!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 Supported species : Cu Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6.79532103495534 Forces: 1 -2.77331746e+00 -6.21852302e+00 -6.63357147e+00 2 -8.09511774e+00 1.22986943e+01 -8.20344284e+00 3 7.40372258e-01 -8.46285986e+00 -1.43504813e+00 4 -4.02908097e+00 3.86160232e+00 3.90676414e+00 5 1.01417322e+01 -1.63246926e+01 -1.67043446e+00 6 3.00534964e+00 1.63558177e+00 -5.18971689e+00 7 3.75787921e+00 -2.17896004e+01 -2.02373470e+01 8 -7.75440247e+00 -8.89336704e+00 9.60388626e-01 9 -9.87083500e+00 -5.65721148e+00 -1.45101019e+01 10 -3.41330731e+00 1.63255305e+01 -1.58514235e+01 11 -2.29341316e+00 -1.27359993e+01 1.03561628e+01 12 -7.83216133e+00 1.34801424e+01 7.01372379e-02 13 -3.82428221e+00 -7.33097253e+00 -3.35004410e+01 14 5.31244751e+00 7.01774340e+00 -4.36128191e+00 15 2.85005159e+01 -3.91579206e+00 9.22246348e+00 16 3.69478487e+00 2.18082265e+01 1.16409270e+01 17 -8.64418549e+00 -3.50632739e+00 -3.54040830e+00 18 -2.88509598e+00 7.77039897e+00 3.17851538e+00 19 4.60975978e+00 -6.80880077e+00 5.21502758e+00 20 -2.96336040e+00 6.22614373e+00 3.98486632e+00 21 -8.10444845e+00 -8.21283839e+00 6.24404199e+00 22 1.33238271e+01 1.85750328e+01 1.61216376e+01 23 2.33368646e+00 -6.98029487e-01 4.35295128e+00 24 1.90649125e+00 8.45953805e-01 3.76988342e+00 25 -5.40134573e+00 -7.96642456e+00 9.86233010e+00 26 -5.40143493e+00 1.34103260e+01 -7.63902782e+00 27 8.49830041e+00 -2.52574803e+01 6.93386872e+00 28 -2.04998878e+01 1.70197506e+01 2.63158856e+00 29 -6.07143370e+00 -9.75555187e+00 3.18099708e+00 30 6.07002306e+00 1.02424037e+01 3.28046635e-01 31 1.14138967e+01 -7.81223687e+00 9.44143571e+00 32 6.54804366e+00 1.08291769e+01 1.13702115e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6.79532103495534 Forces: 1 -2.77331746e+00 -6.21852302e+00 -6.63357147e+00 2 -8.09511774e+00 1.22986943e+01 -8.20344284e+00 3 7.40372258e-01 -8.46285986e+00 -1.43504813e+00 4 -4.02908097e+00 3.86160232e+00 3.90676414e+00 5 1.01417322e+01 -1.63246926e+01 -1.67043446e+00 6 3.00534964e+00 1.63558177e+00 -5.18971689e+00 7 3.75787921e+00 -2.17896004e+01 -2.02373470e+01 8 -7.75440247e+00 -8.89336704e+00 9.60388626e-01 9 -9.87083500e+00 -5.65721148e+00 -1.45101019e+01 10 -3.41330731e+00 1.63255305e+01 -1.58514235e+01 11 -2.29341316e+00 -1.27359993e+01 1.03561628e+01 12 -7.83216133e+00 1.34801424e+01 7.01372379e-02 13 -3.82428221e+00 -7.33097253e+00 -3.35004410e+01 14 5.31244751e+00 7.01774340e+00 -4.36128191e+00 15 2.85005159e+01 -3.91579206e+00 9.22246348e+00 16 3.69478487e+00 2.18082265e+01 1.16409270e+01 17 -8.64418549e+00 -3.50632739e+00 -3.54040830e+00 18 -2.88509598e+00 7.77039897e+00 3.17851538e+00 19 4.60975978e+00 -6.80880077e+00 5.21502758e+00 20 -2.96336040e+00 6.22614373e+00 3.98486632e+00 21 -8.10444845e+00 -8.21283839e+00 6.24404199e+00 22 1.33238271e+01 1.85750328e+01 1.61216376e+01 23 2.33368646e+00 -6.98029487e-01 4.35295128e+00 24 1.90649125e+00 8.45953805e-01 3.76988342e+00 25 -5.40134573e+00 -7.96642456e+00 9.86233010e+00 26 -5.40143493e+00 1.34103260e+01 -7.63902782e+00 27 8.49830041e+00 -2.52574803e+01 6.93386872e+00 28 -2.04998878e+01 1.70197506e+01 2.63158856e+00 29 -6.07143370e+00 -9.75555187e+00 3.18099708e+00 30 6.07002306e+00 1.02424037e+01 3.28046635e-01 31 1.14138967e+01 -7.81223687e+00 9.44143571e+00 32 6.54804366e+00 1.08291769e+01 1.13702115e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = -25.437723937265883 Forces: 1 -5.81448626e+00 -9.07018454e+00 -9.52834779e+00 2 -9.11434546e+00 -1.03501979e+01 -3.60243702e+01 3 1.09636474e+01 -3.48896709e+01 -1.81352773e+01 4 -3.05320957e+01 3.00901023e+01 -2.17570679e+01 5 -2.91624457e+00 -1.34438846e+01 -1.46001897e+01 6 1.45443704e+01 -8.05877928e+00 -1.59098142e+01 7 1.86110406e+01 -6.59915129e+00 -8.61226884e+00 8 2.28416290e+01 -1.50705512e+01 9.76693685e+00 9 -7.04009498e+00 1.75057356e+00 -7.82280926e+00 10 -5.07203334e+00 7.60699135e+00 -1.24571797e+01 11 -4.35738476e+01 1.56199624e+01 1.10170395e+01 12 -5.66967614e+00 7.61554266e+00 5.58068529e-01 13 9.42751463e+00 1.12319114e+01 -4.50749061e+01 14 1.48055780e+00 2.91405659e+00 -3.13131714e+00 15 2.67630870e+01 6.72698442e+00 1.42483450e+01 16 6.41055149e+00 2.06869206e+01 -2.28688672e+01 17 -3.57396929e+01 -4.83425075e+01 2.66707506e+01 18 2.07774530e+01 3.14604829e+01 -9.59443752e-01 19 1.01394929e+01 -2.62538092e+01 2.80770270e+01 20 -2.24551145e+01 1.14466929e+01 1.59698285e+01 21 -9.81099784e+00 -1.92106634e+01 1.02345974e+01 22 2.08705799e+01 1.07851357e+01 -1.26682131e+01 23 1.71397881e+01 -2.57195706e+01 1.35182999e+01 24 -1.99791354e+01 1.41549186e+01 1.72387858e+01 25 -1.04336861e+01 -8.94337473e+00 -1.27172570e+01 26 -1.59671397e+01 1.41765514e+01 2.01479160e+01 27 1.21740048e+01 -7.97704640e+00 1.09978419e+01 28 -1.03978115e+01 2.03988715e+01 1.13015065e+01 29 1.45837459e+01 8.01772098e+00 3.17312897e+01 30 2.09932312e+01 1.00365147e+01 1.37980164e+01 31 1.14330946e+01 1.85471512e+00 2.97474507e+00 32 -4.63738680e+00 7.35474259e+00 4.01633450e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = -25.437723937265883 Forces: 1 -5.81448626e+00 -9.07018454e+00 -9.52834779e+00 2 -9.11434546e+00 -1.03501979e+01 -3.60243702e+01 3 1.09636474e+01 -3.48896709e+01 -1.81352773e+01 4 -3.05320957e+01 3.00901023e+01 -2.17570679e+01 5 -2.91624457e+00 -1.34438846e+01 -1.46001897e+01 6 1.45443704e+01 -8.05877928e+00 -1.59098142e+01 7 1.86110406e+01 -6.59915129e+00 -8.61226884e+00 8 2.28416290e+01 -1.50705512e+01 9.76693685e+00 9 -7.04009498e+00 1.75057356e+00 -7.82280926e+00 10 -5.07203334e+00 7.60699135e+00 -1.24571797e+01 11 -4.35738476e+01 1.56199624e+01 1.10170395e+01 12 -5.66967614e+00 7.61554266e+00 5.58068529e-01 13 9.42751463e+00 1.12319114e+01 -4.50749061e+01 14 1.48055780e+00 2.91405659e+00 -3.13131714e+00 15 2.67630870e+01 6.72698442e+00 1.42483450e+01 16 6.41055149e+00 2.06869206e+01 -2.28688672e+01 17 -3.57396929e+01 -4.83425075e+01 2.66707506e+01 18 2.07774530e+01 3.14604829e+01 -9.59443752e-01 19 1.01394929e+01 -2.62538092e+01 2.80770270e+01 20 -2.24551145e+01 1.14466929e+01 1.59698285e+01 21 -9.81099784e+00 -1.92106634e+01 1.02345974e+01 22 2.08705799e+01 1.07851357e+01 -1.26682131e+01 23 1.71397881e+01 -2.57195706e+01 1.35182999e+01 24 -1.99791354e+01 1.41549186e+01 1.72387858e+01 25 -1.04336861e+01 -8.94337473e+00 -1.27172570e+01 26 -1.59671397e+01 1.41765514e+01 2.01479160e+01 27 1.21740048e+01 -7.97704640e+00 1.09978419e+01 28 -1.03978115e+01 2.03988715e+01 1.13015065e+01 29 1.45837459e+01 8.01772098e+00 3.17312897e+01 30 2.09932312e+01 1.00365147e+01 1.37980164e+01 31 1.14330946e+01 1.85471512e+00 2.97474507e+00 32 -4.63738680e+00 7.35474259e+00 4.01633450e+00 MIXED STRUCTURE (pbc=False)-- Species = Cu Ta (Configuration in file "config-F-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 183.31243989391308 Forces: 1 -3.87596577e+01 -2.39234366e+01 -3.41849450e+01 2 8.27198469e+00 2.71593676e+01 -5.72876683e+01 3 2.18568259e+01 -6.15498783e+01 5.16287913e+01 4 -6.32172614e+01 4.23069288e+01 -7.91393923e+00 5 2.19784059e+01 -2.54709544e+01 -5.40712571e+01 6 1.33764195e+01 -5.50732466e+00 -1.57664129e+01 7 3.40461774e+01 -1.96168383e+01 7.36735566e+00 8 1.58012898e+01 -7.79439976e+00 9.46972146e+00 9 -2.19152222e+01 1.26837753e+01 -3.73945003e+00 10 4.32456658e+00 1.05007971e+01 -9.39871168e+00 11 -1.06314836e+01 4.00266374e+00 -1.80352179e+01 12 -1.56360132e+01 8.71846881e+00 -8.16289116e+00 13 -1.01784099e+01 1.22598788e+01 -2.38442030e+01 14 8.67690357e+00 2.05047289e+01 -2.86776396e+01 15 3.26278413e+01 -2.00660836e+01 2.18812320e+01 16 -1.96066836e+01 2.42456518e+01 3.29542054e+00 17 -1.61689643e+01 -2.94189111e+01 2.85731911e+01 18 -1.86376713e+01 2.54268177e+01 -1.65684576e+01 19 -4.10443420e+01 -3.60736378e+01 