'  pair_coeff '+line.strip()+'\n')
-                l_data_pairij_coeffs = []
-    if len(l_in_pair_coeffs) > 0:
-        l_in_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_pair_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_pair_coeffs))
-        non_empty_output = True
-
-
-    if (remove_coeffs_from_data_file and (len(l_data_bond_coeffs) > 0)):
-        for line in l_data_bond_coeffs:
-            l_in_bond_coeffs.append((' '*cindent)+'  bond_coeff '+line.strip()+'\n')
-            l_data_bond_coeffs = []
-    if len(l_in_bond_coeffs) > 0:
-        l_in_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_bond_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_bond_coeffs))
-        non_empty_output = True
-
-    if (remove_coeffs_from_data_file and (len(l_data_angle_coeffs) > 0)):
-        for line in l_data_angle_coeffs:
-            l_in_angle_coeffs.append((' '*cindent)+'  angle_coeff '+line.strip()+'\n')
-            l_data_angle_coeffs = []
-        for line in l_data_bondbond_coeffs:
-            tokens = line.strip().split()
-            l_in_angle_coeffs.append((' '*cindent)+'  angle_coeff '+tokens[0]+' bb '+' '.join(tokens[1:])+'\n')
-            l_data_bondbond_coeffs = []
-        for line in l_data_bondangle_coeffs:
-            tokens = line.strip().split()
-            l_in_angle_coeffs.append((' '*cindent)+'  angle_coeff '+tokens[0]+' ba '+' '.join(tokens[1:])+'\n')
-            l_data_bondangle_coeffs = []
-    if len(l_in_angle_coeffs) > 0:
-        l_in_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_angle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_angle_coeffs))
-        non_empty_output = True
-
-    if (remove_coeffs_from_data_file and (len(l_data_dihedral_coeffs) > 0)):
-        for line in l_data_dihedral_coeffs:
-            l_in_dihedral_coeffs.append((' '*cindent)+'  dihedral_coeff '+line.strip()+'\n')
-            l_data_dihedral_coeffs = []
-
-        for line in l_data_middlebondtorsion_coeffs:
-            tokens = line.strip().split()
-            l_in_dihedral_coeffs.append((' '*cindent)+'  dihedral_coeff '+tokens[0]+' mbt '+' '.join(tokens[1:])+'\n')
-            l_data_middlebondtorsion_coeffs = []
-
-        for line in l_data_endbondtorsion_coeffs:
-            tokens = line.strip().split()
-            l_in_dihedral_coeffs.append((' '*cindent)+'  dihedral_coeff '+tokens[0]+' ebt '+' '.join(tokens[1:])+'\n')
-            l_data_endbondtorsion_coeffs = []
-
-        for line in l_data_angletorsion_coeffs:
-            tokens = line.strip().split()
-            l_in_dihedral_coeffs.append((' '*cindent)+'  dihedral_coeff '+tokens[0]+' at '+' '.join(tokens[1:])+'\n')
-            l_data_angletorsion_coeffs = []
-
-        for line in l_data_angleangletorsion_coeffs:
-            tokens = line.strip().split()
-            l_in_dihedral_coeffs.append((' '*cindent)+'  dihedral_coeff '+tokens[0]+' aat '+' '.join(tokens[1:])+'\n')
-            l_data_angleangletorsion_coeffs = []
-
-        for line in l_data_bondbond13_coeffs:
-            tokens = line.strip().split()
-            l_in_dihedral_coeffs.append((' '*cindent)+'  dihedral_coeff '+tokens[0]+' bb13 '+' '.join(tokens[1:])+'\n')
-            l_data_bondbond13_coeffs = []
-
-    if len(l_in_dihedral_coeffs) > 0:
-        l_in_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_dihedral_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_dihedral_coeffs))
-        non_empty_output = True
-
-    if (remove_coeffs_from_data_file and (len(l_data_improper_coeffs) > 0)):
-        for line in l_data_improper_coeffs:
-            l_in_improper_coeffs.append((' '*cindent)+'  improper_coeff '+line.strip()+'\n')
-            l_data_improper_coeffs = []
-
-        for line in l_data_angleangle_coeffs:
-            tokens = line.strip().split()
-            l_in_improper_coeffs.append((' '*cindent)+'  improper_coeff '+tokens[0]+' aa '+' '.join(tokens[1:])+'\n')
-            l_data_angleangle_coeffs = []
-
-    if len(l_in_improper_coeffs) > 0:
-        l_in_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n')
-        l_in_improper_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_improper_coeffs))
-        non_empty_output = True
-
-    if non_empty_output:
-        sys.stdout.write('\n\n### DATA sections\n\n')
-
-    if len(l_data_masses) > 0:
-        l_data_masses.insert(0, (' '*cindent)+'write_once(\"'+data_masses+'\") {\n')
-        l_data_masses.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_masses))
-        non_empty_output = True
-    if len(l_data_bond_coeffs) > 0:
-        l_data_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bond_coeffs+'\") {\n')
