Enter a model name: === Verification check vc-memory-leak start (2022-11-29 19:08:11) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 Supported species : O Si 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 = 828.4978784411093 Forces: 1 -1.55730845e+01 -6.74971362e+01 -5.18537092e+01 2 -2.23823004e+01 1.82420611e+01 -4.07413073e+01 3 1.13704840e+01 -3.29769442e+01 -1.28057849e+01 4 -2.97293899e+01 4.92325019e+01 4.01753010e+01 5 1.69784254e+01 -5.74501032e+01 -1.93840323e+01 6 2.79335480e+01 2.91330262e+00 -3.40523148e+01 7 1.76298879e+01 -1.22732890e+02 -1.09667061e+02 8 -8.18681639e+01 -8.35168033e+01 8.03242347e+00 9 -5.05393658e+01 6.84260024e-01 -5.72743193e+01 10 -2.70811333e+01 7.45227114e+01 -7.34255249e+01 11 -2.64748589e+01 -4.63266159e+01 4.89871836e+01 12 -2.95935639e+01 3.64853835e+01 -1.05018950e+01 13 -1.79607186e+01 -1.33144757e+01 -1.60126437e+02 14 2.83811501e+01 2.90489188e+01 -2.06500329e+01 15 1.67322772e+02 3.16523750e+01 3.99096532e+01 16 2.39158754e+01 9.54018029e+01 5.09358980e+01 17 -5.34842252e+01 -2.88469326e+01 -3.54751049e+00 18 1.60460533e+01 3.38914104e+01 -1.31521593e+01 19 1.06844400e+01 -4.82030982e+01 3.52542289e+01 20 -3.06360209e+01 1.35064128e+01 3.15728556e+01 21 -3.57807095e+01 -3.77367950e+01 2.64634725e+01 22 7.85125545e+01 8.99758961e+01 1.01055392e+02 23 1.95783213e+01 -1.12862319e+01 2.40213903e+01 24 7.36346439e+00 5.22954961e+00 2.71760128e+01 25 -4.83514115e+01 -3.61891193e+01 -2.18002064e+01 26 -1.71050584e+01 6.87855878e+01 -2.73282768e+01 27 8.03272309e+01 -1.26372714e+02 6.14741260e+01 28 -1.24355681e+02 1.18186569e+02 3.38588766e+01 29 -1.99164990e+01 -3.26803083e+01 1.80414624e+01 30 3.47144948e+01 4.19251369e+01 1.57827107e+01 31 5.77697521e+01 -1.57806445e+01 3.87806621e+01 32 3.23037309e+01 5.12269323e+01 5.47889220e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 828.4978784411093 Forces: 1 -1.55730845e+01 -6.74971362e+01 -5.18537092e+01 2 -2.23823004e+01 1.82420611e+01 -4.07413073e+01 3 1.13704840e+01 -3.29769442e+01 -1.28057849e+01 4 -2.97293899e+01 4.92325019e+01 4.01753010e+01 5 1.69784254e+01 -5.74501032e+01 -1.93840323e+01 6 2.79335480e+01 2.91330262e+00 -3.40523148e+01 7 1.76298879e+01 -1.22732890e+02 -1.09667061e+02 8 -8.18681639e+01 -8.35168033e+01 8.03242347e+00 9 -5.05393658e+01 6.84260024e-01 -5.72743193e+01 10 -2.70811333e+01 7.45227114e+01 -7.34255249e+01 11 -2.64748589e+01 -4.63266159e+01 4.89871836e+01 12 -2.95935639e+01 3.64853835e+01 -1.05018950e+01 13 -1.79607186e+01 -1.33144757e+01 -1.60126437e+02 14 2.83811501e+01 2.90489188e+01 -2.06500329e+01 15 1.67322772e+02 3.16523750e+01 3.99096532e+01 16 2.39158754e+01 9.54018029e+01 5.09358980e+01 17 -5.34842252e+01 -2.88469326e+01 -3.54751049e+00 18 1.60460533e+01 3.38914104e+01 -1.31521593e+01 19 1.06844400e+01 -4.82030982e+01 3.52542289e+01 20 -3.06360209e+01 1.35064128e+01 3.15728556e+01 21 -3.57807095e+01 -3.77367950e+01 2.64634725e+01 22 7.85125545e+01 8.99758961e+01 1.01055392e+02 23 1.95783213e+01 -1.12862319e+01 2.40213903e+01 24 7.36346439e+00 5.22954961e+00 2.71760128e+01 25 -4.83514115e+01 -3.61891193e+01 -2.18002064e+01 26 -1.71050584e+01 6.87855878e+01 -2.73282768e+01 27 8.03272309e+01 -1.26372714e+02 6.14741260e+01 28 -1.24355681e+02 1.18186569e+02 3.38588766e+01 29 -1.99164990e+01 -3.26803083e+01 1.80414624e+01 30 3.47144948e+01 4.19251369e+01 1.57827107e+01 31 5.77697521e+01 -1.57806445e+01 3.87806621e+01 32 3.23037309e+01 5.12269323e+01 