!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 Supported species : O Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 194.296146402218 Forces: 1 -5.54914016e+00 -7.93302360e+00 -8.83160991e+00 2 -3.20778699e+00 2.87881054e+00 -1.00994998e+01 3 3.48708648e+00 -1.37137341e+01 -4.12701574e+00 4 -1.11701290e+01 4.71397158e+00 3.15558062e-01 5 2.63479504e+00 -1.21972359e+01 -5.84493794e+00 6 6.85521566e+00 9.90420267e-01 -8.15791962e+00 7 1.60388303e+01 -4.75368358e+00 2.00317974e+00 8 -8.91508060e+00 -6.88329740e+00 -1.61940899e+00 9 -1.10201772e+01 -3.90637240e+00 -1.59647190e+01 10 5.44341894e+00 1.62376987e+01 -5.33629702e+00 11 -5.14845017e+00 -1.02203438e+01 7.72028958e+00 12 -1.01688313e+01 1.17720574e+01 2.60305057e+00 13 1.16718771e+01 2.24107403e+00 8.01420019e-01 14 8.67413674e+00 9.22697089e+00 -6.82413319e+00 15 9.80844302e+00 -9.20460194e-01 -1.26872413e+01 16 -1.88785155e+00 1.20795273e+01 -1.32097760e+01 17 -1.45035264e+01 -9.96668001e+00 -1.49999684e+00 18 6.75867471e+00 8.56987206e+00 6.07568776e+00 19 4.64133055e+00 -8.64007093e+00 8.05643658e+00 20 -6.45751625e+00 5.18391909e+00 8.42441550e+00 21 -8.32569377e+00 -1.20076447e+01 3.53816997e+00 22 1.03584244e+01 -2.81317124e+00 -5.31863384e+00 23 1.02272425e+01 -6.33735456e+00 7.73857297e+00 24 -5.87345907e+00 5.11891564e+00 8.10872252e+00 25 -1.07981352e+01 -4.02325650e+00 -4.42607033e-01 26 -3.99674380e+00 1.69871329e+01 -6.14248728e+00 27 -1.20183258e+01 -4.28742204e+00 1.24171554e+01 28 2.15193224e-01 1.81912382e-01 6.68125680e+00 29 -5.74005993e+00 -6.10055566e+00 5.97628199e+00 30 9.19668091e+00 1.25964604e+01 -5.71962907e-01 31 1.27665420e+01 -6.24120465e+00 1.22715112e+01 32 6.00301558e+00 1.21667682e+01 1.39465377e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 194.296146402218 Forces: 1 -5.54914016e+00 -7.93302360e+00 -8.83160991e+00 2 -3.20778699e+00 2.87881054e+00 -1.00994998e+01 3 3.48708648e+00 -1.37137341e+01 -4.12701574e+00 4 -1.11701290e+01 4.71397158e+00 3.15558062e-01 5 2.63479504e+00 -1.21972359e+01 -5.84493794e+00 6 6.85521566e+00 9.90420267e-01 -8.15791962e+00 7 1.60388303e+01 -4.75368358e+00 2.00317974e+00 8 -8.91508060e+00 -6.88329740e+00 -1.61940899e+00 9 -1.10201772e+01 -3.90637240e+00 -1.59647190e+01 10 5.44341894e+00 1.62376987e+01 -5.33629702e+00 11 -5.14845017e+00 -1.02203438e+01 7.72028958e+00 12 -1.01688313e+01 1.17720574e+01 2.60305057e+00 13 1.16718771e+01 2.24107403e+00 8.01420019e-01 14 8.67413674e+00 9.22697089e+00 -6.82413319e+00 15 9.80844302e+00 -9.20460194e-01 -1.26872413e+01 16 -1.88785155e+00 1.20795273e+01 -1.32097760e+01 17 -1.45035264e+01 -9.96668001e+00 -1.49999684e+00 18 6.75867471e+00 8.56987206e+00 6.07568776e+00 19 4.64133055e+00 -8.64007093e+00 8.05643658e+00 20 -6.45751625e+00 5.18391909e+00 8.42441550e+00 21 -8.32569377e+00 -1.20076447e+01 3.53816997e+00 22 1.03584244e+01 -2.81317124e+00 -5.31863384e+00 23 1.02272425e+01 -6.33735456e+00 7.73857297e+00 24 -5.87345907e+00 5.11891564e+00 8.10872252e+00 25 -1.07981352e+01 -4.02325650e+00 -4.42607033e-01 26 -3.99674380e+00 1.69871329e+01 -6.14248728e+00 27 -1.20183258e+01 -4.28742204e+00 1.24171554e+01 28 2.15193224e-01 1.81912382e-01 6.68125680e+00 29 -5.74005993e+00 -6.10055566e+00 5.97628199e+00 30 9.19668091e+00 1.25964604e+01 -5.71962907e-01 31 1.27665420e+01 -6.24120465e+00 1.22715112e+01 32 6.00301558e+00 1.21667682e+01 1.39465377e+01 ERROR: Unable to perform verification check. Message = ERROR: Unable to scale configuration down to nonzero forces.