!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SongMendelev_2021_AlSm__MO_722733117926_000 Supported species : Al Sm 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 = 89.69498155629347 Forces: 1 -9.64849841e+00 -1.33064428e+01 -1.35194225e+01 2 3.76468205e+01 5.02525727e+01 1.56324035e+01 3 1.08006756e+01 7.47887192e+00 2.54853796e+01 4 9.70529336e+00 4.24693060e+01 3.54146803e+01 5 1.51737810e+01 1.92833491e+01 2.25703606e+00 6 -1.44689204e+01 1.64863408e+01 1.53417486e+01 7 -7.58804606e+00 6.58343984e+00 -2.06367573e+01 8 -7.61503974e+01 1.18151948e+02 6.46790911e+01 9 2.23414034e+01 -3.79019440e+00 1.13635713e+01 10 -1.62450431e+01 -2.14010568e+01 8.89265991e+00 11 1.23800938e+02 -1.39444528e+01 1.02222158e+02 12 3.26044646e+01 -1.46176611e+01 1.48990488e+01 13 -3.80389078e+01 -3.92641156e+01 6.18507363e+01 14 -8.51764477e+00 -4.35092384e+00 1.16622492e+01 15 -8.05333880e+01 -3.89285654e+01 3.79896125e+01 16 -9.90134420e+00 -1.17847689e+02 7.30926065e+01 17 1.12380349e+00 7.72444722e+00 -1.79266987e-01 18 5.30068336e+01 7.74176857e+01 -5.51764487e+01 19 8.61943183e+00 -7.36192549e+00 -4.97826970e+00 20 -2.40154465e+00 1.93639377e+01 -9.09492882e+00 21 -2.27750601e+01 1.16134529e+01 -1.01761469e+01 22 -1.91336944e+01 5.45771094e+01 -3.09834368e+00 23 2.56027539e+00 4.67734349e+00 5.52422710e+00 24 5.49357621e+00 3.01130039e+01 -2.74079944e+01 25 6.10557556e+01 -2.67982776e+01 -4.27715861e+01 26 4.44029476e+01 -6.96985262e+01 -7.15006529e+01 27 3.01315363e+01 -3.37934062e+01 -2.05439734e+01 28 -1.13700427e+01 1.39876801e+01 -8.59943858e+00 29 -9.42143497e+01 -4.07367278e+01 -1.32114076e+02 30 -3.66486273e+01 -1.11245945e+01 7.01878538e-01 31 -2.03151831e+01 -1.42143187e+01 -3.50276027e+01 32 9.48315517e+00 -9.00161093e+00 -3.21841783e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 89.69498155629347 Forces: 1 -9.64849841e+00 -1.33064428e+01 -1.35194225e+01 2 3.76468205e+01 5.02525727e+01 1.56324035e+01 3 1.08006756e+01 7.47887192e+00 2.54853796e+01 4 9.70529336e+00 4.24693060e+01 3.54146803e+01 5 1.51737810e+01 1.92833491e+01 2.25703606e+00 6 -1.44689204e+01 1.64863408e+01 1.53417486e+01 7 -7.58804606e+00 6.58343984e+00 -2.06367573e+01 8 -7.61503974e+01 1.18151948e+02 6.46790911e+01 9 2.23414034e+01 -3.79019440e+00 1.13635713e+01 10 -1.62450431e+01 -2.14010568e+01 8.89265991e+00 11 1.23800938e+02 -1.39444528e+01 1.02222158e+02 12 3.26044646e+01 -1.46176611e+01 1.48990488e+01 13 -3.80389078e+01 -3.92641156e+01 6.18507363e+01 14 -8.51764477e+00 -4.35092384e+00 1.16622492e+01 15 -8.05333880e+01 -3.89285654e+01 3.79896125e+01 16 -9.90134420e+00 -1.17847689e+02 7.30926065e+01 17 1.12380349e+00 7.72444722e+00 -1.79266987e-01 18 5.30068336e+01 7.74176857e+01 -5.51764487e+01 19 8.61943183e+00 -7.36192549e+00 -4.97826970e+00 20 -2.40154465e+00 1.93639377e+01 -9.09492882e+00 21 -2.27750601e+01 1.16134529e+01 -1.01761469e+01 22 -1.91336944e+01 5.45771094e+01 -3.09834368e+00 23 2.56027539e+00 4.67734349e+00 5.52422710e+00 24 5.49357621e+00 3.01130039e+01 -2.74079944e+01 25 6.10557556e+01 -2.67982776e+01 -4.27715861e+01 26 4.44029476e+01 -6.96985262e+01 -7.15006529e+01 27 3.01315363e+01 -3.37934062e+01 -2.05439734e+01 28 -1.13700427e+01 1.39876801e+01 -8.59943858e+00 29 -9.42143497e+01 -4.07367278e+01 -1.32114076e+02 30 -3.66486273e+01 -1.11245945e+01 7.01878538e-01 31 -2.03151831e+01 -1.42143187e+01 -3.50276027e+01 32 9.48315517e+00 -9.00161093e+00 -3.21841783e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Sm (Configuration in file "config-F-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 713.6489556951743 Forces: 1 -5.33478829e+01 -3.75950907e+01 -6.21128654e+01 2 4.94683801e+01 -1.37275426e+01 -8.40187219e+01 3 4.79999759e+01 -5.00807793e+01 1.91899215e+01 4 -8.22546527e+01 1.26677312e+01 5.63154960e+01 5 1.15369180e+01 -2.62893674e+01 -2.97768895e+01 6 2.76908789e+01 -1.28083651e+01 -4.69687846e+01 7 2.89334819e+01 -2.49510991e+01 -1.83118984e+01 8 4.09464393e+01 -3.09887381e+01 -3.27496868e+01 9 -5.81864834e+01 -2.11066556e+01 -6.27908164e+01 10 4.36853900e+01 7.12033591e+01 -2.88277764e+01 11 -3.27568810e+01 4.19348369e+01 -3.88049914e+01 12 -6.26707513e+01 2.88563361e+01 4.29085540e+01 13 2.08186036e+01 4.35451709e+00 -3.91636418e+01 14 3.56379333e+01 1.60462175e+01 -3.16004435e+01 15 3.95143111e+01 1.68510253e+01 3.69953133e+00 16 -1.61695916e+01 3.08567891e+01 -1.26491719e+00 17 -3.95055476e+01 -2.93479013e+01 1.23745786e+01 18 -4.31549474e+01 -5.10977304e+01 2.62466592e+01 19 -1.37789372e+01 -3.17924126e+01 4.68655556e+01 20 -2.28307631e+01 -4.87899898e+00 3.14098838e+01 21 -1.22025276e+01 -4.38627562e+01 -2.32923256e+01 22 4.25970767e+01 1.89184390e+01 -1.11951619e+01 23 3.90653085e+01 -3.75629228e+01 5.63881024e+01 24 3.82870098e+01 -5.50670012e+01 7.59852383e+01 25 -3.60916275e+01 1.44680617e+01 2.97981908e-01 26 -1.57869463e+01 4.98873461e+01 1.96843725e+01 27 -9.01178251e+01 3.61912658e+01 6.56757934e+01 28 -1.20680309e+01 1.20437687e+01 1.28053343e+01 29 3.32613890e+01 2.67044687e+01 -4.99044362e+01 30 3.58000017e+01 6.12070785e+01 -2.06013419e+01 31 9.87868919e+01 -3.69595825e+01 4.68805887e+01 32 -4.31065941e+01 6.59257031e+01 6.46571071e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sm (Configuration in file "config-T-Sm.xyz") ----------------------------------------------------------------------------------------------------- Energy = 713.6489556951743 Forces: 1 -5.33478829e+01 -3.75950907e+01 -6.21128654e+01 2 4.94683801e+01 -1.37275426e+01 -8.40187219e+01 3 4.79999759e+01 -5.00807793e+01 1.91899215e+01 4 -8.22546527e+01 1.26677312e+01 5.63154960e+01 5 1.15369180e+01 -2.62893674e+01 -2.97768895e+01 6 2.76908789e+01 -1.28083651e+01 -4.69687846e+01 7 2.89334819e+01 -2.49510991e+01 -1.83118984e+01 8 4.09464393e+01 -3.09887381e+01 -3.27496868e+01 9 -5.81864834e+01 -2.11066556e+01 -6.27908164e+01 10 4.36853900e+01 7.12033591e+01 -2.88277764e+01 11 -3.27568810e+01 4.19348369e+01 -3.88049914e+01 12 -6.26707513e+01 2.88563361e+01 4.29085540e+01 13 2.08186036e+01 4.35451709e+00 -3.91636418e+01 14 3.56379333e+01 1.60462175e+01 -3.16004435e+01 15 