!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 ----------------------------------------------------------------------------------------------------- Results for KIM Model : SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000 Supported species : Ta random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ta (Configuration in file "config-F-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 364.58777878258564 Forces: 1 -3.11136284e+01 -3.68363113e+01 -4.66817259e+01 2 -2.59234874e+01 2.60389362e+01 -4.53026945e+01 3 -4.27101403e+00 -3.73654339e+01 2.45422920e+01 4 -3.39961941e+01 2.35383183e+01 1.67248248e+01 5 2.46880192e+01 -6.15349714e+01 -3.73453301e+01 6 3.48751501e+01 5.12848769e+00 -4.31490896e+01 7 2.46213601e+01 -1.08358059e+02 -8.21075135e+01 8 -2.28262080e+01 -3.07195676e+01 2.62758753e+00 9 -2.16170586e+01 -4.72137577e+01 -6.81161417e+01 10 -1.29700220e+01 6.10181351e+01 -7.07727833e+01 11 -4.27086146e+01 -2.76785343e+01 -2.85487793e+01 12 -5.32682825e+01 6.20585376e+01 4.03598578e+01 13 -2.87259125e+01 -3.52491467e+01 -1.50271422e+02 14 3.74996175e+01 4.58038646e+01 -3.30486232e+01 15 1.28237201e+02 -2.87022391e+01 4.08842681e+01 16 1.51107315e+01 1.08257318e+02 3.72979230e+01 17 -6.16993575e+01 -4.15923730e+01 -2.48043666e+01 18 1.51254675e+01 2.38340420e+01 -1.59175107e+01 19 2.38584270e+01 -6.17121309e+01 5.31110099e+01 20 -3.49991227e+01 2.42213152e+01 4.00838553e+01 21 -3.29277178e+01 -3.98867227e+01 2.65754520e+01 22 7.46435745e+01 7.77448228e+01 8.60179014e+01 23 1.99718310e+01 -1.19571708e+01 2.46621062e+01 24 1.10114179e+01 2.41480357e-01 3.18892985e+01 25 -8.06860950e+01 -2.11349021e+01 -2.39526300e+01 26 -2.61397572e+01 1.00344069e+02 -2.29726113e+01 27 5.85332387e+01 -1.20983188e+02 7.93481553e+01 28 -1.17029634e+02 1.10322622e+02 3.82358505e+01 29 3.87600989e+01 -4.43760122e+01 3.76406292e+01 30 4.03781570e+01 5.24060084e+01 1.62579141e+01 31 4.89869666e+01 -2.72914400e+01 3.23907774e+01 32 3.46008485e+01 6.16340043e+01 6.43415182e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ta (Configuration in file "config-T-Ta.xyz") ----------------------------------------------------------------------------------------------------- Energy = 364.58777878258564 Forces: 1 -3.11136284e+01 -3.68363113e+01 -4.66817259e+01 2 -2.59234874e+01 2.60389362e+01 -4.53026945e+01 3 -4.27101403e+00 -3.73654339e+01 2.45422920e+01 4 -3.39961941e+01 2.35383183e+01 1.67248248e+01 5 2.46880192e+01 -6.15349714e+01 -3.73453301e+01 6 3.48751501e+01 5.12848769e+00 -4.31490896e+01 7 2.46213601e+01 -1.08358059e+02 -8.21075135e+01 8 -2.28262080e+01 -3.07195676e+01 2.62758753e+00 9 -2.16170586e+01 -4.72137577e+01 -6.81161417e+01 10 -1.29700220e+01 6.10181351e+01 -7.07727833e+01 11 -4.27086146e+01 -2.76785343e+01 -2.85487793e+01 12 -5.32682825e+01 6.20585376e+01 4.03598578e+01 13 -2.87259125e+01 -3.52491467e+01 -1.50271422e+02 14 3.74996175e+01 4.58038646e+01 -3.30486232e+01 15 1.28237201e+02 -2.87022391e+01 4.08842681e+01 16 1.51107315e+01 1.08257318e+02 3.72979230e+01 17 -6.16993575e+01 -4.15923730e+01 -2.48043666e+01 18 1.51254675e+01 2.38340420e+01 -1.59175107e+01 19 2.38584270e+01 -6.17121309e+01 5.31110099e+01 20 -3.49991227e+01 2.42213152e+01 4.00838553e+01 21 -3.29277178e+01 -3.98867227e+01 2.65754520e+01 22 7.46435745e+01 7.77448228e+01 8.60179014e+01 23 1.99718310e+01 -1.19571708e+01 2.46621062e+01 24 1.10114179e+01 2.41480357e-01 3.18892985e+01 25 -8.06860950e+01 -2.11349021e+01 -2.39526300e+01 26 -2.61397572e+01 1.00344069e+02 -2.29726113e+01 27 5.85332387e+01 -1.20983188e+02 7.93481553e+01 28 -1.17029634e+02 1.10322622e+02 3.82358505e+01 29 3.87600989e+01 -4.43760122e+01 3.76406292e+01 30 4.03781570e+01 5.24060084e+01 1.62579141e+01 31 4.89869666e+01 -2.72914400e+01 3.23907774e+01 32 3.46008485e+01 6.16340043e+01 6.43415182e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1968== Memcheck, a memory error detector ==1968== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1968== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1968== Command: python runner2.py SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000 ==1968== ==1968== Conditional jump or move depends on uninitialised value(s) ==1968== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1968== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1968== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1968== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1968== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1968== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1968== by 