!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -39.88753497470701 Forces: 1 -1.35867231e+00 -3.09486637e+00 -1.83289083e+00 2 -2.18836894e+00 1.54193559e+00 -6.16714977e+00 3 -1.97363206e+00 -6.61008911e+00 -1.22150466e+00 4 -4.37566115e+00 1.81598749e+00 1.12696054e+00 5 1.97381526e+00 -2.93052173e+00 -1.04057358e+00 6 1.89722569e+00 -7.75388442e-01 -1.71675572e+00 7 1.14123736e+00 -8.46188276e-01 -7.37486750e-01 8 5.38736642e+00 -8.26227152e-01 1.45872004e-01 9 -1.70503521e+00 -2.84677866e+00 -3.86578156e+00 10 1.07980657e+00 2.08352458e+00 -1.26775503e+00 11 -4.11293666e+00 2.57156384e+00 1.29308423e+00 12 -3.07207000e+00 3.74511216e+00 3.61182959e-02 13 4.17216385e-01 -1.29741877e+00 -8.92216693e+00 14 2.60631842e+00 1.69135750e+00 -3.27107984e+00 15 6.08224150e+00 -3.97797047e+00 3.21994052e+00 16 -2.65340148e+00 7.79508578e+00 2.21310063e+00 17 -1.72220435e+00 -8.77665099e-01 -9.73550108e-01 18 -2.59011103e+00 1.89851409e+00 2.20700945e+00 19 6.34313628e-01 -4.68970854e+00 2.70772786e+00 20 -3.83302653e+00 8.85246479e-01 1.04840548e+00 21 1.19493068e+00 -4.08449077e+00 2.49381443e+00 22 4.16641875e+00 4.24706780e-01 -1.56258718e+00 23 6.16917548e-01 -7.53730491e-01 7.85033630e-01 24 3.17283493e+00 -4.81858218e+00 4.14071151e+00 25 -4.88351435e+00 -3.34816168e+00 2.57304060e+00 26 3.96996382e+00 4.76779146e+00 -6.64517827e-02 27 -4.20088803e+00 3.25446199e+00 3.48988706e+00 28 -6.23247682e-01 1.36967096e+00 2.48093624e+00 29 -6.08279862e-01 1.11811873e+00 -3.64874172e+00 30 2.02862150e+00 2.05332593e+00 1.19634802e+00 31 4.31508187e+00 2.87375135e-01 3.23972546e+00 32 -7.83260684e-01 4.47400926e+00 1.89675951e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -39.88753497470701 Forces: 1 -1.35867231e+00 -3.09486637e+00 -1.83289083e+00 2 -2.18836894e+00 1.54193559e+00 -6.16714977e+00 3 -1.97363206e+00 -6.61008911e+00 -1.22150466e+00 4 -4.37566115e+00 1.81598749e+00 1.12696054e+00 5 1.97381526e+00 -2.93052173e+00 -1.04057358e+00 6 1.89722569e+00 -7.75388442e-01 -1.71675572e+00 7 1.14123736e+00 -8.46188276e-01 -7.37486750e-01 8 5.38736642e+00 -8.26227152e-01 1.45872004e-01 9 -1.70503521e+00 -2.84677866e+00 -3.86578156e+00 10 1.07980657e+00 2.08352458e+00 -1.26775503e+00 11 -4.11293666e+00 2.57156384e+00 1.29308423e+00 12 -3.07207000e+00 3.74511216e+00 3.61182959e-02 13 4.17216385e-01 -1.29741877e+00 -8.92216693e+00 14 2.60631842e+00 1.69135750e+00 -3.27107984e+00 15 6.08224150e+00 -3.97797047e+00 3.21994052e+00 16 -2.65340148e+00 7.79508578e+00 2.21310063e+00 17 -1.72220435e+00 -8.77665099e-01 -9.73550108e-01 18 -2.59011103e+00 1.89851409e+00 2.20700945e+00 19 6.34313628e-01 -4.68970854e+00 2.70772786e+00 20 -3.83302653e+00 8.85246479e-01 1.04840548e+00 21 1.19493068e+00 -4.08449077e+00 2.49381443e+00 22 4.16641875e+00 4.24706780e-01 -1.56258718e+00 23 6.16917548e-01 -7.53730491e-01 7.85033630e-01 24 3.17283493e+00 -4.81858218e+00 4.14071151e+00 25 -4.88351435e+00 -3.34816168e+00 2.57304060e+00 26 3.96996382e+00 4.76779146e+00 -6.64517827e-02 27 -4.20088803e+00 3.25446199e+00 3.48988706e+00 28 -6.23247682e-01 1.36967096e+00 2.48093624e+00 29 -6.08279862e-01 1.11811873e+00 -3.64874172e+00 30 2.02862150e+00 2.05332593e+00 1.19634802e+00 31 4.31508187e+00 2.87375135e-01 3.23972546e+00 32 -7.83260684e-01 4.47400926e+00 1.89675951e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -16.931967402210606 