Added check & error for KIM/LAMMPSvirial argument (7aa70023) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+11 −1

Original line number	Diff line number	Diff line
		@@ -308,7 +308,17 @@ void PairKIM::settings(int narg, char **arg)
		++settings_call_count;
		init_style_call_count = 0;

		if (narg != 1) error->all(FLERR,"Illegal pair_style command");
		if (narg != 1)
		{
		if ((narg > 0) && ((0 == strcmp("KIMvirial", argv[0])) \|\|
		(0 == strcmp("LAMMPSvirial", argv[0]))))
		{
		error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported with "
		"kim-api-v2.");
		}
		else
		error->all(FLERR,"Illegal pair_style command");
		}
		// arg[0] is the KIM Model name

		lmps_using_molecular = (atom->molecular > 0);

+4 −0

Original line number	Diff line number	Diff line
		@@ -179,6 +179,10 @@ E: KIM Compute returned error

		The KIM model was unable, for some reason, to complete the computation.

		E: 'KIMvirial' or 'LAMMPSvirial' not supported with kim-api-v2.

		"KIMvirial or "LAMMPSvirial" found on the pair_style line. These keys are not supported kim-api-v2. (The virial computation is always performed by LAMMPS.) Please remove these keys, make sure the KIM model you are using supports kim-api-v2, and rerun.

		E: Illegal pair_style command

		Self-explanatory.