-        l_data_bond_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bond_coeffs))
-        non_empty_output = True
-    if len(l_data_angle_coeffs) > 0:
-        l_data_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angle_coeffs+'\") {\n')
-        l_data_angle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angle_coeffs))
-        non_empty_output = True
-    if len(l_data_dihedral_coeffs) > 0:
-        l_data_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_dihedral_coeffs+'\") {\n')
-        l_data_dihedral_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_dihedral_coeffs))
-        non_empty_output = True
-    if len(l_data_improper_coeffs) > 0:
-        l_data_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_improper_coeffs+'\") {\n')
-        l_data_improper_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_improper_coeffs))
-        non_empty_output = True
-    if len(l_data_pair_coeffs) > 0:
-        l_data_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pair_coeffs+'\") {\n')
-        l_data_pair_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_pair_coeffs))
-        non_empty_output = True
-    if len(l_data_pairij_coeffs) > 0:
-        l_data_pairij_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pairij_coeffs+'\") {\n')
-        l_data_pairij_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_pairij_coeffs))
-        non_empty_output = True
-
-    # class2 force fields:
-    if len(l_data_bondbond_coeffs) > 0:
-        l_data_bondbond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond_coeffs+'\") {\n')
-        l_data_bondbond_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bondbond_coeffs))
-        non_empty_output = True
-    if len(l_data_bondangle_coeffs) > 0:
-        l_data_bondangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondangle_coeffs+'\") {\n')
-        l_data_bondangle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bondangle_coeffs))
-        non_empty_output = True
-    if len(l_data_middlebondtorsion_coeffs) > 0:
-        l_data_middlebondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_middlebondtorsion_coeffs+'\") {\n')
-        l_data_middlebondtorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_endbondtorsion_coeffs) > 0:
-        l_data_endbondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_endbondtorsion_coeffs+'\") {\n')
-        l_data_endbondtorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_endbondtorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_angletorsion_coeffs) > 0:
-        l_data_angletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angletorsion_coeffs+'\") {\n')
-        l_data_angletorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angletorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_angleangletorsion_coeffs) > 0:
-        l_data_angleangletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangletorsion_coeffs+'\") {\n')
-        l_data_angleangletorsion_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angleangletorsion_coeffs))
-        non_empty_output = True
-    if len(l_data_bondbond13_coeffs) > 0:
-        l_data_bondbond13_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond13_coeffs+'\") {\n')
-        l_data_bondbond13_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bondbond13_coeffs))
-        non_empty_output = True
-    if len(l_data_angleangle_coeffs) > 0:
-        l_data_angleangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangle_coeffs+'\") {\n')
-        l_data_angleangle_coeffs.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angleangle_coeffs))
-        non_empty_output = True
-
-    # automatic generation of bonded interactions by type:
-    if len(l_data_angles_by_type) > 0:
-        l_data_angles_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_angles_by_type+'\") {\n')
-        l_data_angles_by_type.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angles_by_type))
-        non_empty_output = True
-    if len(l_data_dihedrals_by_type) > 0:
-        l_data_dihedrals_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_dihedrals_by_type+'\") {\n')
-        l_data_dihedrals_by_type.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_dihedrals_by_type))
-        non_empty_output = True
-    if len(l_data_impropers_by_type) > 0:
-        l_data_impropers_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_impropers_by_type+'\") {\n')
-        l_data_impropers_by_type.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_impropers_by_type))
-        non_empty_output = True
-
-    if len(l_data_atoms) > 0:
