diff --git a/src/USER-OMP/pair_reaxc_omp.cpp b/src/USER-OMP/pair_reaxc_omp.cpp index f42e9be36e..90846b71f1 100644 --- a/src/USER-OMP/pair_reaxc_omp.cpp +++ b/src/USER-OMP/pair_reaxc_omp.cpp @@ -194,7 +194,7 @@ void PairReaxCOMP::compute(int eflag, int vflag) evdwl = ecoul = 0.0; ev_init(eflag,vflag); - if (vflag_global) control->virial = 1; + if (vflag_either) control->virial = 1; else control->virial = 0; system->n = atom->nlocal; // my atoms diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp index a65c738766..cb8338da72 100644 --- a/src/USER-REAXC/pair_reaxc.cpp +++ b/src/USER-REAXC/pair_reaxc.cpp @@ -73,6 +73,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp) one_coeff = 1; manybody_flag = 1; ghostneigh = 1; + no_virial_fdotr_compute = 1; system = (reax_system *) memory->smalloc(sizeof(reax_system),"reax:system"); @@ -511,7 +512,7 @@ void PairReaxC::compute(int eflag, int vflag) evdwl = ecoul = 0.0; ev_init(eflag,vflag); - if (vflag_global) control->virial = 1; + if (vflag_either) control->virial = 1; else control->virial = 0; system->n = atom->nlocal; // my atoms