diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp index 99f7510a49..b9f4f6c838 100644 --- a/src/REAXFF/pair_reaxff.cpp +++ b/src/REAXFF/pair_reaxff.cpp @@ -694,24 +694,28 @@ void *PairReaxFF::extract(const char *str, int &dim) { dim = 1; if (strcmp(str,"chi") == 0 && chi) { + chi[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) chi[i] = api->system->reax_param.sbp[map[i]].chi; else chi[i] = 0.0; return (void *) chi; } if (strcmp(str,"eta") == 0 && eta) { + eta[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) eta[i] = api->system->reax_param.sbp[map[i]].eta; else eta[i] = 0.0; return (void *) eta; } if (strcmp(str,"gamma") == 0 && gamma) { + gamma[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) gamma[i] = api->system->reax_param.sbp[map[i]].gamma; else gamma[i] = 0.0; return (void *) gamma; } if (strcmp(str,"bcut_acks2") == 0 && bcut_acks2) { + bcut_acks2[0] = 0.0; for (int i = 1; i <= atom->ntypes; i++) if (map[i] >= 0) bcut_acks2[i] = api->system->reax_param.sbp[map[i]].bcut_acks2; else bcut_acks2[i] = 0.0;