Enter a model name: === Verification check vc-memory-leak start (2022-11-30 10:16:18) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 Supported species : Fe O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5.6922123122876025 Forces: 1 -2.75888591e+00 -7.30193841e+00 -7.63670910e+00 2 -1.09646592e+01 1.83632939e+01 -7.34238136e+00 3 3.67870361e+00 -1.00518386e+01 -1.78797807e+00 4 -5.27949487e+00 7.81681114e+00 3.99488571e+00 5 1.09843343e+01 -2.18070787e+01 -1.23215023e+00 6 4.92651429e+00 2.85444351e+00 -7.89150875e+00 7 3.50982877e+00 -2.75507452e+01 -2.43365881e+01 8 -1.21775759e+01 -1.27790176e+01 5.19700999e+00 9 -2.19991484e+00 -1.45929807e+01 -1.42792925e+01 10 -3.35137583e+00 1.16156210e+01 -1.52133776e+01 11 -7.04283749e+00 -8.70559733e+00 -1.00010933e+01 12 -9.24106035e+00 1.23133384e+01 1.31476984e+01 13 -1.22016202e+01 -8.51792518e+00 -3.94727924e+01 14 6.00333005e+00 9.14759374e+00 -5.66818526e+00 15 3.45357372e+01 -1.26143769e+01 7.89504849e+00 16 4.27894653e+00 2.84909553e+01 1.05222549e+01 17 -1.35339963e+01 -7.75652854e+00 -4.18701015e+00 18 5.88739090e+00 8.25688683e+00 2.55037552e+00 19 4.57281097e+00 -1.11198114e+01 5.98111013e+00 20 -4.37071810e+00 7.78355513e+00 6.62894681e+00 21 -1.23430459e+01 -7.96086706e+00 6.32015125e+00 22 1.58165061e+01 2.44876902e+01 1.90175781e+01 23 2.77741319e+00 -8.76729291e-01 6.18761549e+00 24 4.29027845e+00 4.25281573e+00 4.28140303e+00 25 -1.93644034e+01 -6.51299287e+00 -6.29624960e+00 26 -4.65216303e+00 2.21721759e+01 -7.84135861e+00 27 1.67999860e+01 -3.16661950e+01 1.51658737e+01 28 -2.56732633e+01 2.47351664e+01 7.67008029e+00 29 -2.48537239e+00 -1.36539214e+01 8.50653872e+00 30 7.95427226e+00 1.56337552e+01 8.80513208e+00 31 1.33249932e+01 -7.24226985e+00 8.03224972e+00 32 8.29934121e+00 1.27867115e+01 1.32827226e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5.6922123122876025 Forces: 1 -2.75888591e+00 -7.30193841e+00 -7.63670910e+00 2 -1.09646592e+01 1.83632939e+01 -7.34238136e+00 3 3.67870361e+00 -1.00518386e+01 -1.78797807e+00 4 -5.27949487e+00 7.81681114e+00 3.99488571e+00 5 1.09843343e+01 -2.18070787e+01 -1.23215023e+00 6 4.92651429e+00 2.85444351e+00 -7.89150875e+00 7 3.50982877e+00 -2.75507452e+01 -2.43365881e+01 8 -1.21775759e+01 -1.27790176e+01 5.19700999e+00 9 -2.19991484e+00 -1.45929807e+01 -1.42792925e+01 10 -3.35137583e+00 1.16156210e+01 -1.52133776e+01 11 -7.04283749e+00 -8.70559733e+00 -1.00010933e+01 12 -9.24106035e+00 1.23133384e+01 1.31476984e+01 13 -1.22016202e+01 -8.51792518e+00 -3.94727924e+01 14 6.00333005e+00 9.14759374e+00 -5.66818526e+00 15 3.45357372e+01 -1.26143769e+01 7.89504849e+00 16 4.27894653e+00 2.84909553e+01 1.05222549e+01 17 -1.35339963e+01 -7.75652854e+00 -4.18701015e+00 18 5.88739090e+00 8.25688683e+00 2.55037552e+00 19 4.57281097e+00 -1.11198114e+01 5.98111013e+00 20 -4.37071810e+00 7.78355513e+00 6.62894681e+00 21 -1.23430459e+01 -7.96086706e+00 6.32015125e+00 22 1.58165061e+01 2.44876902e+01 1.90175781e+01 23 2.77741319e+00 -8.76729291e-01 6.18761549e+00 24 4.29027845e+00 4.25281573e+00 4.28140303e+00 25 -1.93644034e+01 -6.51299287e+00 -6.29624960e+00 26 -4.65216303e+00 2.21721759e+01 -7.84135861e+00 27 1.67999860e+01 -3.16661950e+01 1.51658737e+01 28 -2.56732633e+01 2.47351664e+01 7.67008029e+00 29 -2.48537239e+00 -1.36539214e+01 8.50653872e+00 30 7.95427226e+00 1.56337552e+01 8.80513208e+00 31 1.33249932e+01 -7.24226985e+00 8.03224972e+00 32 8.29934121e+00 1.27867115e+01 1.32827226e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -16.96114321899631 Forces: 1 2.23227115e+00 -3.37570045e-02 2.03083229e+00 2 -1.23461053e+00 -3.75641148e+00 -4.42221936e+00 3 -1.78323965e+00 -1.51117474e+00 -2.58944186e+00 4 -3.20280515e+00 -3.64136468e+00 2.74837168e-03 5 4.08275496e+00 7.43557088e-01 3.03618926e+00 6 -1.73501559e+00 -6.23077195e-01 1.03609421e+00 7 -2.58137827e+00 5.49089772e-01 -3.24018268e+00 8 2.96414551e+00 -6.12689727e-01 1.82281240e+00 9 -9.06613706e-01 1.10116909e+00 -1.69125804e+00 10 -2.42333809e+00 3.20760652e+00 -4.80715889e-01 11 4.59378737e+00 2.06090793e+00 -6.57151598e-01 12 -2.89221529e+00 5.62982019e+00 -2.62163042e+00 13 1.82883817e+00 -2.86286164e+00 -2.50282855e+00 14 -7.70673475e-02 1.39481649e+00 1.75015837e+00 15 4.79256308e-01 -1.01118332e+00 -4.94319482e-01 16 2.19637598e+00 1.00997464e+00 -5.03980425e-01 17 -1.37536718e+00 -7.93442679e-01 8.61128985e-01 18 1.27082277e+00 -6.51017907e-01 1.38209568e+00 19 2.10248818e+00 9.96973468e-01 -1.43250281e+00 20 -2.22208835e-01 7.66350830e-01 7.40935564e-01 21 -1.86533179e+00 -1.27687934e+00 1.06763199e+00 22 4.57955713e-01 9.46398588e-01 9.83766467e-01 23 -4.07089050e-02 4.41000948e-02 -3.54023743e-03 24 1.79720803e+00 6.15282248e-01 -5.85451635e-03 25 -3.11173951e+00 -4.15281796e+00 4.59000974e+00 26 1.75438778e+00 4.60845319e+00 -4.52906367e-01 27 3.25810470e-01 -1.43424708e+00 6.01863863e-01 28 -2.77156892e+00 1.05659829e+00 1.95997423e+00 29 9.15848622e-01 -1.72279808e+00 -1.00382110e+00 30 -3.16837556e+00 1.27900156e+00 1.26171248e+00 31 -7.45319121e-02 -4.12226181e+00 4.25302275e-01 32 2.46416524e+00 2.19588466e+00 -1.45090282e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -16.96114321899631 Forces: 1 2.23227115e+00 -3.37570045e-02 2.03083229e+00 2 -1.23461053e+00 -3.75641148e+00 -4.42221936e+00 3 -1.78323965e+00 -1.51117474e+00 -2.58944186e+00 4 -3.20280515e+00 -3.64136468e+00 2.74837168e-03 5 4.08275496e+00 7.43557088e-01 3.03618926e+00 6 -1.73501559e+00 -6.23077195e-01 1.03609421e+00 7 -2.58137827e+00 5.49089772e-01 -3.24018268e+00 8 2.96414551e+00 -6.12689727e-01 1.82281240e+00 9 -9.06613706e-01 1.10116909e+00 -1.69125804e+00 10 -2.42333809e+00 3.20760652e+00 -4.80715889e-01 11 4.59378737e+00 2.06090793e+00 -6.57151598e-01 12 -2.89221529e+00 5.62982019e+00 -2.62163042e+00 13 1.82883817e+00 -2.86286164e+00 -2.50282855e+00 14 -7.70673475e-02 1.39481649e+00 1.75015837e+00 15 4.79256308e-01 -1.01118332e+00 -4.94319482e-01 16 2.19637598e+00 1.00997464e+00 -5.03980425e-01 17 -1.37536718e+00 -7.93442679e-01 8.61128985e-01 18 1.27082277e+00 -6.51017907e-01 1.38209568e+00 19 2.10248818e+00 9.96973468e-01 -1.43250281e+00 20 -2.22208835e-01 7.66350830e-01 7.40935564e-01 21 -1.86533179e+00 -1.27687934e+00 1.06763199e+00 22 4.57955713e-01 9.46398588e-01 9.83766467e-01 23 -4.07089050e-02 4.41000948e-02 -3.54023743e-03 24 1.79720803e+00 6.15282248e-01 -5.85451635e-03 25 -3.11173951e+00 -4.15281796e+00 4.59000974e+00 26 1.75438778e+00 4.60845319e+00 -4.52906367e-01 27 3.25810470e-01 -1.43424708e+00 6.01863863e-01 28 -2.77156892e+00 1.05659829e+00 1.95997423e+00 29 9.15848622e-01 -1.72279808e+00 -1.00382110e+00 30 -3.16837556e+00 1.27900156e+00 1.26171248e+00 31 -7.45319121e-02 -4.12226181e+00 4.25302275e-01 32 2.46416524e+00 2.19588466e+00 -1.45090282e+00 MIXED STRUCTURE (pbc=False)-- Species = Fe O (Configuration in file "config-F-FeO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -49.06844009992603 Forces: 1 -9.28664022e-01 -2.88912907e+00 -3.16585026e+00 2 -6.04778602e+00 1.06697970e+01 -1.34943075e+01 3 -1.25862390e+01 -1.40045616e+01 6.28696342e+00 4 -6.18415096e+00 7.26200747e+00 -1.48878710e+00 5 1.40145395e+01 -8.39917638e+00 -1.34853611e+01 6 4.25034414e+00 -1.17672095e+00 -2.98130530e+00 7 4.39819795e+00 -1.64603540e+00 4.81842497e-01 8 5.18231802e+00 -2.80716030e+00 -5.78395177e-01 9 -6.11014357e+00 3.43485817e+00 -4.44878458e+00 10 2.99932523e+00 3.72438652e-01 -2.99899029e+00 11 -4.60979420e+00 -4.56427521e+00 -1.48006514e+01 12 -4.02196472e+00 -3.42595772e-01 3.02383475e+00 13 -5.00189717e-01 4.73212407e+00 -1.95500436e+00 14 1.32895101e+01 1.55356575e-01 -1.89682659e+01 15 1.03301819e+01 -1.79373902e+01 -8.89002847e+00 16 -1.55578085e+01 1.24831607e+01 2.87201160e+00 17 -5.22075922e+00 -6.95826927e+00 3.31206202e-01 18 7.05629077e-01 6.34895853e+00 4.05056483e+00 19 -2.02619369e+00 -5.18683158e+00 6.90980960e+00 20 -5.31708345e+00 -1.22626424e+01 1.26730253e+01 21 8.86760641e+00 -4.73838870e+00 9.39728181e+00 22 8.83447746e+00 6.32370461e+00 -1.50647214e+01 23 4.59748539e+00 -1.01709061e+01 3.66921413e+00 24 -1.00497349e+01 6.69077036e+00 1.26450822e+01 25 -1.47250899e+01 1.69054072e+00 -7.41094411e+00 26 -9.29925354e+00 2.52831422e+01 1.08782161e+01 27 7.20826996e+00 -1.48472810e+00 8.85463900e+00 28 5.52080428e-01 5.89805631e+00 6.19286380e-01 29 8.55391026e+00 -1.41271006e+01 1.07946591e+01 30 5.98847363e+00 2.09750924e+01 7.06962826e+00 31 1.56593318e+00 -3.08097100e+00 8.11238762e+00 32 1.84657288e+00 -5.43125254e-01 1.06174408e+00 MIXED STRUCTURE (pbc=True)-- Species = Fe O (Configuration in file "config-T-FeO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -26.70441725563893 Forces: 1 -4.14271778e+00 9.36177980e-01 -6.54176765e+00 2 -6.03712583e+00 4.69486218e+00 -6.53520685e+00 3 -1.51019286e+01 -7.06104292e+00 7.14585324e+00 4 -5.88135338e+00 7.70232171e+00 -1.14616723e+00 5 1.38483109e+01 -2.80796271e+00 -1.73887015e+01 6 4.30012089e+00 4.77609021e-01 -4.27711186e+00 7 5.17773436e+00 