!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-dimer-continuity-c1 !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Determines whether a model has a continuous energy and first derivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)! distinct dimers for all possible species combinations. (For example if N=3, there are 3+3!/2=6 dimers. If the species are A,B,C, the 6 dimers are AA, BB, CC, AB, AC, BC.) For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the verification check only requires C^1 continuity to pass, continuity up to 3rd order is checked and reported. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 Supported species : O Si ----------------------------------------------------------------------------------------------------- DIMER O--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: -6.57252031e-15 -1.83079617e+85 95 193 none ** Unable to obtain upper bracket for cutoff radius ** WARNING: Equilibrium distance (6.572520305780932e-15 Angstroms) is smaller than machine epsilon (2.220446049250313e-16). WARNING: NOT CHECKING CONTINUITY FOR O-O DIMER. ----------------------------------------------------------------------------------------------------- DIMER Si--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: -6.57252031e-15 -4.27569698e+86 95 193 none ** Unable to obtain upper bracket for cutoff radius ** WARNING: Equilibrium distance (6.572520305780932e-15 Angstroms) is smaller than machine epsilon (2.220446049250313e-16). WARNING: NOT CHECKING CONTINUITY FOR Si-Si DIMER. ----------------------------------------------------------------------------------------------------- DIMER O--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: -8.88178420e-16 -inf 1000 2949 ** DID NOT CONVERGE ** WARNING: NOT CHECKING CONTINUITY FOR O-Si DIMER. ERROR: Failed to find any pairs in the species set supported by the model that have a non-zero energy interaction. This likely means that the model only computes forces and does not compute energy; this Verification Check currently requires that models report energy. ERROR: Unable to perform verification check. Message = ERROR: Failed to find any pairs in the species set supported by the model that have a non-zero energy interaction. This likely means that the model only computes forces and does not compute energy; this Verification Check currently requires that models report energy.