!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 = 2207.6620809980536 Forces: 1 -2.04418391e+01 -2.87631064e+01 -3.30957396e+01 2 -5.84160617e+00 -4.22405784e+00 -3.54741889e+01 3 4.23170153e+00 -3.46833428e+01 -7.75520511e+00 4 -3.21798739e+01 1.33693414e+01 2.85182316e+00 5 5.94335509e+00 -3.44205828e+01 -2.36481255e+01 6 2.50621521e+01 -2.55361799e+00 -2.80573198e+01 7 2.62686195e+01 -3.88841744e+01 -2.18015230e+01 8 2.65188283e+00 -2.05001543e+01 -4.21955768e+00 9 -2.70154807e+01 6.62437608e+00 -3.11128475e+01 10 -1.57252476e+01 3.99212521e+01 -3.66722160e+01 11 -2.49277780e+01 -6.13186468e+00 -6.37821746e+00 12 -3.07972957e+01 3.25274807e+01 -1.20030333e+01 13 1.06437550e+01 -4.22676149e+00 -5.64553875e+01 14 2.32526229e+01 2.42343463e+01 -2.13603110e+01 15 4.95410674e+01 -1.29664403e+00 -1.77173586e+00 16 1.30945073e+01 5.42676258e+01 3.70042378e+00 17 -3.81655869e+01 -2.70674835e+01 4.03971331e+00 18 3.73820207e-01 4.57176653e+00 4.67611482e+00 19 6.07534953e+00 -4.08265248e+01 3.06789984e+01 20 -3.23475373e+01 7.91108230e+00 2.90652075e+01 21 -5.62183828e+00 -3.63589467e+01 1.41399150e+01 22 4.18443173e+01 1.38267564e+01 1.71152113e+01 23 2.40731961e+01 -1.77893270e+01 2.48829274e+01 24 1.16719719e+00 -1.98680587e+00 3.14674053e+01 25 -3.79982049e+01 -8.23382646e+00 7.35222598e+00 26 -1.09774443e+01 5.12418834e+01 -2.37681775e+00 27 2.24384590e+00 -2.44634111e+01 4.01294746e+01 28 -4.16813990e+01 3.72848245e+01 2.40568359e+01 29 1.29612817e+01 -9.29740933e+00 1.90975593e+01 30 3.00619387e+01 3.08132849e+01 -1.41415346e+00 31 3.46327489e+01 -6.11527322e+00 2.94714042e+01 32 9.59777261e+00 3.12292942e+01 4.08711395e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1756.628699781041 Forces: 1 -2.03865460e+01 -2.87147931e+01 -3.30457989e+01 2 -5.82919285e+00 -4.20360340e+00 -3.54166393e+01 3 4.25368897e+00 -3.46271751e+01 -7.74006730e+00 4 -3.21218531e+01 1.33920587e+01 2.87532001e+00 5 5.92868157e+00 -3.43675116e+01 -2.35997446e+01 6 2.50066093e+01 -2.52796440e+00 -2.80009592e+01 7 2.62191189e+01 -3.88376916e+01 -2.17876721e+01 8 2.63564182e+00 -2.04880095e+01 -4.20434694e+00 9 -2.69697423e+01 6.60899036e+00 -3.10558398e+01 10 -1.57127742e+01 3.98667075e+01 -3.66226300e+01 11 -2.49106612e+01 -6.14919027e+00 -6.35725012e+00 12 -3.07439703e+01 3.24755994e+01 -1.19863623e+01 13 1.06270303e+01 -4.24927261e+00 -5.64085500e+01 14 2.31961081e+01 2.41795579e+01 -2.13111022e+01 15 4.94912107e+01 -1.31449167e+00 -1.74882339e+00 16 1.30814394e+01 5.42164605e+01 3.71740522e+00 17 -3.81095402e+01 -2.70153030e+01 4.02760039e+00 18 3.93722119e-01 4.59595388e+00 4.65483374e+00 19 6.10325606e+00 -4.07709144e+01 3.06302792e+01 20 -3.22932973e+01 7.93576020e+00 2.90099836e+01 21 -5.64601848e+00 -3.63048965e+01 1.41202373e+01 22 4.17831047e+01 1.38502463e+01 1.71033521e+01 23 2.40150547e+01 -1.77429104e+01 2.48280586e+01 24 1.14763283e+00 -1.96905217e+00 3.14080806e+01 25 -3.79507797e+01 -8.25611484e+00 7.33958512e+00 26 -1.09648880e+01 5.11884243e+01 -2.39891402e+00 27 2.26974175e+00 -2.44883060e+01 4.00741954e+01 28 -4.16326129e+01 3.72348111e+01 2.40023984e+01 29 1.29488142e+01 -9.31708575e+00 1.90825776e+01 30 3.00040350e+01 3.07608170e+01 -1.42803874e+00 31 3.45830765e+01 -6.14177113e+00 2.94234187e+01 32 9.58390971e+00 3.11806704e+01 4.08154131e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7425.61355509286 