!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 Supported species : Ca Cd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ca (Configuration in file "config-F-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 676.0836626940358 Forces: 1 -5.62353553e+02 -4.88264577e+02 -5.52565526e+02 2 1.16488287e+02 3.14053048e+01 -8.84569174e+02 3 2.51325629e+02 -7.06782570e+02 1.06584785e+01 4 -7.45524445e+02 -1.93276079e+01 4.49454385e+02 5 -1.81645247e+02 -9.38719562e+02 -7.20783821e+02 6 7.24706618e+02 2.64149742e+02 -8.62586936e+02 7 7.43015349e+02 -7.64910214e+02 2.90039560e+02 8 -4.26205761e+02 -2.12943543e+02 1.16327312e+02 9 -6.39882887e+02 -5.50370335e+01 -1.13836083e+03 10 2.69476336e+02 1.17980560e+03 -8.40908905e+02 11 -2.53651143e+02 -6.61084349e+02 2.31848236e+02 12 -1.13810673e+03 9.27996325e+02 8.73576448e+01 13 3.53792265e+02 -2.83505022e+02 -1.09850478e+03 14 6.86019829e+02 7.60771513e+02 -4.99275567e+02 15 1.08987312e+03 -2.84321806e+02 -1.75541881e+02 16 -1.35024008e+02 1.13295229e+03 -1.01761489e+02 17 -1.21267594e+03 -6.60889580e+02 -3.67690990e+02 18 2.76996845e+02 5.10842849e+02 -4.86180431e+02 19 2.93202112e+02 -1.17733687e+03 5.88034909e+02 20 -8.58824984e+02 5.42269996e+02 8.55741496e+02 21 -2.90710090e+02 -1.01981526e+03 2.10029404e+02 22 1.08083236e+03 3.24782233e+02 1.98852445e+02 23 3.88389683e+02 -2.48967003e+02 6.37290556e+02 24 4.37253454e+02 1.68742862e+02 7.63208992e+02 25 -9.83108126e+02 -5.90649025e+02 -1.43384212e+02 26 -9.62161065e+01 1.25653707e+03 -3.75160012e+02 27 -1.26963368e+02 -2.99385257e+02 1.04804411e+03 28 -7.00782853e+02 5.53461244e+02 8.32135290e+02 29 -3.76316779e+01 -5.81428155e+02 2.84898200e+02 30 6.91820868e+02 9.62603513e+02 -4.15812447e+01 31 7.77016970e+02 -4.31918663e+02 6.22230495e+02 32 2.09097189e+02 8.08965561e+02 1.06270428e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ca (Configuration in file "config-T-Ca.xyz") ----------------------------------------------------------------------------------------------------- Energy = 676.0836626940358 Forces: 1 -5.62353553e+02 -4.88264577e+02 -5.52565526e+02 2 1.16488287e+02 3.14053048e+01 -8.84569174e+02 3 2.51325629e+02 -7.06782570e+02 1.06584785e+01 4 -7.45524445e+02 -1.93276079e+01 4.49454385e+02 5 -1.81645247e+02 -9.38719562e+02 -7.20783821e+02 6 7.24706618e+02 2.64149742e+02 -8.62586936e+02 7 7.43015349e+02 -7.64910214e+02 2.90039560e+02 8 -4.26205761e+02 -2.12943543e+02 1.16327312e+02 9 -6.39882887e+02 -5.50370335e+01 -1.13836083e+03 10 2.69476336e+02 1.17980560e+03 -8.40908905e+02 11 -2.53651143e+02 -6.61084349e+02 2.31848236e+02 12 -1.13810673e+03 9.27996325e+02 8.73576448e+01 13 3.53792265e+02 -2.83505022e+02 -1.09850478e+03 14 6.86019829e+02 7.60771513e+02 -4.99275567e+02 15 1.08987312e+03 -2.84321806e+02 -1.75541881e+02 16 -1.35024008e+02 1.13295229e+03 -1.01761489e+02 17 -1.21267594e+03 -6.60889580e+02 -3.67690990e+02 18 2.76996845e+02 5.10842849e+02 -4.86180431e+02 19 2.93202112e+02 -1.17733687e+03 5.88034909e+02 20 -8.58824984e+02 5.42269996e+02 