!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_GolaPastewka_2018_CuAu__MO_426403318662_000 Supported species : Au Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Au (Configuration in file "config-F-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6.936519740629928 Forces: 1 -1.74369790e+01 -2.56510047e+01 -3.69078665e+01 2 1.23814741e+00 2.34017978e+01 -2.21947931e+01 3 2.05683574e+01 -3.84007721e+01 1.47520178e+01 4 -2.34929185e+01 4.23874004e+01 2.41800521e+01 5 8.17836900e+00 -1.61087282e+01 -7.31055508e+00 6 2.34854427e+00 2.37778587e+00 -4.92239088e+00 7 1.37970018e+01 -4.48124016e+01 -3.70707332e+01 8 -2.65163715e+01 -2.07120180e+01 -4.66608916e+00 9 -2.26356832e+00 -5.22536073e-01 -3.79241315e+00 10 -6.97293240e+00 9.40594339e+00 -2.06931739e+01 11 -6.60530765e+00 -1.39192768e+01 -3.88856944e+00 12 -8.82509206e+00 7.29570775e+00 6.93805310e-01 13 -1.45804253e+01 -1.35957428e+01 -5.55214150e+01 14 3.68984309e+00 5.27250324e+00 -3.14805690e+00 15 5.49121151e+01 4.49905804e+00 1.30722592e+01 16 1.06950787e+01 3.84922475e+01 1.64229388e+01 17 -1.76111919e+01 -9.94057604e+00 -2.25803372e+00 18 9.02953999e+00 1.76708076e+01 -5.06867177e+00 19 4.61427359e+01 -5.75639357e+01 1.12627405e+01 20 -4.71390212e+01 4.88414118e+01 1.34554722e+01 21 -1.21128318e+01 -1.09204757e+01 8.04768559e+00 22 2.31233857e+01 3.40073877e+01 3.61962035e+01 23 2.57632623e+00 -1.69862067e+00 4.82715469e+00 24 1.40288010e+00 4.30798898e+00 5.99104583e+00 25 -1.77947040e+01 -7.52062480e+00 6.19427490e+00 26 -4.16390859e+00 2.17744214e+01 -6.49498923e+00 27 1.56597004e+01 -3.70368574e+01 1.41378495e+01 28 -2.96048987e+01 2.68048838e+01 2.81048711e+00 29 -6.33091751e+00 -5.37741939e+00 1.66290113e+01 30 6.24564643e+00 9.93041779e+00 6.82858612e+00 31 9.27379581e+00 -2.07079787e+00 8.35465526e+00 32 1.25696011e+01 9.38202454e+00 1.00815113e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Au (Configuration in file "config-T-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6.936519740629928 Forces: 1 -1.74369790e+01 -2.56510047e+01 -3.69078665e+01 2 1.23814741e+00 2.34017978e+01 -2.21947931e+01 3 2.05683574e+01 -3.84007721e+01 1.47520178e+01 4 -2.34929185e+01 4.23874004e+01 2.41800521e+01 5 8.17836900e+00 -1.61087282e+01 -7.31055508e+00 6 2.34854427e+00 2.37778587e+00 -4.92239088e+00 7 1.37970018e+01 -4.48124016e+01 -3.70707332e+01 8 -2.65163715e+01 -2.07120180e+01 -4.66608916e+00 9 -2.26356832e+00 -5.22536073e-01 -3.79241315e+00 10 -6.97293240e+00 9.40594339e+00 -2.06931739e+01 11 -6.60530765e+00 -1.39192768e+01 -3.88856944e+00 12 -8.82509206e+00 7.29570775e+00 6.93805310e-01 13 -1.45804253e+01 -1.35957428e+01 -5.55214150e+01 14 3.68984309e+00 5.27250324e+00 -3.14805690e+00 15 5.49121151e+01 4.49905804e+00 1.30722592e+01 16 1.06950787e+01 3.84922475e+01 1.64229388e+01 17 -1.76111919e+01 -9.94057604e+00 -2.25803372e+00 18 9.02953999e+00 1.76708076e+01 -5.06867177e+00 19 4.61427359e+01 -5.75639357e+01 1.12627405e+01 20 -4.71390212e+01 4.88414118e+01 1.34554722e+01 21 -1.21128318e+01 -1.09204757e+01 8.04768559e+00 22 2.31233857e+01 3.40073877e+01 3.61962035e+01 23 2.57632623e+00 -1.69862067e+00 4.82715469e+00 24 1.40288010e+00 4.30798898e+00 5.99104583e+00 25 -1.77947040e+01 -7.52062480e+00 6.19427490e+00 26 -4.16390859e+00 2.17744214e+01 -6.49498923e+00 27 1.56597004e+01 -3.70368574e+01 1.41378495e+01 28 -2.96048987e+01 2.68048838e+01 2.81048711e+00 29 -6.33091751e+00 -5.37741939e+00 1.66290113e+01 30 6.24564643e+00 9.93041779e+00 6.82858612e+00 31 9.27379581e+00 -2.07079787e+00 8.35465526e+00 32 1.25696011e+01 9.38202454e+00 1.00815113e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -58.96229971217454 Forces: 1 -4.59383744e+00 -3.34900558e+00 -5.26422915e+00 2 -3.40613563e+00 1.04564794e+01 -1.01063675e+01 3 3.99981646e+00 -1.05286315e+01 1.01016591e+01 4 -8.77660317e+00 7.30133183e+00 2.17577396e+00 5 7.91813783e+00 -9.65528086e+00 -2.18954176e+00 6 -5.66311648e-01 2.33943182e+00 -1.83256026e+00 7 2.62498991e+00 -2.09703387e+00 9.76713855e-01 8 9.65509887e+00 -7.46586889e+00 -4.01588455e+00 9 -3.75007862e-01 -1.41357561e+00 -2.09633949e+00 10 -5.07693601e+00 6.87714835e+00 8.82589409e-02 11 -7.21909657e+00 9.32626585e+00 1.66636265e+00 12 -2.99355468e-01 1.21168604e+00 1.35714568e+00 13 2.92771682e-01 -1.12850432e+01 -2.74112119e+00 14 7.72185904e+00 5.12104858e+00 -5.53958022e-01 15 9.33715351e-01 6.75170510e-01 -1.07620714e+00 16 -1.28449474e+00 2.91447582e-01 -6.83256154e+00 17 -2.54997320e+00 -1.85767775e+00 -3.74042714e+00 18 -4.82436799e+00 -4.84183957e+00 1.82581591e+00 19 3.83539828e+00 -2.30299965e+00 2.02581094e+00 20 -2.51987857e+00 2.57760992e+00 2.75664446e+00 21 -1.84882358e+00 -2.94800721e+00 1.65117170e+00 22 3.59576034e+00 4.71554476e+00 -6.95092892e+00 23 6.63188385e-01 -6.15622590e+00 7.06437973e+00 24 -2.50856203e+00 -2.61834425e+00 7.53240266e+00 25 -3.81053342e+00 -3.56091732e-01 -3.96470219e+00 26 -3.67270037e+00 1.32760838e+00 1.69295395e+00 27 5.93538460e+00 -2.19452372e+00 6.09053818e+00 28 -4.96966183e+00 6.09568567e+00 1.13478393e+00 29 4.34247385e+00 9.07134801e+00 -2.72344435e+00 30 6.28057574e+00 1.92239811e+00 1.40805028e+00 31 4.21309213e+00 -1.93105126e+00 1.39687173e+00 32 -3.70998295e+00 1.69099582e+00 3.14293547e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -58.96229971217454 Forces: 1 -4.59383744e+00 -3.34900558e+00 -5.26422915e+00 2 -3.40613563e+00 1.04564794e+01 -1.01063675e+01 3 3.99981646e+00 -1.05286315e+01 1.01016591e+01 4 -8.77660317e+00 7.30133183e+00 2.17577396e+00 5 7.91813783e+00 -9.65528086e+00 -2.18954176e+00 6 -5.66311648e-01 2.33943182e+00 -1.83256026e+00 7 2.62498991e+00 -2.09703387e+00 9.76713855e-01 8 9.65509887e+00 -7.46586889e+00 -4.01588455e+00 9 -3.75007862e-01 -1.41357561e+00 -2.09633949e+00 10 -5.07693601e+00 6.87714835e+00 8.82589409e-02 11 -7.21909657e+00 9.32626585e+00 1.66636265e+00 12 -2.99355468e-01 1.21168604e+00 1.35714568e+00 13 2.92771682e-01 -1.12850432e+01 -2.74112119e+00 14 7.72185904e+00 5.12104858e+00 -5.53958022e-01 15 9.33715351e-01 6.75170510e-01 -1.07620714e+00 16 -1.28449474e+00 2.91447582e-01 -6.83256154e+00 17 -2.54997320e+00 -1.85767775e+00 -3.74042714e+00 18 -4.82436799e+00 -4.84183957e+00 1.82581591e+00 19 3.83539828e+00 -2.30299965e+00 2.02581094e+00 20 -2.51987857e+00 2.57760992e+00 2.75664446e+00 21 -1.84882358e+00 -2.94800721e+00 1.65117170e+00 22 3.59576034e+00 4.71554476e+00 -6.95092892e+00 23 6.63188385e-01 -6.15622590e+00 7.06437973e+00 24 -2.50856203e+00 -2.61834425e+00 7.53240266e+00 25 -3.81053342e+00 -3.56091732e-01 -3.96470219e+00 26 -3.67270037e+00 1.32760838e+00 1.69295395e+00 27 5.93538460e+00 -2.19452372e+00 6.09053818e+00 28 -4.96966183e+00 6.09568567e+00 1.13478393e+00 29 4.34247385e+00 9.07134801e+00 -2.72344435e+00 30 6.28057574e+00 1.92239811e+00 1.40805028e+00 31 4.21309213e+00 -1.93105126e+00 1.39687173e+00 32 -3.70998295e+00 1.69099582e+00 3.14293547e+00 MIXED STRUCTURE (pbc=False)-- Species = Au Cu (Configuration in file "config-F-AuCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -23.76990824155326 Forces: 1 -2.93568114e+01 -1.11053536e+01 -3.26529135e+01 2 5.52788996e+00 6.57040891e+00 -1.17431179e+01 3 2.89627712e+01 -2.25440237e+01 1.95577159e+01 4 -1.62319224e+01 1.39840339e+01 8.22122722e+00 5 -7.82076617e-01 -6.61298457e+00 -9.20849728e+00 6 1.50843357e+01 -5.11354450e+00 -1.33720821e+01 7 7.27537639e+00 -6.84964402e+00 2.83358317e+00 8 -4.45095752e+00 6.71918552e+00 5.50319981e+00 9 -1.26624632e+01 -5.55397212e+00 -1.75718589e+01 10 2.54144492e+00 3.77838533e+00 -8.04948252e+00 11 1.65730244e+01 -5.60811104e+00 4.71281995e+00 12 -1.31576043e+01 1.90170206e+01 5.96360384e+00 13 -8.74734806e+00 4.49418276e+00 -7.20749639e+00 14 1.48585599e+01 5.22471461e+00 -1.59954709e+01 15 6.51963555e+00 -4.19806420e+00 6.81340018e+00 16 -1.28222659e+01 1.03349867e+01 8.87130614e+00 17 -1.04558999e+01 -5.51101464e+00 2.70758506e+00 18 -3.65532431e+00 1.20938327e+01 -2.69343930e+00 19 5.85583935e+00 -1.25168076e+01 1.13971276e+01 20 -1.81298714e+01 -2.58521477e+00 5.28665186e+00 21 1.01350415e+01 -1.65396729e+01 6.06585482e+00 22 5.36971359e+00 3.81651558e+00 -7.30257086e-01 23 2.91600049e+00 -3.79177734e+00 2.81971635e+00 24 -1.18173908e+00 -1.32983870e+00 4.43117480e+00 25 -9.20773917e+00 -5.81523165e+00 -3.33913701e+00 26 5.83641025e-02 1.08150126e+01 -1.48650089e+00 27 1.16170633e+01 -7.38000725e-01 1.38256058e+01 28 -1.01526049e+01 1.25787462e+01 7.54614190e+00 29 -3.49634943e+00 -1.14500939e+01 -3.64517843e+00 30 1.62175561e+01 1.55091455e+01 2.74768772e+00 31 3.70799612e+00 -1.35119854e+00 3.95067571e+00 32 1.27036486e+00 4.27837754e+00 4.44035459e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1622== Memcheck, a memory error detector ==1622== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1622== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1622== Command: python runner2.py EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 ==1622== ==1622== Conditional jump or move depends on uninitialised value(s) ==1622== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1622== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1622== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1622== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1622== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1622== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1622== by 