-        l_data_atoms.insert(0, (' '*cindent)+'write(\"'+data_atoms+'\") {\n')
-        l_data_atoms.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_atoms))
-        non_empty_output = True
-    else:
-        sys.stderr.write('Warning: missing \"Atoms\" section.\n'
-                         '         (Did you include a LAMMPS data file in your argument list?)\n')
-        no_warnings = False
-
-    # non-point-like particles
-    if len(l_data_ellipsoids) > 0:
-        l_data_ellipsoids.insert(0, (' '*cindent)+'write(\"'+data_ellipsoids+'\") {\n')
-        l_data_ellipsoids.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_ellipsoids))
-    if len(l_data_lines) > 0:
-        l_data_lines.insert(0, (' '*cindent)+'write(\"'+data_lines+'\") {\n')
-        l_data_lines.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_lines))
-    if len(l_data_triangles) > 0:
-        l_data_triangles.insert(0, (' '*cindent)+'write(\"'+data_triangles+'\") {\n')
-        l_data_triangles.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_triangles))
-
-    # DO NOT WRITE OUT VELOCITY DATA
-    # (Why: because it makes it difficult to combine this molecular template
-    #  with molecule templates from other sources which lack velocity data.
-    #  LAMMPS (and topotools) will crash if the number of entries in the
-    #  Velocities section of a data file does not match the number of atoms.)
-    # COMMENTING OUT:
-    #if len(l_data_velocities) > 0:
-    #    l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n')
-    #    l_data_velocities.append((' '*cindent)+'}\n')
-    #    sys.stdout.write('\n')
-    #    sys.stdout.write(''.join(l_data_velocities))
-    if len(l_data_bonds) > 0:
-        l_data_bonds.insert(0, (' '*cindent)+'write(\"'+data_bonds+'\") {\n')
-        l_data_bonds.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_bonds))
-        non_empty_output = True
-    if len(l_data_angles) > 0:
-        l_data_angles.insert(0, (' '*cindent)+'write(\"'+data_angles+'\") {\n')
-        l_data_angles.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_angles))
-        non_empty_output = True
-    if len(l_data_dihedrals) > 0:
-        l_data_dihedrals.insert(0, (' '*cindent)+'write(\"'+data_dihedrals+'\") {\n')
-        l_data_dihedrals.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_dihedrals))
-        non_empty_output = True
-    if len(l_data_impropers) > 0:
-        l_data_impropers.insert(0, (' '*cindent)+'write(\"'+data_impropers+'\") {\n')
-        l_data_impropers.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_data_impropers))
-        non_empty_output = True 
-
-    if len(l_in_group) > 0:
-        no_warnings = False
-        l_in_group.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
-        l_in_group.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_group))
-        #sys.stderr.write('######################################################\n'
-        #                 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n'
-        #                 '         Please check to make sure that the group(s) generated by\n'
-        #                 '         '+g_program_name+' contain the correct atoms.  (-Andrew 2014-10-30)\n'
-        #                 '######################################################\n')
-        assert(non_empty_output)
-
-    if len(l_in_fix_rigid) > 0:
-        no_warnings = False
-        l_in_fix_rigid.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
-        l_in_fix_rigid.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_fix_rigid))
-        sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n'
-                         '         Please make sure that the fix group(s) are defined correctly.\n'
-                         '######################################################\n')
-        assert(non_empty_output)
-
-    if len(l_in_fix_shake) > 0:
-        no_warnings = False
-        l_in_fix_shake.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
-        l_in_fix_shake.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_fix_shake))
-        sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n'
-                         '         Please check to make sure that the fix group(s) are defined correctly,\n'
-
-                         '         and also check that the atom, bond, and angle types are correct.\n'
-                         '######################################################\n')
-        assert(non_empty_output)
-
-    if len(l_in_fix_poems) > 0:
-        no_warnings = False
-        l_in_fix_poems.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
