Fix no-virial support -> LAMMPSvirial in pair_kim (0fbc6beb) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+5 −1

Original line number	Diff line number	Diff line
		@@ -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'; "