8.55741496e+02 21 -2.90710090e+02 -1.01981526e+03 2.10029404e+02 22 1.08083236e+03 3.24782233e+02 1.98852445e+02 23 3.88389683e+02 -2.48967003e+02 6.37290556e+02 24 4.37253454e+02 1.68742862e+02 7.63208992e+02 25 -9.83108126e+02 -5.90649025e+02 -1.43384212e+02 26 -9.62161065e+01 1.25653707e+03 -3.75160012e+02 27 -1.26963368e+02 -2.99385257e+02 1.04804411e+03 28 -7.00782853e+02 5.53461244e+02 8.32135290e+02 29 -3.76316779e+01 -5.81428155e+02 2.84898200e+02 30 6.91820868e+02 9.62603513e+02 -4.15812447e+01 31 7.77016970e+02 -4.31918663e+02 6.22230495e+02 32 2.09097189e+02 8.08965561e+02 1.06270428e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 473.95225330347944 Forces: 1 -5.71119101e+01 -8.26849973e+00 -4.23595352e+01 2 -1.72521683e+02 7.08381324e+01 -1.50952580e+02 3 -1.03823029e+02 -1.20425669e+02 1.17517620e+02 4 -7.29691725e+01 -3.44900019e+01 -1.93331636e+01 5 8.53636539e+01 -1.87238459e+02 -2.42063604e+02 6 1.54191372e+02 -9.74191577e+01 -1.25639704e+02 7 1.25331001e+02 -7.96591616e+01 4.47399430e+01 8 3.41319479e+01 9.61846989e+01 1.98130442e+02 9 -4.48908016e+01 -8.48644749e+01 -1.04380969e+02 10 6.88757709e+01 3.30748043e+01 -4.85589160e+01 11 3.13958452e+01 5.26424298e+01 -6.55505852e+01 12 -5.65721263e+01 9.15568231e+01 9.65558300e+01 13 -1.48594721e+02 1.43768153e+02 -1.26923155e+02 14 4.19819623e+01 6.90013320e+01 -3.28794927e+01 15 1.35178142e+02 6.88118866e+01 1.70397645e+02 16 -3.08607840e+01 2.66766942e+01 -6.60004058e+01 17 -5.02283088e+01 -5.97159308e+01 3.54276617e+01 18 -1.23446814e+02 -2.16161144e+01 -4.21486971e+01 19 -7.25983375e+01 -8.13103425e+01 1.18702782e+02 20 -4.35086824e+01 -7.44970971e+01 7.64849554e+01 21 7.71602126e+01 -9.23667377e+01 -4.56326083e+01 22 6.84766738e+01 6.64790280e+01 -1.25283454e+02 23 6.34496625e+01 -1.21670530e+02 1.16670836e+02 24 -3.14901425e+01 -9.71726122e+00 1.54175734e+02 25 -1.94272072e+02 -1.22697527e+02 -1.34503768e+02 26 1.37510772e+02 2.22875397e+02 -1.81649270e+02 27 7.10999934e+01 -1.24454191e+02 2.48923684e+02 28 -1.78448834e+02 2.04014047e+02 2.09441454e+02 29 1.72135583e+02 1.05723710e+02 -1.03021034e+02 30 9.54625730e+01 4.05161945e+01 -5.98047328e+01 31 4.87209722e+01 -2.33325910e+01 4.63179162e+01 32 -2.91287195e+01 5.15804161e+01 8.31991709e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 473.95225330347944 Forces: 1 -5.71119101e+01 -8.26849973e+00 -4.23595352e+01 2 -1.72521683e+02 7.08381324e+01 -1.50952580e+02 3 -1.03823029e+02 -1.20425669e+02 1.17517620e+02 4 -7.29691725e+01 -3.44900019e+01 -1.93331636e+01 5 8.53636539e+01 -1.87238459e+02 -2.42063604e+02 6 1.54191372e+02 -9.74191577e+01 -1.25639704e+02 7 1.25331001e+02 -7.96591616e+01 4.47399430e+01 8 3.41319479e+01 9.61846989e+01 1.98130442e+02 9 -4.48908016e+01 -8.48644749e+01 -1.04380969e+02 10 6.88757709e+01 3.30748043e+01 -4.85589160e+01 11 3.13958452e+01 5.26424298e+01 -6.55505852e+01 12 -5.65721263e+01 9.15568231e+01 9.65558300e+01 13 -1.48594721e+02 1.43768153e+02 -1.26923155e+02 14 4.19819623e+01 6.90013320e+01 -3.28794927e+01 15 1.35178142e+02 