!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000 Supported species : Al Li ----------------------------------------------------------------------------------------------------- DIMER Al--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.35000000e+00 8.61299998e+00 1000 2997 ** DID NOT CONVERGE ** WARNING: NOT CHECKING CONTINUITY FOR Al-Al DIMER. ----------------------------------------------------------------------------------------------------- DIMER Li--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000000e+00 -1.03497124e+00 1000 2994 ** DID NOT CONVERGE ** WARNING: NOT CHECKING CONTINUITY FOR Li-Li DIMER. ----------------------------------------------------------------------------------------------------- DIMER Al--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000000e+00 -2.28289578e+00 1000 2995 ** DID NOT CONVERGE ** WARNING: NOT CHECKING CONTINUITY FOR Al-Li 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.