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first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC

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This commit is contained in:
Axel Kohlmeyer
2017-05-24 00:19:36 -04:00
parent 2225fce94e
commit bb890941ca
8 changed files with 231 additions and 58 deletions
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8
src/USER-REAXC/pair_reaxc.cpp
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@ -211,6 +211,9 @@ void PairReaxC::settings(int narg, char **arg)
control->thb_cutsq = 0.00001;
control->bg_cut = 0.3;
// Initialize for when omp style included
control->nthreads = 1;
out_control->write_steps = 0;
out_control->traj_method = 0;
strcpy( out_control->traj_title, "default_title" );
@ -256,7 +259,7 @@ void PairReaxC::settings(int narg, char **arg)
system->safezone = force->numeric(FLERR,arg[iarg+1]);
if (system->safezone < 0.0)
error->all(FLERR,"Illegal pair_style reax/c safezone command");
system->saferzone = system->safezone*1.2;
system->saferzone = system->safezone*1.2 + 0.2;
iarg += 2;
} else if (strcmp(arg[iarg],"mincap") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal pair_style reax/c command");
@ -457,6 +460,9 @@ void PairReaxC::setup( )
ReAllocate( system, control, data, workspace, &lists, mpi_data );
}
bigint local_ngroup = list->inum;
MPI_Allreduce( &local_ngroup, &ngroup, 1, MPI_LMP_BIGINT, MPI_SUM, world );
}
/* ---------------------------------------------------------------------- */