diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp old mode 100644 new mode 100755 index 3098a1bd67..c4ffbea4fc --- a/src/USER-REACTION/fix_bond_react.cpp +++ b/src/USER-REACTION/fix_bond_react.cpp @@ -1031,23 +1031,28 @@ void FixBondReact::post_integrate() if (finalpartner[i] == 0) continue; j = atom->map(finalpartner[i]); - // if (j < 0 || tag[i] < tag[j]) { - if (tag[i] < tag[j]) { //atom->map(std::min(tag[i],tag[j])) <= nlocal && - if (nattempt[rxnID] == maxattempt) { + if (tag[i] < tag[j]) { + if (nattempt[rxnID] > maxattempt-2) { maxattempt += DELTA; - // third column of 'attempt': bond/react integer ID + // third dim of 'attempt': bond/react integer ID memory->grow(attempt,maxattempt,2,nreacts,"bond/react:attempt"); } // to ensure types remain in same order - // unnecessary now taken from reaction map file if (iatomtype[rxnID] == type[i]) { attempt[nattempt[rxnID]][0][rxnID] = tag[i]; attempt[nattempt[rxnID]][1][rxnID] = finalpartner[i]; + nattempt[rxnID]++; + // add another attempt if initiator atoms are same type + if (iatomtype[rxnID] == jatomtype[rxnID]) { + attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i]; + attempt[nattempt[rxnID]][1][rxnID] = tag[i]; + nattempt[rxnID]++; + } } else { attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i]; attempt[nattempt[rxnID]][1][rxnID] = tag[i]; + nattempt[rxnID]++; } - nattempt[rxnID]++; } } } diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h old mode 100644 new mode 100755