-        l_in_fix_poems.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_fix_poems))
-        sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n'
-                         '         Please make sure that the fix group(s) are defined correctly.\n'
-                         '######################################################\n')
-        assert(non_empty_output)
-
-    if len(l_in_fix_qeq) > 0:
-        no_warnings = False
-        l_in_fix_qeq.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
-        l_in_fix_qeq.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_fix_qeq))
-        sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n'
-                         '         Please make sure that the fix group(s) are defined correctly.\n'
-                         '######################################################\n')
-        assert(non_empty_output)
-
-    if len(l_in_fix_qmmm) > 0:
-        no_warnings = False
-        l_in_fix_qmmm.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n')
-        l_in_fix_qmmm.append((' '*cindent)+'}\n')
-        sys.stdout.write('\n')
-        sys.stdout.write(''.join(l_in_fix_qmmm))
-        sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n'
-                         '         Please make sure that the fix group(s) are defined correctly.\n'
-                         '######################################################\n')
-        assert(non_empty_output)
-
-
-
-    if mol_name != '':
-        sys.stdout.write('\n} # end of \"'+mol_name+'\" type definition\n')
-
-
-
-    #if non_empty_output and no_warnings:
-    if non_empty_output:
-        sys.stderr.write('WARNING: The '+g_program_name+' script has not been rigorously tested.\n'
-                         '         Exotic (many-body) pair-styles and pair-styles with\n'
-                         '         unusual syntax (such hbond/dreiding) are not understood\n'
-                         '         by '+g_program_name+' (...although they are supported by moltemplate).\n'
-                         '         Please look over the resulting LT file and check for errors.\n'
-                         '         Convert any remaining atom, bond, angle, dihedral, or improper id\n'
-                         '         or type numbers to the corresponding $ or @-style counter variables.\n'
-                         '         Feel free to report any bugs you find. (-Andrew Jewett 2015-8-02)\n')
-
-
-
-except (ValueError, InputError) as err:
-    sys.stderr.write('\n'+str(err)+'\n')
-    sys.exit(-1)
diff --git a/tools/moltemplate/src/lttree.py b/tools/moltemplate/src/lttree.py
deleted file mode 100644
index 743419eb2b..0000000000
--- a/tools/moltemplate/src/lttree.py
+++ /dev/null
@@ -1,744 +0,0 @@
-#!/usr/bin/env python
-
-# Author: Andrew Jewett (jewett.aij at g mail)
-#         http://www.chem.ucsb.edu/~sheagroup
-# License: 3-clause BSD License  (See LICENSE.TXT)
-# Copyright (c) 2011, Regents of the University of California
-# All rights reserved.
-
-"""
-lttree.py
-
-lttree.py is an extension of the generic ttree.py program.
-This version can understand and manipulate ttree-style templates which 
-are specialized for storing molecule-specific data for use in LAMMPS.
-
-The main difference between lttree.py and ttree.py is:
-Unlike ttree.py, lttree.py understands rigid-body movement commands like 
-"rot()" and "move()" which allows it to reorient and move each copy
-of a molecule to a new location.  (ttree.py just ignores these commands.
-Consequently LAMMPS input file (fragments) created with ttree.py have
-invalid (overlapping) atomic coordinates and must be modified or aguemted 
-later (by loading atomic coordinates from a PDB file or an XYZ file).
-lttree.py understands the "Data Atoms" section of a LAMMPS 
-data file (in addition to the various "atom_styles" which effect it). 
-
-Additional LAMMPS-specific features may be added in the future.
-
-"""
-
-import sys
-from ttree import *
-from lttree_styles import *
-from ttree_matrix_stack import *
-
-try:
-    unicode
-except NameError:
-    # Python 3
-    basestring = unicode = str
-
-
-
-
-class LttreeSettings(BasicUISettings):
-    def __init__(self,
-                 user_bindings_x=None,
-                 user_bindings=None,
-                 order_method='by_command'):
-
-        BasicUISettings.__init__(self, 
-                                 user_bindings_x, 
-                                 user_bindings, 
-                                 order_method)
-
-        # The following new member data indicate which columns store
-        # LAMMPS-specific information.  