0x551B80: ??? (in /usr/bin/python3.6) ==1622== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1622== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1622== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1622== by 0x509D47: ??? (in /usr/bin/python3.6) ==1622== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1622== ==1622== Conditional jump or move depends on uninitialised value(s) ==1622== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1622== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1622== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1622== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1622== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1622== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1622== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1622== by 0x551B80: ??? (in /usr/bin/python3.6) ==1622== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1622== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1622== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1622== by 0x509D47: ??? (in /usr/bin/python3.6) ==1622== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1622== ==1622== Conditional jump or move depends on uninitialised value(s) ==1622== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1622== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1622== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1622== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1622== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1622== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1622== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1622== by 0x551B80: ??? (in /usr/bin/python3.6) ==1622== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1622== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1622== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1622== by 0x509D47: ??? (in /usr/bin/python3.6) ==1622== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1622== ==1622== Conditional jump or move depends on uninitialised value(s) ==1622== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1622== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1622== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1622== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1622== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1622== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1622== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1622== by 0x551B80: ??? (in /usr/bin/python3.6) ==1622== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1622== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1622== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1622== by 0x509D47: ??? (in /usr/bin/python3.6) ==1622== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1622== ==1622== Conditional jump or move depends on uninitialised value(s) ==1622== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1622== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1622== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1622== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1622== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1622== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==1622== by 0x4F8388: ??? (in /usr/bin/python3.6) ==1622== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==1622== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==1622== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==1622== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==1622== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1622== ==1622== ==1622== HEAP SUMMARY: ==1622== in use at exit: 2,764,995 bytes in 1,647 blocks ==1622== total heap usage: 56,096 allocs, 54,449 frees, 94,966,548 bytes allocated ==1622== ==1622== LEAK SUMMARY: ==1622== definitely lost: 0 bytes in 0 blocks ==1622== indirectly lost: 0 bytes in 0 blocks ==1622== possibly lost: 146,155 bytes in 87 blocks ==1622== still reachable: 2,618,840 bytes in 1,560 blocks ==1622== suppressed: 0 bytes in 0 blocks ==1622== Rerun with --leak-check=full to see details of leaked memory ==1622== ==1622== For counts of detected and suppressed errors, rerun with: -v ==1622== Use --track-origins=yes to see where uninitialised values come from ==1622== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12438 from 657) ================================================================================ 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.