Fixup the pressure/virial computation in pair_kim (8a8b968d) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+7 −3

Original line number	Diff line number	Diff line
		@@ -735,14 +735,18 @@ void PairKIM::set_volatiles()
		{
		if (kim_model_has_virial)
		{
		if (vflag_global == 1)
		if (vflag_global == 0)
		{
		kimerror = kimerror \|\| pargs->SetArgumentPointer(
		KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
		&(virial[0]));
		reinterpret_cast<double const * const>(NULL));
		}
		else
		{
		kimerror = kimerror \|\| pargs->SetArgumentPointer(
		KIM::COMPUTE_ARGUMENT_NAME::partialVirial,
		reinterpret_cast<double const * const>(NULL));
		&(virial[0]));
		}
		}
		}