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