Enter a model name: === Verification check vc-memory-leak start (2022-11-29 19:28:20) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 Supported species : Cr Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.654016555510655 Forces: 1 -3.20326021e+00 -9.65045250e+00 -8.81927921e+00 2 -4.78239679e-01 3.05441970e+00 -5.48622565e+00 3 4.23672950e+00 -6.39351984e+00 1.51776138e+00 4 -6.47589136e+00 9.64556365e+00 6.39089038e+00 5 -3.36121835e+00 -8.68771024e+00 -4.33456259e+00 6 6.13146146e+00 4.23854552e+00 -6.05182401e+00 7 6.72915672e+00 -1.37285618e+01 -5.75577643e+00 8 -8.80465071e+00 -7.57178837e+00 9.36596656e-01 9 -5.72433458e+00 -3.33994121e+00 -8.41906760e+00 10 -5.10523199e+00 1.41947502e+01 -1.25675209e+01 11 -8.72826294e+00 -1.33988803e+01 4.76758559e+00 12 -6.92209084e+00 8.79472742e+00 -3.79230843e-01 13 6.88352017e+00 -8.53165091e+00 -2.50629981e+01 14 3.26783639e+00 4.15408001e+00 -2.91431903e+00 15 2.12949165e+01 3.57246353e-01 -3.93221858e+00 16 5.02546032e+00 2.18927258e+01 9.35083087e+00 17 -8.74446367e+00 -6.13497136e+00 -4.07220596e+00 18 5.08657117e+00 5.33326644e+00 -1.06738519e+00 19 4.24794492e+00 -5.88558363e+00 5.39912832e+00 20 -3.38396506e+00 5.26527684e+00 5.74438292e+00 21 -6.66992551e+00 -6.28981367e+00 3.23707633e+00 22 1.19204832e+01 8.20691249e+00 8.44944448e+00 23 2.72166620e+00 -1.48333248e+00 3.66750496e+00 24 -1.43574695e+00 2.09207685e+00 2.55881666e+00 25 -8.30070327e+00 -4.37202999e+00 6.23805982e+00 26 -1.87093891e+00 9.89602227e+00 -2.86980463e+00 27 2.17644907e+00 -1.28101685e+01 6.37330402e+00 28 -9.95037510e+00 7.00462518e+00 2.44867827e+00 29 -9.46069296e+00 -7.61120351e+00 6.29784521e+00 30 6.84486302e+00 9.44294423e+00 -1.26253953e+00 31 8.78127693e+00 -5.18372993e+00 1.08785151e+01 32 3.27165650e+00 7.50015517e+00 8.73853726e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17.654016555510655 Forces: 1 -3.20326021e+00 -9.65045250e+00 -8.81927921e+00 2 -4.78239679e-01 3.05441970e+00 -5.48622565e+00 3 4.23672950e+00 -6.39351984e+00 1.51776138e+00 4 -6.47589136e+00 9.64556365e+00 6.39089038e+00 5 -3.36121835e+00 -8.68771024e+00 -4.33456259e+00 6 6.13146146e+00 4.23854552e+00 -6.05182401e+00 7 6.72915672e+00 -1.37285618e+01 -5.75577643e+00 8 -8.80465071e+00 -7.57178837e+00 9.36596656e-01 9 -5.72433458e+00 -3.33994121e+00 -8.41906760e+00 10 -5.10523199e+00 1.41947502e+01 -1.25675209e+01 11 -8.72826294e+00 -1.33988803e+01 4.76758559e+00 12 -6.92209084e+00 8.79472742e+00 -3.79230843e-01 13 6.88352017e+00 -8.53165091e+00 -2.50629981e+01 14 3.26783639e+00 4.15408001e+00 -2.91431903e+00 15 2.12949165e+01 3.57246353e-01 -3.93221858e+00 16 5.02546032e+00 2.18927258e+01 9.35083087e+00 17 -8.74446367e+00 -6.13497136e+00 -4.07220596e+00 18 5.08657117e+00 5.33326644e+00 -1.06738519e+00 19 4.24794492e+00 -5.88558363e+00 5.39912832e+00 20 -3.38396506e+00 5.26527684e+00 5.74438292e+00 21 -6.66992551e+00 -6.28981367e+00 3.23707633e+00 22 1.19204832e+01 8.20691249e+00 8.44944448e+00 23 2.72166620e+00 -1.48333248e+00 3.66750496e+00 24 -1.43574695e+00 2.09207685e+00 2.55881666e+00 25 -8.30070327e+00 -4.37202999e+00 6.23805982e+00 26 -1.87093891e+00 9.89602227e+00 -2.86980463e+00 27 2.17644907e+00 -1.28101685e+01 6.37330402e+00 28 -9.95037510e+00 7.00462518e+00 2.44867827e+00 29 -9.46069296e+00 -7.61120351e+00 6.29784521e+00 30 6.84486302e+00 9.44294423e+00 -1.26253953e+00 31 8.78127693e+00 -5.18372993e+00 1.08785151e+01 32 3.27165650e+00 