6.88118866e+01 1.70397645e+02 16 -3.08607840e+01 2.66766942e+01 -6.60004058e+01 17 -5.02283088e+01 -5.97159308e+01 3.54276617e+01 18 -1.23446814e+02 -2.16161144e+01 -4.21486971e+01 19 -7.25983375e+01 -8.13103425e+01 1.18702782e+02 20 -4.35086824e+01 -7.44970971e+01 7.64849554e+01 21 7.71602126e+01 -9.23667377e+01 -4.56326083e+01 22 6.84766738e+01 6.64790280e+01 -1.25283454e+02 23 6.34496625e+01 -1.21670530e+02 1.16670836e+02 24 -3.14901425e+01 -9.71726122e+00 1.54175734e+02 25 -1.94272072e+02 -1.22697527e+02 -1.34503768e+02 26 1.37510772e+02 2.22875397e+02 -1.81649270e+02 27 7.10999934e+01 -1.24454191e+02 2.48923684e+02 28 -1.78448834e+02 2.04014047e+02 2.09441454e+02 29 1.72135583e+02 1.05723710e+02 -1.03021034e+02 30 9.54625730e+01 4.05161945e+01 -5.98047328e+01 31 4.87209722e+01 -2.33325910e+01 4.63179162e+01 32 -2.91287195e+01 5.15804161e+01 8.31991709e+01 MIXED STRUCTURE (pbc=False)-- Species = Ca Cd (Configuration in file "config-F-CaCd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 647.5476386768312 Forces: 1 -5.77302777e+02 -5.52600201e+02 -5.28831308e+02 2 3.55442146e+02 4.21235935e+02 -5.08649969e+02 3 5.03952961e+00 -1.01783407e+03 2.24369498e+02 4 -9.18056953e+02 -7.45854921e+01 3.20617112e+02 5 2.86045048e+02 -1.75235838e+02 -3.46493420e+02 6 1.69397477e+02 5.41504250e+01 -2.00888594e+02 7 3.95693854e+02 -2.68036710e+02 -2.39336377e+02 8 6.54932226e+01 3.77826016e+02 -6.00725833e+02 9 -2.88952232e+02 1.78470501e+02 -6.32285762e+02 10 -2.30919992e+01 1.67440667e+02 -3.67580737e+02 11 -1.29282763e+02 -2.05704751e+02 -2.69398469e+02 12 -5.74018073e+02 7.95026927e+02 -3.53452878e+02 13 6.18436633e+01 -7.59822543e+01 -3.85697254e+02 14 1.74643084e+02 5.42124506e+01 -1.35098208e+02 15 2.76852654e+02 2.10062152e+02 -1.55931209e+02 16 4.93305479e+02 6.13909461e+02 -2.24410414e+02 17 -2.27729828e+02 -5.15428967e+02 -2.19563341e+02 18 4.21095655e+02 -3.56129822e+02 -8.48012117e+01 19 3.10106444e+02 -3.87167406e+02 2.62121036e+02 20 -8.37707360e+02 -3.76603083e+02 9.26325533e+02 21 -1.28100667e+02 -9.55222279e+02 4.45781256e+02 22 7.70850546e+02 1.59482606e+02 2.01385246e+02 23 8.21661633e+01 -1.31368225e+02 2.02808626e+02 24 -1.56276532e+02 -2.00125236e+01 3.66295568e+02 25 -1.31792476e+03 1.82388631e+02 -1.96817205e+02 26 5.22906731e+01 9.75019169e+02 3.12189161e+02 27 5.45538594e+02 6.72212999e+01 1.12256936e+03 28 -3.25923874e+02 3.22319932e+02 3.31677718e+02 29 3.31727429e+02 -8.05980816e+01 7.00923087e+01 30 2.42269313e+02 4.69177803e+02 -3.28832767e+02 31 2.22399572e+02 -8.60622461e+01 6.26929344e+02 32 2.42167271e+02 2.30627977e+02 3.65633196e+02 MIXED STRUCTURE (pbc=True)-- Species = Ca Cd (Configuration in file "config-T-CaCd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 800.2740590552148 Forces: 1 -3.61546886e+02 -6.35042399e+02 -4.22324998e+02 2 4.41702734e+02 4.21859189e+02 -2.71307363e+02 3 -6.74401843e+01 -2.70006265e+02 9.48999579e+01 4 -1.59332145e+02 8.68282398e+01 2.51759501e+02 5 2.57057956e+02 -2.20647486e+01 -3.87190324e+02 6 -2.93776149e+02 