correctly exclude atoms from simultaneous competing reactions (b05aa62c) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_bond_react.cpp

+7 −7

Original line number	Diff line number	Diff line
		@@ -1862,13 +1862,13 @@ 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;