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lammps/src/KOKKOS/fix_wall_reflect_kokkos.cpp
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fix_wall_reflect_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 <stdlib.h>
#include <string.h>
#include "fix_wall_reflect_kokkos.h"
#include "atom_kokkos.h"
#include "comm.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "lattice.h"
#include "input.h"
#include "variable.h"
#include "error.h"
#include "force.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
using namespace FixConst;
enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5};
enum{NONE=0,EDGE,CONSTANT,VARIABLE};
/* ---------------------------------------------------------------------- */
template<class DeviceType>
FixWallReflectKokkos<DeviceType>::FixWallReflectKokkos(LAMMPS *lmp, int narg, char **arg) :
FixWallReflect(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | V_MASK | MASK_MASK;
datamask_modify = X_MASK | V_MASK;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
void FixWallReflectKokkos<DeviceType>::post_integrate()
{
// coord = current position of wall
// evaluate variable if necessary, wrap with clear/add
atomKK->sync(execution_space,datamask_read);
atomKK->modified(execution_space,datamask_modify);
x = atomKK->k_x.view<DeviceType>();
v = atomKK->k_v.view<DeviceType>();
mask = atomKK->k_mask.view<DeviceType>();
int nlocal = atom->nlocal;
if (varflag) modify->clearstep_compute();
for (int m = 0; m < nwall; m++) {
if (wallstyle[m] == VARIABLE) {
coord = input->variable->compute_equal(varindex[m]);
if (wallwhich[m] < YLO) coord *= xscale;
else if (wallwhich[m] < ZLO) coord *= yscale;
else coord *= zscale;
} else coord = coord0[m];
dim = wallwhich[m] / 2;
side = wallwhich[m] % 2;
copymode = 1;
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixWallReflectPostIntegrate>(0,nlocal),*this);
copymode = 0;
}
if (varflag) modify->addstep_compute(update->ntimestep + 1);
}
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void FixWallReflectKokkos<DeviceType>::operator()(TagFixWallReflectPostIntegrate, const int &i) const {
if (mask[i] & groupbit) {
if (side == 0) {
if (x(i,dim) < coord) {
x(i,dim) = coord + (coord - x(i,dim));
v(i,dim) = -v(i,dim);
}
} else {
if (x(i,dim) > coord) {
x(i,dim) = coord - (x(i,dim) - coord);
v(i,dim) = -v(i,dim);
}
}
}
}
/* ---------------------------------------------------------------------- */
namespace LAMMPS_NS {
template class FixWallReflectKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixWallReflectKokkos<LMPHostType>;
#endif
}
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