Forces: 1 -4.42789357e+01 -5.28238945e+01 -4.47589058e+01 2 -1.36625860e+01 -1.26107732e+01 -7.52174608e+01 3 -2.54093475e+01 -8.05526711e+01 -1.70030557e+01 4 -8.03350349e+01 -1.76333068e+01 -2.72481239e+01 5 1.58415431e+01 -7.12666973e+01 -5.90081931e+01 6 6.70125585e+01 -2.37501070e+01 -5.86612187e+01 7 6.05730964e+01 -6.13415012e+01 -1.45023037e+01 8 1.63960098e+01 -2.00248930e+01 -2.25026374e+01 9 -5.75056864e+01 2.05640997e+01 -6.05462507e+01 10 -1.26984290e+01 5.91484503e+01 -6.42702286e+01 11 -2.49773688e+01 1.53780299e+01 -3.09927613e+01 12 -5.85409354e+01 6.33720500e+01 -1.01431031e+01 13 2.96113109e+01 1.75772465e+01 -7.43076027e+01 14 4.02504275e+01 5.42099135e+01 -4.53493470e+01 15 7.70050074e+01 2.70937744e+01 -2.01096580e+01 16 -1.43741400e+01 7.33699108e+01 2.92960230e+01 17 -6.04496273e+01 -5.93324413e+01 2.18480546e+01 18 -2.96234706e+01 -1.79282627e+01 1.81517816e+01 19 -1.87499893e+01 -5.69777579e+01 6.42129635e+01 20 -6.14525985e+01 -1.36135347e+01 6.20550609e+01 21 1.33137151e+01 -7.62502548e+01 2.68191758e+01 22 8.23105611e+01 -2.14229826e+01 1.01314646e+01 23 5.12280052e+01 -4.77880610e+01 5.36517431e+01 24 1.56306136e+01 -1.00766579e+01 6.28502516e+01 25 -7.97124544e+01 1.70960361e+01 1.53558295e+01 26 5.45918272e+01 6.91471990e+01 1.89360884e+01 27 -1.28699129e+01 3.35289923e+01 7.31635241e+01 28 -4.69110319e+01 4.67183130e+01 4.32173962e+01 29 2.72733610e+01 2.08485128e+01 3.82207879e+01 30 3.18612971e+01 5.97762352e+01 3.94928063e+01 31 6.65598790e+01 1.14914699e+01 6.70131552e+01 32 -7.90766437e+00 5.40735635e+01 -1.97952557e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5621.706427981135 Forces: 1 -4.40852306e+01 -5.26062437e+01 -4.45605391e+01 2 -1.36136390e+01 -1.25326812e+01 -7.50096508e+01 3 -2.53326508e+01 -8.03309320e+01 -1.69211892e+01 4 -8.01070247e+01 -1.75607345e+01 -2.71518817e+01 5 1.57774318e+01 -7.10369996e+01 -5.88126365e+01 6 6.67934274e+01 -2.36585955e+01 -5.84660721e+01 7 6.03785074e+01 -6.11347887e+01 -1.44357932e+01 8 1.63346989e+01 -1.99478619e+01 -2.24279885e+01 9 -5.72763768e+01 2.04700622e+01 -6.03132899e+01 10 -1.26486186e+01 5.89486212e+01 -6.40471381e+01 11 -2.49017546e+01 1.53297355e+01 -3.09002794e+01 12 -5.83234929e+01 6.31589064e+01 -1.00945614e+01 13 2.95125926e+01 1.75284036e+01 -7.40963878e+01 14 4.00615919e+01 5.39774203e+01 -4.51298200e+01 15 7.67665180e+01 2.70162720e+01 -2.00179724e+01 16 -1.44026729e+01 7.31657972e+01 2.93458604e+01 17 -6.02197949e+01 -5.91262924e+01 2.17868696e+01 18 -2.95450687e+01 -1.78804247e+01 1.80990315e+01 19 -1.86941337e+01 -5.67817982e+01 6.39754415e+01 20 -6.12439140e+01 -1.35727848e+01 6.18472307e+01 21 1.32390383e+01 -7.60498753e+01 2.67305677e+01 22 8.20715895e+01 -2.13367766e+01 1.00834076e+01 23 5.10146441e+01 -4.76021126e+01 5.34398666e+01 24 1.55713740e+01 -1.00285713e+01 6.26488182e+01 25 -7.94765755e+01 1.70470218e+01 1.53139328e+01 26 5.46235911e+01 6.89515905e+01 1.88545993e+01 27 -1.28078742e+01 3.34257993e+01 7.29319146e+01 28 -4.66999245e+01 4.64971164e+01 4.29893875e+01 29 2.71894792e+01 2.07850563e+01 3.81363026e+01 30 3.16711443e+01 5.95702286e+01 3.93964250e+01 31 6.63486448e+01 1.14302584e+01 6.67848741e+01 32 -7.97552710e+00 5.38851836e+01 -1.99793295e+01 MIXED STRUCTURE (pbc=False)-- Species = O Si (Configuration in file "config-F-OSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 347.4280088855186 