Enter a model name: === Verification check vc-memory-leak start (2022-11-29 20:36:29) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_001 Supported species : C Fe Nb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -12.567902500096817 Forces: 1 -7.62163788e+00 4.47215446e-01 -3.83554618e+00 2 -2.78049788e+00 1.02470630e+01 -1.59353185e+01 3 -1.36772656e+00 -9.31721546e+00 1.53784431e+01 4 -8.39344514e+00 -4.33299653e+00 1.21039347e+00 5 1.08527160e+01 -7.37615106e+00 -2.79755617e+00 6 4.55136959e+00 -4.56115251e+00 -5.69703726e+00 7 -8.56913236e+00 3.84955448e-01 1.38631281e+01 8 -3.24064527e+00 -1.89254693e+01 3.32352952e+00 9 -7.33814517e+00 -5.16372000e+00 -1.53382698e+01 10 5.62835155e+00 1.65504082e+01 -1.42785849e+01 11 -1.44136409e+01 -2.26839631e+01 -3.18655774e+00 12 -1.66244373e+01 1.41016602e+01 7.71979845e+00 13 -8.00965909e+00 7.17836640e+00 -3.09845148e+01 14 8.48642883e+00 6.57637362e+00 -4.75111725e+00 15 3.88273367e+01 -5.07799675e+00 8.05031453e+00 16 -2.35056402e+00 3.00297145e+01 1.01254138e+00 17 -1.09254307e+01 -6.98260835e+00 -7.24579404e+00 18 8.13375574e+00 5.08957568e+00 -5.57260517e+00 19 6.04719361e+00 -9.63100403e+00 8.80983718e+00 20 -5.97220432e+00 7.09445908e+00 9.41913190e+00 21 -1.18035299e+01 -2.56449084e+01 -1.21431346e+01 22 3.19423554e+01 1.98759889e+01 -6.14619758e+00 23 -8.18384062e-01 -2.48620678e+00 6.06629843e+00 24 1.73389260e-01 7.57845315e+00 8.01535426e+00 25 -1.07728644e+00 -1.27885394e+01 -7.68237693e+00 26 7.79513641e+00 1.61264363e+01 -3.69415502e+00 27 -7.09165041e+00 -2.23609427e+00 -2.12707857e+00 28 -1.83415587e+01 1.06265664e+01 2.87472069e+01 29 -2.86911648e+00 -3.00810604e+01 1.24957100e+01 30 1.09387515e+01 7.82720155e+00 -2.67382646e+00 31 4.40221083e+00 -4.65707541e+00 1.29640918e+00 32 1.82969719e+00 1.22117241e+01 1.86815745e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -12.567902500096817 Forces: 1 -7.62163788e+00 4.47215446e-01 -3.83554618e+00 2 -2.78049788e+00 1.02470630e+01 -1.59353185e+01 3 -1.36772656e+00 -9.31721546e+00 1.53784431e+01 4 -8.39344514e+00 -4.33299653e+00 1.21039347e+00 5 1.08527160e+01 -7.37615106e+00 -2.79755617e+00 6 4.55136959e+00 -4.56115251e+00 -5.69703726e+00 7 -8.56913236e+00 3.84955448e-01 1.38631281e+01 8 -3.24064527e+00 -1.89254693e+01 3.32352952e+00 9 -7.33814517e+00 -5.16372000e+00 -1.53382698e+01 10 5.62835155e+00 1.65504082e+01 -1.42785849e+01 11 -1.44136409e+01 -2.26839631e+01 -3.18655774e+00 12 -1.66244373e+01 1.41016602e+01 7.71979845e+00 13 -8.00965909e+00 7.17836640e+00 -3.09845148e+01 14 8.48642883e+00 6.57637362e+00 -4.75111725e+00 15 3.88273367e+01 -5.07799675e+00 8.05031453e+00 16 -2.35056402e+00 3.00297145e+01 1.01254138e+00 17 -1.09254307e+01 -6.98260835e+00 -7.24579404e+00 18 