5.47889220e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1089.7151353899053 Forces: 1 -2.35588841e+01 -2.09740219e+01 -1.80460672e+01 2 -7.23984629e+00 -1.39488180e+01 -4.01525007e+01 3 -5.80990025e+00 -3.77296042e+01 -6.16258925e+00 4 -4.13912354e+01 -1.19851310e+01 -6.15673586e+00 5 1.57381496e+00 -2.59039481e+01 -2.95526175e+01 6 2.89265291e+01 -2.72646723e-01 -2.31433027e+01 7 2.44433693e+01 -2.69557039e+01 1.88613807e-01 8 1.46780995e+01 -1.48314668e+01 -6.23527326e+00 9 -2.88133821e+01 6.97510944e+00 -3.05092379e+01 10 -1.28678104e+01 3.51451689e+01 -2.58271695e+01 11 -6.20901991e+00 1.52687557e+01 -1.05083502e+01 12 -3.18984479e+01 3.17855375e+01 -1.42223694e+01 13 1.41641864e+01 4.78405909e-01 -3.67193372e+01 14 2.38725031e+01 1.52650599e+01 -2.09628600e+01 15 3.61509651e+01 9.47161451e+00 -7.42589680e+00 16 9.86735134e+00 3.64695771e+01 1.55109686e+00 17 -3.14306673e+01 -2.64241257e+01 -5.33696659e+00 18 -9.48611996e+00 -1.25868404e+01 1.49503586e+01 19 5.73634070e+00 -3.10287475e+01 2.67660799e+01 20 -2.77307997e+01 3.14893374e+00 3.04722263e+01 21 1.22650574e+01 -3.18742725e+01 9.19506432e+00 22 3.47820327e+01 -8.77794589e+00 8.46787326e+00 23 1.61168012e+01 -1.34031891e+01 1.38703637e+01 24 1.02764325e+01 -7.74862421e+00 3.27663570e+01 25 -3.80654302e+01 -3.70497433e-01 1.13976427e+01 26 1.06734579e+00 3.98386471e+01 8.57924149e+00 27 -6.24836178e+00 7.60765046e+00 3.85482770e+01 28 -2.79042923e+01 1.76814924e+01 2.62502147e+01 29 1.54710286e+01 1.77130577e+01 1.22559305e+01 30 2.41497338e+01 2.15081865e+01 1.24796582e+00 31 2.34784178e+01 1.97263432e+00 2.12130269e+01 32 1.63418829e+00 2.44857521e+01 2.32409414e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1089.7151353899053 Forces: 1 -2.35588841e+01 -2.09740219e+01 -1.80460672e+01 2 -7.23984629e+00 -1.39488180e+01 -4.01525007e+01 3 -5.80990025e+00 -3.77296042e+01 -6.16258925e+00 4 -4.13912354e+01 -1.19851310e+01 -6.15673586e+00 5 1.57381496e+00 -2.59039481e+01 -2.95526175e+01 6 2.89265291e+01 -2.72646723e-01 -2.31433027e+01 7 2.44433693e+01 -2.69557039e+01 1.88613807e-01 8 1.46780995e+01 -1.48314668e+01 -6.23527326e+00 9 -2.88133821e+01 6.97510944e+00 -3.05092379e+01 10 -1.28678104e+01 3.51451689e+01 -2.58271695e+01 11 -6.20901991e+00 1.52687557e+01 -1.05083502e+01 12 -3.18984479e+01 3.17855375e+01 -1.42223694e+01 13 1.41641864e+01 4.78405909e-01 -3.67193372e+01 14 2.38725031e+01 1.52650599e+01 -2.09628600e+01 15 3.61509651e+01 9.47161451e+00 -7.42589680e+00 16 9.86735134e+00 3.64695771e+01 1.55109686e+00 17 -3.14306673e+01 -2.64241257e+01 -5.33696659e+00 18 -9.48611996e+00 -1.25868404e+01 1.49503586e+01 19 5.73634070e+00 -3.10287475e+01 2.67660799e+01 20 -2.77307997e+01 3.14893374e+00 3.04722263e+01 21 1.22650574e+01 -3.18742725e+01 9.19506432e+00 22 3.47820327e+01 -8.77794589e+00 8.46787326e+00 23 1.61168012e+01 -1.34031891e+01 1.38703637e+01 24 1.02764325e+01 -7.74862421e+00 3.27663570e+01 25 -3.80654302e+01 -3.70497433e-01 1.13976427e+01 26 1.06734579e+00 3.98386471e+01 8.57924149e+00 27 -6.24836178e+00 7.60765046e+00 3.85482770e+01 28 -2.79042923e+01 1.76814924e+01 2.62502147e+01 29 1.54710286e+01 1.77130577e+01 1.22559305e+01 30 2.41497338e+01 2.15081865e+01 1.24796582e+00 31 2.34784178e+01 1.97263432e+00 2.12130269e+01 32 1.63418829e+00 2.44857521e+01 2.32409414e+01 MIXED STRUCTURE (pbc=False)-- Species = O Si (Configuration in file "config-F-OSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 