Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/src/KOKKOS/neighbor_kokkos.cpp
3545d44d0d16lammps-icms

Last Change
Raw File

neighbor_kokkos.cpp
View Options

;/* ----------------------------------------------------------------------
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 "neighbor_kokkos.h"
#include "atom.h"
#include "pair.h"
#include "neigh_request.h"
#include "memory.h"
using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI}; // also in neigh_list.cpp
/* ---------------------------------------------------------------------- */
NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp)
{
atoms_per_bin = 16;
nlist_host = 0;
lists_host = NULL;
pair_build_host = NULL;
stencil_create_host = NULL;
nlist_device = 0;
lists_device = NULL;
pair_build_device = NULL;
stencil_create_device = NULL;
}
/* ---------------------------------------------------------------------- */
NeighborKokkos::~NeighborKokkos()
{
memory->destroy_kokkos(k_cutneighsq,cutneighsq);
cutneighsq = NULL;
for (int i = 0; i < nlist_host; i++) delete lists_host[i];
delete [] lists_host;
for (int i = 0; i < nlist_device; i++) delete lists_device[i];
delete [] lists_device;
delete [] pair_build_device;
delete [] pair_build_host;
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::init()
{
atomKK = (AtomKokkos *) atom;
Neighbor::init();
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::init_cutneighsq_kokkos(int n)
{
memory->create_kokkos(k_cutneighsq,cutneighsq,n+1,n+1,"neigh:cutneighsq");
k_cutneighsq.modify<LMPHostType>();
}
/* ---------------------------------------------------------------------- */
int NeighborKokkos::init_lists_kokkos()
{
int i;
for (i = 0; i < nlist_host; i++) delete lists_host[i];
delete [] lists_host;
delete [] pair_build_host;
delete [] stencil_create_host;
nlist_host = 0;
for (i = 0; i < nlist_device; i++) delete lists_device[i];
delete [] lists_device;
delete [] pair_build_device;
delete [] stencil_create_device;
nlist_device = 0;
nlist = 0;
for (i = 0; i < nrequest; i++) {
if (requests[i]->kokkos_device) nlist_device++;
else if (requests[i]->kokkos_host) nlist_host++;
else nlist++;
}
lists_host = new NeighListKokkos<LMPHostType>*[nrequest];
pair_build_host = new PairPtrHost[nrequest];
stencil_create_host = new StencilPtrHost[nrequest];
for (i = 0; i < nrequest; i++) {
lists_host[i] = NULL;
pair_build_host[i] = NULL;
stencil_create_host[i] = NULL;
}
for (i = 0; i < nrequest; i++) {
if (!requests[i]->kokkos_host) continue;
lists_host[i] = new NeighListKokkos<LMPHostType>(lmp);
lists_host[i]->index = i;
lists_host[i]->dnum = requests[i]->dnum;
if (requests[i]->pair) {
Pair *pair = (Pair *) requests[i]->requestor;
pair->init_list(requests[i]->id,lists_host[i]);
}
}
lists_device = new NeighListKokkos<LMPDeviceType>*[nrequest];
pair_build_device = new PairPtrDevice[nrequest];
stencil_create_device = new StencilPtrDevice[nrequest];
for (i = 0; i < nrequest; i++) {
lists_device[i] = NULL;
pair_build_device[i] = NULL;
stencil_create_device[i] = NULL;
}
for (i = 0; i < nrequest; i++) {
if (!requests[i]->kokkos_device) continue;
lists_device[i] = new NeighListKokkos<LMPDeviceType>(lmp);
lists_device[i]->index = i;
lists_device[i]->dnum = requests[i]->dnum;
if (requests[i]->pair) {
Pair *pair = (Pair *) requests[i]->requestor;
pair->init_list(requests[i]->id,lists_device[i]);
}
}
// return # of non-Kokkos lists
return nlist;
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::init_list_flags1_kokkos(int i)
{
if (lists_host[i]) {
lists_host[i]->buildflag = 1;