8.13375574e+00 5.08957568e+00 -5.57260517e+00 19 6.04719361e+00 -9.63100403e+00 8.80983718e+00 20 -5.97220432e+00 7.09445908e+00 9.41913190e+00 21 -1.18035299e+01 -2.56449084e+01 -1.21431346e+01 22 3.19423554e+01 1.98759889e+01 -6.14619758e+00 23 -8.18384062e-01 -2.48620678e+00 6.06629843e+00 24 1.73389260e-01 7.57845315e+00 8.01535426e+00 25 -1.07728644e+00 -1.27885394e+01 -7.68237693e+00 26 7.79513641e+00 1.61264363e+01 -3.69415502e+00 27 -7.09165041e+00 -2.23609427e+00 -2.12707857e+00 28 -1.83415587e+01 1.06265664e+01 2.87472069e+01 29 -2.86911648e+00 -3.00810604e+01 1.24957100e+01 30 1.09387515e+01 7.82720155e+00 -2.67382646e+00 31 4.40221083e+00 -4.65707541e+00 1.29640918e+00 32 1.82969719e+00 1.22117241e+01 1.86815745e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 154.18969291382487 Forces: 1 -2.50198783e+01 -1.98999666e+01 -2.51480453e+01 2 2.24297092e+00 1.89920139e+01 -3.08508523e+01 3 8.00915284e+00 -2.79209251e+01 1.39335934e+01 4 -2.91595497e+01 -1.22493708e+01 7.76320686e+00 5 1.82972631e+01 -2.39299012e+01 -1.70563757e+01 6 1.25173215e+01 -5.20310609e+00 -1.10357348e+01 7 7.16352467e+00 -1.05956522e+01 -2.09776862e+00 8 1.75539902e+00 -1.33662716e+01 3.92164784e+00 9 -2.83120803e+01 2.38592895e+00 -3.54368746e+01 10 -3.34023942e+00 1.73838679e+01 -1.71179202e+01 11 6.69840374e+00 -1.00376409e+01 3.43626763e+00 12 -2.66526884e+01 2.43493066e+01 -4.11909774e+00 13 -1.82398879e+01 -9.25846147e+00 -3.82238976e+01 14 3.16526982e+01 3.52602587e+01 -2.02243625e+01 15 3.90811910e+01 -1.55218488e+01 -1.87503679e+01 16 -6.53099427e+00 4.62783493e+01 -1.22404094e+01 17 -2.56241231e+01 -2.38763950e+01 -7.66731982e+00 18 1.00358298e+01 2.08271086e+01 -1.59436104e+01 19 1.19817258e+01 -3.68559161e+01 3.24071923e+01 20 -2.87578483e+01 1.99117363e+01 2.38675482e+01 21 8.43102136e+00 -2.00199523e+01 -1.00388991e+01 22 2.55985820e+01 -2.56736502e+01 8.94527693e+00 23 1.98574226e+01 -1.46201964e+01 7.97960028e+00 24 7.30480166e-01 1.83257950e+01 2.00536558e+01 25 -2.08363338e+01 5.17599313e+00 1.84043888e+01 26 -1.55523340e+00 2.57790846e+01 1.16841036e+01 27 7.44442232e+00 -1.49823959e+01 1.99022237e+01 28 -2.49611128e+01 1.45883427e+01 7.20661142e+00 29 -2.98902165e+01 -2.90383907e+01 2.80535178e+01 30 3.99979881e+01 4.23159818e+01 9.14326272e+00 31 1.79818813e+01 -8.15860123e+00 2.64469111e+01 32 -5.97092514e-01 2.96348752e+01 2.28025276e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 154.18969291382487 Forces: 1 -2.50198783e+01 -1.98999666e+01 -2.51480453e+01 2 2.24297092e+00 1.89920139e+01 -3.08508523e+01 3 8.00915284e+00 -2.79209251e+01 1.39335934e+01 4 -2.91595497e+01 -1.22493708e+01 7.76320686e+00 5 1.82972631e+01 -2.39299012e+01 -1.70563757e+01 6 1.25173215e+01 -5.20310609e+00 -1.10357348e+01 