From 0fbc6bebf545c2d53a2acefc14f5289bfd08b365 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Mon, 2 Jul 2018 21:48:47 -0500 Subject: [PATCH] Fix no-virial support -> LAMMPSvirial in pair_kim --- src/KIM/pair_kim.cpp | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 79ced5b9e9..ee9bac000d 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -958,9 +958,13 @@ void PairKIM::set_kim_model_has_flags() error->warning(FLERR,"KIM Model does not provide `partialForce'; " "Forces will be zero"); - if (kim_model_support_for_virial == notSupported) + if ((no_virial_fdotr_compute == 1) && + (kim_model_support_for_virial == notSupported)) + { error->warning(FLERR,"KIM Model does not provide `partialVirial'. " "pair_kim now using `LAMMPSvirial' option."); + no_virial_fdotr_compute = 0; + } if (kim_model_support_for_particleEnergy == notSupported) error->warning(FLERR,"KIM Model does not provide `partialParticleEnergy'; "