!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 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 = 0.6503435587162683 Forces: 1 -9.53271715e+00 -8.02637698e+00 -1.71728211e+01 2 2.03289434e+00 3.52077605e+00 -1.81444024e+01 3 1.05331077e+01 -8.37516378e+00 -1.75416476e+00 4 -5.15608357e+00 8.93820545e+00 1.12391994e+01 5 -2.10589118e+01 -2.13868973e+01 -1.03609903e+01 6 2.04204375e+01 2.28311526e+01 -3.25429865e+01 7 3.75500877e+01 -3.01151011e+01 1.04294051e+01 8 -3.09944728e+01 1.28023883e+01 2.18314350e+01 9 -2.21951320e+01 -1.22414738e+01 -3.06863767e+01 10 -3.91582720e+00 3.53635879e+01 -3.45969183e+01 11 8.05276364e+00 -3.86791387e+01 3.41837486e+01 12 -2.41371556e+01 2.24141748e+01 6.88521991e+00 13 1.49618754e+01 -2.44661306e+01 -3.50622067e+01 14 1.78559774e+01 1.63053408e+01 -1.07143386e+01 15 3.21122020e+01 -1.31624964e+01 -6.80217672e+00 16 6.48582006e+00 3.96084634e+01 1.30540822e+01 17 -2.08312838e+01 -5.42488476e+00 -5.62089325e-01 18 5.26721539e+00 -1.74667310e+00 -8.35507720e+00 19 1.69491438e+01 -1.02212460e+01 8.98874013e+00 20 -7.64214766e+00 8.68801314e+00 1.16779576e+01 21 -2.76304553e+01 -1.83186731e+01 1.87414343e+01 22 1.80079472e+01 1.54644415e+01 -1.26014518e+01 23 1.90228412e+01 -9.88664054e+00 2.08091020e+01 24 -8.35825214e+00 3.02446863e+00 8.09790774e+00 25 -3.04844178e+01 -1.02406844e+01 -1.79069073e+00 26 -7.87517893e-01 4.11946616e+01 -2.32898281e+01 27 -1.98944139e+01 -3.37309640e+01 2.43564239e+01 28 -2.16868455e+01 1.43757972e+01 1.12575912e+01 29 -1.46378937e+01 -4.03356678e+01 -9.43011538e+00 30 1.68928000e+01 2.33113355e+01 -2.12135017e+00 31 2.38298418e+01 -1.98649161e+01 1.32756992e+01 32 1.89685727e+01 3.83803214e+01 4.11600382e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.6503435587162683 Forces: 1 -9.53271715e+00 -8.02637698e+00 -1.71728211e+01 2 2.03289434e+00 3.52077605e+00 -1.81444024e+01 3 1.05331077e+01 -8.37516378e+00 -1.75416476e+00 4 -5.15608357e+00 8.93820545e+00 1.12391994e+01 5 -2.10589118e+01 -2.13868973e+01 -1.03609903e+01 6 2.04204375e+01 2.28311526e+01 -3.25429865e+01 7 3.75500877e+01 -3.01151011e+01 1.04294051e+01 8 -3.09944728e+01 1.28023883e+01 2.18314350e+01 9 -2.21951320e+01 -1.22414738e+01 -3.06863767e+01 10 -3.91582720e+00 3.53635879e+01 -3.45969183e+01 11 8.05276364e+00 -3.86791387e+01 3.41837486e+01 12 -2.41371556e+01 2.24141748e+01 6.88521991e+00 13 1.49618754e+01 -2.44661306e+01 -3.50622067e+01 14 1.78559774e+01 1.63053408e+01 -1.07143386e+01 15 3.21122020e+01 -1.31624964e+01 -6.80217672e+00 16 6.48582006e+00 3.96084634e+01 1.30540822e+01 17 -2.08312838e+01 -5.42488476e+00 -5.62089325e-01 18 5.26721539e+00 -1.74667310e+00 -8.35507720e+00 19 1.69491438e+01 -1.02212460e+01 8.98874013e+00 20 -7.64214766e+00 8.68801314e+00 1.16779576e+01 21 -2.76304553e+01 -1.83186731e+01 1.87414343e+01 22 1.80079472e+01 1.54644415e+01 -1.26014518e+01 23 1.90228412e+01 -9.88664054e+00 2.08091020e+01 24 -8.35825214e+00 3.02446863e+00 8.09790774e+00 25 -3.04844178e+01 -1.02406844e+01 -1.79069073e+00 26 -7.87517893e-01 4.11946616e+01 -2.32898281e+01 27 -1.98944139e+01 -3.37309640e+01 2.43564239e+01 28 -2.16868455e+01 1.43757972e+01 1.12575912e+01 29 -1.46378937e+01 -4.03356678e+01 -9.43011538e+00 30 1.68928000e+01 2.33113355e+01 -2.12135017e+00 31 2.38298418e+01 -1.98649161e+01 1.32756992e+01 32 1.89685727e+01 3.83803214e+01 4.11600382e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==28763== Memcheck, a memory error detector ==28763== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==28763== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==28763== Command: python runner2.py SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==28763== ==28763== Conditional jump or move depends on uninitialised value(s) ==28763== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==28763== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==28763== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==28763== by 0x547A3F: ??? (in /usr/bin/python3.6) ==28763== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==28763== by 0x5BA640: ??? (in /usr/bin/python3.6) ==28763== by 0x551B80: ??? (in /usr/bin/python3.6) ==28763== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==28763== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==28763== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==28763== by 