if (pair_build_host[i] == NULL) lists_host[i]->buildflag = 0;
if (requests[i]->occasional) lists_host[i]->buildflag = 0;
lists_host[i]->growflag = 1;
if (requests[i]->copy) lists_host[i]->growflag = 0;
lists_host[i]->stencilflag = 1;
if (style == NSQ) lists_host[i]->stencilflag = 0;
if (stencil_create[i] == NULL) lists_host[i]->stencilflag = 0;
lists_host[i]->ghostflag = 0;
if (requests[i]->ghost) lists_host[i]->ghostflag = 1;
if (requests[i]->ghost && !requests[i]->occasional) anyghostlist = 1;
}
if (lists_device[i]) {
lists_device[i]->buildflag = 1;
if (pair_build_device[i] == NULL) lists_device[i]->buildflag = 0;
if (requests[i]->occasional) lists_device[i]->buildflag = 0;
lists_device[i]->growflag = 1;
if (requests[i]->copy) lists_device[i]->growflag = 0;
lists_device[i]->stencilflag = 1;
if (style == NSQ) lists_device[i]->stencilflag = 0;
if (stencil_create[i] == NULL) lists_device[i]->stencilflag = 0;
lists_device[i]->ghostflag = 0;
if (requests[i]->ghost) lists_device[i]->ghostflag = 1;
if (requests[i]->ghost && !requests[i]->occasional) anyghostlist = 1;
}
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::init_list_flags2_kokkos(int i)
{
if (lists_host[i]) {
if (lists_host[i]->buildflag) blist[nblist++] = i;
if (lists_host[i]->growflag && requests[i]->occasional == 0)
glist[nglist++] = i;
if (lists_host[i]->stencilflag && requests[i]->occasional == 0)
slist[nslist++] = i;
}
if (lists_device[i]) {
if (lists_device[i]->buildflag) blist[nblist++] = i;
if (lists_device[i]->growflag && requests[i]->occasional == 0)
glist[nglist++] = i;
if (lists_device[i]->stencilflag && requests[i]->occasional == 0)
slist[nslist++] = i;
}
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::init_list_grow_kokkos(int i)
{
if (lists_host[i]!=NULL && lists_host[i]->growflag)
lists_host[i]->grow(maxatom);
if (lists_device[i]!=NULL && lists_device[i]->growflag)
lists_device[i]->grow(maxatom);
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::choose_build(int index, NeighRequest *rq)
{
if (rq->kokkos_host != 0) {
PairPtrHost pb = NULL;
if (rq->full) pb = &NeighborKokkos::full_bin_kokkos<LMPHostType,0>;
else if (rq->half) pb = &NeighborKokkos::full_bin_kokkos<LMPHostType,1>;
pair_build_host[index] = pb;
return;
}
if (rq->kokkos_device != 0) {
PairPtrDevice pb = NULL;
if (rq->full) {
if (rq->full_cluster) pb = &NeighborKokkos::full_bin_cluster_kokkos<LMPDeviceType>;
else pb = &NeighborKokkos::full_bin_kokkos<LMPDeviceType,0>;
}
else if (rq->half) pb = &NeighborKokkos::full_bin_kokkos<LMPDeviceType,1>;
pair_build_device[index] = pb;
return;
}
Neighbor::choose_build(index,rq);
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::build_kokkos(int i)
{
if (lists_host[blist[i]])
(this->*pair_build_host[blist[i]])(lists_host[blist[i]]);
else if (lists_device[blist[i]])
(this->*pair_build_device[blist[i]])(lists_device[blist[i]]);
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::setup_bins_kokkos(int i)
{
if (lists_host[slist[i]]) {
lists_host[slist[i]]->stencil_allocate(smax,style);
(this->*stencil_create[slist[i]])(lists_host[slist[i]],sx,sy,sz);
} else if (lists_device[slist[i]]) {
lists_device[slist[i]]->stencil_allocate(smax,style);
(this->*stencil_create[slist[i]])(lists_device[slist[i]],sx,sy,sz);
}
if (i < nslist-1) return;
if (maxhead > k_bins.d_view.dimension_0()) {
k_bins = DAT::tdual_int_2d("Neighbor::d_bins",maxhead,atoms_per_bin);
k_bincount = DAT::tdual_int_1d("Neighbor::d_bincount",maxhead);
}
}
// include to trigger instantiation of templated functions
#include "neigh_full_kokkos.h"
c4science · Help