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lammps/src/KOKKOS/neigh_list_kokkos.cpp
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neigh_list_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 "neigh_list_kokkos.h"
#include "atom.h"
#include "memory.h"
using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI};
/* ---------------------------------------------------------------------- */
template<class Device>
void NeighListKokkos<Device>::clean_copy()
{
ilist = NULL;
numneigh = NULL;
firstneigh = NULL;
firstdouble = NULL;
dnum = 0;
iskip = NULL;
ijskip = NULL;
ipage = NULL;
dpage = NULL;
maxatoms = 0;
}
/* ---------------------------------------------------------------------- */
template<class Device>
void NeighListKokkos<Device>::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<Device>();
d_numneigh =
typename ArrayTypes<Device>::t_int_1d("neighlist:numneigh",maxatoms);
d_neighbors =
typename ArrayTypes<Device>::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<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class NeighListKokkos<LMPHostType>;
#endif
}
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