!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 Supported species : Al Cu H 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 = -36.94073442827116 Forces: 1 -1.61127903e+00 -1.87013932e+00 -2.17249000e+00 2 1.32169786e-01 -4.01070626e-01 -3.90850323e+00 3 8.05163432e-01 -3.86472974e+00 -8.90793888e-02 4 -3.48351718e+00 6.41762924e-01 1.00990859e+00 5 6.81677530e-01 -2.94022249e+00 -2.19926107e+00 6 1.80735578e+00 -3.27412569e-01 -2.18312311e+00 7 2.99435740e+00 -4.25064194e+00 -1.82036266e+00 8 -2.67428813e-01 -2.70617329e+00 -7.56268776e-01 9 -2.43425889e+00 3.21789547e-01 -3.66321058e+00 10 -1.37028603e+00 3.49486523e+00 -4.11569309e+00 11 -2.64858505e+00 -9.38336064e-01 -4.52665441e-01 12 -2.68813701e+00 2.52184735e+00 1.30174467e-01 13 5.31526618e-01 -6.48622784e-01 -6.65912628e+00 14 1.94948821e+00 1.79136780e+00 -1.61857040e+00 15 6.43210384e+00 -6.11511445e-01 -2.68643472e-01 16 1.58797739e+00 6.74051424e+00 7.78583987e-01 17 -3.41104225e+00 -1.57604638e+00 2.47593146e-01 18 -1.33198467e+00 3.36042672e-01 8.18229054e-01 19 -6.75032954e-02 -2.51123539e+00 2.71341419e+00 20 -1.69869399e+00 9.42040833e-01 1.82038012e+00 21 4.81547758e-01 -3.35299585e+00 5.26241331e-01 22 3.95989430e+00 6.18990729e-01 1.69812585e+00 23 5.31979264e-01 -2.75238912e-01 1.14889491e+00 24 9.35367137e-01 -1.53996886e+00 3.79514871e+00 25 -5.14724120e+00 -9.16563750e-01 8.74150389e-01 26 -1.51474374e+00 6.02067320e+00 -1.50031143e-01 27 -1.34888312e+00 -1.43812354e+00 4.04095107e+00 28 -2.36812786e+00 1.47556346e+00 1.17547695e+00 29 8.81942621e-01 -6.72619375e-01 2.42418477e+00 30 2.29526086e+00 3.54926844e+00 5.32359564e-01 31 3.82595776e+00 -9.73893560e-01 3.07660860e+00 32 1.55794244e+00 3.36081947e+00 3.24660295e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = -36.94073442827116 Forces: 1 -1.61127903e+00 -1.87013932e+00 -2.17249000e+00 2 1.32169786e-01 -4.01070626e-01 -3.90850323e+00 3 8.05163432e-01 -3.86472974e+00 -8.90793888e-02 4 -3.48351718e+00 6.41762924e-01 1.00990859e+00 5 6.81677530e-01 -2.94022249e+00 -2.19926107e+00 6 1.80735578e+00 -3.27412569e-01 -2.18312311e+00 7 2.99435740e+00 -4.25064194e+00 -1.82036266e+00 8 -2.67428813e-01 -2.70617329e+00 -7.56268776e-01 9 -2.43425889e+00 3.21789547e-01 -3.66321058e+00 10 -1.37028603e+00 3.49486523e+00 -4.11569309e+00 11 -2.64858505e+00 -9.38336064e-01 -4.52665441e-01 12 -2.68813701e+00 2.52184735e+00 1.30174467e-01 13 5.31526618e-01 -6.48622784e-01 -6.65912628e+00 14 1.94948821e+00 1.79136780e+00 -1.61857040e+00 15 6.43210384e+00 -6.11511445e-01 -2.68643472e-01 16 1.58797739e+00 6.74051424e+00 7.78583987e-01 17 -3.41104225e+00 -1.57604638e+00 2.47593146e-01 18 -1.33198467e+00 3.36042672e-01 8.18229054e-01 19 -6.75032954e-02 -2.51123539e+00 2.71341419e+00 20 -1.69869399e+00 9.42040833e-01 1.82038012e+00 21 4.81547758e-01 -3.35299585e+00 5.26241331e-01 22 3.95989430e+00 6.18990729e-01 1.69812585e+00 23 5.31979264e-01 -2.75238912e-01 1.14889491e+00 24 9.35367137e-01 -1.53996886e+00 3.79514871e+00 25 -5.14724120e+00 -9.16563750e-01 8.74150389e-01 26 -1.51474374e+00 6.02067320e+00 -1.50031143e-01 27 -1.34888312e+00 -1.43812354e+00 4.04095107e+00 28 -2.36812786e+00 1.47556346e+00 1.17547695e+00 29 8.81942621e-01 -6.72619375e-01 2.42418477e+00 30 2.29526086e+00 3.54926844e+00 5.32359564e-01 31 3.82595776e+00 -9.73893560e-01 3.07660860e+00 32 1.55794244e+00 3.36081947e+00 3.24660295e+00 ERROR: Unable to perform verification check. Message = Maximum iterations (1000) exceeded in call to function perturb_until_all_forces_sizeable()