!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 Supported species : Ca H O Si 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 -------------------------------- CaCa 10 / 10 yes CaH 10 / 10 yes CaO 10 / 10 yes CaSi 10 / 10 yes HH 10 / 10 yes HO 10 / 10 yes HSi 10 / 10 yes OO 10 / 10 yes OSi 10 / 10 yes SiSi 10 / 10 yes CaCaCa 10 / 10 yes CaCaH 10 / 10 yes CaCaO 10 / 10 yes CaCaSi 10 / 10 yes CaHH 10 / 10 yes CaHO 10 / 10 yes CaHSi 10 / 10 yes CaOO 10 / 10 yes CaOSi 10 / 10 yes CaSiSi 10 / 10 yes HHH 10 / 10 yes HHO 10 / 10 yes HHSi 10 / 10 yes HOO 10 / 10 yes HOSi 10 / 10 yes HSiSi 10 / 10 yes OOO 10 / 10 yes OOSi 10 / 10 yes OSiSi 10 / 10 yes SiSiSi 10 / 10 yes CaCaCaCa 10 / 10 yes CaCaCaH 10 / 10 yes CaCaCaO 10 / 10 yes CaCaCaSi 10 / 10 yes CaCaHH 10 / 10 yes CaCaHO 10 / 10 yes CaCaHSi 10 / 10 yes CaCaOO 10 / 10 yes CaCaOSi 10 / 10 yes CaCaSiSi 10 / 10 yes CaHHH 10 / 10 yes CaHHO 10 / 10 yes CaHHSi 10 / 10 yes CaHOO 10 / 10 yes CaHOSi 10 / 10 yes CaHSiSi 10 / 10 yes CaOOO 10 / 10 yes CaOOSi 10 / 10 yes CaOSiSi 10 / 10 yes CaSiSiSi 10 / 10 yes HHHH 10 / 10 yes HHHO 10 / 10 yes HHHSi 10 / 10 yes HHOO 10 / 10 yes HHOSi 10 / 10 yes HHSiSi 10 / 10 yes HOOO 10 / 10 yes HOOSi 10 / 10 yes HOSiSi 10 / 10 yes HSiSiSi 10 / 10 yes OOOO 10 / 10 yes OOOSi 10 / 10 yes OOSiSi 10 / 10 yes OSiSiSi 10 / 10 yes SiSiSiSi 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.