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lammps/src/KOKKOS/fix_dpd_energy_kokkos.cpp
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fix_dpd_energy_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 <stdio.h>
#include <string.h>
#include "fix_dpd_energy_kokkos.h"
#include "atom_masks.h"
#include "atom_kokkos.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "modify.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
template <typename DeviceType>
FixDPDenergyKokkos<DeviceType>::FixDPDenergyKokkos(LAMMPS *lmp, int narg, char **arg) :
FixDPDenergy(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
pairDPDEKK = dynamic_cast<decltype(pairDPDEKK)>(pairDPDE);
if (!pairDPDEKK)
error->all(FLERR,"Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk");
}
/* ---------------------------------------------------------------------- */
template <typename DeviceType>
void FixDPDenergyKokkos<DeviceType>::take_half_step()
{
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
using AT = ArrayTypes<DeviceType>;
atomKK->sync(execution_space, UCOND_MASK);
typename AT::t_efloat_1d uCond = atomKK->k_uCond.view<DeviceType>();
atomKK->sync(execution_space, UMECH_MASK);
typename AT::t_efloat_1d uMech = atomKK->k_uMech.view<DeviceType>();
pairDPDEKK->k_duCond.template sync<DeviceType>();
typename AT::t_efloat_1d_const duCond = pairDPDEKK->k_duCond.template view<DeviceType>();
pairDPDEKK->k_duMech.template sync<DeviceType>();
typename AT::t_efloat_1d_const duMech = pairDPDEKK->k_duMech.template view<DeviceType>();
auto dt = update->dt;
Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) {
uCond(i) += 0.5*dt*duCond(i);
uMech(i) += 0.5*dt*duMech(i);
});
atomKK->modified(execution_space, UCOND_MASK);
atomKK->modified(execution_space, UMECH_MASK);
}
/* ---------------------------------------------------------------------- */
template <typename DeviceType>
void FixDPDenergyKokkos<DeviceType>::initial_integrate(int)
{
take_half_step();
}
/* ---------------------------------------------------------------------- */
template <typename DeviceType>
void FixDPDenergyKokkos<DeviceType>::final_integrate()
{
take_half_step();
}
namespace LAMMPS_NS {
template class FixDPDenergyKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class FixDPDenergyKokkos<LMPHostType>;
#endif
}
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