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Merge pull request #1082 from jrgissing/bond/react-competing-reactions

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Bond/react: treatment of simultaneous competing reactions
This commit is contained in:
Steve Plimpton
2018-08-29 07:49:25 -06:00
committed by GitHub
parent a8f1fe8f96 b05aa62c49
commit ed61ed5b56
1 changed files with 7 additions and 7 deletions
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14
src/USER-MISC/fix_bond_react.cpp
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@ -1861,13 +1861,13 @@ void FixBondReact::glove_ghostcheck()
// noteworthy: it's only relevant for parallel
// here we add glove to either local_mega_glove or ghostly_mega_glove
int ghostly = 0;
for (int i = 0; i < onemol->natoms; i++) {
if (atom->map(glove[i][1]) >= atom->nlocal) {
ghostly = 1;
break;
}
}
int ghostly = 1;
//for (int i = 0; i < onemol->natoms; i++) {
// if (atom->map(glove[i][1]) >= atom->nlocal) {
// ghostly = 1;
// break;
// }
//}
if (ghostly == 1) {
ghostly_mega_glove[0][ghostly_num_mega] = rxnID;