0x551B80: ??? (in /usr/bin/python3.6) ==1968== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1968== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1968== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1968== by 0x509D47: ??? (in /usr/bin/python3.6) ==1968== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1968== ==1968== Conditional jump or move depends on uninitialised value(s) ==1968== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1968== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1968== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1968== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1968== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1968== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1968== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1968== by 0x551B80: ??? (in /usr/bin/python3.6) ==1968== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1968== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1968== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1968== by 0x509D47: ??? (in /usr/bin/python3.6) ==1968== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1968== ==1968== Conditional jump or move depends on uninitialised value(s) ==1968== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1968== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1968== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1968== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1968== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1968== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1968== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1968== by 0x551B80: ??? (in /usr/bin/python3.6) ==1968== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1968== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1968== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1968== by 0x509D47: ??? (in /usr/bin/python3.6) ==1968== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1968== ==1968== Conditional jump or move depends on uninitialised value(s) ==1968== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1968== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1968== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1968== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1968== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1968== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1968== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1968== by 0x551B80: ??? (in /usr/bin/python3.6) ==1968== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1968== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1968== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1968== by 0x509D47: ??? (in /usr/bin/python3.6) ==1968== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1968== ==1968== Conditional jump or move depends on uninitialised value(s) ==1968== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1968== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1968== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1968== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1968== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1968== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==1968== by 0x551B80: ??? (in /usr/bin/python3.6) ==1968== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1968== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1968== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1968== by 0x509D47: ??? (in /usr/bin/python3.6) ==1968== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1968== ==1968== ==1968== HEAP SUMMARY: ==1968== in use at exit: 2,725,642 bytes in 1,595 blocks ==1968== total heap usage: 35,484 allocs, 33,889 frees, 62,975,041 bytes allocated ==1968== ==1968== LEAK SUMMARY: ==1968== definitely lost: 0 bytes in 0 blocks ==1968== indirectly lost: 0 bytes in 0 blocks ==1968== possibly lost: 143,897 bytes in 85 blocks ==1968== still reachable: 2,581,745 bytes in 1,510 blocks ==1968== suppressed: 0 bytes in 0 blocks ==1968== Rerun with --leak-check=full to see details of leaked memory ==1968== ==1968== For counts of detected and suppressed errors, rerun with: -v ==1968== Use --track-origins=yes to see where uninitialised values come from ==1968== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 15606 from 647) ================================================================================ 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.