!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6543.200236293462 Forces: 1 -6.74872200e+02 -1.94901508e+03 -2.62498549e+03 2 -5.45327447e+00 3.49778578e+02 -3.33965159e+02 3 1.17318511e+03 -1.04095545e+03 3.94787629e+02 4 -6.28071835e+02 2.80597957e+03 2.03634598e+03 5 1.31371187e+01 -3.90875899e+02 -2.53060240e+02 6 1.05381310e+02 6.63931908e+01 -1.93192233e+02 7 -2.97041709e+02 -2.56988702e+03 -2.64334477e+03 8 -8.88037259e+02 -9.23592761e+02 2.02971583e+02 9 -2.86333844e+01 -1.25883996e+02 -1.70639674e+02 10 -5.54288621e+02 2.69628363e+02 -6.85406811e+02 11 -7.91173266e+02 -8.51246874e+02 -2.14600461e+01 12 -2.19422035e+02 6.15720045e+02 -2.96051218e+02 13 -1.36553887e+03 -6.20015342e+02 -2.68206008e+03 14 3.65201292e+02 3.90931689e+02 -1.55826962e+02 15 2.54585723e+03 4.85010319e+02 1.57945253e+03 16 7.91048538e+02 1.71070172e+03 1.10662846e+03 17 -5.08778016e+02 -2.22994961e+02 2.41685396e+02 18 -2.94507772e+00 9.18896730e+03 -8.67582506e+03 19 2.90965954e+02 -9.18524419e+03 8.72127057e+03 20 -2.19191359e+02 1.26647648e+02 1.53162038e+02 21 -7.28782652e+02 -4.76148199e+02 -4.14322166e+01 22 1.37022194e+03 2.63919835e+03 2.04014642e+03 23 1.15563000e+03 -5.90178943e+02 8.43600316e+02 24 -7.77341145e+02 5.83236080e+02 2.84435492e+02 25 -3.74139284e+02 -6.26613912e+02 5.58173544e+02 26 2.62961011e+01 6.59486092e+02 -4.25790701e+02 27 2.37468475e+03 -3.07025048e+03 5.51189344e+02 28 -3.01481374e+03 2.58280409e+03 5.36509088e+00 29 -1.19273189e+03 -1.18390405e+03 -1.66262888e+03 30 5.77648691e+02 7.06448220e+02 -2.11512938e+02 31 1.38692966e+03 -5.27767591e+02 1.10162893e+03 32 9.50679224e+01 1.17364349e+03 1.25633916e+03 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6543.200236293462 Forces: 1 -6.74872200e+02 -1.94901508e+03 -2.62498549e+03 2 -5.45327447e+00 3.49778578e+02 -3.33965159e+02 3 1.17318511e+03 -1.04095545e+03 3.94787629e+02 4 -6.28071835e+02 2.80597957e+03 2.03634598e+03 5 1.31371187e+01 -3.90875899e+02 -2.53060240e+02 6 1.05381310e+02 6.63931908e+01 -1.93192233e+02 7 -2.97041709e+02 -2.56988702e+03 -2.64334477e+03 8 -8.88037259e+02 -9.23592761e+02 2.02971583e+02 9 -2.86333844e+01 -1.25883996e+02 -1.70639674e+02 10 -5.54288621e+02 2.69628363e+02 -6.85406811e+02 11 -7.91173266e+02 -8.51246874e+02 -2.14600461e+01 12 -2.19422035e+02 6.15720045e+02 -2.96051218e+02 13 -1.36553887e+03 -6.20015342e+02 -2.68206008e+03 14 3.65201292e+02 3.90931689e+02 -1.55826962e+02 15 2.54585723e+03 4.85010319e+02 1.57945253e+03 16 7.91048538e+02 1.71070172e+03 1.10662846e+03 17 -5.08778016e+02 -2.22994961e+02 2.41685396e+02 18 -2.94507772e+00 9.18896730e+03 -8.67582506e+03 19 2.90965954e+02 -9.18524419e+03 8.72127057e+03 20 -2.19191359e+02 1.26647648e+02 1.53162038e+02 21 -7.28782652e+02 -4.76148199e+02 -4.14322166e+01 22 1.37022194e+03 2.63919835e+03 2.04014642e+03 23 1.15563000e+03 -5.90178943e+02 8.43600316e+02 24 -7.77341145e+02 5.83236080e+02 2.84435492e+02 25 -3.74139284e+02 -6.26613912e+02 5.58173544e+02 26 2.62961011e+01 6.59486092e+02 -4.25790701e+02 27 2.37468475e+03 -3.07025048e+03 5.51189344e+02 28 -3.01481374e+03 2.58280409e+03 5.36509088e+00 29 -1.19273189e+03 -1.18390405e+03 -1.66262888e+03 30 5.77648691e+02 7.06448220e+02 -2.11512938e+02 31 1.38692966e+03 -5.27767591e+02 1.10162893e+03 32 9.50679224e+01 1.17364349e+03 1.25633916e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==97135== Memcheck, a memory error detector ==97135== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==97135== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==97135== Command: python runner2.py LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 ==97135== ==97135== Conditional jump or move depends on uninitialised value(s) ==97135== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==97135== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==97135== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97135== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97135== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97135== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97135== by 0x551B80: ??? (in /usr/bin/python3.6) ==97135== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97135== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97135== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97135== by 0x509D47: ??? (in /usr/bin/python3.6) ==97135== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97135== ==97135== Conditional jump or move depends on uninitialised value(s) ==97135== at 0x4E63408: internal_utf8_loop (loop.c:298) ==97135== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==97135== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==97135== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97135== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97135== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97135== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97135== by 0x551B80: ??? (in /usr/bin/python3.6) ==97135== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97135== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97135== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97135== by 0x509D47: ??? (in /usr/bin/python3.6) ==97135== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97135== ==97135== Conditional jump or move depends on uninitialised value(s) ==97135== at 0x4E63411: internal_utf8_loop (loop.c:303) ==97135== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==97135== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==97135== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97135== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97135== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97135== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97135== by 0x551B80: ??? (in /usr/bin/python3.6) ==97135== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97135== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97135== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97135== by 0x509D47: ??? (in /usr/bin/python3.6) ==97135== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97135== ==97135== Conditional jump or move depends on uninitialised value(s) ==97135== at 0x4E63458: internal_utf8_loop (loop.c:298) ==97135== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==97135== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==97135== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97135== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97135== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97135== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97135== by 0x551B80: ??? (in /usr/bin/python3.6) ==97135== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97135== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97135== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97135== by 0x509D47: ??? (in /usr/bin/python3.6) ==97135== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97135== ==97135== Conditional jump or move depends on uninitialised value(s) ==97135== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==97135== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==97135== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97135== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97135== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==97135== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==97135== by 0x551B80: ??? (in /usr/bin/python3.6) ==97135== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97135== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97135== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97135== by 0x509D47: ??? (in /usr/bin/python3.6) ==97135== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97135== ==97135== ==97135== HEAP SUMMARY: ==97135== in use at exit: 2,764,995 bytes in 1,647 blocks ==97135== total heap usage: 35,973 allocs, 34,326 frees, 61,169,628 bytes allocated ==97135== ==97135== LEAK SUMMARY: ==97135== definitely lost: 0 bytes in 0 blocks ==97135== indirectly lost: 0 bytes in 0 blocks ==97135== possibly lost: 146,155 bytes in 87 blocks ==97135== still reachable: 2,618,840 bytes in 1,560 blocks ==97135== suppressed: 0 bytes in 0 blocks ==97135== Rerun with --leak-check=full to see details of leaked memory ==97135== ==97135== For counts of detected and suppressed errors, rerun with: -v ==97135== Use --track-origins=yes to see where uninitialised values come from ==97135== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11564 from 637) ================================================================================ 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.