Unverified Commit 27941088 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 238730b1

src/USER-OMP/thr_omp.cpp

+1 −1
Original line number Diff line number Diff line
@@ -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;

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