127 lines
3.7 KiB
C++
127 lines
3.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Stan Moore (Sandia)
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------------------------------------------------------------------------- */
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#include <cstdlib>
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#include <cstring>
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#include "fix_ave_atom.h"
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#include "fix_reaxc_bonds_kokkos.h"
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#include "atom.h"
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#include "update.h"
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#include "pair_reaxc_kokkos.h"
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#include "modify.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "comm.h"
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#include "force.h"
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#include "compute.h"
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#include "input.h"
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#include "variable.h"
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#include "memory_kokkos.h"
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#include "error.h"
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#include "reaxc_list.h"
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#include "reaxc_types.h"
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#include "reaxc_defs.h"
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#include "atom_masks.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixReaxCBondsKokkos::FixReaxCBondsKokkos(LAMMPS *lmp, int narg, char **arg) :
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FixReaxCBonds(lmp, narg, arg)
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{
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kokkosable = 1;
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atomKK = (AtomKokkos *) atom;
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datamask_read = EMPTY_MASK;
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datamask_modify = EMPTY_MASK;
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}
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/* ---------------------------------------------------------------------- */
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FixReaxCBondsKokkos::~FixReaxCBondsKokkos()
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{
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxCBondsKokkos::init()
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{
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Pair *pair_kk = force->pair_match("reax/c/kk",0);
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if (pair_kk == NULL) error->all(FLERR,"Cannot use fix reax/c/bonds without "
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"pair_style reax/c/kk");
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FixReaxCBonds::init();
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}
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/* ---------------------------------------------------------------------- */
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void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
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{
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int nbuf_local;
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int nlocal_max, numbonds, numbonds_max;
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double *buf;
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DAT::tdual_ffloat_1d k_buf;
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int nlocal = atom->nlocal;
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int nlocal_tot = static_cast<int> (atom->natoms);
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numbonds = 0;
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if (reaxc->execution_space == Device)
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((PairReaxCKokkos<LMPDeviceType>*) reaxc)->FindBond(numbonds);
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else
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((PairReaxCKokkos<LMPHostType>*) reaxc)->FindBond(numbonds);
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// allocate a temporary buffer for the snapshot info
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MPI_Allreduce(&numbonds,&numbonds_max,1,MPI_INT,MPI_MAX,world);
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MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world);
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nbuf = 1+(numbonds_max*2+10)*nlocal_max;
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memoryKK->create_kokkos(k_buf,buf,nbuf,"reax/c/bonds:buf");
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// Pass information to buffer
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if (reaxc->execution_space == Device)
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((PairReaxCKokkos<LMPDeviceType>*) reaxc)->PackBondBuffer(k_buf,nbuf_local);
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else
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((PairReaxCKokkos<LMPHostType>*) reaxc)->PackBondBuffer(k_buf,nbuf_local);
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buf[0] = nlocal;
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// Receive information from buffer for output
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RecvBuffer(buf, nbuf, nbuf_local, nlocal_tot, numbonds_max);
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memoryKK->destroy_kokkos(k_buf,buf);
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}
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/* ---------------------------------------------------------------------- */
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double FixReaxCBondsKokkos::memory_usage()
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{
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double bytes;
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bytes = nbuf*sizeof(double);
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// These are accounted for in PairReaxCKokkos:
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//bytes += nmax*sizeof(int);
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//bytes += 1.0*nmax*MAXREAXBOND*sizeof(double);
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//bytes += 1.0*nmax*MAXREAXBOND*sizeof(int);
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return bytes;
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}
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