!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_WangShinShin_2019_CrO__SM_295921111679_000 Supported species : Cr O ----------------------------------------------------------------------------------------------------- DIMER Cr--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a Attempt to find equilibrium separation from an initial guess of 1.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 1.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 1.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 1.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 10.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. WARNING: Cannot find a working configuration within a reasonable dimer separation range. WARNING: NOT CHECKING CONTINUITY FOR Cr-Cr DIMER. ----------------------------------------------------------------------------------------------------- DIMER O--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a Attempt to find equilibrium separation from an initial guess of 1.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 1.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 1.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 1.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 2.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 3.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 4.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 5.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 6.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 7.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 8.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.250000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.500000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 9.750000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. Attempt to find equilibrium separation from an initial guess of 10.000000 failed with the following exception: ERROR: Lost atoms: original 2 current 0 (src/thermo.cpp:481) Increasing guess. WARNING: Cannot find a working configuration within a reasonable dimer separation range. WARNING: NOT CHECKING CONTINUITY FOR O-O DIMER. ----------------------------------------------------------------------------------------------------- DIMER Cr--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.41986580e+00 -4.72854971e+01 28 56 none WARNING: Unable to obtain upper bracket for cutoff radius. WARNING: NOT CHECKING CONTINUITY FOR Cr-O DIMER. ERROR: Failed to find any pairs in the species set supported by the model that successfully set up and ran the continuity check. ERROR: Unable to perform verification check. Message = ERROR: Failed to find any pairs in the species set supported by the model that successfully set up and ran the continuity check.