Model Extended KIM ID = === Verification check vc-species-supported-as-stated start (2020-02-21 01:03:35) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-species-supported-as-stated !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: This verification check ensures that a model supports all of the species that it claims to. The verification check attempts to compute the energy for all clusters up to a preset size for all combinations of the species listed by the model. Several random samples are generated for each cluster. The check is successful if all elements appear in at least one successful calculation, i.e. the model does not abort during the calculation. This algorithm accounts for the fact that some models may only support species in certain combinations. For example a model supporting species A and B may be for an AB alloy and may only support A-B interactions and not A-A or B-B. The output provides full information on which interactions are supported and which are not. Note that this definition of 'support' does not imply that the model has non- trivial energy and/or force interactions for any of the species. Author: Ellad Tadmor -------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 Supported species : Fe H O Maximum cluster size considered (#atoms) = 4 Maximum number of allowed combinations = 10000 Radius of ball containing clusters: = 1.500 Minimum allowed distance between atoms: = 1.000 Number of random samples for each cluster = 10 Random number seed: = 13 -------------------------------------------------------------------------------- Cluster Success Supported -------------------------------- FeFe 10 / 10 yes FeH 10 / 10 yes FeO 10 / 10 yes HH 10 / 10 yes HO 10 / 10 yes OO 10 / 10 yes FeFeFe 10 / 10 yes FeFeH 10 / 10 yes FeFeO 10 / 10 yes FeHH 10 / 10 yes FeHO 10 / 10 yes FeOO 10 / 10 yes HHH 10 / 10 yes HHO 10 / 10 yes HOO 10 / 10 yes OOO 10 / 10 yes FeFeFeFe 10 / 10 yes FeFeFeH 10 / 10 yes FeFeFeO 10 / 10 yes FeFeHH 10 / 10 yes FeFeHO 10 / 10 yes FeFeOO 10 / 10 yes FeHHH 10 / 10 yes FeHHO 10 / 10 yes FeHOO 10 / 10 yes FeOOO 10 / 10 yes HHHH 10 / 10 yes HHHO 10 / 10 yes HHOO 10 / 10 yes HOOO 10 / 10 yes OOOO 10 / 10 yes -------------------------------- ================================================================================ To pass this verification check each model element must be supported in at least one cluster combination. Grade: P Comment: All elements claimed by model are supported in at least one of the tested configurations. === Verification check vc-species-supported-as-stated end (2020-02-21 01:04:04) ===