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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;
maxstencil = 0;
ghostflag = 0;
maxstencil_multi = 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;
d_ilist =
typename ArrayTypes<Device>::t_int_1d("neighlist:ilist",maxatoms);
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");
}
/* ---------------------------------------------------------------------- */
template<class Device>
void NeighListKokkos<Device>::stencil_allocate(int smax, int style)
{
int i;
if (style == BIN) {
if (smax > maxstencil) {
maxstencil = smax;
d_stencil =
memory->create_kokkos(d_stencil,h_stencil,stencil,maxstencil,
"neighlist:stencil");
if (ghostflag) {
memory->create_kokkos(d_stencilxyz,h_stencilxyz,stencilxyz,maxstencil,
3,"neighlist:stencilxyz");
}
}
} else {
int n = atom->ntypes;
if (maxstencil_multi == 0) {
nstencil_multi = new int[n+1];
stencil_multi = new int*[n+1];
distsq_multi = new double*[n+1];
for (i = 1; i <= n; i++) {
nstencil_multi[i] = 0;
stencil_multi[i] = NULL;
distsq_multi[i] = NULL;
}
}
if (smax > maxstencil_multi) {
maxstencil_multi = smax;
for (i = 1; i <= n; i++) {
memory->destroy(stencil_multi[i]);
memory->destroy(distsq_multi[i]);
memory->create(stencil_multi[i],maxstencil_multi,
"neighlist:stencil_multi");
memory->create(distsq_multi[i],maxstencil_multi,
"neighlist:distsq_multi");
}
}
}
}
namespace LAMMPS_NS {
template class NeighListKokkos<LMPDeviceType>;
#ifdef KOKKOS_HAVE_CUDA
template class NeighListKokkos<LMPHostType>;
#endif
}
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