!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChenFangLiu_2019_WTa__MO_645806019892_000 Supported species : Ta W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 292.000553836942 Forces: 1 -2.45627958e+01 -2.83245833e+01 -3.80227327e+01 2 -2.40439454e+01 4.12074006e+01 -2.55627292e+01 3 1.34868361e+01 -2.54604061e+01 1.79518612e+01 4 -2.50976787e+01 2.16604915e+01 1.60067996e+01 5 2.99578874e+01 -5.41063300e+01 -1.14783660e+01 6 1.80541917e+01 9.08716088e+00 -2.42012621e+01 7 8.17935809e+00 -1.13541386e+02 -1.12186396e+02 8 -6.80277280e+01 -6.89173809e+01 -3.59000837e+01 9 -3.31681381e+01 -2.79037982e+01 -6.40600368e+01 10 -1.88168474e+01 6.11505862e+01 -6.74046007e+01 11 -1.74652745e+01 -4.90741278e+01 3.57058485e+01 12 -3.20698471e+01 4.27207980e+01 2.61741543e+01 13 -2.76183349e+01 -4.24309269e+01 -1.42804805e+02 14 2.26559524e+01 2.33027252e+01 -1.50805812e+01 15 1.31945304e+02 6.36066129e+00 3.22679614e+01 16 2.56596104e+01 9.09545463e+01 5.43430734e+01 17 -5.32380830e+01 -3.73281179e+01 -2.67831532e+01 18 2.59779119e+01 2.70624607e+01 -1.20665165e+01 19 3.32036701e+01 -3.52803449e+01 3.55236279e+01 20 -2.43864532e+01 2.36710471e+01 3.19202595e+01 21 -4.79441974e+01 -3.55160709e+01 1.40249112e+01 22 9.05163330e+01 7.89610387e+01 1.00984171e+02 23 2.47042409e+01 -7.08890064e+00 3.68711534e+01 24 -3.53864641e+00 -1.02800356e+01 1.87791831e+01 25 -3.43072522e+01 -1.17137930e+01 -4.93617609e+00 26 -1.92880510e+01 6.05254388e+01 -2.81702808e+01 27 6.03391284e+01 -1.18677917e+02 3.91466406e+01 28 -1.12317796e+02 9.89489618e+01 1.77264981e+01 29 -2.77794644e+01 2.03619465e+01 4.70223218e+01 30 2.53713249e+01 3.45468588e+01 -3.50001205e+00 31 5.42840051e+01 -2.14211751e+01 4.02667010e+01 32 2.93347790e+01 4.65431718e+01 4.74425658e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 292.000553836942 Forces: 1 -2.45627958e+01 -2.83245833e+01 -3.80227327e+01 2 -2.40439454e+01 4.12074006e+01 -2.55627292e+01 3 1.34868361e+01 -2.54604061e+01 1.79518612e+01 4 -2.50976787e+01 2.16604915e+01 1.60067996e+01 5 2.99578874e+01 -5.41063300e+01 -1.14783660e+01 6 1.80541917e+01 9.08716088e+00 -2.42012621e+01 7 8.17935809e+00 -1.13541386e+02 -1.12186396e+02 8 -6.80277280e+01 -6.89173809e+01 -3.59000837e+01 9 -3.31681381e+01 -2.79037982e+01 -6.40600368e+01 10 -1.88168474e+01 6.11505862e+01 -6.74046007e+01 11 -1.74652745e+01 -4.90741278e+01 3.57058485e+01 12 -3.20698471e+01 4.27207980e+01 2.61741543e+01 13 -2.76183349e+01 -4.24309269e+01 -1.42804805e+02 14 2.26559524e+01 2.33027252e+01 -1.50805812e+01 15 1.31945304e+02 6.36066129e+00 3.22679614e+01 16 2.56596104e+01 9.09545463e+01 5.43430734e+01 17 -5.32380830e+01 -3.73281179e+01 -2.67831532e+01 18 2.59779119e+01 2.70624607e+01 -1.20665165e+01 19 3.32036701e+01 -3.52803449e+01 3.55236279e+01 20 -2.43864532e+01 2.36710471e+01 3.19202595e+01 21 -4.79441974e+01 -3.55160709e+01 1.40249112e+01 22 9.05163330e+01 7.89610387e+01 1.00984171e+02 23 2.47042409e+01 -7.08890064e+00 3.68711534e+01 24 -3.53864641e+00 -1.02800356e+01 1.87791831e+01 25 -3.43072522e+01 -1.17137930e+01 -4.93617609e+00 26 -1.92880510e+01 6.05254388e+01 -2.81702808e+01 27 6.03391284e+01 -1.18677917e+02 3.91466406e+01 28 -1.12317796e+02 9.89489618e+01 1.77264981e+01 29 -2.77794644e+01 2.03619465e+01 4.70223218e+01 30 2.53713249e+01 3.45468588e+01 -3.50001205e+00 31 5.42840051e+01 -2.14211751e+01 4.02667010e+01 32 2.93347790e+01 4.65431718e+01 