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fix parallel programming bug in interlayer pair styles

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This commit is contained in:
Axel Kohlmeyer
2021-08-24 10:28:57 -04:00
parent 3bce886ab7
commit 1c7cc42846
2 changed files with 17 additions and 18 deletions
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17
src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
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@ -339,16 +339,15 @@ void PairKolmogorovCrespiZ::read_file(char *filename)
nparams++; nparams++;
if (nparams >= pow(atom->ntypes, 3)) break; if (nparams >= pow(atom->ntypes, 3)) break;
} }
MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
if (comm->me != 0) {
params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
}
MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
} }
MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
if (comm->me != 0) {
params = (Param *) memory->srealloc(params, maxparam * sizeof(Param), "pair:params");
}
MPI_Bcast(params, maxparam * sizeof(Param), MPI_BYTE, 0, world);
memory->destroy(elem2param); memory->destroy(elem2param);
memory->create(elem2param, nelements, nelements, "pair:elem2param"); memory->create(elem2param, nelements, nelements, "pair:elem2param");

18
src/INTERLAYER/pair_lebedeva_z.cpp
View File

@ -336,17 +336,17 @@ void PairLebedevaZ::read_file(char *filename)
nparams++; nparams++;
if (nparams >= pow(atom->ntypes,3)) break; if (nparams >= pow(atom->ntypes,3)) break;
} }
MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
if (comm->me != 0) {
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
}
MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
} }
MPI_Bcast(&nparams, 1, MPI_INT, 0, world);
MPI_Bcast(&maxparam, 1, MPI_INT, 0, world);
if (comm->me != 0) {
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params");
}
MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world);
memory->destroy(elem2param); memory->destroy(elem2param);
memory->create(elem2param,nelements,nelements,"pair:elem2param"); memory->create(elem2param,nelements,nelements,"pair:elem2param");
for (int i = 0; i < nelements; i++) { for (int i = 0; i < nelements; i++) {