!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_003 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.30488558853668 Forces: 1 -2.13715951e+00 -5.92436001e+00 -6.08492564e+00 2 -8.42200268e+00 1.43492719e+01 -5.73630976e+00 3 3.22263233e+00 -8.37255117e+00 -1.28908488e+00 4 -4.38302500e+00 6.55806831e+00 3.16123789e+00 5 8.35786636e+00 -1.73843854e+01 -1.29651205e+00 6 3.98021208e+00 2.54078019e+00 -6.36532843e+00 7 3.52037966e+00 -2.12537074e+01 -1.83161097e+01 8 -1.01679719e+01 -1.06541439e+01 4.51882252e+00 9 -1.89293206e+00 -1.17470920e+01 -1.14573152e+01 10 -2.70906169e+00 9.84253535e+00 -1.23962942e+01 11 -6.04415190e+00 -7.31385554e+00 -8.37836864e+00 12 -7.35264684e+00 9.58244179e+00 1.05380462e+01 13 -9.04328943e+00 -6.90367395e+00 -3.12313317e+01 14 4.81170530e+00 7.61980439e+00 -4.57094228e+00 15 2.79645911e+01 -1.06993016e+01 5.61841191e+00 16 3.59316133e+00 2.37762475e+01 7.84657834e+00 17 -1.11669390e+01 -6.49227572e+00 -3.53057527e+00 18 5.02462077e+00 6.73849886e+00 2.16135663e+00 19 3.76339648e+00 -9.20391162e+00 4.71788146e+00 20 -3.44632593e+00 6.58662614e+00 5.44598142e+00 21 -1.03196261e+01 -6.58278467e+00 4.98961832e+00 22 1.23371679e+01 1.87892931e+01 1.40792123e+01 23 2.16066738e+00 -5.46438494e-01 4.93535403e+00 24 3.65351938e+00 3.73202040e+00 3.45991979e+00 25 -1.64525729e+01 -5.43612682e+00 -5.10773671e+00 26 -3.88482721e+00 1.90169127e+01 -6.49418757e+00 27 1.18489622e+01 -2.44996323e+01 1.26056293e+01 28 -1.89062654e+01 1.83705831e+01 6.18156704e+00 29 -2.07690421e+00 -1.16837203e+01 7.42272701e+00 30 6.41046439e+00 1.29534957e+01 6.96488338e+00 31 1.09322356e+01 -6.29564891e+00 6.49343869e+00 32 6.82411949e+00 1.05370304e+01 1.11143558e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.30488558853668 Forces: 1 -2.13715951e+00 -5.92436001e+00 -6.08492564e+00 2 -8.42200268e+00 1.43492719e+01 -5.73630976e+00 3 3.22263233e+00 -8.37255117e+00 -1.28908488e+00 4 -4.38302500e+00 6.55806831e+00 3.16123789e+00 5 8.35786636e+00 -1.73843854e+01 -1.29651205e+00 6 3.98021208e+00 2.54078019e+00 -6.36532843e+00 7 3.52037966e+00 -2.12537074e+01 -1.83161097e+01 8 -1.01679719e+01 -1.06541439e+01 4.51882252e+00 9 -1.89293206e+00 -1.17470920e+01 -1.14573152e+01 10 -2.70906169e+00 9.84253535e+00 -1.23962942e+01 11 -6.04415190e+00 -7.31385554e+00 -8.37836864e+00 12 -7.35264684e+00 9.58244179e+00 1.05380462e+01 13 -9.04328943e+00 -6.90367395e+00 -3.12313317e+01 14 4.81170530e+00 7.61980439e+00 -4.57094228e+00 15 2.79645911e+01 -1.06993016e+01 5.61841191e+00 16 3.59316133e+00 2.37762475e+01 7.84657834e+00 17 -1.11669390e+01 -6.49227572e+00 -3.53057527e+00 18 5.02462077e+00 6.73849886e+00 2.16135663e+00 19 3.76339648e+00 -9.20391162e+00 4.71788146e+00 20 -3.44632593e+00 6.58662614e+00 5.44598142e+00 21 -1.03196261e+01 -6.58278467e+00 4.98961832e+00 22 1.23371679e+01 1.87892931e+01 1.40792123e+01 23 2.16066738e+00 -5.46438494e-01 4.93535403e+00 24 3.65351938e+00 3.73202040e+00 3.45991979e+00 25 -1.64525729e+01 -5.43612682e+00 -5.10773671e+00 26 -3.88482721e+00 1.90169127e+01 -6.49418757e+00 27 1.18489622e+01 -2.44996323e+01 1.26056293e+01 28 -1.89062654e+01 1.83705831e+01 6.18156704e+00 29 -2.07690421e+00 -1.16837203e+01 7.42272701e+00 30 6.41046439e+00 1.29534957e+01 6.96488338e+00 31 1.09322356e+01 -6.29564891e+00 6.49343869e+00 32 6.82411949e+00 1.05370304e+01 1.11143558e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==8704== Memcheck, a memory error detector ==8704== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==8704== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==8704== Command: python runner2.py Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_003 ==8704== ==8704== Conditional jump or move depends on uninitialised value(s) ==8704== at 0x4FCDDB7: __wcsnlen_avx2 (strlen-avx2.S:264) ==8704== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==8704== by 0x4E81C40: wcstombs (wcstombs.c:34) ==8704== by 0x5471CF: ??? (in /usr/bin/python3.6) ==8704== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==8704== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==8704== by 0x5515C0: ??? (in /usr/bin/python3.6) ==8704== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8704== by 0x50A432: ??? (in /usr/bin/python3.6) ==8704== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8704== by 0x5095C7: ??? (in /usr/bin/python3.6) ==8704== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==8704== ==8704== Conditional jump or move depends on uninitialised value(s) ==8704== at 0x4E654E8: internal_utf8_loop (loop.c:298) ==8704== by 0x4E654E8: __gconv_transform_internal_utf8 (skeleton.c:609) ==8704== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==8704== by 0x4E81C40: wcstombs (wcstombs.c:34) ==8704== by 0x5471CF: ??? (in /usr/bin/python3.6) ==8704== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==8704== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==8704== by 0x5515C0: ??? (in /usr/bin/python3.6) ==8704== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8704== by 0x50A432: ??? (in /usr/bin/python3.6) ==8704== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8704== by 0x5095C7: ??? (in /usr/bin/python3.6) ==8704== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==8704== ==8704== Conditional jump or move depends on uninitialised value(s) ==8704== at 0x4E654F1: internal_utf8_loop (loop.c:303) ==8704== by 0x4E654F1: __gconv_transform_internal_utf8 (skeleton.c:609) ==8704== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==8704== by 0x4E81C40: wcstombs (wcstombs.c:34) ==8704== by 0x5471CF: ??? (in /usr/bin/python3.6) ==8704== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==8704== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==8704== by 0x5515C0: ??? (in /usr/bin/python3.6) ==8704== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8704== by 0x50A432: ??? (in /usr/bin/python3.6) ==8704== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8704== by 0x5095C7: ??? (in /usr/bin/python3.6) ==8704== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==8704== ==8704== Conditional jump or move depends on uninitialised value(s) ==8704== at 0x4E65538: internal_utf8_loop (loop.c:298) ==8704== by 0x4E65538: __gconv_transform_internal_utf8 (skeleton.c:609) ==8704== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==8704== by 0x4E81C40: wcstombs (wcstombs.c:34) ==8704== by 0x5471CF: ??? (in /usr/bin/python3.6) ==8704== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==8704== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==8704== by 0x5515C0: ??? (in /usr/bin/python3.6) ==8704== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8704== by 0x50A432: ??? (in /usr/bin/python3.6) ==8704== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8704== by 0x5095C7: ??? (in /usr/bin/python3.6) ==8704== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==8704== ==8704== Conditional jump or move depends on uninitialised value(s) ==8704== at 0x4FCDC2C: __wcsnlen_avx2 (strlen-avx2.S:106) ==8704== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==8704== by 0x4E81C40: wcstombs (wcstombs.c:34) ==8704== by 0x5471CF: ??? (in /usr/bin/python3.6) ==8704== by 0x5474B0: PyUnicode_FSConverter (in /usr/bin/python3.6) ==8704== by 0x4CAA11: ??? (in /usr/bin/python3.6) ==8704== by 0x5515C0: ??? (in /usr/bin/python3.6) ==8704== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8704== by 0x50A432: ??? (in /usr/bin/python3.6) ==8704== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8704== by 0x5095C7: ??? (in /usr/bin/python3.6) ==8704== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==8704== ==8704== ==8704== HEAP SUMMARY: ==8704== in use at exit: 2,776,543 bytes in 1,537 blocks ==8704== total heap usage: 50,277 allocs, 48,740 frees, 63,089,580 bytes allocated ==8704== ==8704== LEAK SUMMARY: ==8704== definitely lost: 0 bytes in 0 blocks ==8704== indirectly lost: 0 bytes in 0 blocks ==8704== possibly lost: 145,616 bytes in 85 blocks ==8704== still reachable: 2,630,927 bytes in 1,452 blocks ==8704== suppressed: 0 bytes in 0 blocks ==8704== Rerun with --leak-check=full to see details of leaked memory ==8704== ==8704== For counts of detected and suppressed errors, rerun with: -v ==8704== Use --track-origins=yes to see where uninitialised values come from ==8704== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11849 from 673) ================================================================================ 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.