!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 Supported species : Rb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Rb (Configuration in file "config-F-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 449.37713590891605 Forces: 1 -7.75830433e+00 -7.13153750e+00 -7.82280170e+00 2 -2.38180999e+00 -3.05124342e+00 -1.34746145e+01 3 -2.54364629e+00 -1.29376053e+01 -2.77054014e+00 4 -1.30639161e+01 -1.50435282e+00 -2.82978186e+00 5 2.00894953e+00 -1.14524266e+01 -9.29526210e+00 6 9.53357689e+00 -2.90581118e+00 -1.07193290e+01 7 9.91134701e+00 -1.20062508e+01 -4.05258840e+00 8 2.59195097e+00 -4.94945652e+00 -3.24734099e+00 9 -9.09621807e+00 1.74377292e+00 -1.22116913e+01 10 -2.52531231e+00 1.21798133e+01 -1.16570323e+01 11 -5.58837228e+00 7.45456976e-01 -4.05468241e+00 12 -1.15660772e+01 1.04298066e+01 -2.26486609e+00 13 3.70727797e+00 1.84518385e+00 -1.55545180e+01 14 8.83511162e+00 8.44941087e+00 -7.95473801e+00 15 1.51958517e+01 2.50179050e+00 -3.22913908e+00 16 2.35576627e+00 1.56825546e+01 -2.09368606e+00 17 -1.12997468e+01 -8.96156014e+00 8.70586536e-01 18 -3.23170795e+00 -3.71601529e+00 3.39864079e+00 19 -9.16247088e-01 -1.10459851e+01 9.49581941e+00 20 -9.84490741e+00 -5.81940217e-01 9.92143525e+00 21 1.83158618e+00 -1.32247060e+01 4.60762017e+00 22 1.46992424e+01 -1.97834185e+00 3.78455977e+00 23 7.46977125e+00 -5.95284073e+00 8.50969788e+00 24 1.97948615e+00 -3.32072055e+00 1.34681095e+01 25 -1.34831300e+01 2.66524600e+00 2.70497642e+00 26 -3.30697196e+00 1.48221730e+01 3.14693525e+00 27 -3.69049518e+00 4.21886274e-01 1.29906800e+01 28 -9.54848776e+00 8.34315525e+00 7.95772965e+00 29 3.38826839e+00 1.92863388e+00 5.69056714e+00 30 1.17059137e+01 1.10001013e+01 3.12563700e+00 31 1.11667928e+01 1.80895095e+00 1.11495154e+01 32 3.46445784e+00 1.01528578e+01 1.24101017e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Rb (Configuration in file "config-T-Rb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 449.37713590891605 Forces: 1 -7.75830433e+00 -7.13153750e+00 -7.82280170e+00 2 -2.38180999e+00 -3.05124342e+00 -1.34746145e+01 3 -2.54364629e+00 -1.29376053e+01 -2.77054014e+00 4 -1.30639161e+01 -1.50435282e+00 -2.82978186e+00 5 2.00894953e+00 -1.14524266e+01 -9.29526210e+00 6 9.53357689e+00 -2.90581118e+00 -1.07193290e+01 7 9.91134701e+00 -1.20062508e+01 -4.05258840e+00 8 2.59195097e+00 -4.94945652e+00 -3.24734099e+00 9 -9.09621807e+00 1.74377292e+00 -1.22116913e+01 10 -2.52531231e+00 1.21798133e+01 -1.16570323e+01 11 -5.58837228e+00 7.45456976e-01 -4.05468241e+00 12 -1.15660772e+01 1.04298066e+01 -2.26486609e+00 13 3.70727797e+00 1.84518385e+00 -1.55545180e+01 14 8.83511162e+00 8.44941087e+00 -7.95473801e+00 15 1.51958517e+01 2.50179050e+00 -3.22913908e+00 16 2.35576627e+00 1.56825546e+01 -2.09368606e+00 17 -1.12997468e+01 -8.96156014e+00 8.70586536e-01 18 -3.23170795e+00 -3.71601529e+00 3.39864079e+00 19 -9.16247088e-01 -1.10459851e+01 9.49581941e+00 20 -9.84490741e+00 -5.81940217e-01 9.92143525e+00 21 1.83158618e+00 -1.32247060e+01 4.60762017e+00 22 1.46992424e+01 -1.97834185e+00 3.78455977e+00 23 7.46977125e+00 -5.95284073e+00 8.50969788e+00 24 1.97948615e+00 -3.32072055e+00 1.34681095e+01 25 -1.34831300e+01 2.66524600e+00 2.70497642e+00 26 -3.30697196e+00 1.48221730e+01 3.14693525e+00 27 -3.69049518e+00 4.21886274e-01 1.29906800e+01 28 -9.54848776e+00 8.34315525e+00 7.95772965e+00 29 3.38826839e+00 1.92863388e+00 5.69056714e+00 30 1.17059137e+01 1.10001013e+01 3.12563700e+00 31 1.11667928e+01 1.80895095e+00 1.11495154e+01 32 3.46445784e+00 1.01528578e+01 1.24101017e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==92903== Memcheck, a memory error detector ==92903== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==92903== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==92903== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 ==92903== ==92903== Conditional jump or move depends on uninitialised value(s) ==92903== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==92903== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==92903== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==92903== by 0x547A3F: ??? (in /usr/bin/python3.6) ==92903== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==92903== by 0x5BA640: ??? (in /usr/bin/python3.6) ==92903== by 0x551B80: ??? (in /usr/bin/python3.6) ==92903== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==92903== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==92903== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==92903== by 