Minor fixes & Error message updates in pair_kim.h (81e33f5f) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+9 −4

Original line number	Diff line number	Diff line
		@@ -193,7 +193,7 @@ void PairKIM::compute(int eflag , int vflag)
		set_argument_pointers();

		// set number of particles
		lmps_local_tot_num_atoms = (int) (atom->nghost + atom->nlocal);
		lmps_local_tot_num_atoms = (int) nall;

		// compute via KIM model
		kimerror = pkim->Compute(pargs);
		@@ -391,7 +391,12 @@ void PairKIM::coeff(int narg, char **arg)
		if (supported)
		kim_particle_codes[i] = code;
		else
		error->all(FLERR,"create_kim_particle_codes: symbol not found ");
		{
		std::stringstream msg;
		msg << "create_kim_particle_codes: symbol not found: "
		<< lmps_unique_elements[i];
		error->all(FLERR, msg.str().c_str());
		}
		}

		return;
		@@ -421,7 +426,7 @@ void PairKIM::init_style()
		lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
		for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
		{
		lmps_stripped_neigh_ptr[0]
		lmps_stripped_neigh_ptr[i]
		= &(lmps_stripped_neigh_list[(i-1)*(neighbor->oneatom)]);
		}

		@@ -855,7 +860,7 @@ void PairKIM::set_lmps_flags()
		// determine if running with pair hybrid
		if (force->pair_match("hybrid",0))
		{
		error->all(FLERR,"pair_kim does not support hybrid.");
		error->all(FLERR,"pair_kim does not support hybrid");
		}

		// determine unit system and set lmps_units flag

src/KIM/pair_kim.h

+40 −33

Original line number	Diff line number	Diff line
		@@ -137,81 +137,88 @@ namespace LAMMPS_NS {

		/* ERROR/WARNING messages:

		E: Illegal ... command
		E: Unable to set KIM particle species codes and/or contributing

		Self-explanatory. Check the input script syntax and compare to the
		documentation for the command. You can use -echo screen as a
		command-line option when running LAMMPS to see the offending line.
		A low-level kim-api error has occurred.

		E: Unrecognized virial argument in pair_style command
		E: KIM Compute returned error

		Only two options are supported: LAMMPSvirial and KIMvirial
		The KIM model was unable, for some reason, to complete the computation.

		E: Illegal pair_style command

		Self-explanatory.

		E: Incorrect args for pair coefficients

		Self-explanatory. Check the input script or data file.
		Self-explanatory.

		E: Invalid args for non-hybrid pair coefficients
		E: create_kim_particle_codes: symbol not found: XX

		"NULL" is only supported in pair_coeff calls when using pair hybrid
		The KIM model specified does not support the atomic species symbol

		E: PairKIM only works with 3D problems

		This is a current limitation.
		Self-explanatory.

		E: All pair coeffs are not set

		All pair coefficients must be set in the data file or by the
		pair_coeff command before running a simulation.
		Self-explanatory.

		E: KIM neighbor iterator exceeded range
		E: Unable to destroy Compute Arguments Object

		This should not happen. It likely indicates a bug
		in the KIM implementation of the interatomic potential
		where it is requesting neighbors incorrectly.
		A low-level kim-api error has occurred.

		E: LAMMPS unit_style lj not supported by KIM models
		E: KIM ModelCreate failed

		Self-explanatory. Check the input script or data file.
		The kim-api was not able to create a model object for the specified model.

		E: Unknown unit_style
		E: KIM Model did not accept the requested unit system

		Self-explanatory. Check the input script or data file.
		The KIM Model does not support the specified LAMMPS unit system

		W: KIM Model does not provide `energy'; Potential energy will be zero
		E: KIM ComputeArgumentsCreate failed

		Self-explanatory.
		A low-level kim-api error has occurred.

		W: KIM Model does not provide `forces'; Forces will be zero
		E: Unable to register KIM pointers

		Self-explanatory.
		A low-level kim-api error has occurred.

		W: KIM Model does not provide `particleEnergy'; energy per atom will be zero
		E: Unable to set KIM argument pointers

		Self-explanatory.
		A low-level kim-api error has occurred.

		W: KIM Model does not provide `particleVirial'; virial per atom will be zero
		E: pair_kim does not support hybrid

		Self-explanatory.

		E: LAMMPS unit_style lj not suppored by KIM models

		E: Test_descriptor_string already allocated
		Self-explanatory.

		This is an internal error. Contact the developers.
		E: KIM Model requires unsupported compute argument: XXX

		U: KIM Model does not provide 'energy'; Potential energy will be zero
		A low-level kim-api error has occurred.

		W: KIM Model does not provide `partialEnergy'; Potential energy will be zero

		Self-explanatory.

		U: KIM Model does not provide 'forces'; Forces will be zero
		W: KIM Model does not provide `partialForce'; Forces will be zero

		Self-explanatory.

		U: KIM Model does not provide 'particleEnergy'; energy per atom will be zero
		W: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero

		Self-explanatory.

		U: KIM Model does not provide 'particleVirial'; virial per atom will be zero
		W: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero

		Self-explanatory.

		E: KIM Model requires unsupported compute callback

		A low-level kim-api error has occurred.

		*/

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