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fix_reaxc_bonds_kokkos.cpp
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Mon, May 27, 05:14

fix_reaxc_bonds_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Stan Moore (Sandia)
------------------------------------------------------------------------- */
#include <stdlib.h>
#include <string.h>
#include "fix_ave_atom.h"
#include "fix_reaxc_bonds_kokkos.h"
#include "atom.h"
#include "update.h"
#include "pair_reax_c_kokkos.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "comm.h"
#include "force.h"
#include "compute.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "reaxc_list.h"
#include "reaxc_types.h"
#include "reaxc_defs.h"
#include "atom_masks.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixReaxCBondsKokkos::FixReaxCBondsKokkos(LAMMPS *lmp, int narg, char **arg) :
FixReaxCBonds(lmp, narg, arg)
{
kokkosable = 1;
atomKK = (AtomKokkos *) atom;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
}
/* ---------------------------------------------------------------------- */
FixReaxCBondsKokkos::~FixReaxCBondsKokkos()
{
}
/* ---------------------------------------------------------------------- */
void FixReaxCBondsKokkos::init()
{
Pair *pair_kk = force->pair_match("reax/c/kk",1);
if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without "
"pair_style reax/c/kk");
FixReaxCBonds::init();
}
/* ---------------------------------------------------------------------- */
void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
{
int nbuf_local;
int nlocal_max, numbonds, numbonds_max;
double *buf;
DAT::tdual_ffloat_1d k_buf;
int nlocal = atom->nlocal;
int nlocal_tot = static_cast<int> (atom->natoms);
numbonds = 0;
if (reaxc->execution_space == Device)
((PairReaxCKokkos<LMPDeviceType>*) reaxc)->FindBond(numbonds);
else
((PairReaxCKokkos<LMPHostType>*) reaxc)->FindBond(numbonds);
// allocate a temporary buffer for the snapshot info
MPI_Allreduce(&numbonds,&numbonds_max,1,MPI_INT,MPI_MAX,world);
MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world);
nbuf = 1+(numbonds_max*2+10)*nlocal_max;
memory->create_kokkos(k_buf,buf,nbuf,"reax/c/bonds:buf");
// Pass information to buffer
if (reaxc->execution_space == Device)
((PairReaxCKokkos<LMPDeviceType>*) reaxc)->PackBondBuffer(k_buf,nbuf_local);
else
((PairReaxCKokkos<LMPHostType>*) reaxc)->PackBondBuffer(k_buf,nbuf_local);
buf[0] = nlocal;
// Receive information from buffer for output
RecvBuffer(buf, nbuf, nbuf_local, nlocal_tot, numbonds_max);
memory->destroy_kokkos(k_buf,buf);
}
/* ---------------------------------------------------------------------- */
double FixReaxCBondsKokkos::memory_usage()
{
double bytes;
bytes = nbuf*sizeof(double);
// These are accounted for in PairReaxCKokkos:
//bytes += nmax*sizeof(int);
//bytes += 1.0*nmax*MAXREAXBOND*sizeof(double);
//bytes += 1.0*nmax*MAXREAXBOND*sizeof(int);
return bytes;
}

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