From bcb6e1be4fd272f3ea4d0be0b56b6976b3a5b8de Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Apr 2019 09:45:19 -0400 Subject: [PATCH] disable fdotr for virial also for regular pair style reax/c --- src/USER-OMP/pair_reaxc_omp.cpp | 2 +- src/USER-REAXC/pair_reaxc.cpp | 3 ++- 2 files changed, 3 insertions(+), 2 deletions(-) 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