0x509D47: ??? (in /usr/bin/python3.6) ==92903== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==92903== ==92903== Conditional jump or move depends on uninitialised value(s) ==92903== at 0x4E63408: internal_utf8_loop (loop.c:298) ==92903== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==92903== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==92903== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==92903== by 0x547A3F: ??? (in /usr/bin/python3.6) ==92903== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==92903== by 0x5BA640: ??? (in /usr/bin/python3.6) ==92903== by 0x551B80: ??? (in /usr/bin/python3.6) ==92903== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==92903== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==92903== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==92903== by 0x509D47: ??? (in /usr/bin/python3.6) ==92903== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==92903== ==92903== Conditional jump or move depends on uninitialised value(s) ==92903== at 0x4E63411: internal_utf8_loop (loop.c:303) ==92903== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==92903== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==92903== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==92903== by 0x547A3F: ??? (in /usr/bin/python3.6) ==92903== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==92903== by 0x5BA640: ??? (in /usr/bin/python3.6) ==92903== by 0x551B80: ??? (in /usr/bin/python3.6) ==92903== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==92903== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==92903== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==92903== by 0x509D47: ??? (in /usr/bin/python3.6) ==92903== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==92903== ==92903== Conditional jump or move depends on uninitialised value(s) ==92903== at 0x4E63458: internal_utf8_loop (loop.c:298) ==92903== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==92903== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==92903== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==92903== by 0x547A3F: ??? (in /usr/bin/python3.6) ==92903== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==92903== by 0x5BA640: ??? (in /usr/bin/python3.6) ==92903== by 0x551B80: ??? (in /usr/bin/python3.6) ==92903== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==92903== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==92903== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==92903== by 0x509D47: ??? (in /usr/bin/python3.6) ==92903== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==92903== ==92903== Conditional jump or move depends on uninitialised value(s) ==92903== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==92903== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==92903== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==92903== by 0x547A3F: ??? (in /usr/bin/python3.6) ==92903== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==92903== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==92903== by 0x4F8388: ??? (in /usr/bin/python3.6) ==92903== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==92903== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==92903== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==92903== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==92903== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==92903== ==92903== ==92903== HEAP SUMMARY: ==92903== in use at exit: 2,765,467 bytes in 1,647 blocks ==92903== total heap usage: 31,862 allocs, 30,215 frees, 60,901,742 bytes allocated ==92903== ==92903== LEAK SUMMARY: ==92903== definitely lost: 0 bytes in 0 blocks ==92903== indirectly lost: 0 bytes in 0 blocks ==92903== possibly lost: 146,155 bytes in 87 blocks ==92903== still reachable: 2,619,312 bytes in 1,560 blocks ==92903== suppressed: 0 bytes in 0 blocks ==92903== Rerun with --leak-check=full to see details of leaked memory ==92903== ==92903== For counts of detected and suppressed errors, rerun with: -v ==92903== Use --track-origins=yes to see where uninitialised values come from ==92903== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11172 from 634) ================================================================================ 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.