!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_000 Supported species : B H N 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 -------------------------------- BB 10 / 10 yes BH 10 / 10 yes BN 10 / 10 yes BO 10 / 10 yes HH 10 / 10 yes HN 10 / 10 yes HO 10 / 10 yes NN 10 / 10 yes NO 10 / 10 yes OO 10 / 10 yes BBB 10 / 10 yes BBH 10 / 10 yes BBN 10 / 10 yes BBO 10 / 10 yes BHH 10 / 10 yes BHN 10 / 10 yes BHO 10 / 10 yes BNN 10 / 10 yes BNO 10 / 10 yes BOO 10 / 10 yes HHH 10 / 10 yes HHN 10 / 10 yes HHO 10 / 10 yes HNN 10 / 10 yes HNO 10 / 10 yes HOO 10 / 10 yes NNN 10 / 10 yes NNO 10 / 10 yes NOO 10 / 10 yes OOO 10 / 10 yes BBBB 10 / 10 yes BBBH 10 / 10 yes BBBN 10 / 10 yes BBBO 10 / 10 yes BBHH 10 / 10 yes BBHN 10 / 10 yes BBHO 10 / 10 yes BBNN 10 / 10 yes BBNO 10 / 10 yes BBOO 10 / 10 yes BHHH 10 / 10 yes BHHN 10 / 10 yes BHHO 10 / 10 yes BHNN 10 / 10 yes BHNO 10 / 10 yes BHOO 10 / 10 yes BNNN 10 / 10 yes BNNO 10 / 10 yes BNOO 10 / 10 yes BOOO 10 / 10 yes HHHH 10 / 10 yes HHHN 10 / 10 yes HHHO 10 / 10 yes HHNN 10 / 10 yes HHNO 10 / 10 yes HHOO 10 / 10 yes HNNN 10 / 10 yes HNNO 10 / 10 yes HNOO 10 / 10 yes HOOO 10 / 10 yes NNNN 10 / 10 yes NNNO 10 / 10 yes NNOO 10 / 10 yes NOOO 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.