7.50015517e+00 8.73853726e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 27.538940452894625 Forces: 1 -2.09089438e+01 -1.57919215e+01 -2.60291361e+01 2 1.16239945e+01 -1.10769575e+01 -1.64003008e+01 3 4.04133674e+01 -2.85240442e+01 4.02636532e+00 4 -2.75988369e+01 4.04906821e+01 7.09016564e+00 5 7.12376606e-01 -6.19553122e+00 -4.65379408e+00 6 4.19530533e+01 -3.39506639e+01 -1.35156385e+01 7 2.87513306e+00 -1.36575707e+00 7.01406304e-01 8 7.44956819e-01 -6.72143075e+00 1.01358668e+01 9 -3.96590473e+01 1.08964716e+01 -2.43482108e+01 10 2.62865503e+00 9.07109728e+00 -4.53898876e+00 11 2.04077311e+01 8.08390697e+00 3.20080570e+01 12 -5.13297649e-01 2.57829332e-01 9.88167714e-01 13 -3.78991750e+01 3.41401635e+01 -8.98105169e+00 14 3.44388779e-01 4.51473279e+00 -2.94902608e+00 15 1.00822167e+01 3.08244134e+00 1.15484444e+01 16 -2.86064324e+00 1.28364250e+01 -9.01630657e+00 17 -7.71446006e+00 -1.88638565e+01 1.76023797e+01 18 -8.94737689e-01 1.49124584e+01 -1.26225930e+01 19 1.49368737e+01 -2.80168472e+01 1.46617683e+01 20 -1.70964046e+01 1.12576666e+01 1.84287846e+01 21 -2.06440279e+01 -5.31144378e+01 -2.52113383e+01 22 3.89602593e+01 2.54317785e+01 -3.84978664e+01 23 1.26662912e+01 -1.34433700e+01 1.26252924e+01 24 -1.68025295e+01 3.34198402e+01 5.34231584e+01 25 -8.67484601e+00 1.41785014e+01 -1.24603320e+01 26 -9.43340749e+00 7.73533557e+00 -1.11058635e+01 27 -6.30286842e+01 -7.86355139e+01 6.72141448e+00 28 -2.73893141e+00 1.19813336e-01 1.42941969e+00 29 5.72992476e-01 -1.22558995e+01 7.30162975e+00 30 3.08699389e+00 4.78346978e+00 -6.20588168e-01 31 4.98981861e+00 -1.99858375e+00 3.66746260e+00 32 6.94688702e+01 7.47422012e+01 8.59125168e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 27.538940452894625 Forces: 1 -2.09089438e+01 -1.57919215e+01 -2.60291361e+01 2 1.16239945e+01 -1.10769575e+01 -1.64003008e+01 3 4.04133674e+01 -2.85240442e+01 4.02636532e+00 4 -2.75988369e+01 4.04906821e+01 7.09016564e+00 5 7.12376606e-01 -6.19553122e+00 -4.65379408e+00 6 4.19530533e+01 -3.39506639e+01 -1.35156385e+01 7 2.87513306e+00 -1.36575707e+00 7.01406304e-01 8 7.44956819e-01 -6.72143075e+00 1.01358668e+01 9 -3.96590473e+01 1.08964716e+01 -2.43482108e+01 10 2.62865503e+00 9.07109728e+00 -4.53898876e+00 11 2.04077311e+01 8.08390697e+00 3.20080570e+01 12 -5.13297649e-01 2.57829332e-01 9.88167714e-01 13 -3.78991750e+01 3.41401635e+01 -8.98105169e+00 14 3.44388779e-01 4.51473279e+00 -2.94902608e+00 15 1.00822167e+01 3.08244134e+00 1.15484444e+01 16 -2.86064324e+00 1.28364250e+01 -9.01630657e+00 17 -7.71446006e+00 -1.88638565e+01 1.76023797e+01 18 -8.94737689e-01 1.49124584e+01 -1.26225930e+01 19 1.49368737e+01 -2.80168472e+01 1.46617683e+01 20 -1.70964046e+01 1.12576666e+01 1.84287846e+01 21 -2.06440279e+01 -5.31144378e+01 -2.52113383e+01 22 3.89602593e+01 2.54317785e+01 -3.84978664e+01 23 1.26662912e+01 -1.34433700e+01 1.26252924e+01 24 -1.68025295e+01 3.34198402e+01 5.34231584e+01 25 -8.67484601e+00 1.41785014e+01 -1.24603320e+01 26 -9.43340749e+00 7.73533557e+00 -1.11058635e+01 27 -6.30286842e+01 -7.86355139e+01 6.72141448e+00 28 -2.73893141e+00 1.19813336e-01 1.42941969e+00 29 5.72992476e-01 -1.22558995e+01 7.30162975e+00 30 3.08699389e+00 4.78346978e+00 -6.20588168e-01 31 4.98981861e+00 -1.99858375e+00 3.66746260e+00 32 6.94688702e+01 7.47422012e+01 8.59125168e+00 MIXED STRUCTURE (pbc=False)-- Species = Cr Fe (Configuration in file "config-F-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 