Forces: 1 1.12846348e+00 1.07369937e+00 6.99748290e-01 2 -1.24302855e+00 -1.92120720e+00 -1.16917923e+00 3 -1.15774248e+00 -4.21388779e-01 1.20369211e-02 4 -7.48570088e-01 4.63034748e-01 -1.97241424e+00 5 9.47020251e-01 5.23503342e-02 1.35961881e+00 6 -3.94792773e-01 3.10924291e-01 -2.31183134e-01 7 -3.01309323e-01 -9.26621654e-01 -2.37848520e+00 8 2.22003377e-02 -1.32302827e+00 -1.59257969e+00 9 -5.66675662e-01 -5.15955572e-01 9.96191013e-01 10 -9.96299087e-01 3.43460667e-01 8.15291241e-02 11 -1.80413755e-01 2.73793012e-01 -8.93902043e-01 12 -7.55283407e-01 1.24011455e+00 -1.68977944e+00 13 1.92063109e+00 2.92564399e-01 -2.37649432e+00 14 -2.65573401e-01 -4.47469141e-01 2.49854631e-02 15 2.45555914e+00 1.46178583e+00 -1.06976309e+00 16 6.28485807e-02 1.37101612e+00 -1.88016632e-01 17 1.06255055e+00 5.28638008e-01 1.90776795e+00 18 -8.55360176e-01 -1.23970920e+00 3.66192791e-01 19 -1.08264630e+00 2.21435770e-01 -1.05636884e+00 20 -2.88763593e-01 -2.16975323e+00 -7.37026033e-01 21 -1.60061133e+00 -2.96565160e+00 3.97650953e-01 22 3.83038245e+00 -1.81246806e+00 -1.57454911e+00 23 5.88888445e-02 -5.01119088e-01 8.94417252e-01 24 -3.74706476e-01 -1.56266371e+00 4.82311452e+00 25 -2.62554838e+00 -1.62528040e+00 -1.33286050e+00 26 1.91118007e+00 2.55283876e+00 -2.70643585e+00 27 6.86690751e-01 -4.89582252e-01 4.11565066e+00 28 -1.42437144e+00 1.48514616e+00 3.23048050e+00 29 -2.01680033e+00 1.23036402e+00 -8.68508906e-01 30 8.43390947e-03 1.57720205e+00 6.84204646e-01 31 1.52745542e+00 2.68235888e+00 2.34327860e+00 32 1.25619168e+00 7.61171192e-01 -9.93212264e-02 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -16.931967402210606 Forces: 1 1.12846348e+00 1.07369937e+00 6.99748290e-01 2 -1.24302855e+00 -1.92120720e+00 -1.16917923e+00 3 -1.15774248e+00 -4.21388779e-01 1.20369211e-02 4 -7.48570088e-01 4.63034748e-01 -1.97241424e+00 5 9.47020251e-01 5.23503342e-02 1.35961881e+00 6 -3.94792773e-01 3.10924291e-01 -2.31183134e-01 7 -3.01309323e-01 -9.26621654e-01 -2.37848520e+00 8 2.22003377e-02 -1.32302827e+00 -1.59257969e+00 9 -5.66675662e-01 -5.15955572e-01 9.96191013e-01 10 -9.96299087e-01 3.43460667e-01 8.15291241e-02 11 -1.80413755e-01 2.73793012e-01 -8.93902043e-01 12 -7.55283407e-01 1.24011455e+00 -1.68977944e+00 13 1.92063109e+00 2.92564399e-01 -2.37649432e+00 14 -2.65573401e-01 -4.47469141e-01 2.49854631e-02 15 2.45555914e+00 1.46178583e+00 -1.06976309e+00 16 6.28485807e-02 1.37101612e+00 -1.88016632e-01 17 1.06255055e+00 5.28638008e-01 1.90776795e+00 18 -8.55360176e-01 -1.23970920e+00 3.66192791e-01 19 -1.08264630e+00 2.21435770e-01 -1.05636884e+00 20 -2.88763593e-01 -2.16975323e+00 -7.37026033e-01 21 -1.60061133e+00 -2.96565160e+00 3.97650953e-01 22 3.83038245e+00 -1.81246806e+00 -1.57454911e+00 23 5.88888445e-02 -5.01119088e-01 8.94417252e-01 24 -3.74706476e-01 -1.56266371e+00 4.82311452e+00 25 -2.62554838e+00 -1.62528040e+00 -1.33286050e+00 26 1.91118007e+00 2.55283876e+00 -2.70643585e+00 27 6.86690751e-01 -4.89582252e-01 4.11565066e+00 28 -1.42437144e+00 1.48514616e+00 3.23048050e+00 29 -2.01680033e+00 1.23036402e+00 -8.68508906e-01 30 8.43390947e-03 1.57720205e+00 6.84204646e-01 31 1.52745542e+00 2.68235888e+00 2.34327860e+00 32 1.25619168e+00 7.61171192e-01 -9.93212264e-02 ERROR: Unable to perform verification check. Message = Cannot find a working configuration within # a reasonable lattice constant range.