Enter a model name: === Verification check vc-memory-leak start (2022-11-08 15:57:15) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 Supported species : Al Nb Ti 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 = 202.1026795949634 Forces: 1 -7.75358799e+00 -1.80474993e+01 -1.88696906e+01 2 -1.11749379e+01 1.25208680e+01 -1.63010010e+01 3 8.78664485e+00 -2.18788864e+01 -1.12781538e+01 4 -1.32947639e+01 1.08137431e+01 8.29708199e+00 5 8.11107789e+00 -2.72960606e+01 -8.00891925e+00 6 1.00011090e+01 5.45681262e+00 -1.24045891e+01 7 1.82059448e+01 -5.72330157e+01 -5.18656052e+01 8 -3.04812724e+01 -2.15657009e+01 -7.70985077e+00 9 -2.62486561e+01 -1.47195541e+01 -3.87528668e+01 10 -9.71485046e+00 4.36346660e+01 -4.27838511e+01 11 -5.84512497e+00 -3.35134640e+01 2.47732606e+01 12 -2.17705945e+01 3.55597678e+01 4.93743172e-01 13 -9.10887183e+00 -2.69000839e+01 -8.14637443e+01 14 1.58732084e+01 2.06318244e+01 -1.34884311e+01 15 7.26847040e+01 -1.41107623e+01 1.51299005e+01 16 9.93221021e+00 5.84825730e+01 2.84419321e+01 17 -3.08019973e+01 -1.62611114e+01 -8.53159884e+00 18 7.40662096e+00 2.37072994e+01 1.30753051e+00 19 1.50234294e+01 -2.19184640e+01 1.91280636e+01 20 -1.24938497e+01 1.58425566e+01 1.55997550e+01 21 -2.65681548e+01 -1.85776024e+01 1.85045547e+01 22 4.10388407e+01 4.39397111e+01 4.50361194e+01 23 7.40302008e+00 -2.54128785e+00 1.22100111e+01 24 1.12474679e+01 -1.14765679e+01 1.16327049e+01 25 -1.86023073e+01 -1.69267168e+01 2.37027943e+01 26 -1.49039184e+01 3.77588502e+01 -1.93689700e+01 27 1.22731596e+01 -5.46185127e+01 2.00681016e+01 28 -5.26087467e+01 4.38611867e+01 8.41499824e+00 29 -1.67985237e+01 -1.81175198e+01 1.45526901e+01 30 1.81529593e+01 2.92691562e+01 8.16418559e+00 31 3.33644236e+01 -1.68175117e+01 2.38045418e+01 32 1.86653375e+01 3.10413066e+01 3.15653028e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 202.1026795949634 Forces: 1 -7.75358799e+00 -1.80474993e+01 -1.88696906e+01 2 -1.11749379e+01 1.25208680e+01 -1.63010010e+01 3 8.78664485e+00 -2.18788864e+01 -1.12781538e+01 4 -1.32947639e+01 1.08137431e+01 8.29708199e+00 5 8.11107789e+00 -2.72960606e+01 -8.00891925e+00 6 1.00011090e+01 5.45681262e+00 -1.24045891e+01 7 1.82059448e+01 -5.72330157e+01 -5.18656052e+01 8 -3.04812724e+01 -2.15657009e+01 -7.70985077e+00 9 -2.62486561e+01 -1.47195541e+01 -3.87528668e+01 10 -9.71485046e+00 4.36346660e+01 -4.27838511e+01 11 -5.84512497e+00 -3.35134640e+01 2.47732606e+01 12 -2.17705945e+01 3.55597678e+01 4.93743172e-01 13 -9.10887183e+00 -2.69000839e+01 -8.14637443e+01 14 1.58732084e+01 2.06318244e+01 -1.34884311e+01 15 7.26847040e+01 -1.41107623e+01 1.51299005e+01 16 9.93221021e+00 5.84825730e+01 2.84419321e+01 17 -3.08019973e+01 -1.62611114e+01 -8.53159884e+00 18 7.40662096e+00 2.37072994e+01 1.30753051e+00 19 1.50234294e+01 -2.19184640e+01 1.91280636e+01 20 -1.24938497e+01 1.58425566e+01 1.55997550e+01 21 -2.65681548e+01 -1.85776024e+01 1.85045547e+01 22 4.10388407e+01 4.39397111e+01 4.50361194e+01 23 7.40302008e+00 -2.54128785e+00 1.22100111e+01 24 1.12474679e+01 -1.14765679e+01 1.16327049e+01 25 -1.86023073e+01 -1.69267168e+01 2.37027943e+01 26 -1.49039184e+01 3.77588502e+01 -1.93689700e+01 27 1.22731596e+01 -5.46185127e+01 2.00681016e+01 28 -5.26087467e+01 4.38611867e+01 8.41499824e+00 29 -1.67985237e+01 -1.81175198e+01 1.45526901e+01 30 1.81529593e+01 2.92691562e+01 8.16418559e+00 31 3.33644236e+01 -1.68175117e+01 2.38045418e+01 32 1.86653375e+01 3.10413066e+01 3.15653028e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.46715784679077 Forces: 1 -1.58430097e+01 -1.69852661e+01 -1.76126670e+01 2 4.11628061e+01 -8.68911383e+00 -5.37206549e+01 3 2.19182487e+01 -4.12599524e+01 -1.24205381e+01 4 -5.63068669e+01 2.71097098e+00 3.92984389e+01 5 -2.60091475e+00 -8.52133669e+00 -1.05520898e+01 6 1.76780805e+01 -1.28705933e+01 -3.66442717e+01 7 7.42783823e+01 3.30817695e+00 -1.41939603e+01 8 6.47762129e+00 1.99885984e+01 1.64942001e+01 9 -3.24235479e+01 1.55421418e+01 -2.70759352e+01 10 -3.23283374e+01 5.18578730e+01 -5.35528849e+01 11 2.57186564e+01 -1.92750420e+01 -8.90480831e+00 12 -3.06005492e+01 2.86526777e+01 -5.86792017e+00 13 3.11579426e+01 -3.50251984e+01 -3.30365786e+01 14 1.73918288e+01 1.34573977e+01 -7.40468436e+00 15 1.25332273e+01 -7.74537321e+01 7.99978152e+01 16 2.67856191e+01 4.71037578e+01 7.21049730e+00 17 -3.00857557e+01 -1.30423563e+01 1.32990576e+01 18 1.73588569e+01 3.38548159e+01 -3.34333667e+01 19 1.39299491e+01 -7.55056154e+01 2.80789240e+01 20 -4.67370968e+01 2.10397419e+01 3.30185947e+01 21 -3.73424658e+01 -3.40924835e+01 4.00501423e+01 22 -4.30148579e+01 8.57916245e+01 -9.00141955e+01 23 2.05876796e+01 -8.52980305e+00 1.16862889e+00 24 -2.10546570e+01 -2.33234072e+01 1.10668795e+01 25 -5.65785941e+01 -1.94245359e+01 3.22714605e+01 26 -1.82112590e+01 4.16252766e+01 -3.10959676e+01 27 1.32809174e+00 -2.59047017e+01 3.61147258e+01 28 -2.49826082e+01 2.22936688e+01 2.00284901e+01 29 2.06998231e+01 -4.67759548e+01 1.66560818e+01 30 1.70477045e+01 2.76914153e+01 1.29119919e+01 31 4.23869580e+01 2.54209211e+01 4.97152766e+00 32 3.96690443e+01 2.63400345e+01 4.28930670e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.46715784679077 Forces: 1 -1.58430097e+01 -1.69852661e+01 -1.76126670e+01 2 4.11628061e+01 -8.68911383e+00 -5.37206549e+01 3 2.19182487e+01 -4.12599524e+01 -1.24205381e+01 4 -5.63068669e+01 2.71097098e+00 3.92984389e+01 5 -2.60091475e+00 -8.52133669e+00 -1.05520898e+01 6 1.76780805e+01 -1.28705933e+01 -3.66442717e+01 7 7.42783823e+01 3.30817695e+00 -1.41939603e+01 8 6.47762129e+00 1.99885984e+01 1.64942001e+01 9 -3.24235479e+01 1.55421418e+01 -2.70759352e+01 10 -3.23283374e+01 5.18578730e+01 -5.35528849e+01 11 2.57186564e+01 -1.92750420e+01 -8.90480831e+00 12 -3.06005492e+01 2.86526777e+01 -5.86792017e+00 13 3.11579426e+01 -3.50251984e+01 -3.30365786e+01 14 1.73918288e+01 1.34573977e+01 -7.40468436e+00 15 1.25332273e+01 -7.74537321e+01 7.99978152e+01 16 2.67856191e+01 4.71037578e+01 7.21049730e+00 17 -3.00857557e+01 -1.30423563e+01 1.32990576e+01 18 1.73588569e+01 3.38548159e+01 -3.34333667e+01 19 