don't update per-atom pair data if not available

2020-09-15 10:12:07 -04:00
parent 238730b13d
commit 2794108837
1 changed files with 1 additions and 1 deletions
--- a/src/USER-OMP/thr_omp.cpp
+++ b/src/USER-OMP/thr_omp.cpp
@ -485,7 +485,7 @@ void ThrOMP::e_tally_thr(Pair * const pair, const int i, const int j,
      }
    }
  }
-  if (pair->eflag_atom) {
+  if (pair->eflag_atom && thr->eatom_pair) {
    const double epairhalf = 0.5 * (evdwl + ecoul);
    if (newton_pair || i < nlocal) thr->eatom_pair[i] += epairhalf;
    if (newton_pair || j < nlocal) thr->eatom_pair[j] += epairhalf;