!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_AlO__SM_853967355976_000 Supported species : Al O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 204.69644388452843 Forces: 1 -4.97562049e+00 -1.28651017e+01 -1.07868271e+01 2 -3.72042021e+00 2.92196931e+00 -1.13858968e+01 3 4.39936535e+00 -1.15806759e+01 -4.54161606e+00 4 -9.08981087e+00 7.97354021e+00 6.41504600e+00 5 2.51861112e+00 -1.39579025e+01 -6.18493780e+00 6 8.11244884e+00 1.36456744e+00 -9.40326047e+00 7 8.01961264e+00 -2.02638925e+01 -1.39447217e+01 8 -7.58197819e+00 -8.26343715e+00 2.65325833e+00 9 -1.18284937e+01 6.94691643e-02 -1.43659860e+01 10 -4.69571689e+00 1.79556820e+01 -1.59499805e+01 11 -5.51951899e+00 -9.89141494e+00 8.43999889e+00 12 -9.46570466e+00 1.31729414e+01 -4.33325692e+00 13 -8.18504911e-01 -5.35585164e+00 -3.10555512e+01 14 8.32168938e+00 9.45004722e+00 -7.29875059e+00 15 2.70624896e+01 -3.78594400e+00 4.98053719e+00 16 2.59774445e+00 2.31575939e+01 8.28371633e+00 17 -1.43860651e+01 -7.18516427e+00 1.30653614e+00 18 3.84484147e+00 8.65305890e+00 1.71184665e+00 19 1.06308265e+00 -1.10508483e+01 7.34494893e+00 20 -7.20482379e+00 3.63552477e+00 6.82951658e+00 21 -7.33310091e+00 -1.13741960e+01 3.51285060e+00 22 1.58119836e+01 1.37797428e+01 1.15268436e+01 23 7.63104492e+00 -4.27398772e+00 7.99179810e+00 24 -8.71203488e-01 4.83776973e+00 8.22076140e+00 25 -1.01019622e+01 -9.56725529e+00 3.43441689e+00 26 -3.44148070e+00 1.68608895e+01 -5.30959678e+00 27 6.46190601e+00 -2.02023899e+01 1.22530607e+01 28 -1.90505103e+01 1.62558275e+01 6.72396556e+00 29 -4.95554945e+00 -9.77162916e+00 5.13708254e+00 30 9.83764653e+00 1.27334869e+01 2.74906989e+00 31 1.27838560e+01 -5.57902673e+00 1.12539577e+01 32 6.57414218e+00 1.21466071e+01 1.37911700e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 204.69644388452843 Forces: 1 -4.97562049e+00 -1.28651017e+01 -1.07868271e+01 2 -3.72042021e+00 2.92196931e+00 -1.13858968e+01 3 4.39936535e+00 -1.15806759e+01 -4.54161606e+00 4 -9.08981087e+00 7.97354021e+00 6.41504600e+00 5 2.51861112e+00 -1.39579025e+01 -6.18493780e+00 6 8.11244884e+00 1.36456744e+00 -9.40326047e+00 7 8.01961264e+00 -2.02638925e+01 -1.39447217e+01 8 -7.58197819e+00 -8.26343715e+00 2.65325833e+00 9 -1.18284937e+01 6.94691643e-02 -1.43659860e+01 10 -4.69571689e+00 1.79556820e+01 -1.59499805e+01 11 -5.51951899e+00 -9.89141494e+00 8.43999889e+00 12 -9.46570466e+00 1.31729414e+01 -4.33325692e+00 13 -8.18504911e-01 -5.35585164e+00 -3.10555512e+01 14 8.32168938e+00 9.45004722e+00 -7.29875059e+00 15 2.70624896e+01 -3.78594400e+00 4.98053719e+00 16 2.59774445e+00 2.31575939e+01 8.28371633e+00 17 -1.43860651e+01 -7.18516427e+00 1.30653614e+00 18 3.84484147e+00 8.65305890e+00 1.71184665e+00 19 1.06308265e+00 -1.10508483e+01 7.34494893e+00 20 -7.20482379e+00 3.63552477e+00 6.82951658e+00 21 -7.33310091e+00 -1.13741960e+01 3.51285060e+00 22 1.58119836e+01 1.37797428e+01 1.15268436e+01 23 7.63104492e+00 -4.27398772e+00 7.99179810e+00 24 -8.71203488e-01 4.83776973e+00 8.22076140e+00 25 -1.01019622e+01 -9.56725529e+00 3.43441689e+00 26 -3.44148070e+00 1.68608895e+01 -5.30959678e+00 27 6.46190601e+00 -2.02023899e+01 1.22530607e+01 28 -1.90505103e+01 1.62558275e+01 6.72396556e+00 29 -4.95554945e+00 -9.77162916e+00 5.13708254e+00 30 9.83764653e+00 1.27334869e+01 2.74906989e+00 31 1.27838560e+01 -5.57902673e+00 1.12539577e+01 32 6.57414218e+00 1.21466071e+01 1.37911700e+01 ERROR: Unable to perform verification check. Message = ERROR: Unable to scale configuration down to nonzero forces.