-        # The next 6 members store keep track of the different columns 
-        # of the "Data Atoms" section of a LAMMPS data file:
-        self.column_names = [] #<--A list of column names (optional)
-        self.ii_coords=[]      #<--A list of triplets of column indexes storing coordinate data
-        self.ii_vects=[]       #<--A list of triplets of column indexes storing directional data
-                               #   (such as dipole or ellipsoid orientations)
-        self.i_atomid=None     #<--An integer indicating which column has the atomid
-        self.i_atomtype=None   #<--An integer indicating which column has the atomtype
-        self.i_molid=None      #<--An integer indicating which column has the molid, if applicable
-        self.infile=None       # Name of the outermost file.  This is the file
-                               # which was read at the moment parsing begins.
-
-
-
-
-def LttreeParseArgs(argv, settings):
-
-    BasicUIParseArgs(argv, settings)
-
-    # Loop over the remaining arguments not processed yet.
-    # These arguments are specific to the lttree.py program
-    # and are not understood by ttree.py:
-    i = 1
-    while i < len(argv):
-        #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n')
-        if ((argv[i].lower() == '-atomstyle') or 
-            (argv[i].lower() == '-atom-style') or 
-            (argv[i].lower() == '-atom_style')):
-            if i+1 >= len(argv):
-                raise InputError('Error('+g_program_name+'): The '+argv[i]+' flag should be followed by a LAMMPS\n'
-                                 '       atom_style name (or single quoted string containing a space-separated\n'
-                                 '       list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n')
-            settings.column_names = AtomStyle2ColNames(argv[i+1])
-            sys.stderr.write('\n    \"'+data_atoms+'\" column format:\n')
-            sys.stderr.write('    '+(' '.join(settings.column_names))+'\n\n')
-            settings.ii_coords = ColNames2Coords(settings.column_names)
-            settings.ii_vects = ColNames2Vects(settings.column_names)
-            settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
-            del(argv[i:i+2])
-        elif (argv[i].lower() == '-icoord'):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for coordinates in\n'
-                                 '       the \"'+data_atoms+'\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 integers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-            settings.iaffinevects = []
-            for i in range(0, len(ilist)/3):
-                cols = [int(ilist[3*i])+1,
-                        int(ilist[3*i+1])+1,
-                        int(ilist[3*i+2])+1]
-                settings.iaffinevects.append(cols)
-            del(argv[i:i+2])
-        elif (argv[i].lower() == '-ivect'):
-            if i+1 >= len(argv):
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n'
-                                 '       corresponding to column numbers for direction vectors in\n'
-                                 '       the \"'+data_atoms+'\" section of a LAMMPS data file.\n') 
-            ilist = argv[i+1].split()
-            if (len(ilist) % 3) != 0:
-                raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n'
-                                 '       This is usually a list of 3 integers, but it can contain more.\n'
-                                 '       The number of cooridnate columns must be divisible by 3,\n'
-                                 '       (even if the simulation is in 2 dimensions)\n')
-            settings.ivects = []
-            for i in range(0, len(ilist)/3):
-                cols = [int(ilist[3*i])+1, 
-                        int(ilist[3*i+1])+1, 
-                        int(ilist[3*i+2])+1]
-                settings.ivects.append(cols)
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-iatomid') or 
-              (argv[i].lower() == '-iid') or 
-              (argv[i].lower() == '-iatom-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
-                                 '       LAMMPS data file contains the atom id number (typically 1).\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomid = int(argv[i+1])-1
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-iatomtype') or 
-              (argv[i].lower() == '-itype') or               
-              (argv[i].lower() == '-iatom-type')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
-                                 '       LAMMPS data file contains the atom type.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_atomtype = int(argv[i+1])-1
-            del(argv[i:i+2])
-        elif ((argv[i].lower() == '-imolid') or 
-              (argv[i].lower() == '-imol') or 
-              (argv[i].lower() == '-imol-id') or 
-              (argv[i].lower() == '-imoleculeid') or 
-              (argv[i].lower() == '-imolecule-id')):
-            if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))):
-                raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n'
-                                 '       (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n'
-                                 '       LAMMPS data file contains the molecule id number.\n'
-                                 '       (This argument is unnecessary if you use the -atomstyle argument.)\n')
-            i_molid = int(argv[i+1])-1
-            del(argv[i:i+2])
-
-        elif ((argv[i][0] == '-') and (__name__ == "__main__")):
-            #elif (__name__ == "__main__"):
-            raise InputError('Error('+g_program_name+'):\n'
-                             'Unrecognized command line argument \"'+argv[i]+'\"\n')
-        else:
-            i += 1
-
-
-    if __name__ == "__main__":
-
-        # Instantiate the lexer we will be using.