3.95143111e+01 1.68510253e+01 3.69953133e+00 16 -1.61695916e+01 3.08567891e+01 -1.26491719e+00 17 -3.95055476e+01 -2.93479013e+01 1.23745786e+01 18 -4.31549474e+01 -5.10977304e+01 2.62466592e+01 19 -1.37789372e+01 -3.17924126e+01 4.68655556e+01 20 -2.28307631e+01 -4.87899898e+00 3.14098838e+01 21 -1.22025276e+01 -4.38627562e+01 -2.32923256e+01 22 4.25970767e+01 1.89184390e+01 -1.11951619e+01 23 3.90653085e+01 -3.75629228e+01 5.63881024e+01 24 3.82870098e+01 -5.50670012e+01 7.59852383e+01 25 -3.60916275e+01 1.44680617e+01 2.97981908e-01 26 -1.57869463e+01 4.98873461e+01 1.96843725e+01 27 -9.01178251e+01 3.61912658e+01 6.56757934e+01 28 -1.20680309e+01 1.20437687e+01 1.28053343e+01 29 3.32613890e+01 2.67044687e+01 -4.99044362e+01 30 3.58000017e+01 6.12070785e+01 -2.06013419e+01 31 9.87868919e+01 -3.69595825e+01 4.68805887e+01 32 -4.31065941e+01 6.59257031e+01 6.46571071e+01 MIXED STRUCTURE (pbc=False)-- Species = Al Sm (Configuration in file "config-F-AlSm.xyz") ----------------------------------------------------------------------------------------------------- Energy = -420.13284161442033 Forces: 1 3.77289062e+01 3.44564100e+01 3.44157783e+01 2 1.21113081e+02 1.08221149e+02 2.28559817e+02 3 1.14570981e+02 1.99261041e+02 9.48786535e+01 4 2.21288922e+02 4.86753415e+01 5.21981393e+01 5 1.38688104e+01 1.19374965e+02 1.08271242e+02 6 -1.52218997e+02 5.62944314e+01 1.26893165e+02 7 -5.89226592e+01 1.24111342e+02 -4.35632932e+01 8 -3.00481704e+02 3.93496962e+02 2.73427743e+02 9 1.23080680e+02 -3.24682162e+01 7.12048937e+01 10 3.03021477e+01 -1.14087465e+02 7.12519779e+01 11 3.92139954e+02 -3.48910407e+02 2.24191371e+02 12 1.42641087e+02 -1.01154498e+02 3.86578354e+01 13 -1.13207121e+02 -1.28991109e+02 4.49562567e+02 14 -1.81537773e+01 -7.44684326e+01 3.00988215e+00 15 -3.13935664e+02 -1.18456927e+02 1.28109148e+02 16 -1.16059213e+02 -2.18610941e+02 9.48995374e+01 17 9.03972044e+01 9.51645645e+01 -4.56418780e+01 18 2.40768086e+02 2.57372830e+02 -2.62783946e+02 19 1.08121545e+02 7.36427559e+01 -1.34589786e+02 20 2.31934420e+01 7.18852275e+01 -7.63703022e+01 21 -1.32870236e+02 2.16086127e+02 -5.90670159e+01 22 -1.82571254e+02 8.64699194e+01 -8.60068002e+01 23 1.89365095e+01 -1.10760778e+01 -7.85819163e+01 24 -1.44242361e+02 1.26116750e+02 -1.54446887e+02 25 1.89770391e+02 -1.14905636e+02 -6.65424804e+01 26 1.05293059e+02 -1.20434192e+02 -8.94663575e+01 27 7.67131089e+01 -7.22985802e+01 -2.22889620e+02 28 1.23780987e+01 -2.69214173e+01 -6.95815977e+00 29 -3.48169894e+02 -2.89921552e+02 -4.15770930e+02 30 -7.47701954e+01 -8.86331546e+01 -2.62828039e+01 31 -6.48569465e+01 -5.70556946e+01 -1.05975331e+02 32 -4.18459905e+01 -9.22355158e+01 -1.24594241e+02 MIXED STRUCTURE (pbc=True)-- Species = Al Sm (Configuration in file "config-T-AlSm.xyz") ----------------------------------------------------------------------------------------------------- Energy = -17331.85569315963 Forces: 1 1.30001130e+03 6.28513004e+02 6.02829088e+02 2 7.80927803e+02 -4.05594079e+02 9.33560833e+02 3 2.93587270e+02 9.11738871e+02 -2.57072248e+02 4 3.96612941e+02 -6.01444330e+02 8.75310141e+01 5 -7.96651534e+02 7.91886984e+02 1.18744771e+03 6 -7.60147124e+02 -3.00889848e+00 1.12802584e+03 7 -7.10641835e+02 1.05016524e+03 4.11148638e+01 8 -2.76409502e+02 5.01668137e+02 -1.54026228e+02 9 5.19821176e+02 -3.44028309e+02 5.16328487e+02 10 4.45619366e+02 2.48161792e+02 7.47711477e+02 11 1.31071287e+03 -1.03457158e+03 -6.71287162e+02 12 5.65440143e+02 2.16185704e+02 -1.65717049e+02 13 -5.71893889e+02 -8.84516353e+02 1.70545764e+03 14 -8.03156915e+02 -6.90875922e+01 8.93349084e+02 15 -1.55162791e+03 -1.00115100e+03 1.55689692e+02 16 -2.58301244e+02 -1.97060298e+01 -5.10533313e+02 17 8.83166215e+02 9.04771585e+02 -5.27505936e+02 18 -2.35771286e+02 -5.36801582e+02 -6.89523676e+02 19 -1.43246525e+02 5.28585990e+02 -2.15032963e+02 20 6.16540922e+02 -3.18129092e+02 2.53260389e+02 21 -8.95517199e+01 8.71612092e+02 -1.10761582e+03 22 -3.03165675e+02 -5.73383709e+02 -1.16917677e+03 23 5.83957665e+01 2.11607118e+02 -2.99518756e+02 24 -6.52566634e+02 8.47367606e+01 3.37985767e+02 25 3.51466701e+02 -5.10455081e+02 -4.53602947e+02 26 -5.80067173e+01 4.76713972e+02 -4.34890834e+02 27 2.72102882e+02 -5.57110882e+02 1.45401686e+02 28 4.60452664e+02 3.65653178e+02 -1.57097312e+02 29 -4.82335519e+02 -1.04884144e+03 -1.64609920e+03 30 -4.80410186e+01 4.50808972e+02 -5.99051411e+02 31 -2.22563747e+02 -2.32231511e+02 6.18388787e+01 32 -2.90779228e+02 -1.02747923e+02 2.60219173e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==16791== Memcheck, a memory error detector ==16791== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==16791== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==16791== Command: python runner2.py EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 ==16791== ==16938== Warning: invalid file descriptor 4096 in syscall close() ==16938== Warning: invalid file descriptor 4097 in syscall close() ==16938== Warning: invalid file descriptor 4098 in syscall close() ==16938== Warning: invalid file descriptor 4099 in syscall close() ==16938== Use --log-fd= to select an alternative log fd. ==16938== Warning: invalid file descriptor 4100 in syscall close() ==16938== Warning: invalid file descriptor 4101 in syscall close() ==16791== ==16791== HEAP SUMMARY: ==16791== in use at exit: 2,203,207 bytes in 1,644 blocks ==16791== total heap usage: 89,951 allocs, 88,307 frees, 173,208,762 bytes allocated ==16791== ==16791== LEAK SUMMARY: ==16791== definitely lost: 0 bytes in 0 blocks ==16791== indirectly lost: 0 bytes in 0 blocks ==16791== possibly lost: 198,622 bytes in 101 blocks ==16791== still reachable: 2,004,553 bytes in 1,542 blocks ==16791== suppressed: 32 bytes in 1 blocks ==16791== Rerun with --leak-check=full to see details of leaked memory ==16791== ==16791== For lists of detected and suppressed errors, rerun with: -s ==16791== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 9102 from 568) ================================================================================ 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.