!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 Supported species : Xe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Xe (Configuration in file "config-F-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84329.95201836147 Forces: 1 -8.65010024e+03 -2.48969600e+04 -3.35475393e+04 2 -6.51660370e+01 4.48640273e+03 -4.31048601e+03 3 1.50055977e+04 -1.33428708e+04 5.04957194e+03 4 -8.06263366e+03 3.58494117e+04 2.59949173e+04 5 1.70723472e+02 -5.03429349e+03 -3.26032603e+03 6 1.37146511e+03 8.49481808e+02 -2.50245410e+03 7 -3.74172868e+03 -3.28358790e+04 -3.37401899e+04 8 -1.13543212e+04 -1.18068402e+04 2.60483979e+03 9 -3.81068390e+02 -1.61570540e+03 -2.20749151e+03 10 -7.09672247e+03 3.47845860e+03 -8.79166521e+03 11 -1.01317788e+04 -1.08881103e+04 -2.75264146e+02 12 -2.82856947e+03 7.89926254e+03 -3.78417319e+03 13 -1.74265682e+04 -7.93558989e+03 -3.43041702e+04 14 4.69316495e+03 5.02264499e+03 -2.01313268e+03 15 3.25577001e+04 6.19123902e+03 2.01625863e+04 16 1.01075843e+04 2.19070705e+04 1.41399069e+04 17 -6.54433528e+03 -2.87947498e+03 3.09795135e+03 18 -2.04713192e+01 1.17178445e+05 -1.10618460e+05 19 3.71329882e+03 -1.17146056e+05 1.11221111e+05 20 -2.83114664e+03 1.62956381e+03 1.98276299e+03 21 -9.32647312e+03 -6.12777584e+03 -5.32009122e+02 22 1.75328301e+04 3.37010981e+04 2.60296076e+04 23 1.47971723e+04 -7.55816462e+03 1.08156432e+04 24 -9.93756152e+03 7.46618746e+03 3.66872751e+03 25 -4.81706933e+03 -8.02571038e+03 7.14319748e+03 26 3.28689519e+02 8.47951977e+03 -5.45391470e+03 27 3.02833928e+04 -3.92149609e+04 7.07568697e+03 28 -3.85078113e+04 3.29779674e+04 9.33249360e+01 29 -1.52355180e+04 -1.51510938e+04 -2.12270666e+04 30 7.41856471e+03 9.07045742e+03 -2.70431964e+03 31 1.77540424e+04 -6.75779071e+03 1.41020409e+04 32 1.22481735e+03 1.50300655e+04 1.60907864e+04 MONOATOMIC STRUCTURE (pbc=True)-- Species = Xe (Configuration in file "config-T-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84329.95201836147 Forces: 1 -8.65010024e+03 -2.48969600e+04 -3.35475393e+04 2 -6.51660370e+01 4.48640273e+03 -4.31048601e+03 3 1.50055977e+04 -1.33428708e+04 5.04957194e+03 4 -8.06263366e+03 3.58494117e+04 2.59949173e+04 5 1.70723472e+02 -5.03429349e+03 -3.26032603e+03 6 1.37146511e+03 8.49481808e+02 -2.50245410e+03 7 -3.74172868e+03 -3.28358790e+04 -3.37401899e+04 8 -1.13543212e+04 -1.18068402e+04 2.60483979e+03 9 -3.81068390e+02 -1.61570540e+03 -2.20749151e+03 10 -7.09672247e+03 3.47845860e+03 -8.79166521e+03 11 -1.01317788e+04 -1.08881103e+04 -2.75264146e+02 12 -2.82856947e+03 7.89926254e+03 -3.78417319e+03 13 -1.74265682e+04 -7.93558989e+03 -3.43041702e+04 14 4.69316495e+03 5.02264499e+03 -2.01313268e+03 15 3.25577001e+04 6.19123902e+03 2.01625863e+04 16 1.01075843e+04 2.19070705e+04 1.41399069e+04 17 -6.54433528e+03 -2.87947498e+03 3.09795135e+03 18 -2.04713192e+01 1.17178445e+05 -1.10618460e+05 19 3.71329882e+03 -1.17146056e+05 1.11221111e+05 20 -2.83114664e+03 1.62956381e+03 1.98276299e+03 21 -9.32647312e+03 -6.12777584e+03 -5.32009122e+02 22 1.75328301e+04 3.37010981e+04 2.60296076e+04 23 1.47971723e+04 -7.55816462e+03 1.08156432e+04 24 -9.93756152e+03 7.46618746e+03 3.66872751e+03 25 -4.81706933e+03 -8.02571038e+03 7.14319748e+03 26 3.28689519e+02 8.47951977e+03 -5.45391470e+03 27 3.02833928e+04 -3.92149609e+04 7.07568697e+03 28 -3.85078113e+04 3.29779674e+04 9.33249360e+01 29 -1.52355180e+04 -1.51510938e+04 -2.12270666e+04 30 7.41856471e+03 9.07045742e+03 -2.70431964e+03 31 1.77540424e+04 -6.75779071e+03 1.41020409e+04 32 1.22481735e+03 1.50300655e+04 1.60907864e+04 ================================================================================ VALGRIND OUTPUT ================================================================================ ==96801== Memcheck, a memory error detector ==96801== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==96801== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==96801== Command: python runner2.py LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 ==96801== ==96801== Conditional jump or move depends on uninitialised value(s) ==96801== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==96801== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==96801== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==96801== by 0x547A3F: ??? (in /usr/bin/python3.6) ==96801== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==96801== by 0x5BA640: ??? (in /usr/bin/python3.6) ==96801== by 0x551B80: ??? (in /usr/bin/python3.6) ==96801== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==96801== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==96801== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==96801== by 0x509D47: ??? (in /usr/bin/python3.6) ==96801== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==96801== ==96801== Conditional jump or move depends on uninitialised value(s) ==96801== at 0x4E63408: internal_utf8_loop (loop.c:298) ==96801== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==96801== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==96801== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==96801== by 0x547A3F: ??? (in /usr/bin/python3.6) ==96801== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==96801== by 0x5BA640: ??? (in /usr/bin/python3.6) ==96801== by 0x551B80: ??? (in /usr/bin/python3.6) ==96801== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==96801== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==96801== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==96801== by 0x509D47: ??? (in /usr/bin/python3.6) ==96801== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==96801== ==96801== Conditional jump or move depends on uninitialised value(s) ==96801== at 0x4E63411: internal_utf8_loop (loop.c:303) ==96801== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==96801== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==96801== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==96801== by 0x547A3F: ??? (in /usr/bin/python3.6) ==96801== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==96801== by 0x5BA640: ??? (in /usr/bin/python3.6) ==96801== by 0x551B80: ??? (in /usr/bin/python3.6) ==96801== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==96801== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==96801== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==96801== by 0x509D47: ??? (in /usr/bin/python3.6) ==96801== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==96801== ==96801== Conditional jump or move depends on uninitialised value(s) ==96801== at 0x4E63458: internal_utf8_loop (loop.c:298) ==96801== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==96801== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==96801== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==96801== by 0x547A3F: ??? (in /usr/bin/python3.6) ==96801== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==96801== by 0x5BA640: ??? (in /usr/bin/python3.6) ==96801== by 0x551B80: ??? (in /usr/bin/python3.6) ==96801== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==96801== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==96801== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==96801== by 0x509D47: ??? (in /usr/bin/python3.6) ==96801== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==96801== ==96801== Conditional jump or move depends on uninitialised value(s) ==96801== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==96801== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==96801== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==96801== by 0x547A3F: ??? (in /usr/bin/python3.6) ==96801== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==96801== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==96801== by 0x4F8388: ??? (in /usr/bin/python3.6) ==96801== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==96801== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==96801== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==96801== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==96801== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==96801== ==96801== ==96801== HEAP SUMMARY: ==96801== in use at exit: 2,764,995 bytes in 1,647 blocks ==96801== total heap usage: 35,973 allocs, 34,326 frees, 61,172,068 bytes allocated ==96801== ==96801== LEAK SUMMARY: ==96801== definitely lost: 0 bytes in 0 blocks ==96801== indirectly lost: 0 bytes in 0 blocks ==96801== possibly lost: 146,155 bytes in 87 blocks ==96801== still reachable: 2,618,840 bytes in 1,560 blocks ==96801== suppressed: 0 bytes in 0 blocks ==96801== Rerun with --leak-check=full to see details of leaked memory ==96801== ==96801== For counts of detected and suppressed errors, rerun with: -v ==96801== Use --track-origins=yes to see where uninitialised values come from ==96801== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12362 from 653) ================================================================================ 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.