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lammps
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This commit is contained in:
mkanski 2019-04-03 18:52:14 +02:00
parent 1a105253c1
commit d7a5bf4e16
2 changed files with 3 additions and 2 deletions
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1
src/USER-REAXC/pair_reaxc.cpp
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@ -91,6 +91,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
memory->smalloc(sizeof(mpi_datatypes),"reax:mpi");
MPI_Comm_rank(world,&system->my_rank);
control->me = system->my_rank;
system->my_coords[0] = 0;
system->my_coords[1] = 0;

4
src/USER-REAXC/reaxc_init_md.cpp
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@ -91,13 +91,13 @@ void Init_Taper( control_params *control, storage *workspace )
swa = control->nonb_low;
swb = control->nonb_cut;
if (fabs( swa ) > 0.01 && control->my_rank == 0)
if (fabs( swa ) > 0.01 && control->me == 0)
control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" );
if (swb < 0) {
control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff");
}
else if( swb < 5 && control->my_rank == 0) {
else if( swb < 5 && control->me == 0) {
char errmsg[256];
snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb );
control->error_ptr->warning( FLERR, errmsg );