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fix_setforce_kokkos.cpp
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Sat, May 25, 19:37

fix_setforce_kokkos.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include <string.h>
#include <stdlib.h>
#include "fix_setforce_kokkos.h"
#include "atom_kokkos.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "region.h"
#include "respa.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "force.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{NONE,CONSTANT,EQUAL,ATOM};
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixSetForceKokkos<DeviceType>::FixSetForceKokkos(LAMMPS *lmp, int narg, char **arg) :
FixSetForce(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
memory->destroy(sforce);
memory->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixSetForceKokkos<DeviceType>::~FixSetForceKokkos()
{
if (copymode) return;
memory->destroy_kokkos(k_sforce,sforce);
sforce = NULL;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixSetForceKokkos<DeviceType>::init()
{
FixSetForce::init();
if (strstr(update->integrate_style,"respa"))
error->all(FLERR,"Cannot (yet) use respa with Kokkos");
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixSetForceKokkos<DeviceType>::post_force(int vflag)
{
atomKK->sync(execution_space, X_MASK | F_MASK | MASK_MASK);
x = atomKK->k_x.view<DeviceType>();
f = atomKK->k_f.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atom->nlocal;
// update region if necessary
region = NULL;
if (iregion >= 0) {
region = domain->regions[iregion];
region->prematch();
d_match = DAT::t_int_1d("setforce:d_match",nlocal);
region->match_all_kokkos(groupbit,d_match);
}
// reallocate sforce array if necessary
if (varflag == ATOM && atom->nmax > maxatom) {
maxatom = atom->nmax;
memory->destroy_kokkos(k_sforce,sforce);
memory->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
}
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
double_3 foriginal_kk;
force_flag = 0;
if (varflag == CONSTANT) {
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixSetForceConstant>(0,nlocal),*this,foriginal_kk);
DeviceType::fence();
copymode = 0;
// variable force, wrap with clear/add
} else {
atomKK->sync(Host,ALL_MASK); // this can be removed when variable class is ported to Kokkos
modify->clearstep_compute();
if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
else if (xstyle == ATOM)
input->variable->compute_atom(xvar,igroup,&sforce[0][0],3,0);
if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
else if (ystyle == ATOM)
input->variable->compute_atom(yvar,igroup,&sforce[0][1],3,0);
if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
else if (zstyle == ATOM)
input->variable->compute_atom(zvar,igroup,&sforce[0][2],3,0);
modify->addstep_compute(update->ntimestep + 1);
if (varflag == ATOM) { // this can be removed when variable class is ported to Kokkos
k_sforce.modify<LMPHostType>();
k_sforce.sync<DeviceType>();
}
copymode = 1;
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagFixSetForceNonConstant>(0,nlocal),*this,foriginal_kk);
DeviceType::fence();
copymode = 0;
}
atomKK->modified(execution_space, F_MASK);
foriginal[0] = foriginal_kk.d0;
foriginal[1] = foriginal_kk.d1;
foriginal[2] = foriginal_kk.d2;
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixSetForceKokkos<DeviceType>::operator()(TagFixSetForceConstant, const int &i, double_3& foriginal_kk) const {
if (mask[i] & groupbit) {
if (region && !d_match[i]) return;
foriginal_kk.d0 += f(i,0);
foriginal_kk.d1 += f(i,1);
foriginal_kk.d2 += f(i,2);
if (xstyle) f(i,0) = xvalue;
if (ystyle) f(i,1) = yvalue;
if (zstyle) f(i,2) = zvalue;
}
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixSetForceKokkos<DeviceType>::operator()(TagFixSetForceNonConstant, const int &i, double_3& foriginal_kk) const {
if (mask[i] & groupbit) {
if (region && !d_match[i]) return;
foriginal_kk.d0 += f(i,0);
foriginal_kk.d1 += f(i,1);
foriginal_kk.d2 += f(i,2);
if (xstyle == ATOM) f(i,0) = d_sforce(i,0);
else if (xstyle) f(i,0) = xvalue;
if (ystyle == ATOM) f(i,1) = d_sforce(i,1);
else if (ystyle) f(i,1) = yvalue;
if (zstyle == ATOM) f(i,2) = d_sforce(i,2);
else if (zstyle) f(i,2) = zvalue;
}
}
namespace LAMMPS_NS {
template class FixSetForceKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixSetForceKokkos<LMPHostType>;
#endif
}

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