129 lines
3.9 KiB
C++
129 lines
3.9 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 "npair_copy_kokkos.h"
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#include "neigh_list_kokkos.h"
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#include "my_page.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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NPairCopyKokkos<DeviceType>::NPairCopyKokkos(LAMMPS *lmp) : NPair(lmp) {}
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/* ----------------------------------------------------------------------
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create list which is simply a copy of parent list
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void NPairCopyKokkos<DeviceType>::build(NeighList *list)
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{
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NeighList *listcopy = list->listcopy;
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if (list->kokkos) {
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if (!listcopy->kokkos)
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error->all(FLERR,"Cannot copy non-Kokkos neighbor list to Kokkos neighbor list");
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copy_to_kokkos(list);
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} else {
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if (!listcopy->kokkos)
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error->all(FLERR,"Missing Kokkos neighbor list for copy");
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copy_to_cpu(list);
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}
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void NPairCopyKokkos<DeviceType>::copy_to_kokkos(NeighList *list)
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{
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NeighList *listcopy = list->listcopy;
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list->inum = listcopy->inum;
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list->gnum = listcopy->gnum;
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list->ilist = listcopy->ilist;
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list->numneigh = listcopy->numneigh;
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list->ipage = listcopy->ipage;
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NeighListKokkos<DeviceType>* list_kk = (NeighListKokkos<DeviceType>*) list;
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NeighListKokkos<DeviceType>* listcopy_kk = (NeighListKokkos<DeviceType>*) list->listcopy;
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list_kk->d_ilist = listcopy_kk->d_ilist;
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list_kk->d_numneigh = listcopy_kk->d_numneigh;
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list_kk->d_neighbors = listcopy_kk->d_neighbors;
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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void NPairCopyKokkos<DeviceType>::copy_to_cpu(NeighList *list)
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{
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NeighList *listcopy = list->listcopy;
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NeighListKokkos<DeviceType>* listcopy_kk = (NeighListKokkos<DeviceType>*) listcopy;
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listcopy_kk->k_ilist.template sync<LMPHostType>();
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listcopy_kk->k_numneigh.template sync<LMPHostType>();
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listcopy_kk->k_neighbors.template sync<LMPHostType>();
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int inum = listcopy->inum;
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int gnum = listcopy->gnum;
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int inum_all = inum;
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if (list->ghost) inum_all += gnum;
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auto h_ilist = listcopy_kk->k_ilist.h_view;
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auto h_numneigh = listcopy_kk->k_numneigh.h_view;
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auto h_neighbors = listcopy_kk->k_neighbors.h_view;
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list->inum = inum;
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list->gnum = gnum;
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auto ilist = list->ilist;
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auto numneigh = list->numneigh;
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// Kokkos neighbor data is stored differently than regular CPU,
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// must copy element by element
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int *neighptr;
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int **firstneigh = list->firstneigh;
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MyPage<int> *ipage = list->ipage;
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ipage->reset();
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for (int ii = 0; ii < inum_all; ii++) {
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neighptr = ipage->vget();
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const int i = h_ilist[ii];
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ilist[ii] = i;
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// loop over Kokkos neighbor list
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const int jnum = h_numneigh[i];
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numneigh[i] = jnum;
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for (int jj = 0; jj < jnum; jj++) {
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const int joriginal = h_neighbors(i,jj);
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neighptr[jj] = joriginal;
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}
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firstneigh[i] = neighptr;
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ipage->vgot(jnum);
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if (ipage->status())
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error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
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}
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}
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namespace LAMMPS_NS {
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template class NPairCopyKokkos<LMPDeviceType>;
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#ifdef KOKKOS_ENABLE_CUDA
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template class NPairCopyKokkos<LMPHostType>;
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#endif
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}
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