5.63544004e+01 20 -1.39679927e+01 -1.54855504e+01 1.96649480e+01 21 1.00162620e+01 -8.28070253e+01 -4.95358649e+01 22 4.44817238e+01 1.78702166e+01 -4.58067331e+01 23 4.83490012e+01 -4.28699531e+01 2.53341872e+01 24 -3.16316383e+01 5.36210147e+01 7.21934965e+01 25 -6.06216477e+01 -7.49333612e+00 -3.42222012e+01 26 2.05883707e+01 3.26533343e+01 2.42589091e+00 27 5.19160563e+01 1.84375945e+00 4.03519991e+01 28 -2.67773649e+01 3.48787590e+01 2.46294825e+01 29 1.52199354e+01 4.57801319e+00 1.40326009e+01 30 1.44539901e+01 1.09746386e+01 -1.11086619e+00 31 3.11868417e+01 2.92282664e+01 1.87805978e+01 32 -8.37824317e+00 4.62024856e+00 1.23431433e+01 MIXED STRUCTURE (pbc=True)-- Species = Cu Ta (Configuration in file "config-T-CuTa.xyz") ----------------------------------------------------------------------------------------------------- Energy = 240.6791176496316 Forces: 1 -3.66222153e+01 -1.94239311e+01 -3.82014895e+01 2 2.18154783e+01 2.76581986e+01 -2.95919811e+01 3 2.39291649e+01 -5.44166851e+01 5.34515462e+01 4 -4.83795243e+01 4.29671529e+01 -1.05824244e+01 5 2.64160318e+01 -1.44143373e+01 -3.76779815e+01 6 1.20655087e+01 -7.85896905e+00 -1.25790646e+00 7 2.83223671e+01 -2.04187296e+00 3.44110444e+00 8 1.65296490e+01 -7.83853304e+00 8.47501671e+00 9 -9.65120111e+00 1.71116827e+01 4.03287883e+00 10 1.60076870e+00 2.51404870e-02 -6.44136953e+00 11 -1.10900296e+01 5.47624019e+00 -1.88518269e+01 12 -6.74831399e+00 8.19482169e-01 -8.85170778e+00 13 -1.07275452e+01 1.26783335e+01 -1.98980917e+01 14 1.07644399e+01 1.47097136e+01 -2.62270056e+01 15 1.53997581e+01 -1.98934128e+01 2.22544443e+01 16 -2.44491909e+01 4.06475639e+00 8.23455994e+00 17 -3.70837848e+00 -2.51199096e+01 2.99040217e+01 18 -1.94916166e+01 2.51273623e+01 -1.68805384e+01 19 -5.44874042e+01 -2.66466934e+01 3.77594226e+01 20 -4.23468364e+00 -2.96017879e+01 -5.86200412e-01 21 1.65623735e+00 -6.25970747e+01 -5.99801356e+01 22 2.83128736e+01 2.08424015e+01 -4.33140341e+01 23 4.92486038e+01 -3.32057286e+01 2.98026076e+01 24 -3.27115754e+01 5.50494794e+01 6.00427964e+01 25 -3.56913573e+01 -6.76352542e+00 -4.42575306e+01 26 2.00497683e+01 2.99896136e+01 1.07812978e+00 27 5.31054882e+01 3.20295822e+00 3.65688386e+01 28 -6.68264672e+00 3.89955537e+01 3.60390001e+01 29 1.55742712e+01 5.39880674e+00 1.40773725e+01 30 -4.61323865e-01 -2.29676529e+00 -1.09795728e+01 31 -1.50108276e+01 3.29357371e+01 1.41627826e+01 32 -4.64257449e+00 -2.49333870e+01 1.42552739e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==93766== Memcheck, a memory error detector ==93766== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==93766== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==93766== Command: python runner2.py EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000 ==93766== ==93766== Conditional jump or move depends on uninitialised value(s) ==93766== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==93766== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==93766== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==93766== by 0x547A3F: ??? (in /usr/bin/python3.6) ==93766== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==93766== by 0x5BA640: ??? (in /usr/bin/python3.6) ==93766== by 0x551B80: ??? (in /usr/bin/python3.6) ==93766== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==93766== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==93766== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==93766== by 0x509D47: ??? (in /usr/bin/python3.6) ==93766== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==93766== ==93766== Conditional jump or move depends on uninitialised value(s) ==93766== at 0x4E63408: internal_utf8_loop (loop.c:298) ==93766== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==93766== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==93766== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==93766== by 