diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp index 404e4f9cf0..88f576bad2 100644 --- a/src/KIM/pair_kim.cpp +++ b/src/KIM/pair_kim.cpp @@ -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 diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h index afba20651d..bdebfbcad0 100644 --- a/src/KIM/pair_kim.h +++ b/src/KIM/pair_kim.h @@ -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. */