forked from lijiext/lammps
first draft
copied fix_momentum, work on the Kokkos View types for the arrays. the next step is parallel_for and parallel_reduce transformations.
This commit is contained in:
Dan Ibanez
parent
81a2db8a0c
commit
f6f2170369
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@ -91,6 +91,8 @@ action fix_reaxc_species_kokkos.cpp fix_reaxc_species.cpp
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action fix_reaxc_species_kokkos.h fix_reaxc_species.h
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action fix_reaxc_species_kokkos.h fix_reaxc_species.h
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action fix_setforce_kokkos.cpp
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action fix_setforce_kokkos.cpp
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action fix_setforce_kokkos.h
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action fix_setforce_kokkos.h
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action fix_momentum_kokkos.cpp
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action fix_momentum_kokkos.h
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action fix_wall_reflect_kokkos.cpp
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action fix_wall_reflect_kokkos.cpp
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action fix_wall_reflect_kokkos.h
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action fix_wall_reflect_kokkos.h
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action gridcomm_kokkos.cpp gridcomm.cpp
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action gridcomm_kokkos.cpp gridcomm.cpp
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@ -0,0 +1,181 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include <stdlib.h>
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#include <string.h>
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#include "fix_momentum_kokkos.h"
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#include "atom_kokkos.h"
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#include "domain.h"
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#include "group.h"
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#include "error.h"
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#include "force.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ----------------------------------------------------------------------
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Contributing author: Dan Ibanez (SNL)
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------------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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FixMomentumKokkos<DeviceType>::FixMomentumKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixMomentum(lmp, narg, arg)
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{
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kokkosable = 1;
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atomKK = (AtomKokkos *) atom;
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = EMPTY_MASK;
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datamask_modify = EMPTY_MASK;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixMomentumKokkos<DeviceType>::init()
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{
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//this is done in FixMomentum::init(), but will need to change
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//once Group is ported to Kokkos
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//masstotal = group->mass(igroup);
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void FixMomentumKokkos<DeviceType>::end_of_step()
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{
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atomKK->sync(execution_space, V_MASK | MASK_MASK);
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typename AT::t_v_array v = atomKK->k_v.view<DeviceType>();
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typename AT::t_int_1d_randomread mask = atomKK->k_mask.view<DeviceType>();
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const int nlocal = atom->nlocal;
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double ekin_old,ekin_new;
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ekin_old = ekin_new = 0.0;
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if (dynamic)
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masstotal = group->mass(igroup); // change once Group is ported to Kokkos
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// do nothing if group is empty, i.e. mass is zero;
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if (masstotal == 0.0) return;
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// compute kinetic energy before momentum removal, if needed
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if (rescale) {
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atomKK->sync(execution_space, TYPE_MASK);
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typename AT::t_int_1d_randomread type = atomKK->k_type;
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double ke=0.0;
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// D.I. : does this rmass check make sense in Kokkos mode ?
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if (atom->rmass) {
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atomKK->sync(execution_space, RMASS_MASK);
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typename AT::t_float_1d_randomread rmass = atomKK->k_rmass;
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// for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit)
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// ke += rmass[i] *
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// (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
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} else {
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// D.I. : why is there no MASS_MASK ?
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typename AT::t_float_1d_randomread mass = atomKK->k_mass;
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// for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit)
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// ke += mass[type[i]] *
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// (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
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}
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MPI_Allreduce(&ke,&ekin_old,1,MPI_DOUBLE,MPI_SUM,world);
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}
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if (linear) {
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double vcm[3];
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group->vcm(igroup,masstotal,vcm); // will need to change when Group has Kokkos
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// adjust velocities by vcm to zero linear momentum
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// only adjust a component if flag is set
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// for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit) {
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// if (xflag) v[i][0] -= vcm[0];
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// if (yflag) v[i][1] -= vcm[1];
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// if (zflag) v[i][2] -= vcm[2];
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// }
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}
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if (angular) {
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double xcm[3],angmom[3],inertia[3][3],omega[3];
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group->xcm(igroup,masstotal,xcm); // change when Group has Kokkos ?
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group->angmom(igroup,xcm,angmom);
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group->inertia(igroup,xcm,inertia);
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group->omega(angmom,inertia,omega);
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// adjust velocities to zero omega
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// vnew_i = v_i - w x r_i
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// must use unwrapped coords to compute r_i correctly
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atomKK->sync(execution_space, X_MASK | IMAGE_MASK);
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typename AT::t_x_array_randomread x = atomKK->k_x.view<DeviceType>();
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typename AT::t_imageint_1d_randomread image = atomKK->k_image.view<DeviceType>();
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int nlocal = atom->nlocal;
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// for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit) {
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// double dx,dy,dz;
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// double unwrap[3];
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// domain->unmap(x[i],image[i],unwrap);
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// dx = unwrap[0] - xcm[0];
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// dy = unwrap[1] - xcm[1];
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// dz = unwrap[2] - xcm[2];
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// v[i][0] -= omega[1]*dz - omega[2]*dy;
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// v[i][1] -= omega[2]*dx - omega[0]*dz;
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// v[i][2] -= omega[0]*dy - omega[1]*dx;
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// }
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}
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// compute kinetic energy after momentum removal, if needed
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if (rescale) {
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double ke=0.0, factor=1.0;
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typename AT::t_int_1d_randomread type = atomKK->k_type;
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if (atom->rmass) {
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atomKK->sync(execution_space, RMASS_MASK);
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typename AT::t_float_1d_randomread rmass = atomKK->k_rmass;
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// for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit)
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// ke += rmass[i] *
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// (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
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} else {
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// D.I. : why is there no MASS_MASK ?
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typename AT::t_float_1d_randomread mass = atomKK->k_mass;
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// for (int i = 0; i < nlocal; i++)
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// if (mask[i] & groupbit)
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// ke += mass[type[i]] *
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// (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
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}
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MPI_Allreduce(&ke,&ekin_new,1,MPI_DOUBLE,MPI_SUM,world);
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if (ekin_new != 0.0) factor = sqrt(ekin_old/ekin_new);
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// for (int i = 0; i < nlocal; i++) {
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// if (mask[i] & groupbit) {
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// v[i][0] *= factor;
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// v[i][1] *= factor;
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// v[i][2] *= factor;
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// }
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// }
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}
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}
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@ -0,0 +1,48 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(momentum/kk,FixMomentumKokkos<LMPDeviceType>)
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FixStyle(momentum/kk/device,FixMomentumKokkos<LMPDeviceType>)
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FixStyle(momentum/kk/host,FixMomentumKokkos<LMPHostType>)
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#else
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#ifndef LMP_FIX_MOMENTUM_KOKKOS_H
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#define LMP_FIX_MOMENTUM_KOKKOS_H
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#include "fix_momentum.h"
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namespace LAMMPS_NS {
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template<class DeviceType>
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class FixMomentumKokkos : public FixMomentum {
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public:
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typedef ArrayTypes<DeviceType> AT;
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FixMomentum(class LAMMPS *, int, char **);
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void init();
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void end_of_step();
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private:
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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*/
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