159.5826342763422 Forces: 1 -6.66703800e+00 -2.84157811e+00 5.70046209e+00 2 -3.63056381e+00 9.37203234e+00 -1.00878668e+01 3 -1.20494357e+01 -1.86439504e+01 -2.82861365e+01 4 -1.91381539e+01 9.71871006e-01 3.57162889e+00 5 -5.31370525e+00 -3.51519827e-01 -1.23685691e+00 6 4.18687176e+01 -3.90373366e+00 -2.62618336e+01 7 8.34416708e+00 -1.70741932e+01 -9.31396924e+00 8 -5.94562377e+00 9.09654623e+00 2.30085863e+01 9 1.35419477e+00 -1.12121007e+01 -1.60636025e+01 10 5.69671840e+01 8.47155053e+00 -5.12201031e+01 11 -2.31035357e+01 1.04372456e+01 -8.17725068e+00 12 -4.51885705e+01 2.27773802e-01 4.72749879e+01 13 -9.52251322e+00 2.21537879e+01 -1.59142162e+01 14 1.19737779e+01 7.22444943e+00 -1.68683158e+01 15 8.89766345e+00 -1.55400526e+01 -2.38212005e+01 16 -2.29548602e+01 2.25600655e+01 -9.17458363e+00 17 -5.68654730e+01 -1.63705405e+01 -1.63533393e+01 18 3.45907868e+00 4.98525181e+01 -2.04781970e+01 19 1.75028956e+01 -7.37180697e+00 5.80113196e+01 20 -1.86632644e-01 -2.33476242e+01 3.43324091e+00 21 2.34734722e+01 -4.55156024e+01 1.40845678e+01 22 1.37597553e+01 -5.29812523e-02 1.36761353e+00 23 -1.37639982e+01 -9.84365333e+00 8.37745583e+00 24 3.41166303e+01 2.87075624e+01 3.11336751e+01 25 -8.89820223e+00 2.44952427e+00 -1.19447093e+01 26 6.55120845e+01 -9.39955720e+00 -5.83492242e+01 27 -3.16274156e+00 1.13363817e+01 1.11650289e+01 28 -5.23742616e+01 -8.34054749e+00 6.73960409e+01 29 -1.66796911e+01 -1.09304551e+00 2.19701617e+01 30 1.48841540e+01 1.71742092e+01 1.11364422e+01 31 -3.26311700e+00 1.89055412e+00 2.07846315e+01 32 6.59434209e+00 -1.10235848e+01 -4.86443807e+00 MIXED STRUCTURE (pbc=True)-- Species = O Si (Configuration in file "config-T-OSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 270.1835506407234 Forces: 1 2.12766192e+01 -1.02172549e+01 -7.98097416e+00 2 9.05409940e+00 -6.14046779e+00 1.51999568e+00 3 2.17994094e+00 5.59671281e+00 -1.43339351e+01 4 -1.45122271e+01 1.03341021e+01 1.77763658e+01 5 -1.96896178e+01 1.75517802e+01 -5.30180243e+00 6 2.52033019e+01 -7.93977448e+00 -3.60672827e+01 7 1.42376228e+00 -2.12590444e+00 5.24177537e+00 8 -5.39815609e+00 5.34322092e+00 2.08938810e+01 9 -2.10291874e+00 -1.48527322e+00 -1.41862434e+01 10 5.76764556e+01 -9.55823334e+00 -3.47044368e+01 11 -1.34655749e+01 1.05782141e+01 -1.06087902e+00 12 -6.33039155e+01 -1.89271027e+01 4.51565954e+01 13 -6.15172901e+00 2.27433844e+01 -1.23476976e+01 14 1.60277801e+01 -1.03251251e+01 -1.65554727e+01 15 7.93998598e+00 -1.50916748e+01 -2.13006261e+01 16 -2.79658427e+01 9.68662722e+00 1.67850620e+00 17 -7.31763021e+01 1.20251125e+01 -2.37474933e+01 18 -6.59896366e-01 5.02637287e+01 -1.98075965e+01 19 2.43391886e+01 1.68394189e+01 5.93883405e+01 20 8.18329178e+00 -1.42631951e+01 -4.72103104e+00 21 2.89643350e+01 -4.40585281e+01 5.80921921e+00 22 1.03042065e+01 -6.62492258e+00 -2.06032150e+00 23 -1.84690651e+01 -1.11871871e+01 -4.68964143e+00 24 3.28683478e+01 2.71439561e+01 2.71381863e+01 25 2.01037162e+01 1.21139972e+01 -7.06007185e+00 26 6.11072152e+01 -3.30490895e+01 -6.16851680e+01 27 -5.22573076e-01 2.12285312e+01 -5.10946602e+00 28 -8.43234026e+01 -3.58936874e+01 5.51143114e+01 29 -1.79689416e+01 5.70342437e-01 2.25460960e+01 30 1.51209865e+01 1.56941329e+01 1.31734816e+01 31 -8.63795222e+00 7.05220372e-01 1.39569729e+01 32 1.45748821e+01 -1.15310615e+01 3.32641233e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed. === Verification check vc-memory-leak end (2022-11-29 19:08:38) ===