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fix_reaxc_species_omp.cpp
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Thu, Jul 17, 18:55

fix_reaxc_species_omp.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 authors: Ray Shan (Sandia, tnshan@sandia.gov)
Oleg Sergeev (VNIIA, sergeev@vniia.ru)
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "stdlib.h"
#include "math.h"
#include "atom.h"
#include "string.h"
#include "fix_ave_atom.h"
#include "fix_reaxc_species_omp.h"
#include "domain.h"
#include "update.h"
#include "pair_reaxc_omp.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"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixReaxCSpeciesOMP::FixReaxCSpeciesOMP(LAMMPS *lmp, int narg, char **arg) :
FixReaxCSpecies(lmp, narg, arg)
{
}
/* ---------------------------------------------------------------------- */
void FixReaxCSpeciesOMP::init()
{
if (atom->tag_enable == 0)
error->all(FLERR,"Cannot use fix reax/c/species unless atoms have IDs");
reaxc = (PairReaxCOMP *) force->pair_match("reax/c/omp",1);
if (reaxc == NULL) error->all(FLERR,"Cannot use fix reax/c/species/omp without "
"pair_style reax/c/omp");
reaxc->fixspecies_flag = 1;
nvalid = update->ntimestep+nfreq;
// check if this fix has been called twice
int count = 0;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"reax/c/species/omp") == 0) count++;
if (count > 1 && comm->me == 0)
error->warning(FLERR,"More than one fix reax/c/species");
if (!setupflag) {
// create a compute to store properties
create_compute();
// create a fix to point to fix_ave_atom for averaging stored properties
create_fix();
setupflag = 1;
}
}

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