2.14407049e+00 1.07971829e+00 8 5.70059614e+00 -1.02519205e+00 1.32333899e-01 9 -2.56969025e+00 4.78864176e-01 -4.61790702e+00 10 3.94785452e+00 -2.17256833e+00 1.49680728e+00 11 -4.34298713e+00 -5.43819518e+00 -1.36219016e+01 12 -2.16337271e+00 -3.45532695e+00 1.43964937e+00 13 -2.21645372e-01 3.51430661e+00 -5.47769756e-01 14 1.30299252e+01 2.06635144e+00 -1.93237446e+01 15 3.29247334e+00 -1.90573298e+01 -8.20792281e+00 16 -1.19962569e+01 2.43335748e-01 4.03753476e+00 17 -1.91211454e+00 -4.79269566e+00 2.04304328e+00 18 2.61525588e-01 7.07688022e+00 4.78167606e+00 19 -8.53849136e+00 3.26514537e+00 5.82179962e+00 20 -3.70914969e+00 -1.21547684e+01 1.30305201e+01 21 1.00699988e+01 1.67595254e+00 1.00586500e+01 22 6.32758673e+00 9.02090341e+00 -1.72972999e+01 23 3.66079985e+00 -1.25859401e+01 7.35181764e+00 24 -1.19367501e+01 6.58746506e+00 1.34496939e+01 25 -4.94114655e+00 -9.55762511e-01 -8.27566347e+00 26 -1.19835866e+01 1.93643383e+01 1.15620797e+01 27 1.02019348e+01 4.10756077e+00 -3.73825784e+00 28 -2.91953407e+00 5.75540432e+00 -2.94336157e+00 29 7.52553542e+00 -1.50425973e+01 1.05845821e+01 30 5.45921974e+00 2.02796071e+01 1.06937927e+01 31 -3.39038389e+00 -5.02574508e+00 8.63836617e+00 32 8.98461845e+00 -7.81602957e+00 1.11486557e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1819525== Memcheck, a memory error detector ==1819525== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1819525== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1819525== Command: python runner2.py Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==1819525== ==1820809== Warning: invalid file descriptor 1024 in syscall close() ==1820809== Warning: invalid file descriptor 1025 in syscall close() ==1820809== Warning: invalid file descriptor 1026 in syscall close() ==1820809== Warning: invalid file descriptor 1027 in syscall close() ==1820809== Use --log-fd= to select an alternative log fd. ==1820809== Warning: invalid file descriptor 1028 in syscall close() ==1820809== Warning: invalid file descriptor 1029 in syscall close() ==1819525== ==1819525== HEAP SUMMARY: ==1819525== in use at exit: 2,259,607 bytes in 1,705 blocks ==1819525== total heap usage: 91,250 allocs, 89,545 frees, 67,146,517 bytes allocated ==1819525== ==1819525== LEAK SUMMARY: ==1819525== definitely lost: 0 bytes in 0 blocks ==1819525== indirectly lost: 0 bytes in 0 blocks ==1819525== possibly lost: 180,827 bytes in 103 blocks ==1819525== still reachable: 2,078,748 bytes in 1,601 blocks ==1819525== of which reachable via heuristic: ==1819525== stdstring : 38 bytes in 1 blocks ==1819525== suppressed: 32 bytes in 1 blocks ==1819525== Rerun with --leak-check=full to see details of leaked memory ==1819525== ==1819525== For lists of detected and suppressed errors, rerun with: -s ==1819525== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 8120 from 573) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected. === Verification check vc-memory-leak end (2022-11-30 10:16:50) ===