Enter a model name: === Verification check vc-memory-leak start (2022-11-29 19:08:18) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 Supported species : C Cu 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 = -46.600061108356925 Forces: 1 -3.18052411e+00 9.20867584e+00 6.35152622e+00 2 6.65727305e+00 -7.63756717e+00 1.64807246e+00 3 5.38159256e-01 3.37739794e+00 6.74974173e+00 4 -2.62035395e-01 -9.85130229e+00 -8.27277740e+00 5 -6.46993231e+00 9.30765466e+00 -3.78937451e+00 6 -1.38101082e-01 -2.58264113e+00 1.31086467e+00 7 1.22623589e+00 -1.38871653e-01 3.15807933e+00 8 -1.05208964e+00 4.44269199e+00 2.61743619e-01 9 1.89879360e-01 4.91370228e+00 4.38792236e+00 10 -4.55701686e-01 -5.59426231e-01 1.33147512e+00 11 -2.27832953e+00 -1.92993548e+00 2.30623621e+00 12 -6.73546705e-01 -5.22580621e+00 -2.77524088e+00 13 3.60343024e+00 2.17827374e+00 -5.28662736e+00 14 -2.25027658e+00 -3.03028016e+00 -5.26634666e-01 15 3.82021463e+00 1.03091710e+00 4.63438974e+00 16 -3.57387588e+00 5.47913431e+00 8.30533737e-01 17 7.77206759e-01 1.46517326e+00 3.42297769e+00 18 3.44757760e+00 -4.08940113e+00 4.78708545e-01 19 -1.51029714e+00 2.46154924e+00 -1.69668054e+00 20 3.67985105e-01 -3.62251353e+00 -3.71320929e+00 21 -4.51168142e-01 -2.16057237e+00 -1.31759217e+00 22 2.74479150e+00 -3.95444639e+00 6.49674292e+00 23 -1.63311480e-01 4.86784105e+00 -7.45512051e+00 24 -1.76353544e+00 -4.28253181e-01 -2.72477300e+00 25 7.09480619e-01 1.56413270e+00 -8.52647214e+00 26 4.07492882e+00 1.31436992e+00 -5.24417142e+00 27 -9.37538910e+00 4.89679672e+00 7.03696110e+00 28 6.80699203e+00 -7.10486921e+00 2.92096027e+00 29 -2.74701207e+00 -1.92280720e+00 -1.53205108e+00 30 1.13349720e+00 -5.41329596e+00 -3.46830071e+00 31 -3.76365418e+00 5.74723618e+00 9.58204935e-01 32 4.01112841e+00 -2.60355762e+00 2.04388499e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -46.600061108356925 Forces: 1 -3.18052411e+00 9.20867584e+00 6.35152622e+00 2 6.65727305e+00 -7.63756717e+00 1.64807246e+00 3 5.38159256e-01 3.37739794e+00 6.74974173e+00 4 -2.62035395e-01 -9.85130229e+00 -8.27277740e+00 5 -6.46993231e+00 9.30765466e+00 -3.78937451e+00 6 -1.38101082e-01 -2.58264113e+00 1.31086467e+00 7 1.22623589e+00 -1.38871653e-01 3.15807933e+00 8 -1.05208964e+00 4.44269199e+00 2.61743619e-01 9 1.89879360e-01 4.91370228e+00 4.38792236e+00 10 -4.55701686e-01 -5.59426231e-01 1.33147512e+00 11 -2.27832953e+00 -1.92993548e+00 2.30623621e+00 12 -6.73546705e-01 -5.22580621e+00 -2.77524088e+00 13 3.60343024e+00 2.17827374e+00 -5.28662736e+00 14 -2.25027658e+00 -3.03028016e+00 -5.26634666e-01 15 3.82021463e+00 1.03091710e+00 4.63438974e+00 16 -3.57387588e+00 5.47913431e+00 8.30533737e-01 17 7.77206759e-01 1.46517326e+00 3.42297769e+00 18 3.44757760e+00 -4.08940113e+00 4.78708545e-01 19 -1.51029714e+00 2.46154924e+00 -1.69668054e+00 20 3.67985105e-01 -3.62251353e+00 -3.71320929e+00 21 -4.51168142e-01 -2.16057237e+00 -1.31759217e+00 22 2.74479150e+00 -3.95444639e+00 6.49674292e+00 23 -1.63311480e-01 4.86784105e+00 -7.45512051e+00 24 -1.76353544e+00 -4.28253181e-01 -2.72477300e+00 25 7.09480619e-01 1.56413270e+00 -8.52647214e+00 26 4.07492882e+00 1.31436992e+00 -5.24417142e+00 27 -9.37538910e+00 4.89679672e+00 7.03696110e+00 28 6.80699203e+00 -7.10486921e+00 2.92096027e+00 29 -2.74701207e+00 -1.92280720e+00 -1.53205108e+00 30 1.13349720e+00 -5.41329596e+00 -3.46830071e+00 31 -3.76365418e+00 5.74723618e+00 9.58204935e-01 32 4.01112841e+00 -2.60355762e+00 