!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 701.7479432560854 Forces: 1 -2.32141622e+01 -4.61735779e+01 -4.91491437e+01 2 -2.27885903e+01 3.35778050e+01 -4.07275389e+01 3 3.19616645e+01 -8.11271329e+01 -3.73497203e+01 4 -5.56559897e+01 3.34067155e+01 4.51350250e+00 5 -5.57310805e+00 -7.56396313e+01 -2.10323395e+01 6 4.59533113e+01 2.94919343e+01 -4.94854384e+01 7 4.27007705e+01 -1.41806358e+02 -1.04440553e+02 8 -7.06522104e+01 -5.30993193e+01 -9.35490398e+00 9 -4.72621059e+01 -3.85222701e+01 -8.22086287e+01 10 -2.31607575e+01 9.12027274e+01 -9.74681829e+01 11 -1.78402626e+01 -6.58465748e+01 1.60165065e+01 12 -5.58777786e+01 7.90406432e+01 1.06556281e+01 13 -3.42149357e+01 -6.88340709e+01 -2.00377812e+02 14 4.37546618e+01 5.41803410e+01 -3.60675767e+01 15 1.85057768e+02 -2.27283671e+01 4.82063211e+01 16 2.69823259e+01 1.51284173e+02 6.70156702e+01 17 -8.93955391e+01 -5.62196236e+01 -1.43051911e+01 18 5.27920526e+01 7.10130933e+01 4.33994293e+01 19 2.28167125e+01 -6.58311551e+01 3.58659543e+01 20 -3.33484429e+01 4.15624972e+01 4.18437848e+01 21 -5.96906714e+01 -5.69290767e+01 3.92100569e+01 22 1.02736474e+02 1.14263207e+02 7.98228038e+01 23 2.47981395e+01 -1.48774750e+01 5.48195062e+01 24 1.36801889e+01 3.10699029e+01 2.60055496e+01 25 -6.68983282e+01 -2.96995190e+01 4.53286924e+01 26 -3.03899248e+01 9.98448491e+01 -4.46916840e+01 27 5.35817159e+01 -1.56687138e+02 5.77821303e+01 28 -1.32444508e+02 1.10743130e+02 2.69899460e+01 29 -3.99407044e+01 -5.80842791e+01 4.25344261e+01 30 4.69564099e+01 7.42030568e+01 -7.32376946e+00 31 7.26103711e+01 -5.66591755e+01 7.28674645e+01 32 4.19654539e+01 7.38806686e+01 8.11051105e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 701.7479432560854 Forces: 1 -2.32141622e+01 -4.61735779e+01 -4.91491437e+01 2 -2.27885903e+01 3.35778050e+01 -4.07275389e+01 3 3.19616645e+01 -8.11271329e+01 -3.73497203e+01 4 -5.56559897e+01 3.34067155e+01 4.51350250e+00 5 -5.57310805e+00 -7.56396313e+01 -2.10323395e+01 6 4.59533113e+01 2.94919343e+01 -4.94854384e+01 7 4.27007705e+01 -1.41806358e+02 -1.04440553e+02 8 -7.06522104e+01 -5.30993193e+01 -9.35490398e+00 9 -4.72621059e+01 -3.85222701e+01 -8.22086287e+01 10 -2.31607575e+01 9.12027274e+01 -9.74681829e+01 11 -1.78402626e+01 -6.58465748e+01 1.60165065e+01 12 -5.58777786e+01 7.90406432e+01 1.06556281e+01 13 -3.42149357e+01 -6.88340709e+01 -2.00377812e+02 14 4.37546618e+01 5.41803410e+01 -3.60675767e+01 15 1.85057768e+02 -2.27283671e+01 4.82063211e+01 16 2.69823259e+01 1.51284173e+02 6.70156702e+01 17 -8.93955391e+01 -5.62196236e+01 -1.43051911e+01 18 5.27920526e+01 7.10130933e+01 4.33994293e+01 19 2.28167125e+01 -6.58311551e+01 3.58659543e+01 20 -3.33484429e+01 4.15624972e+01 4.18437848e+01 21 -5.96906714e+01 -5.69290767e+01 3.92100569e+01 22 1.02736474e+02 1.14263207e+02 7.98228038e+01 23 2.47981395e+01 -1.48774750e+01 5.48195062e+01 24 1.36801889e+01 3.10699029e+01 2.60055496e+01 25 -6.68983282e+01 -2.96995190e+01 4.53286924e+01 26 -3.03899248e+01 9.98448491e+01 -4.46916840e+01 27 5.35817159e+01 -1.56687138e+02 5.77821303e+01 28 -1.32444508e+02 1.10743130e+02 2.69899460e+01 29 -3.99407044e+01 -5.80842791e+01 4.25344261e+01 30 4.69564099e+01 7.42030568e+01 -7.32376946e+00 31 7.26103711e+01 -5.66591755e+01 7.28674645e+01 32 4.19654539e+01 7.38806686e+01 8.11051105e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==308== Memcheck, a memory error detector ==308== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==308== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==308== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004 ==308== ==308== Conditional jump or move depends on uninitialised value(s) ==308== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==308== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==308== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==308== by 0x547A3F: ??? (in /usr/bin/python3.6) ==308== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==308== by 0x5BA640: ??? (in /usr/bin/python3.6) ==308== by 