-        #  (The lexer's __init__() function requires an openned file.
-        #   Assuming __name__ == "__main__", then the name of that file should
-        #   be the last remaining (unprocessed) argument in the argument list.
-        #   Otherwise, then name of that file will be determined later by the
-        #   python script which imports this module, so we let them handle it.)
-
-        if len(argv) == 1:
-            raise InputError('Error: This program requires at least one argument\n'
-                             '       the name of a file containing ttree template commands\n')
-        elif len(argv) == 2:
-            try:
-                settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file
-            except IOError: 
-                sys.stderr.write('Error: unable to open file\n'
-                                 '       \"'+argv[1]+'\"\n'
-                                 '       for reading.\n')
-                sys.exit(1)
-            del(argv[1:2])
-
-        else:
-            # if there are more than 2 remaining arguments,
-            problem_args = ['\"'+arg+'\"' for arg in argv[1:]]
-            raise InputError('Syntax Error('+g_program_name+'):\n\n'
-                             '       Problem with argument list.\n'
-                             '       The remaining arguments are:\n\n'
-                             '         '+(' '.join(problem_args))+'\n\n'
-                             '       (The actual problem may be earlier in the argument list.\n'
-                             '       If these arguments are source files, then keep in mind\n'
-                             '       that this program can not parse multiple source files.)\n'
-                             '       Check the syntax of the entire argument list.\n')
-
-
-
-    if len(settings.ii_coords) == 0:
-        sys.stderr.write('########################################################\n'
-                         '##            WARNING: atom_style unspecified         ##\n'
-                         '## --> \"'+data_atoms+'\" column data has an unknown format ##\n'
-                         '##              Assuming atom_style = \"full\"          ##\n'
-        #                 '########################################################\n'
-        #                 '## To specify the \"'+data_atoms+'\" column format you can:      ##\n'
-        #                 '##   1) Use the -atomstyle \"STYLE\"  argument         ##\n'
-        #                 '##      where \"STYLE\" is a string indicating a LAMMPS ##\n'
-        #                 '##      atom_style, including hybrid styles.(Standard ##\n' 
-        #                 '##      atom styles defined in 2011 are supported.)   ##\n'
-        #                 '##   2) Use the -atomstyle \"COL_LIST\"    argument    ##\n'
-        #                 '##      where \"COL_LIST" is a quoted list of strings  ##\n'
-        #                 '##      indicating the name of each column.           ##\n'
-        #                 '##      Names \"x\",\"y\",\"z\" are interpreted as          ##\n'
-        #                 '##      atomic coordinates. \"mux\",\"muy\",\"muz\"         ##\n'
-        #                 '##      are interpreted as direction vectors.             ##\n'
-        #                 '##   3) Use the -icoord \"cx cy cz...\" argument        ##\n'
-        #                 '##      where \"cx cy cz\" is a list of integers        ##\n'
-        #                 '##      indicating the column numbers for the x,y,z   ##\n'
-        #                 '##      coordinates of each atom.                     ##\n'
-        #                 '##   4) Use the -ivect \"cmux cmuy cmuz...\" argument   ##\n'
-        #                 '##      where \"cmux cmuy cmuz...\" is a list of        ##\n'
-        #                 '##      integers indicating the column numbers for    ##\n'
-        #                 '##      the vector that determines the direction of a ##\n'
-        #                 '##      dipole or ellipsoid (ie. a rotateable vector).##\n'
-        #                 '##      (More than one triplet can be specified. The  ##\n'
-        #                 '##       number of entries must be divisible by 3.)   ##\n'
-                         '########################################################\n')
-
-        # The default atom_style is "full"
-        settings.column_names = AtomStyle2ColNames('full')
-        settings.ii_coords = ColNames2Coords(settings.column_names)
-        settings.ii_vects = ColNames2Vects(settings.column_names)
-        settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names)
-
-
-
-
-
-
-
-
-
-def TransformAtomText(text, matrix):
-    """ Apply transformations to the coordinates and other vector degrees 
-    of freedom stored in the \"Data Atoms\" section of a LAMMPS data file.  
