diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index a7466829ce..3391925b7a 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -931,7 +931,7 @@ void PairKIM::set_lmps_flags() lmps_using_newton = (force->newton_pair == 1); // setup lmps_stripped_neigh_list for neighbors of one atom, if needed - lmps_using_molecular = (atom->molecular == 1); + lmps_using_molecular = (atom->molecular > 0); if (lmps_using_molecular) { memory->destroy(lmps_stripped_neigh_list); memory->create(lmps_stripped_neigh_list,neighbor->oneatom,