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avoid segfaults with non-template atoms when reading data files

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Axel Kohlmeyer
2020-10-26 23:02:24 -04:00
parent 8975c7e316
commit 955da06aca
1 changed files with 6 additions and 4 deletions
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10
src/read_data.cpp
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@ -796,10 +796,12 @@ void ReadData::command(int narg, char **arg)
for (int i = 0; i < nlocal; i++) {
imol = molindex[i];
iatom = molatom[i];
nbonds += onemols[imol]->num_bond[iatom];
nangles += onemols[imol]->num_angle[iatom];
ndihedrals += onemols[imol]->num_dihedral[iatom];
nimpropers += onemols[imol]->num_improper[iatom];
if (imol >=0) {
nbonds += onemols[imol]->num_bond[iatom];
nangles += onemols[imol]->num_angle[iatom];
ndihedrals += onemols[imol]->num_dihedral[iatom];
nimpropers += onemols[imol]->num_improper[iatom];
}
}
MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);