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Minor fixes & Error message updates in pair_kim.h

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This commit is contained in:
Ryan S. Elliott
2018-07-11 14:25:35 -07:00
parent af42251142
commit 81e33f5f78
2 changed files with 52 additions and 40 deletions
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13
src/KIM/pair_kim.cpp
View File

@ -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

79
src/KIM/pair_kim.h
View File

@ -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
A low-level kim-api error has occurred.
E: Unable to register KIM pointers
A low-level kim-api error has occurred.
E: Unable to set KIM argument pointers
A low-level kim-api error has occurred.
E: pair_kim does not support hybrid
Self-explanatory.
W: KIM Model does not provide `forces'; Forces will be zero
E: LAMMPS unit_style lj not suppored by KIM models
Self-explanatory.
W: KIM Model does not provide `particleEnergy'; energy per atom will be zero
E: KIM Model requires unsupported compute argument: XXX
A low-level kim-api error has occurred.
W: KIM Model does not provide `partialEnergy'; Potential energy will be zero
Self-explanatory.
W: KIM Model does not provide `particleVirial'; virial per atom will be zero
E: Test_descriptor_string already allocated
This is an internal error. Contact the developers.
U: KIM Model does not provide 'energy'; Potential energy will be zero
W: KIM Model does not provide `partialForce'; Forces will be zero
Self-explanatory.
U: KIM Model does not provide 'forces'; Forces will be zero
W: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero
Self-explanatory.
U: KIM Model does not provide 'particleEnergy'; energy per atom will be zero
W: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero
Self-explanatory.
U: KIM Model does not provide 'particleVirial'; virial per atom will be zero
E: KIM Model requires unsupported compute callback
Self-explanatory.
A low-level kim-api error has occurred.
*/