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for atom style template number of bonds does not depend on newton_bond

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Axel Kohlmeyer 2021-03-30 15:33:11 -04:00
parent 8f5d11c0c5
commit 2e86cb4176
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1 changed files with 1 additions and 8 deletions
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9
src/read_data.cpp
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@ -793,7 +793,7 @@ void ReadData::command(int narg, char **arg)
special.build(); special.build();
} }
// for atom style template systems, count total bonds,angles,etc // for atom style template just count total bonds, etc. from template(s)
if (atom->molecular == Atom::TEMPLATE) { if (atom->molecular == Atom::TEMPLATE) {
Molecule **onemols = atom->avec->onemols; Molecule **onemols = atom->avec->onemols;
@ -821,13 +821,6 @@ void ReadData::command(int narg, char **arg)
MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (!force->newton_bond) {
atom->nbonds /= 2;
atom->nangles /= 3;
atom->ndihedrals /= 4;
atom->nimpropers /= 4;
}
if (me == 0) { if (me == 0) {
std::string mesg; std::string mesg;