Fix bug in pair_kim.cpp for partialParticleVirial computation (dd4368dd) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -826,7 +826,7 @@ void PairKIM::set_argument_pointers()
		} else if (KIM_SupportStatus_NotEqual(kim_model_support_for_particleVirial,
		KIM_SUPPORT_STATUS_notSupported)) {
		kimerror = kimerror \|\| KIM_ComputeArguments_SetArgumentPointerDouble(
		pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleEnergy, &(vatom[0][0]));
		pargs, KIM_COMPUTE_ARGUMENT_NAME_partialParticleVirial, &(vatom[0][0]));
		}

		if (kimerror) error->all(FLERR,"Unable to set KIM argument pointers");