104 lines
3.0 KiB
C++
104 lines
3.0 KiB
C++
// clang-format off
|
|
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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 "fix_wall_reflect_kokkos.h"
|
|
|
|
#include "atom_kokkos.h"
|
|
#include "atom_masks.h"
|
|
#include "input.h"
|
|
#include "modify.h"
|
|
#include "update.h"
|
|
#include "variable.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
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 LMP_KOKKOS_GPU
|
|
template class FixWallReflectKokkos<LMPHostType>;
|
|
#endif
|
|
}
|
|
|