!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 224.25499005448236 Forces: 1 -1.23219456e+01 -1.16902166e+01 -1.65093818e+01 2 -5.36183920e+00 1.09464186e+00 -2.90967890e+01 3 2.42410790e+00 -2.20275718e+01 -6.29906524e+00 4 -2.67165163e+01 2.54134257e+00 1.68787454e+00 5 3.26775588e+00 -2.34133914e+01 -1.02329274e+01 6 1.66864080e+01 -5.44375269e+00 -2.37157523e+01 7 1.33663641e+01 -4.38377707e+01 -1.36896979e+01 8 -2.10172036e+00 -2.03663689e+01 -1.19355200e+01 9 -2.79816075e+01 -2.25628035e+00 -2.72009924e+01 10 -1.75450075e+01 3.43098059e+01 -4.10169367e+01 11 -3.30099721e+01 -2.35645970e+01 3.02108832e+00 12 -2.70494209e+01 1.96491054e+01 1.93536176e+00 13 2.47730319e+01 -7.24674747e+00 -5.43824766e+01 14 1.36953625e+01 8.74073583e+00 -1.06714733e+01 15 5.32105623e+01 1.97613525e+01 -1.02314945e+01 16 1.51345522e+01 5.99601042e+01 2.48501122e+01 17 -2.26687644e+01 -1.32300391e+01 3.63550252e+00 18 -5.58901758e-01 2.64786103e+00 2.20619214e-01 19 1.17114031e-01 -1.66376125e+01 2.28625704e+01 20 -1.18679684e+01 4.89393668e+00 1.39547104e+01 21 3.30162639e+00 -2.84056525e+01 7.14305173e+00 22 4.29315875e+01 2.44281612e+00 2.05263945e+01 23 6.98567372e+00 -7.86712199e+00 1.16147419e+01 24 -1.92101471e+00 -7.40288039e+00 2.69874056e+01 25 -3.23021318e+01 -6.66022689e+00 -1.11701930e+00 26 -4.67172655e+00 3.96301776e+01 -6.55196681e+00 27 5.25816449e+00 -3.17307233e+01 3.33610344e+01 28 -4.04669502e+01 3.16454057e+01 1.25953011e+01 29 2.11559660e+00 -7.52776304e-02 2.02294764e+01 30 2.48241356e+01 2.26677311e+01 5.41117818e+00 31 2.21603270e+01 1.41385693e+00 2.38284758e+01 32 1.62931171e+01 2.04573577e+01 2.87865944e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 224.25499005448236 Forces: 1 -1.23219456e+01 -1.16902166e+01 -1.65093818e+01 2 -5.36183920e+00 1.09464186e+00 -2.90967890e+01 3 2.42410790e+00 -2.20275718e+01 -6.29906524e+00 4 -2.67165163e+01 2.54134257e+00 1.68787454e+00 5 3.26775588e+00 -2.34133914e+01 -1.02329274e+01 6 1.66864080e+01 -5.44375269e+00 -2.37157523e+01 7 1.33663641e+01 -4.38377707e+01 -1.36896979e+01 8 -2.10172036e+00 -2.03663689e+01 -1.19355200e+01 9 -2.79816075e+01 -2.25628035e+00 -2.72009924e+01 10 -1.75450075e+01 3.43098059e+01 -4.10169367e+01 11 -3.30099721e+01 -2.35645970e+01 3.02108832e+00 12 -2.70494209e+01 1.96491054e+01 1.93536176e+00 13 2.47730319e+01 -7.24674747e+00 -5.43824766e+01 14 1.36953625e+01 8.74073583e+00 -1.06714733e+01 15 5.32105623e+01 1.97613525e+01 -1.02314945e+01 16 1.51345522e+01 5.99601042e+01 2.48501122e+01 17 -2.26687644e+01 -1.32300391e+01 3.63550252e+00 18 -5.58901758e-01 2.64786103e+00 2.20619214e-01 19 1.17114031e-01 -1.66376125e+01 2.28625704e+01 20 -1.18679684e+01 4.89393668e+00 1.39547104e+01 21 3.30162639e+00 -2.84056525e+01 7.14305173e+00 22 4.29315875e+01 2.44281612e+00 2.05263945e+01 23 6.98567372e+00 -7.86712199e+00 1.16147419e+01 24 -1.92101471e+00 -7.40288039e+00 2.69874056e+01 25 -3.23021318e+01 -6.66022689e+00 -1.11701930e+00 26 -4.67172655e+00 3.96301776e+01 -6.55196681e+00 27 5.25816449e+00 -3.17307233e+01 3.33610344e+01 28 -4.04669502e+01 3.16454057e+01 1.25953011e+01 29 2.11559660e+00 -7.52776304e-02 2.02294764e+01 30 2.48241356e+01 2.26677311e+01 5.41117818e+00 31 2.21603270e+01 1.41385693e+00 2.38284758e+01 32 1.62931171e+01 2.04573577e+01 2.87865944e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==2955== Memcheck, a memory error detector ==2955== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==2955== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==2955== Command: python runner2.py SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==2955== ==2955== Conditional jump or move depends on uninitialised value(s) ==2955== at 0x4FCDC2C: __wcsnlen_avx2 (strlen-avx2.S:106) ==2955== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==2955== by 0x4E81C40: wcstombs (wcstombs.c:34) ==2955== by 0x5471CF: ??? (in /usr/bin/python3.6) ==2955== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==2955== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==2955== by 0x5515C0: ??? (in /usr/bin/python3.6) ==2955== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==2955== by 0x50A432: ??? (in /usr/bin/python3.6) ==2955== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==2955== by 