Forces: 1 -1.40088661e+01 -2.34029150e+00 9.87782932e+00 2 -7.44839118e+00 -8.28986455e-02 -2.73174316e+00 3 1.29789122e+01 -9.04083455e+00 -3.65686641e+01 4 -4.51088565e+00 1.80059201e+01 -8.18874048e+00 5 -6.50929361e+00 -9.51618732e-01 2.42170707e+00 6 1.04519387e+01 -1.49904913e+00 8.58723956e+00 7 -1.11124797e+00 -2.61929920e+00 -1.97209885e+00 8 1.14464176e+01 1.48043427e+01 5.51802847e+00 9 1.05367299e+01 -1.21456912e+01 -6.18998720e+00 10 4.24284462e+01 -1.54825844e+00 -1.21012135e+01 11 -3.91987199e+01 7.84565929e+00 -1.80565938e+01 12 -1.03080692e+01 -6.61110847e+00 2.53028227e+01 13 -9.43955774e-01 1.03511897e+01 1.52640639e+01 14 1.26252859e+01 1.70184279e+01 -2.99548494e+01 15 6.18583711e+00 -2.09565662e+01 -2.51481300e+01 16 -3.51341032e+01 3.04968524e+01 -1.80369072e+01 17 -1.73504340e+01 -3.48654423e+00 1.18979626e+01 18 7.18436392e+00 4.50272583e+01 1.24928953e+01 19 1.02603109e+00 9.41856669e+00 1.20932111e+01 20 -3.85174403e+00 -2.10276007e+01 3.25310634e+00 21 2.92220680e+01 -1.06868565e+01 6.20014203e-01 22 -2.26161857e+00 -2.77986899e+01 -1.07505510e+01 23 -1.30491168e+01 -1.92284764e+01 1.37667715e+01 24 2.01298137e+01 2.83949230e+01 5.46457267e+00 25 -1.93304095e+01 -3.75729791e+00 -1.29735370e+01 26 2.84512735e+01 -1.62480986e+01 -1.58098443e+01 27 -1.17211324e+01 -8.89033721e+00 1.23856183e+01 28 -7.04964834e+00 -1.26663304e+01 1.39288589e+01 29 -2.95337992e+01 -7.45932324e+00 1.37524133e+01 30 1.94005249e+01 2.38059840e+01 1.32501752e+01 31 -8.96853972e-01 4.06655353e+00 3.43856503e+01 32 1.21506465e+01 -2.01905062e+01 -1.57800808e+01 MIXED STRUCTURE (pbc=True)-- Species = O Si (Configuration in file "config-T-OSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -312.1223621402698 Forces: 1 2.47834759e+01 -9.32948672e+00 5.73011159e+00 2 6.67117845e+00 -1.62988065e+00 -1.78166640e+00 3 1.22403149e+01 -1.29682462e+00 -3.43436424e+01 4 -2.18193872e+01 1.69209828e+01 -7.16735482e-01 5 -2.53505463e+01 7.59159645e+00 3.75148625e+00 6 7.68072302e+00 -1.66995600e+01 -1.09943022e+01 7 1.48720453e+01 3.05303096e+01 1.57249320e+01 8 1.03881296e+01 7.31715470e+00 9.13822901e-01 9 4.28683392e+00 -7.27671712e+00 -1.49972051e+01 10 3.32661154e+01 -2.58931641e+00 -1.07184386e+01 11 -1.96974833e+01 5.64338725e+00 -9.40600000e+00 12 -4.30167261e+01 -7.27986180e+00 1.78391163e+01 13 -5.19331528e+00 1.17405224e+01 2.27202424e+00 14 2.23304947e+01 -5.40613563e+00 -1.47492986e+01 15 7.21748226e+00 -2.33493418e+01 -2.12423714e+01 16 -3.98274451e+01 2.29837812e+01 -5.85514952e+00 17 -4.58563109e+01 5.59767081e+00 8.05792953e+00 18 -2.23236427e+00 4.38225271e+01 1.44051939e+01 19 1.86652016e+00 3.35364841e+01 3.07689990e+01 20 1.39621470e+01 -6.11729185e+00 1.23204233e+00 21 3.35191124e+01 -1.84718719e+01 -9.42859464e+00 22 1.11995807e+00 -2.48747005e+01 -1.83127693e+01 23 -1.41253048e+01 -7.48065302e+00 -8.09761739e+00 24 1.69633218e+01 2.17447897e+01 1.08796038e+01 25 2.35708394e+01 -1.07072720e+01 -8.85786274e+00 26 1.62828924e+01 -3.09502019e+01 -1.79626799e+01 27 -3.54429795e-01 -8.43974760e+00 1.64832692e+01 28 -3.92736044e+01 -2.13137782e+01 1.13619695e+01 29 -2.54430083e+01 -8.27456753e+00 1.19049899e+01 30 2.04163509e+01 1.73031818e+01 1.11645551e+01 31 -1.00716350e+01 -3.19665202e-01 2.36928102e+01 32 2.08236252e+01 -1.29255135e+01 1.28147828e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.