diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index caf2dfee5..04454e53c 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -1,71 +1,62 @@ /* ---------------------------------------------------------------------- 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 "neigh_list_kokkos.h" #include "atom.h" #include "memory.h" using namespace LAMMPS_NS; enum{NSQ,BIN,MULTI}; /* ---------------------------------------------------------------------- */ template NeighListKokkos::NeighListKokkos(class LAMMPS *lmp):NeighList(lmp) { _stride = 1; maxneighs = 16; kokkos = 1; maxatoms = 0; execution_space = ExecutionSpaceFromDevice::space; }; /* ---------------------------------------------------------------------- */ template void NeighListKokkos::grow(int nmax) { // skip if this list is already long enough to store nmax atoms if (nmax <= maxatoms) return; maxatoms = nmax; k_ilist = DAT::tdual_int_1d("neighlist:ilist",maxatoms); d_ilist = k_ilist.view(); d_numneigh = typename ArrayTypes::t_int_1d("neighlist:numneigh",maxatoms); d_neighbors = typename ArrayTypes::t_neighbors_2d("neighlist:neighbors", maxatoms,maxneighs); - - memory->sfree(firstneigh); - memory->sfree(firstdouble); - - firstneigh = (int **) memory->smalloc(maxatoms*sizeof(int *), - "neighlist:firstneigh"); - if (dnum) - firstdouble = (double **) memory->smalloc(maxatoms*sizeof(double *), - "neighlist:firstdouble"); } /* ---------------------------------------------------------------------- */ namespace LAMMPS_NS { template class NeighListKokkos; #ifdef KOKKOS_HAVE_CUDA template class NeighListKokkos; #endif } diff --git a/src/KOKKOS/npair_copy_kokkos.cpp b/src/KOKKOS/npair_copy_kokkos.cpp index 6835d8c1b..870281603 100644 --- a/src/KOKKOS/npair_copy_kokkos.cpp +++ b/src/KOKKOS/npair_copy_kokkos.cpp @@ -1,62 +1,59 @@ /* ---------------------------------------------------------------------- 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 "npair_copy_kokkos.h" #include "neighbor.h" #include "neigh_list_kokkos.h" #include "atom.h" #include "atom_vec.h" #include "molecule.h" #include "domain.h" #include "my_page.h" #include "error.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ template NPairCopyKokkos::NPairCopyKokkos(LAMMPS *lmp) : NPair(lmp) {} /* ---------------------------------------------------------------------- create list which is simply a copy of parent list ------------------------------------------------------------------------- */ template void NPairCopyKokkos::build(NeighList *list) { NeighList *listcopy = list->listcopy; list->inum = listcopy->inum; list->gnum = listcopy->gnum; list->ilist = listcopy->ilist; list->numneigh = listcopy->numneigh; - list->firstneigh = listcopy->firstneigh; - list->firstdouble = listcopy->firstdouble; list->ipage = listcopy->ipage; - list->dpage = listcopy->dpage; NeighListKokkos* list_kk = (NeighListKokkos*) list; NeighListKokkos* listcopy_kk = (NeighListKokkos*) list->listcopy; list_kk->d_ilist = listcopy_kk->d_ilist; list_kk->d_numneigh = listcopy_kk->d_numneigh; list_kk->d_neighbors = listcopy_kk->d_neighbors; } namespace LAMMPS_NS { template class NPairCopyKokkos; #ifdef KOKKOS_HAVE_CUDA template class NPairCopyKokkos; #endif }