7 7.16352467e+00 -1.05956522e+01 -2.09776862e+00 8 1.75539902e+00 -1.33662716e+01 3.92164784e+00 9 -2.83120803e+01 2.38592895e+00 -3.54368746e+01 10 -3.34023942e+00 1.73838679e+01 -1.71179202e+01 11 6.69840374e+00 -1.00376409e+01 3.43626763e+00 12 -2.66526884e+01 2.43493066e+01 -4.11909774e+00 13 -1.82398879e+01 -9.25846147e+00 -3.82238976e+01 14 3.16526982e+01 3.52602587e+01 -2.02243625e+01 15 3.90811910e+01 -1.55218488e+01 -1.87503679e+01 16 -6.53099427e+00 4.62783493e+01 -1.22404094e+01 17 -2.56241231e+01 -2.38763950e+01 -7.66731982e+00 18 1.00358298e+01 2.08271086e+01 -1.59436104e+01 19 1.19817258e+01 -3.68559161e+01 3.24071923e+01 20 -2.87578483e+01 1.99117363e+01 2.38675482e+01 21 8.43102136e+00 -2.00199523e+01 -1.00388991e+01 22 2.55985820e+01 -2.56736502e+01 8.94527693e+00 23 1.98574226e+01 -1.46201964e+01 7.97960028e+00 24 7.30480166e-01 1.83257950e+01 2.00536558e+01 25 -2.08363338e+01 5.17599313e+00 1.84043888e+01 26 -1.55523340e+00 2.57790846e+01 1.16841036e+01 27 7.44442232e+00 -1.49823959e+01 1.99022237e+01 28 -2.49611128e+01 1.45883427e+01 7.20661142e+00 29 -2.98902165e+01 -2.90383907e+01 2.80535178e+01 30 3.99979881e+01 4.23159818e+01 9.14326272e+00 31 1.79818813e+01 -8.15860123e+00 2.64469111e+01 32 -5.97092514e-01 2.96348752e+01 2.28025276e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = -68.15839725682453 Forces: 1 -4.01655778e+00 -3.65763410e+00 -5.60138895e+00 2 -4.78569575e+00 -1.76108070e-01 -1.29674935e+01 3 5.42103088e+00 -8.91090782e+00 4.20327886e+00 4 -8.54170365e+00 5.24847426e+00 5.53637530e-01 5 2.75200354e+00 -5.22709715e+00 -1.68244192e+00 6 1.90949289e+00 8.18209908e-01 -7.31610351e-01 7 7.70786823e-01 -7.80597057e-01 -5.03355222e-02 8 9.50163566e+00 -1.22385093e+00 5.87231890e+00 9 -1.20730109e+00 4.05161209e-01 -2.69520300e+00 10 3.76412108e-01 1.82996453e+00 -1.90390425e+00 11 -1.04339133e+00 1.27301175e+00 -4.46971972e+00 12 -5.95341887e+00 5.78520790e+00 -5.28132939e+00 13 1.78055648e+00 2.35498987e+00 -5.65296378e+00 14 6.34733569e-01 2.07113672e+00 -2.38490566e+00 15 4.80785063e+00 -2.91381143e+00 -2.27066194e+00 16 -4.46900449e+00 8.48706906e+00 -6.35877011e+00 17 -4.05442953e+00 -2.60354669e+00 3.36689950e+00 18 -2.23128117e+00 -3.05985515e+00 3.43365004e+00 19 8.97119854e-01 -8.92823113e-01 2.16480699e+00 20 -1.21703127e+00 -2.17683217e-01 1.20507871e+00 21 -8.59208957e-01 -4.49983815e+00 -1.04721186e+00 22 7.09028840e+00 -2.52561952e+00 -3.77686821e+00 23 1.29756459e+00 -1.75798765e+00 1.55639136e+00 24 -3.47619725e+00 -2.25571197e+00 7.18331527e+00 25 -1.17029125e+01 -7.55188782e+00 2.36305708e+00 26 5.55445003e+00 1.13092427e+01 -1.43970597e-01 27 2.08705401e+00 -4.02835520e+00 6.78420128e+00 28 -5.18047506e+00 5.52457234e+00 4.47515573e+00 29 -3.32978791e+00 -5.53811491e+00 -2.49619249e+00 30 1.34429406e+01 8.35105083e+00 -1.57960383e+00 31 1.24605611e+01 -6.68442404e+00 9.81107319e+00 32 -8.71608457e+00 1.10477629e+01 8.12171067e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = -68.15839725682453 Forces: 1 -4.01655778e+00 -3.65763410e+00 -5.60138895e+00 2 -4.78569575e+00 -1.76108070e-01 -1.29674935e+01 3 5.42103088e+00 -8.91090782e+00 4.20327886e+00 4 -8.54170365e+00 5.24847426e+00 5.53637530e-01 5 2.75200354e+00 -5.22709715e+00 -1.68244192e+00 6 1.90949289e+00 8.18209908e-01 -7.31610351e-01 7 7.70786823e-01 -7.80597057e-01 -5.03355222e-02 8 9.50163566e+00 -1.22385093e+00 5.87231890e+00 9 -1.20730109e+00 4.05161209e-01 -2.69520300e+00 10 3.76412108e-01 1.82996453e+00 -1.90390425e+00 11 -1.04339133e+00 1.27301175e+00 -4.46971972e+00 12 -5.95341887e+00 5.78520790e+00 -5.28132939e+00 13 1.78055648e+00 2.35498987e+00 -5.65296378e+00 14 6.34733569e-01 2.07113672e+00 -2.38490566e+00 15 4.80785063e+00 -2.91381143e+00 -2.27066194e+00 16 -4.46900449e+00 8.48706906e+00 -6.35877011e+00 17 -4.05442953e+00 -2.60354669e+00 3.36689950e+00 18 -2.23128117e+00 -3.05985515e+00 3.43365004e+00 19 8.97119854e-01 -8.92823113e-01 2.16480699e+00 20 -1.21703127e+00 -2.17683217e-01 1.20507871e+00 21 -8.59208957e-01 -4.49983815e+00 -1.04721186e+00 22 7.09028840e+00 -2.52561952e+00 -3.77686821e+00 23 1.29756459e+00 -1.75798765e+00 1.55639136e+00 24 -3.47619725e+00 -2.25571197e+00 7.18331527e+00 25 -1.17029125e+01 -7.55188782e+00 2.36305708e+00 26 5.55445003e+00 1.13092427e+01 -1.43970597e-01 27 2.08705401e+00 -4.02835520e+00 6.78420128e+00 28 -5.18047506e+00 5.52457234e+00 4.47515573e+00 29 -3.32978791e+00 -5.53811491e+00 -2.49619249e+00 30 1.34429406e+01 8.35105083e+00 -1.57960383e+00 31 1.24605611e+01 -6.68442404e+00 9.81107319e+00 32 -8.71608457e+00 1.10477629e+01 8.12171067e+00 MIXED STRUCTURE (pbc=False)-- Species = C Fe Nb (Configuration in file "config-F-CFeNb.xyz") ----------------------------------------------------------------------------------------------------- Energy = -39.157008362419774 Forces: 1 -2.25000990e+00 -5.71192675e+00 -2.24115033e+00 2 1.12166516e+01 -9.31640235e+00 -2.06878866e+01 3 1.13164752e+01 -3.15746139e+01 -2.02844460e+01 4 -2.74977621e+01 -1.67522565e+00 7.32592229e+00 5 -6.49905538e+00 -7.83286028e+00 -6.08987862e+00 6 1.11363587e+01 6.29684346e+00 -1.33264569e+01 7 5.44115429e+00 -1.17083904e+01 2.23063412e+00 8 -1.12000001e+01 -1.99615027e+01 -1.03540743e+01 9 -2.67368297e+01 1.44512381e+01 -2.63137762e+01 10 -5.75109028e-02 8.44813785e+00 -6.46442137e+00 11 7.36045472e+00 7.61853043e+00 1.31354156e+01 12 7.97901540e-01 4.55323205e+00 8.67271697e+00 13 4.65597189e+00 4.99775949e-01 -1.29487808e+01 14 4.36597155e+00 4.53042432e+00 -9.02385933e+00 15 3.14980189e+01 1.00896913e+01 -4.53540708e+00 16 -4.77047491e+00 1.52439833e+01 -2.84623070e+00 17 -2.45258274e+01 -1.23510192e+01 6.40664310e+00 18 -7.62313390e+00 8.92420854e+00 -8.44426212e+00 19 6.73977720e+00 -1.39948736e+01 1.58847412e+01 20 -2.20963706e+01 -1.47933565e+00 1.40034289e+01 21 8.75238284e+00 -1.06745941e+01 2.70556255e+00 22 1.65124001e+01 1.69729096e-01 1.16508428e+01 23 2.07270145e+00 -2.69856186e+00 4.67173329e+00 24 1.68360049e+01 3.61731673e+00 1.55146484e+01 25 -2.31010062e+01 2.69631948e+00 -1.68934930e+01 26 3.89703684e+00 1.07993138e+01 -1.48274967e+01 27 1.71878793e+01 1.17993285e+01 2.86631981e+01 28 -1.38941583e+01 6.38624566e+00 1.46526079e+01 29 -1.52919886e+00 3.81188351e+00 8.87171934e+00 30 1.01399281e+01 8.85031848e+00 4.92777438e+00 31 6.32586417e+00 -7.25455091e+00 8.27838254e+00 32 -4.47159519e+00 7.44733668e+00 7.68564874e+00 MIXED STRUCTURE (pbc=True)-- Species = C Fe Nb (Configuration in file "config-T-CFeNb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4.340928043115717 Forces: 1 -1.35796752e+00 -7.00504038e+00 3.18652697e+00 2 1.31683682e+01 -3.85674231e-01 -3.75585033e+00 3 1.37712445e+01 -1.88158618e+01 -2.83244239e+01 4 -1.26226579e+01 -9.46962563e-02 8.30912110e+00 5 -1.06252427e+01 -5.23690962e+00 -5.60901601e+00 6 8.88179353e+00 1.11641684e+01 -9.72872397e+00 7 6.27940656e+00 -1.15522940e+01 7.04173993e+00 8 -1.40664097e+01 -1.79800166e+01 -8.27741043e+00 9 -2.22534590e+01 2.53943026e+01 -7.28063565e+00 10 1.43685604e-01 5.68943465e+00 -6.71125734e+00 11 3.61644218e+00 9.81350625e+00 1.10413563e+01 12 -2.63192921e+00 4.05040469e+00 6.24176208e+00 13 4.27456608e+00 -9.13488481e-01 -9.78533442e+00 14 1.71409687e+00 -6.39175745e+00 -2.93106825e+00 15 2.43559193e+01 1.27226361e+01 -5.72829013e+00 16 -3.73955013e+00 1.28320647e+01 -3.93794903e+00 17 -2.63049805e+01 9.23527314e+00 -1.23548853e+01 18 -8.55530679e+00 8.33105103e+00 -4.54822530e+00 19 2.06943101e+01 -4.70207634e+00 1.47146475e+01 20 -1.92138040e+01 -5.89943054e+00 -7.88283772e+00 21 1.10230035e+01 -6.19109840e+00 1.38461258e+00 22 7.30246762e+00 1.62224136e+00 1.59191489e+01 23 -1.40762115e+01 5.98362304e+00 1.21367798e-01 24 1.54017755e+01 6.13929422e+00 7.95783013e+00 25 -2.05874565e+01 1.34097069e+00 -2.08906055e+01 26 1.09141667e+01 -2.86612075e+01 -1.42908826e+01 27 1.86867185e+01 1.16526468e+01 2.70638211e+01 28 -1.16217361e+01 -1.99713943e+01 2.08810802e+01 29 -3.60226330e+00 1.71346692e+00 7.73505864e+00 30 1.15792681e+01 8.81040407e+00 3.20384354e+00 31 5.90721820e+00 -1.01271242e+01 9.76051520e+00 32 -6.45547616e+00 7.43258134e+00 7.47496398e+00 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory === Verification check vc-memory-leak end (2022-11-29 20:36:36) ===