-    This is the \"text\" argument.
-    The \"matrix\" stores the aggregate sum of combined transformations
-    to be applied.
-
-    """
-
-    #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n')
-
-    lines = text.split('\n')
-
-    for i in range(0, len(lines)):
-        line_orig = lines[i]
-        ic = line_orig.find('#')
-        if ic != -1:
-            line = line_orig[:ic]
-            comment = ' '+line_orig[ic:].rstrip('\n')
-        else:
-            line = line_orig.rstrip('\n')
-            comment = ''
-
-        columns = line.split()
-        if len(columns) > 0:
-            if len(columns) == len(settings.column_names)+3:
-                raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n'
-                                 '   within the \"'+data_atoms+'\" section of a LAMMPS data file.\n'
-                                 '   Instead please add the appropriate offsets (these offsets\n'
-                                 '   should be multiples of the cell size) to the atom coordinates\n'
-                                 '   in the data file, and eliminate the extra columns. Then try again.\n'
-                                 '   (If you get this message often, email me and I\'ll fix this limitation.)')
-            if len(columns) < len(settings.column_names):
-                raise InputError('Error: The number of columns in your data file does not\n'
-                                 '       match the LAMMPS atom_style you selected.\n'
-                                 '       Use the -atomstyle 
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diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/water_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/water_martini_LR.jpg
deleted file mode 100644
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-c) Enter:
-
-(I assume that the the DATA file is called "system.data")
-
-   topo readlammpsdata system.data full
-   animate write psf system.psf
-
-2) 
-
-Later, to Load a trajectory in VMD:
-
-  Start VMD
-  Select menu: File->New Molecule
- -Browse to select the PSF file you created above, and load it.
-  (Don't close the window yet.)
- -Browse to select the trajectory file.
-  If necessary, for "file type" select: "LAMMPS Trajectory"
-  Load it.
-
-   ----  A note on trajectory format: -----
-If the trajectory is a DUMP file, then make sure the it contains the
-information you need for pbctools (see below.  I've been using this 
-command in my LAMMPS scripts to create the trajectories:
-
-  dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz
-
-It's a good idea to use an atom_style which supports molecule-ID numbers 
-so that you can assign a molecule-ID number to each atom.  (I think this 
-is needed to wrap atom coordinates without breaking molecules in half.)
-
-Of course, you don't have to save your trajectories in DUMP format, 
-(other formats like DCD work fine)  I just mention dump files 
-because these are the files I'm familiar with.
-
-3) -----  Wrap the coordinates to the unit cell
-          (without cutting the molecules in half)
-
-a) Start VMD
-b) Load the trajectory in VMD (see above)
-c) Menu  Extensions->Tk Console
-d) Try entering these commands:
-
-    pbc wrap -compound res -all
-    pbc box
-
-    ----- Optional ----
-    Sometimes the solvent or membrane obscures the view of the solute.
-    It can help to shift the location of the periodic boundary box 
-    To shift the box in the y direction (for example) do this:
-
-    pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5}
-    pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75
-
-    Distances are measured in units of box-length fractions, not Angstroms.
-
-    Alternately if you have a solute whose atoms are all of type 1, 
-    then you can also try this to center the box around it:
-
-    pbc wrap -sel type=1 -all -centersel type=2 -center com
-
-4) 
-    You should check if your periodic boundary conditions are too small.
-    To do that:
-       select Graphics->Representations menu option
-       click on the "Periodic" tab, and 
-       click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes.
-
-5) Optional: If you like, change the atom types in the PSF file so 
-   that VMD recognizes the atom types, use something like:
-
-sed -e 's/   1    1      /   C    C      /g' < system.psf > temp1.psf
-sed -e 's/   2    2      /   H    H      /g' < temp1.psf  > temp2.psf
-sed -e 's/   3    3      /   P    P      /g' < temp2.psf  > system.psf
-
-(If you do this, it might effect step 2 above.)
diff --git a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg
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