!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_001 Supported species : Cu ----------------------------------------------------------------------------------------------------- DIMER Cu--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55000000e+00 -3.34455432e+00 1000 2992 ** DID NOT CONVERGE ** WARNING: NOT CHECKING CONTINUITY FOR Cu-Cu 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.