0x509D47: ??? (in /usr/bin/python3.6) ==28763== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==28763== ==28763== Conditional jump or move depends on uninitialised value(s) ==28763== at 0x4E63408: internal_utf8_loop (loop.c:298) ==28763== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==28763== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==28763== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==28763== by 0x547A3F: ??? (in /usr/bin/python3.6) ==28763== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==28763== by 0x5BA640: ??? (in /usr/bin/python3.6) ==28763== by 0x551B80: ??? (in /usr/bin/python3.6) ==28763== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==28763== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==28763== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==28763== by 0x509D47: ??? (in /usr/bin/python3.6) ==28763== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==28763== ==28763== Conditional jump or move depends on uninitialised value(s) ==28763== at 0x4E63411: internal_utf8_loop (loop.c:303) ==28763== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==28763== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==28763== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==28763== by 0x547A3F: ??? (in /usr/bin/python3.6) ==28763== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==28763== by 0x5BA640: ??? (in /usr/bin/python3.6) ==28763== by 0x551B80: ??? (in /usr/bin/python3.6) ==28763== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==28763== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==28763== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==28763== by 0x509D47: ??? (in /usr/bin/python3.6) ==28763== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==28763== ==28763== Conditional jump or move depends on uninitialised value(s) ==28763== at 0x4E63458: internal_utf8_loop (loop.c:298) ==28763== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==28763== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==28763== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==28763== by 0x547A3F: ??? (in /usr/bin/python3.6) ==28763== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==28763== by 0x5BA640: ??? (in /usr/bin/python3.6) ==28763== by 0x551B80: ??? (in /usr/bin/python3.6) ==28763== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==28763== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==28763== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==28763== by 0x509D47: ??? (in /usr/bin/python3.6) ==28763== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==28763== ==28763== Conditional jump or move depends on uninitialised value(s) ==28763== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==28763== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==28763== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==28763== by 0x547A3F: ??? (in /usr/bin/python3.6) ==28763== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==28763== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==28763== by 0x551B80: ??? (in /usr/bin/python3.6) ==28763== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==28763== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==28763== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==28763== by 0x509D47: ??? (in /usr/bin/python3.6) ==28763== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==28763== ==28763== ==28763== HEAP SUMMARY: ==28763== in use at exit: 2,725,642 bytes in 1,595 blocks ==28763== total heap usage: 35,412 allocs, 33,817 frees, 63,423,870 bytes allocated ==28763== ==28763== LEAK SUMMARY: ==28763== definitely lost: 0 bytes in 0 blocks ==28763== indirectly lost: 0 bytes in 0 blocks ==28763== possibly lost: 143,897 bytes in 85 blocks ==28763== still reachable: 2,581,745 bytes in 1,510 blocks ==28763== suppressed: 0 bytes in 0 blocks ==28763== Rerun with --leak-check=full to see details of leaked memory ==28763== ==28763== For counts of detected and suppressed errors, rerun with: -v ==28763== Use --track-origins=yes to see where uninitialised values come from ==28763== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 15606 from 648) ================================================================================ 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.