4.74425658e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 245.95349130665923 Forces: 1 -6.74093868e+00 -9.20112749e+00 -1.18832172e+01 2 -1.12927046e+02 -8.82529715e+01 -8.39647545e+01 3 4.88492005e+01 -4.28423388e+01 -4.99402817e+01 4 -5.50713419e+01 1.32252192e+01 -2.09880490e+01 5 -1.47550496e+01 -2.34691039e+01 -2.73686675e+01 6 2.20332934e+01 1.40047710e+00 -2.12591019e+01 7 2.88414590e+01 -1.51017662e+01 1.33424343e+01 8 1.58007949e+02 -1.39637305e+02 3.28551505e+01 9 -3.15430268e+01 1.01888096e+00 -2.71883700e+01 10 5.51784635e+00 2.03059951e+01 -1.43923074e+01 11 -6.82295891e+01 1.86412804e+02 -4.87854868e+01 12 -2.29378931e+01 2.93683187e+01 2.13058992e-01 13 7.44634266e+01 9.23523901e+01 -8.73094387e+01 14 1.02677295e+01 1.70212308e+01 -1.58313114e+01 15 5.99533907e+01 -1.93648857e+01 -1.16036438e+01 16 5.85368277e+01 8.25022637e+01 -1.05264269e+02 17 -6.05476241e+01 -4.16371285e+01 4.32649709e+01 18 5.32571117e+00 -9.72562551e+01 1.19478040e+02 19 2.24909271e+01 -5.13027679e+01 1.91045838e+01 20 -7.14840367e+01 -3.40696565e+00 1.05368459e+01 21 3.81297503e+00 -4.43965916e+01 -2.05471596e+01 22 3.33687988e+01 1.85728986e+01 -5.12894804e+01 23 1.68213477e+01 -4.96477512e+01 4.79189855e+01 24 -1.18933147e+01 2.83486565e+01 5.07169442e+01 25 -6.86335401e+01 3.43123933e+01 2.64519127e+01 26 -1.08425934e+02 5.25574311e+01 6.94274775e+01 27 3.12839391e+01 4.48317158e+01 3.36496259e+01 28 -4.83816452e+00 6.36576795e+00 4.93655298e+00 29 -1.23732121e+01 -6.54790838e+01 6.95806109e+00 30 7.07274453e+01 3.63891071e+01 -2.95797065e+01 31 4.75320477e+01 -7.36682754e+00 7.51049287e+01 32 -4.74336029e+01 3.33773196e+01 7.32356720e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 245.95349130665923 Forces: 1 -6.74093868e+00 -9.20112749e+00 -1.18832172e+01 2 -1.12927046e+02 -8.82529715e+01 -8.39647545e+01 3 4.88492005e+01 -4.28423388e+01 -4.99402817e+01 4 -5.50713419e+01 1.32252192e+01 -2.09880490e+01 5 -1.47550496e+01 -2.34691039e+01 -2.73686675e+01 6 2.20332934e+01 1.40047710e+00 -2.12591019e+01 7 2.88414590e+01 -1.51017662e+01 1.33424343e+01 8 1.58007949e+02 -1.39637305e+02 3.28551505e+01 9 -3.15430268e+01 1.01888096e+00 -2.71883700e+01 10 5.51784635e+00 2.03059951e+01 -1.43923074e+01 11 -6.82295891e+01 1.86412804e+02 -4.87854868e+01 12 -2.29378931e+01 2.93683187e+01 2.13058992e-01 13 7.44634266e+01 9.23523901e+01 -8.73094387e+01 14 1.02677295e+01 1.70212308e+01 -1.58313114e+01 15 5.99533907e+01 -1.93648857e+01 -1.16036438e+01 16 5.85368277e+01 8.25022637e+01 -1.05264269e+02 17 -6.05476241e+01 -4.16371285e+01 4.32649709e+01 18 5.32571117e+00 -9.72562551e+01 1.19478040e+02 19 2.24909271e+01 -5.13027679e+01 1.91045838e+01 20 -7.14840367e+01 -3.40696565e+00 1.05368459e+01 21 3.81297503e+00 -4.43965916e+01 -2.05471596e+01 22 3.33687988e+01 1.85728986e+01 -5.12894804e+01 23 1.68213477e+01 -4.96477512e+01 4.79189855e+01 24 -1.18933147e+01 2.83486565e+01 5.07169442e+01 25 -6.86335401e+01 3.43123933e+01 2.64519127e+01 26 -1.08425934e+02 5.25574311e+01 6.94274775e+01 27 3.12839391e+01 4.48317158e+01 3.36496259e+01 28 -4.83816452e+00 6.36576795e+00 4.93655298e+00 29 -1.23732121e+01 -6.54790838e+01 6.95806109e+00 30 7.07274453e+01 3.63891071e+01 -2.95797065e+01 31 4.75320477e+01 -7.36682754e+00 7.51049287e+01 32 -4.74336029e+01 3.33773196e+01 7.32356720e+01 MIXED STRUCTURE (pbc=False)-- Species = Ta W (Configuration in file "config-F-TaW.xyz") ----------------------------------------------------------------------------------------------------- Energy = 949.2859358104523 Forces: 1 -2.38000556e+02 -2.73073186e+02 7.04082324e-01 2 1.90313487e+02 2.81932660e+02 -2.00986838e+02 3 2.72487296e+01 -1.36250008e+02 -1.62341261e+01 4 -1.77481080e+02 -2.54195445e+01 1.21207148e+01 5 6.52754282e+00 -7.74675524e+01 -6.23250242e+01 6 3.07267214e+02 -8.00531473e+01 -1.95020307e+02 7 4.33109325e+01 -9.56781619e+01 -6.46979341e+01 8 -1.63426077e+02 -1.77431668e+02 1.49557141e+02 9 -1.20632993e+02 -4.73381629e+01 -7.54120892e+01 10 8.83339477e+01 1.14405863e+02 -7.87201136e+01 11 -8.01868350e+01 4.03843949e+01 1.06119938e+02 12 -2.15896808e+02 1.62231698e+02 -2.75225540e+02 13 -1.16561794e+02 1.31465165e+02 -2.74454667e+02 14 4.13395908e+01 5.79769193e+01 -6.84954185e+01 15 2.38637516e+02 8.02818649e+01 2.02206860e+02 16 -4.77823821e+01 8.02744064e+01 -1.20765530e+01 17 -1.34484368e+02 -1.43651875e+02 -3.42924205e+01 18 1.28354490e+02 8.12394902e+01 6.04090656e+01 19 6.13986089e+01 -5.80655767e+01 8.32178753e+01 20 -7.14405104e+01 7.25923006e+01 8.85072601e+01 21 -6.65355578e+01 -4.69833511e+01 -1.12197567e+01 22 9.69616036e+01 1.19772752e+02 -3.47185657e+01 23 8.80334622e+01 -1.54426633e+02 1.59041017e+02 24 2.95517697e+01 -2.08498635e+02 3.12415641e+02 25 -1.59469004e+02 -2.21245107e+02 1.64370595e+02 26 2.98208307e+02 1.92257108e+02 1.20354912e+02 27 -1.19033895e+02 -8.55453430e+01 6.14642910e+01 28 -5.92124562e+01 2.93713103e+01 6.40604086e+01 29 -1.11678255e+02 1.94440437e+02 -2.90156744e+02 30 1.24972669e+02 8.19321743e+01 -4.72381671e+01 31 8.02429373e+01 -1.24716882e+01 6.32544055e+01 32 3.11197637e+01 1.23041096e+02 9.34700560e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==4159881== Memcheck, a memory error detector ==4159881== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==4159881== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==4159881== Command: python runner2.py EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 ==4159881== ==4161451== Warning: invalid file descriptor 1024 in syscall close() ==4161451== Warning: invalid file descriptor 1025 in syscall close() ==4161451== Warning: invalid file descriptor 1026 in syscall close() ==4161451== Warning: invalid file descriptor 1027 in syscall close() ==4161451== Use --log-fd= to select an alternative log fd. ==4161451== Warning: invalid file descriptor 1028 in syscall close() ==4161451== Warning: invalid file descriptor 1029 in syscall close() ==4159881== ==4159881== HEAP SUMMARY: ==4159881== in use at exit: 2,257,799 bytes in 1,705 blocks ==4159881== total heap usage: 82,847 allocs, 81,142 frees, 174,547,590 bytes allocated ==4159881== ==4159881== LEAK SUMMARY: ==4159881== definitely lost: 0 bytes in 0 blocks ==4159881== indirectly lost: 0 bytes in 0 blocks ==4159881== possibly lost: 180,827 bytes in 103 blocks ==4159881== still reachable: 2,076,940 bytes in 1,601 blocks ==4159881== of which reachable via heuristic: ==4159881== stdstring : 38 bytes in 1 blocks ==4159881== suppressed: 32 bytes in 1 blocks ==4159881== Rerun with --leak-check=full to see details of leaked memory ==4159881== ==4159881== For lists of detected and suppressed errors, rerun with: -s ==4159881== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 7837 from 536) ================================================================================ 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.