1.39299491e+01 -7.55056154e+01 2.80789240e+01 20 -4.67370968e+01 2.10397419e+01 3.30185947e+01 21 -3.73424658e+01 -3.40924835e+01 4.00501423e+01 22 -4.30148579e+01 8.57916245e+01 -9.00141955e+01 23 2.05876796e+01 -8.52980305e+00 1.16862889e+00 24 -2.10546570e+01 -2.33234072e+01 1.10668795e+01 25 -5.65785941e+01 -1.94245359e+01 3.22714605e+01 26 -1.82112590e+01 4.16252766e+01 -3.10959676e+01 27 1.32809174e+00 -2.59047017e+01 3.61147258e+01 28 -2.49826082e+01 2.22936688e+01 2.00284901e+01 29 2.06998231e+01 -4.67759548e+01 1.66560818e+01 30 1.70477045e+01 2.76914153e+01 1.29119919e+01 31 4.23869580e+01 2.54209211e+01 4.97152766e+00 32 3.96690443e+01 2.63400345e+01 4.28930670e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ti (Configuration in file "config-F-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 52.08473692349367 Forces: 1 -7.37527049e+00 -1.06734971e+01 -1.56317964e+01 2 6.92701086e+00 -4.20963877e+00 -1.43015779e+01 3 7.44414807e+00 -2.03820507e+01 6.99578344e-01 4 -1.88531987e+01 8.36366657e+00 3.27382511e+00 5 -1.46819888e+00 -1.02558346e+01 -9.47045751e+00 6 1.20755388e+01 -1.04624111e+01 -1.73487031e+01 7 2.07681582e+01 -1.88846145e+01 -2.98709132e+00 8 -8.02503833e+00 3.37311152e+00 -1.04719020e+01 9 -2.24810787e+01 -4.86269472e+00 -2.44705025e+01 10 7.00742036e+00 2.17567316e+01 -2.15223348e+01 11 1.87786012e+01 -1.49506888e+01 1.32468499e+01 12 -2.81937047e+01 2.89814145e+01 3.11154272e+00 13 -6.92492719e+00 2.84993733e+00 -1.63097001e+01 14 8.97372208e+00 8.82070353e+00 -5.98269350e+00 15 2.00200176e+01 8.26746690e+00 6.33856364e+00 16 3.66655362e+00 1.37331737e+01 8.84054963e+00 17 -9.08293510e+00 -6.36143701e+00 9.39597595e+00 18 -1.75089613e+01 -8.05575730e+00 3.25866131e+00 19 -7.56574110e+00 -1.29603523e+01 7.67650350e+00 20 -1.08026260e+01 -5.12039289e+00 7.23000268e+00 21 -3.42419275e+00 -2.07697029e+01 7.88990557e+00 22 1.79466753e+01 -7.17358985e-01 5.44478266e+00 23 6.77782661e+00 -7.21792862e+00 6.08796823e+00 24 4.74389743e+00 5.90584916e+00 1.53099286e+01 25 -1.98830451e+01 -5.95055825e+00 5.54630038e+00 26 3.87157272e+00 2.03394727e+01 -9.63873664e+00 27 3.67289778e+00 -4.35527304e+00 1.83029061e+01 28 -9.97636093e+00 8.40370189e+00 9.04803115e+00 29 9.47832608e+00 1.93722665e+01 1.95324632e+00 30 9.43474119e+00 4.32674002e+00 -3.06454243e+00 31 7.97884684e+00 4.86457724e+00 8.76366504e+00 32 1.99932459e+00 6.83137865e+00 9.78125133e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ti (Configuration in file "config-T-Ti.xyz") ----------------------------------------------------------------------------------------------------- Energy = 52.08473692349367 Forces: 1 -7.37527049e+00 -1.06734971e+01 -1.56317964e+01 2 6.92701086e+00 -4.20963877e+00 -1.43015779e+01 3 7.44414807e+00 -2.03820507e+01 6.99578344e-01 4 -1.88531987e+01 8.36366657e+00 3.27382511e+00 5 -1.46819888e+00 -1.02558346e+01 -9.47045751e+00 6 1.20755388e+01 -1.04624111e+01 -1.73487031e+01 7 2.07681582e+01 -1.88846145e+01 -2.98709132e+00 8 -8.02503833e+00 3.37311152e+00 -1.04719020e+01 9 -2.24810787e+01 -4.86269472e+00 -2.44705025e+01 10 7.00742036e+00 2.17567316e+01 -2.15223348e+01 11 1.87786012e+01 -1.49506888e+01 1.32468499e+01 12 -2.81937047e+01 2.89814145e+01 3.11154272e+00 13 -6.92492719e+00 2.84993733e+00 -1.63097001e+01 14 8.97372208e+00 8.82070353e+00 -5.98269350e+00 15 2.00200176e+01 8.26746690e+00 6.33856364e+00 16 3.66655362e+00 1.37331737e+01 8.84054963e+00 17 -9.08293510e+00 -6.36143701e+00 9.39597595e+00 18 -1.75089613e+01 -8.05575730e+00 3.25866131e+00 19 -7.56574110e+00 -1.29603523e+01 7.67650350e+00 20 -1.08026260e+01 -5.12039289e+00 7.23000268e+00 21 -3.42419275e+00 -2.07697029e+01 7.88990557e+00 22 1.79466753e+01 -7.17358985e-01 5.44478266e+00 23 6.77782661e+00 -7.21792862e+00 6.08796823e+00 24 4.74389743e+00 5.90584916e+00 1.53099286e+01 25 -1.98830451e+01 -5.95055825e+00 5.54630038e+00 26 3.87157272e+00 2.03394727e+01 -9.63873664e+00 27 3.67289778e+00 -4.35527304e+00 1.83029061e+01 28 -9.97636093e+00 8.40370189e+00 9.04803115e+00 29 9.47832608e+00 1.93722665e+01 1.95324632e+00 30 9.43474119e+00 4.32674002e+00 -3.06454243e+00 31 7.97884684e+00 4.86457724e+00 8.76366504e+00 32 1.99932459e+00 6.83137865e+00 9.78125133e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Nb Ti (Configuration in file "config-F-AlNbTi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3842.186051410564 Forces: 1 -1.39626216e+02 -4.08549370e+02 -3.11543497e+02 2 -4.99547737e+03 -1.02016028e+03 -8.05353417e+03 3 -5.25080670e+02 -1.95032085e+03 6.12519088e+02 4 -2.83991351e+03 -3.88201833e+01 4.73834239e+02 5 -2.65611097e+02 -4.74235910e+03 -4.86102804e+03 6 2.13521627e+03 -3.99685254e+02 -1.93750503e+03 7 1.84223477e+03 -1.65526674e+03 -6.37653894e+01 8 9.52574571e+03 5.25159226e+03 6.65806503e+03 9 -3.01189603e+02 7.74520139e+02 -6.26007935e+02 10 -2.32132674e+02 2.95578283e+02 -2.40669274e+01 11 -6.31938521e+03 2.18117331e+03 2.02725802e+03 12 -7.48387611e+01 5.76482276e+01 -5.66449229e+01 13 3.55923323e+03 -3.28406177e+02 -5.53651661e+03 14 1.33855244e+02 1.36280858e+02 -3.84788425e+01 15 9.79650058e+02 5.38968574e+02 2.54750128e+02 16 6.40396057e+01 2.34766262e+03 1.91757149e+03 17 -7.91598890e+02 -6.19347240e+02 2.18161953e+02 18 -2.84175614e+03 -6.89105587e+02 3.48976593e+03 19 5.88144947e+01 -3.40623649e+02 2.59490516e+02 20 -2.99350957e+02 -5.21466537e+02 1.59620888e+02 21 -1.33679733e+02 -1.50056465e+03 1.48744192e+03 22 1.58211002e+03 -3.79955311e+02 1.32040258e+03 23 5.66160796e+01 -4.82681213e+01 9.64680546e+01 24 2.24143032e+02 -3.36472797e+02 2.58851908e+02 25 -4.88297423e+03 -4.20144925e+02 -6.47788492e+03 26 5.93240440e+03 1.30621926e+04 -1.13386867e+04 27 -3.29218352e+03 -1.57698043e+04 2.10865447e+04 28 -4.41566776e+03 5.37854168e+03 1.77775951e+03 29 5.02705545e+03 3.59211617e+02 -3.16103682e+03 30 1.23349520e+02 1.11662669e+02 4.83529408e+01 31 1.12946879e+02 1.64018696e+01 4.93041359e+01 32 9.93051585e+02 6.57886342e+02 2.90536800e+02 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory === Verification check vc-memory-leak end (2022-11-08 15:57:18) ===