69.1670910492295 Forces: 1 -3.42657129e+01 -5.37646347e+00 -2.83948173e+01 2 5.04016398e+01 -2.99679874e+01 -2.11739601e+01 3 4.63140283e+01 -2.37213360e+01 8.52758350e+00 4 -3.76320798e+01 -4.23912534e+01 6.43888291e+00 5 -1.42601988e+01 -1.99172514e+01 -7.65439541e+00 6 1.71617322e+01 1.13025845e+01 -8.03317549e+00 7 1.35595969e+01 -5.19525055e+00 -3.51365538e+00 8 9.15442572e+00 4.21837702e-01 7.99238789e-01 9 -5.75585119e+01 6.31462504e+01 -5.09403551e+01 10 -4.92226986e-01 4.22743391e+00 -8.08290629e+00 11 6.37006795e+01 -3.35093647e+01 -1.19714913e+01 12 -4.18478396e+01 4.74597599e+01 -1.10138154e+01 13 -1.75894039e+00 5.52409659e+00 -1.47531206e+01 14 6.03410866e+01 2.91474081e+00 -3.83815383e+01 15 1.26065843e+01 3.73910771e+00 7.83374940e+00 16 -5.45710159e+01 6.45693989e+00 3.91012408e+01 17 -5.82350950e+01 -4.14645402e+01 1.93538461e+01 18 4.83990883e+01 3.00994838e+01 1.91088718e+01 19 -1.34072389e+00 -2.06516858e+01 1.15272521e+01 20 -1.07591522e+01 -1.13590103e+01 2.45104942e+01 21 -1.77550171e+00 -2.00440931e+01 -2.10885757e+00 22 9.75902145e+00 -5.25843920e+00 -1.13924076e+01 23 2.14356866e+00 -1.72527181e+00 3.18417548e+00 24 3.62465872e+00 1.91117597e+01 1.57452337e+01 25 -2.98541308e+01 2.90539393e+01 2.71784753e+01 26 -2.64414057e-01 2.31983863e+01 7.06870066e+00 27 6.61418536e+01 -6.70779186e+01 1.50984449e+00 28 -6.94365020e+01 6.82077276e+01 1.07319508e+01 29 5.20051888e+00 -4.64767955e+00 -4.90175536e+00 30 2.41159640e+01 4.27781626e-01 -1.52691819e+01 31 8.94069200e-01 9.85880170e+00 1.59575582e+01 32 -1.94664702e+01 7.15691403e+00 1.90083350e+01 MIXED STRUCTURE (pbc=True)-- Species = Cr Fe (Configuration in file "config-T-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 113.66334552817986 Forces: 1 -3.05684915e+01 -1.16477627e+00 -2.89893035e+01 2 5.17187979e+01 -3.12786193e+01 -1.85898278e+01 3 4.30028769e+01 -7.51231744e+00 1.55500151e+01 4 -2.89725356e+01 -4.21564757e+01 2.39384905e+00 5 -4.17255088e+01 2.62816229e+01 -1.90352241e+01 6 9.47869583e+00 2.38192813e+01 5.53306222e+00 7 1.62160914e+01 2.72669823e+00 -2.31042136e+00 8 8.88323711e+00 1.76146881e+00 2.38054189e+00 9 -5.57131375e+01 6.44196697e+01 -4.95653755e+01 10 5.79980130e+00 -6.23305342e+00 -1.17496803e+01 11 6.47842442e+01 -3.42698636e+01 -1.00469031e+01 12 -4.34550519e+01 4.16726105e+01 -8.03201870e+00 13 -1.19909488e+00 5.96267807e+00 -1.15295644e+01 14 8.79621545e+01 -3.85627584e+01 -4.38256945e+01 15 6.00455385e+00 5.46216767e+00 8.22716578e+00 16 -5.96241532e+01 -1.32759372e+01 4.67834802e+01 17 -5.26724674e+01 -4.36657001e+01 2.09437173e+01 18 5.09463372e+01 3.06205630e+01 1.95742345e+01 19 -8.76108104e-01 -1.63022357e+01 1.22246404e+01 20 -8.62441464e-01 -1.10014389e+01 2.67525275e+01 21 -3.82469744e+00 9.06092214e+00 -1.84774344e+01 22 -1.87461160e+01 -1.39607168e+01 -1.00159680e+01 23 3.87270029e+00 -1.38481078e+01 -9.33482767e+00 24 2.60181756e+00 1.99259291e+01 1.43722781e+01 25 -1.19117910e+01 4.33206901e+01 2.60059176e+01 26 4.43044839e-01 1.71322863e+01 7.15775221e+00 27 6.77037790e+01 -6.78512634e+01 -6.61337695e+00 28 -7.58108264e+01 6.76944278e+01 4.16691082e+00 29 4.86052006e+00 -4.69661174e+00 -4.30032487e+00 30 2.76976560e+01 -8.31281805e+00 -1.42361107e+01 31 -1.54701756e+00 1.39543806e+01 1.51706826e+01 32 -2.44668689e+01 -1.97227023e+01 3.94152806e+01 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 19:29:30) ===