forked from lijiext/lammps
Merge pull request #940 from Pakketeretet2/port-enforce2d-kokkos
Port enforce2d kokkos
This commit is contained in:
commit
5fc4aaef06
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@ -582,7 +582,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"dt/reset"_fix_dt_reset.html,
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"efield"_fix_efield.html,
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"ehex"_fix_ehex.html,
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"enforce2d"_fix_enforce2d.html,
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"enforce2d (k)"_fix_enforce2d.html,
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"evaporate"_fix_evaporate.html,
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"external"_fix_external.html,
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"freeze"_fix_freeze.html,
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@ -7,6 +7,7 @@
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:line
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fix enforce2d command :h3
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fix enforce2d/kk command :h3
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[Syntax:]
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@ -27,12 +28,13 @@ not move from their initial z coordinate.
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:line
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Styles with a suffix are functionally the same as the corresponding
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style without the suffix. They have been optimized to run faster,
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depending on your available hardware, as discussed in
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"Section 5"_Section_accelerate.html of the manual. The
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accelerated styles take the same arguments and should produce the same
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results, except for round-off and precision issues.
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Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in "Section 5"_Section_accelerate.html
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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issues.
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These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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@ -93,6 +93,8 @@ action domain_kokkos.cpp
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action domain_kokkos.h
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action fix_deform_kokkos.cpp
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action fix_deform_kokkos.h
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action fix_enforce2d_kokkos.cpp
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action fix_enforce2d_kokkos.h
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action fix_eos_table_rx_kokkos.cpp fix_eos_table_rx.cpp
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action fix_eos_table_rx_kokkos.h fix_eos_table_rx.h
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action fix_langevin_kokkos.cpp
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@ -0,0 +1,168 @@
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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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/* ----------------------------------------------------------------------
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Contributing authors: Stefan Paquay & Matthew Peterson (Brandeis University)
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------------------------------------------------------------------------- */
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#include "atom_masks.h"
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#include "atom_kokkos.h"
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#include "comm.h"
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#include "error.h"
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#include "fix_enforce2d_kokkos.h"
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using namespace LAMMPS_NS;
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template <class DeviceType>
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FixEnforce2DKokkos<DeviceType>::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixEnforce2D(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 = V_MASK | F_MASK | OMEGA_MASK | MASK_MASK
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| TORQUE_MASK | ANGMOM_MASK;
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datamask_modify = V_MASK | F_MASK | OMEGA_MASK
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| TORQUE_MASK | ANGMOM_MASK;
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}
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template <class DeviceType>
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void FixEnforce2DKokkos<DeviceType>::setup(int vflag)
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{
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post_force(vflag);
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}
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template <class DeviceType>
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void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
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{
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atomKK->sync(execution_space,datamask_read);
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v = atomKK->k_v.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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if( atomKK->omega_flag )
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omega = atomKK->k_omega.view<DeviceType>();
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if( atomKK->angmom_flag )
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angmom = atomKK->k_angmom.view<DeviceType>();
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if( atomKK->torque_flag )
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torque = atomKK->k_torque.view<DeviceType>();
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mask = atomKK->k_mask.view<DeviceType>();
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int nlocal = atomKK->nlocal;
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if (igroup == atomKK->firstgroup) nlocal = atomKK->nfirst;
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int flag_mask = 0;
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if( atomKK->omega_flag ) flag_mask |= 1;
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if( atomKK->angmom_flag ) flag_mask |= 2;
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if( atomKK->torque_flag ) flag_mask |= 4;
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copymode = 1;
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switch( flag_mask ){
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case 0:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,0> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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case 1:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,0> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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case 2:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,0> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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case 3:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,0> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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case 4:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,0,0,1> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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case 5:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,1,0,1> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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case 6:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,0,1,1> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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case 7:{
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FixEnforce2DKokkosPostForceFunctor<DeviceType,1,1,1> functor(this);