2.04388499e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1049.6549010269218 Forces: 1 -1.67704606e+02 -9.46079787e+01 -7.99163632e+01 2 1.40717887e+02 6.64738766e+01 -1.39797988e+02 3 8.51262759e+01 -7.08357198e+01 8.34613722e+01 4 -6.06794883e+01 -7.27901092e+01 2.34144479e+02 5 -3.07533238e+01 -1.63954391e+01 -5.04964735e+01 6 3.77661384e+01 -4.27984780e+01 -5.38562853e+01 7 2.96790071e+01 -7.27798714e+00 3.69027517e+01 8 4.70952569e+01 -8.51480125e+01 9.74516401e+01 9 -6.47798735e+01 1.07043927e+02 -1.84041105e+02 10 -2.07629530e+00 1.13725398e+02 -1.25306282e+02 11 -5.02258191e+01 -1.75709889e+02 5.50759853e+01 12 -2.39243315e+02 6.14914507e+01 -1.05949410e+02 13 -2.90889714e+02 -2.07986562e+02 -1.34265740e+02 14 2.91461768e+02 3.92893299e+02 -1.37302466e+02 15 9.55141022e+01 -1.04226979e+02 1.56951361e+02 16 1.84986113e+02 1.08121522e+02 -9.82838719e+01 17 -2.94569051e+01 -6.26504130e+00 2.72546184e+01 18 -5.83372026e+02 2.76169183e+01 -6.87833104e+02 19 -1.12850968e+02 -7.54568177e+01 1.42456441e+02 20 -7.74615010e+01 -1.06923735e+02 1.11354171e+02 21 8.76315358e+01 -1.48986856e+02 -1.92880336e+02 22 1.00581270e+02 1.40788586e+02 -1.61385953e+02 23 2.07825608e+01 -2.06061406e+02 1.76129975e+02 24 5.72076195e+02 -5.78570599e+01 7.08953274e+02 25 -1.63114238e+02 -2.45759496e+02 -3.26017598e+02 26 3.15201329e+01 1.09104852e+02 1.99131314e+02 27 -5.64627500e+01 -1.51885642e+01 6.69670591e+01 28 -2.32405843e+01 3.42121785e+02 3.43217960e+02 29 -2.35720644e+02 -4.95860455e+00 -4.57346016e+02 30 1.13939611e+02 8.80312398e+01 3.46430702e+01 31 2.95127310e+02 2.53227820e+01 4.19519295e+02 32 5.40268871e+01 1.62499100e+02 4.10642232e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1049.6549010269218 Forces: 1 -1.67704606e+02 -9.46079787e+01 -7.99163632e+01 2 1.40717887e+02 6.64738766e+01 -1.39797988e+02 3 8.51262759e+01 -7.08357198e+01 8.34613722e+01 4 -6.06794883e+01 -7.27901092e+01 2.34144479e+02 5 -3.07533238e+01 -1.63954391e+01 -5.04964735e+01 6 3.77661384e+01 -4.27984780e+01 -5.38562853e+01 7 2.96790071e+01 -7.27798714e+00 3.69027517e+01 8 4.70952569e+01 -8.51480125e+01 9.74516401e+01 9 -6.47798735e+01 1.07043927e+02 -1.84041105e+02 10 -2.07629530e+00 1.13725398e+02 -1.25306282e+02 11 -5.02258191e+01 -1.75709889e+02 5.50759853e+01 12 -2.39243315e+02 6.14914507e+01 -1.05949410e+02 13 -2.90889714e+02 -2.07986562e+02 -1.34265740e+02 14 2.91461768e+02 3.92893299e+02 -1.37302466e+02 15 9.55141022e+01 -1.04226979e+02 1.56951361e+02 16 1.84986113e+02 1.08121522e+02 -9.82838719e+01 17 -2.94569051e+01 -6.26504130e+00 2.72546184e+01 18 -5.83372026e+02 2.76169183e+01 -6.87833104e+02 19 -1.12850968e+02 -7.54568177e+01 1.42456441e+02 20 -7.74615010e+01 -1.06923735e+02 1.11354171e+02 21 8.76315358e+01 -1.48986856e+02 -1.92880336e+02 22 1.00581270e+02 1.40788586e+02 -1.61385953e+02 23 2.07825608e+01 -2.06061406e+02 1.76129975e+02 24 5.72076195e+02 -5.78570599e+01 7.08953274e+02 25 -1.63114238e+02 -2.45759496e+02 -3.26017598e+02 26 3.15201329e+01 1.09104852e+02 1.99131314e+02 27 -5.64627500e+01 -1.51885642e+01 6.69670591e+01 28 -2.32405843e+01 3.42121785e+02 3.43217960e+02 29 -2.35720644e+02 -4.95860455e+00 -4.57346016e+02 30 1.13939611e+02 8.80312398e+01 3.46430702e+01 31 2.95127310e+02 2.53227820e+01 4.19519295e+02 32 5.40268871e+01 1.62499100e+02 4.10642232e+01 ERROR: Unable to perform verification check. Message = Cannot find a working configuration within # a reasonable lattice constant range. === Verification check vc-memory-leak end (2022-11-29 19:08:24) ===