5.95709192e+01 -3.00441044e+02 7 -7.59302333e+00 -4.52085623e+02 -1.28961398e+02 8 7.80905683e+01 3.65848804e+02 -6.09935900e+02 9 1.62597027e+01 2.40801135e+02 2.00928300e+02 10 3.19486530e+01 8.62726393e+01 -2.73529752e+02 11 -1.31771900e+02 -2.02884333e+02 -2.72751752e+02 12 -4.27275521e+02 3.92431619e+02 -3.46608154e+02 13 7.57215065e+01 -7.16988731e+01 -3.52117835e+02 14 1.19938051e+02 6.69333012e+01 -1.23377671e+02 15 9.32381293e+00 2.47727153e+02 -1.57674776e+02 16 6.30634181e+02 -2.75290152e+02 -3.28708224e+02 17 -1.78510172e+02 -4.71954196e+02 -1.73369014e+02 18 4.16005877e+02 -3.67580672e+02 -7.74824508e+01 19 3.32756760e+02 -3.70557724e+02 1.97019256e+02 20 -4.50610573e+02 -5.68346905e+02 3.42589458e+02 21 -1.16219997e+02 -3.18005509e+02 6.38171343e+02 22 1.16782833e+02 3.91945543e+01 2.52388175e+02 23 7.32426638e+01 -1.37783484e+02 1.43162368e+02 24 -1.53110604e+02 -2.71614510e+01 3.62247530e+02 25 -3.29085516e+02 3.27776685e+01 -5.64614526e+02 26 1.92843529e+01 8.47072432e+02 3.17365981e+02 27 7.35877788e+02 4.00176193e+01 7.73721698e+02 28 -1.53667270e+02 5.52452062e+02 1.90721811e+02 29 3.35541303e+02 -7.83606593e+01 7.08977142e+01 30 -2.90428116e+02 5.25463727e+02 -4.06230700e+01 31 -8.19389881e+02 7.31753563e+01 6.23120351e+02 32 2.49589197e+02 1.90396577e+02 3.72024809e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==202166== Memcheck, a memory error detector ==202166== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==202166== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==202166== Command: python runner2.py EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 ==202166== ==204113== Warning: invalid file descriptor 1024 in syscall close() ==204113== Warning: invalid file descriptor 1025 in syscall close() ==204113== Warning: invalid file descriptor 1026 in syscall close() ==204113== Warning: invalid file descriptor 1027 in syscall close() ==204113== Use --log-fd= to select an alternative log fd. ==204113== Warning: invalid file descriptor 1028 in syscall close() ==204113== Warning: invalid file descriptor 1029 in syscall close() ==202166== ==202166== HEAP SUMMARY: ==202166== in use at exit: 2,262,487 bytes in 1,714 blocks ==202166== total heap usage: 136,953 allocs, 135,239 frees, 136,779,910 bytes allocated ==202166== ==202166== LEAK SUMMARY: ==202166== definitely lost: 0 bytes in 0 blocks ==202166== indirectly lost: 0 bytes in 0 blocks ==202166== possibly lost: 180,827 bytes in 103 blocks ==202166== still reachable: 2,081,628 bytes in 1,610 blocks ==202166== of which reachable via heuristic: ==202166== stdstring : 38 bytes in 1 blocks ==202166== suppressed: 32 bytes in 1 blocks ==202166== Rerun with --leak-check=full to see details of leaked memory ==202166== ==202166== For lists of detected and suppressed errors, rerun with: -s ==202166== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 8084 from 569) ================================================================================ 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.