0x5095C7: ??? (in /usr/bin/python3.6) ==2955== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==2955== ==2955== Conditional jump or move depends on uninitialised value(s) ==2955== at 0x4E654E8: internal_utf8_loop (loop.c:298) ==2955== by 0x4E654E8: __gconv_transform_internal_utf8 (skeleton.c:609) ==2955== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==2955== by 0x4E81C40: wcstombs (wcstombs.c:34) ==2955== by 0x5471CF: ??? (in /usr/bin/python3.6) ==2955== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==2955== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==2955== by 0x5515C0: ??? (in /usr/bin/python3.6) ==2955== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==2955== by 0x50A432: ??? (in /usr/bin/python3.6) ==2955== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==2955== by 0x5095C7: ??? (in /usr/bin/python3.6) ==2955== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==2955== ==2955== Conditional jump or move depends on uninitialised value(s) ==2955== at 0x4E654F1: internal_utf8_loop (loop.c:303) ==2955== by 0x4E654F1: __gconv_transform_internal_utf8 (skeleton.c:609) ==2955== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==2955== by 0x4E81C40: wcstombs (wcstombs.c:34) ==2955== by 0x5471CF: ??? (in /usr/bin/python3.6) ==2955== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==2955== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==2955== by 0x5515C0: ??? (in /usr/bin/python3.6) ==2955== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==2955== by 0x50A432: ??? (in /usr/bin/python3.6) ==2955== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==2955== by 0x5095C7: ??? (in /usr/bin/python3.6) ==2955== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==2955== ==2955== Conditional jump or move depends on uninitialised value(s) ==2955== at 0x4E65538: internal_utf8_loop (loop.c:298) ==2955== by 0x4E65538: __gconv_transform_internal_utf8 (skeleton.c:609) ==2955== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==2955== by 0x4E81C40: wcstombs (wcstombs.c:34) ==2955== by 0x5471CF: ??? (in /usr/bin/python3.6) ==2955== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==2955== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==2955== by 0x5515C0: ??? (in /usr/bin/python3.6) ==2955== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==2955== by 0x50A432: ??? (in /usr/bin/python3.6) ==2955== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==2955== by 0x5095C7: ??? (in /usr/bin/python3.6) ==2955== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==2955== ==2955== Conditional jump or move depends on uninitialised value(s) ==2955== at 0x4FCDDB7: __wcsnlen_avx2 (strlen-avx2.S:264) ==2955== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==2955== by 0x4E81C40: wcstombs (wcstombs.c:34) ==2955== by 0x5471CF: ??? (in /usr/bin/python3.6) ==2955== by 0x5474B0: PyUnicode_FSConverter (in /usr/bin/python3.6) ==2955== by 0x4C4D46: ??? (in /usr/bin/python3.6) ==2955== by 0x4F7E48: ??? (in /usr/bin/python3.6) ==2955== by 0x4FB843: ??? (in /usr/bin/python3.6) ==2955== by 0x4FC3D4: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==2955== by 0x4C6448: ??? (in /usr/bin/python3.6) ==2955== by 0x50A259: ??? (in /usr/bin/python3.6) ==2955== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==2955== ==2955== ==2955== HEAP SUMMARY: ==2955== in use at exit: 2,776,403 bytes in 1,535 blocks ==2955== total heap usage: 49,578 allocs, 48,043 frees, 62,728,012 bytes allocated ==2955== ==2955== LEAK SUMMARY: ==2955== definitely lost: 0 bytes in 0 blocks ==2955== indirectly lost: 0 bytes in 0 blocks ==2955== possibly lost: 145,088 bytes in 84 blocks ==2955== still reachable: 2,631,315 bytes in 1,451 blocks ==2955== suppressed: 0 bytes in 0 blocks ==2955== Rerun with --leak-check=full to see details of leaked memory ==2955== ==2955== For counts of detected and suppressed errors, rerun with: -v ==2955== Use --track-origins=yes to see where uninitialised values come from ==2955== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12698 from 685) ================================================================================ 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.