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Kokkos::parallel_for(nlocal,functor);
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break;
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}
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default:
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error->all(FLERR, "Flag in fix_enforce2d_kokkos outside of what it should be");
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}
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copymode = 0;
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atomKK->modified(execution_space,datamask_modify);
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for (int m = 0; m < nfixlist; m++) {
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atomKK->sync(flist[m]->execution_space,flist[m]->datamask_read);
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flist[m]->enforce2d();
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atomKK->modified(flist[m]->execution_space,flist[m]->datamask_modify);
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}
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}
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template <class DeviceType>
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template <int omega_flag, int angmom_flag, int torque_flag>
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void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
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{
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if (mask[i] & groupbit){
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v(i,2) = 0.0;
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f(i,2) = 0.0;
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if(omega_flag){
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omega(i,0) = 0.0;
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omega(i,1) = 0.0;
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}
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if(angmom_flag){
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angmom(i,0) = 0.0;
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angmom(i,1) = 0.0;
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}
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if(torque_flag){
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torque(i,0) = 0.0;
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torque(i,1) = 0.0;
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}
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}
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}
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namespace LAMMPS_NS {
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template class FixEnforce2DKokkos<LMPDeviceType>;
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#ifdef KOKKOS_HAVE_CUDA
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template class FixEnforce2DKokkos<LMPHostType>;
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#endif
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}
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@ -0,0 +1,84 @@
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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(enforce2d/kk,FixEnforce2DKokkos<LMPDeviceType>)
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FixStyle(enforce2d/kk/device,FixEnforce2DKokkos<LMPDeviceType>)
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FixStyle(enforce2d/kk/host,FixEnforce2DKokkos<LMPHostType>)
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#else
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#ifndef LMP_FIX_ENFORCE2D_KOKKOS_H
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#define LMP_FIX_ENFORCE2D_KOKKOS_H
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#include "fix_enforce2d.h"
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#include "kokkos_type.h"
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namespace LAMMPS_NS {
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template<class DeviceType>
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class FixEnforce2DKokkos : public FixEnforce2D {
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public:
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FixEnforce2DKokkos(class LAMMPS *, int, char **);
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// ~FixEnforce2DKokkos() {}
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void setup(int);
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void post_force(int);
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template <int omega_flag, int angmom_flag, int torque_flag>
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KOKKOS_INLINE_FUNCTION
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void post_force_item(const int i) const;
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// void min_setup(int); Kokkos does not support minimization (yet)
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// void min_post_force(int); Kokkos does not support minimization (yet)
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// void post_force_respa(int, int, int); No RRESPA support yet.
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private:
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typename ArrayTypes<DeviceType>::t_v_array v;
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typename ArrayTypes<DeviceType>::t_f_array f;
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typename ArrayTypes<DeviceType>::t_v_array omega;
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typename ArrayTypes<DeviceType>::t_v_array angmom;
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typename ArrayTypes<DeviceType>::t_f_array torque;
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typename ArrayTypes<DeviceType>::t_int_1d mask;
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};
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template <class DeviceType, int omega_flag, int angmom_flag, int torque_flag>
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struct FixEnforce2DKokkosPostForceFunctor {
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typedef DeviceType device_type;
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FixEnforce2DKokkos<DeviceType> c;
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FixEnforce2DKokkosPostForceFunctor(FixEnforce2DKokkos<DeviceType>* c_ptr):
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c(*c_ptr) {};
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KOKKOS_INLINE_FUNCTION
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void operator()(const int i) const {
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c.template post_force_item <omega_flag, angmom_flag, torque_flag>(i);
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}
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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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E: Flag in fix_enforce2d_kokkos outside of what it should be
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LAMMPS developer-only error.
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*/
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@ -38,6 +38,8 @@ FixEnforce2D::FixEnforce2D(LAMMPS *lmp, int narg, char **arg) :
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FixEnforce2D::~FixEnforce2D()
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{
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if (copymode) return;
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delete [] flist;
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}
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@ -36,7 +36,7 @@ class FixEnforce2D : public Fix {
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void post_force_respa(int, int, int);
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void min_post_force(int);
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private:
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protected:
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int nfixlist;
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class Fix **flist;
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};
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