0x547A3F: ??? (in /usr/bin/python3.6) ==93766== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==93766== by 0x5BA640: ??? (in /usr/bin/python3.6) ==93766== by 0x551B80: ??? (in /usr/bin/python3.6) ==93766== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==93766== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==93766== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==93766== by 0x509D47: ??? (in /usr/bin/python3.6) ==93766== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==93766== ==93766== Conditional jump or move depends on uninitialised value(s) ==93766== at 0x4E63411: internal_utf8_loop (loop.c:303) ==93766== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==93766== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==93766== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==93766== by 0x547A3F: ??? (in /usr/bin/python3.6) ==93766== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==93766== by 0x5BA640: ??? (in /usr/bin/python3.6) ==93766== by 0x551B80: ??? (in /usr/bin/python3.6) ==93766== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==93766== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==93766== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==93766== by 0x509D47: ??? (in /usr/bin/python3.6) ==93766== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==93766== ==93766== Conditional jump or move depends on uninitialised value(s) ==93766== at 0x4E63458: internal_utf8_loop (loop.c:298) ==93766== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==93766== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==93766== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==93766== by 0x547A3F: ??? (in /usr/bin/python3.6) ==93766== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==93766== by 0x5BA640: ??? (in /usr/bin/python3.6) ==93766== by 0x551B80: ??? (in /usr/bin/python3.6) ==93766== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==93766== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==93766== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==93766== by 0x509D47: ??? (in /usr/bin/python3.6) ==93766== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==93766== ==93766== Conditional jump or move depends on uninitialised value(s) ==93766== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==93766== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==93766== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==93766== by 0x547A3F: ??? (in /usr/bin/python3.6) ==93766== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==93766== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==93766== by 0x4F8388: ??? (in /usr/bin/python3.6) ==93766== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==93766== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==93766== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==93766== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==93766== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==93766== ==93766== ==93766== HEAP SUMMARY: ==93766== in use at exit: 2,764,995 bytes in 1,647 blocks ==93766== total heap usage: 57,220 allocs, 55,573 frees, 90,236,259 bytes allocated ==93766== ==93766== LEAK SUMMARY: ==93766== definitely lost: 0 bytes in 0 blocks ==93766== indirectly lost: 0 bytes in 0 blocks ==93766== possibly lost: 146,155 bytes in 87 blocks ==93766== still reachable: 2,618,840 bytes in 1,560 blocks ==93766== suppressed: 0 bytes in 0 blocks ==93766== Rerun with --leak-check=full to see details of leaked memory ==93766== ==93766== For counts of detected and suppressed errors, rerun with: -v ==93766== Use --track-origins=yes to see where uninitialised values come from ==93766== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12397 from 660) ================================================================================ 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.