0x551B80: ??? (in /usr/bin/python3.6) ==308== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==308== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==308== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==308== by 0x509D47: ??? (in /usr/bin/python3.6) ==308== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==308== ==308== Conditional jump or move depends on uninitialised value(s) ==308== at 0x4E63408: internal_utf8_loop (loop.c:298) ==308== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==308== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==308== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==308== by 0x547A3F: ??? (in /usr/bin/python3.6) ==308== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==308== by 0x5BA640: ??? (in /usr/bin/python3.6) ==308== by 0x551B80: ??? (in /usr/bin/python3.6) ==308== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==308== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==308== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==308== by 0x509D47: ??? (in /usr/bin/python3.6) ==308== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==308== ==308== Conditional jump or move depends on uninitialised value(s) ==308== at 0x4E63411: internal_utf8_loop (loop.c:303) ==308== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==308== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==308== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==308== by 0x547A3F: ??? (in /usr/bin/python3.6) ==308== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==308== by 0x5BA640: ??? (in /usr/bin/python3.6) ==308== by 0x551B80: ??? (in /usr/bin/python3.6) ==308== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==308== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==308== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==308== by 0x509D47: ??? (in /usr/bin/python3.6) ==308== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==308== ==308== Conditional jump or move depends on uninitialised value(s) ==308== at 0x4E63458: internal_utf8_loop (loop.c:298) ==308== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==308== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==308== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==308== by 0x547A3F: ??? (in /usr/bin/python3.6) ==308== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==308== by 0x5BA640: ??? (in /usr/bin/python3.6) ==308== by 0x551B80: ??? (in /usr/bin/python3.6) ==308== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==308== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==308== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==308== by 0x509D47: ??? (in /usr/bin/python3.6) ==308== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==308== ==308== Conditional jump or move depends on uninitialised value(s) ==308== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==308== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==308== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==308== by 0x547A3F: ??? (in /usr/bin/python3.6) ==308== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==308== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==308== by 0x4F8388: ??? (in /usr/bin/python3.6) ==308== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==308== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==308== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==308== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==308== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==308== ==308== ==308== HEAP SUMMARY: ==308== in use at exit: 2,764,995 bytes in 1,647 blocks ==308== total heap usage: 36,557 allocs, 34,910 frees, 61,443,988 bytes allocated ==308== ==308== LEAK SUMMARY: ==308== definitely lost: 0 bytes in 0 blocks ==308== indirectly lost: 0 bytes in 0 blocks ==308== possibly lost: 146,155 bytes in 87 blocks ==308== still reachable: 2,618,840 bytes in 1,560 blocks ==308== suppressed: 0 bytes in 0 blocks ==308== Rerun with --leak-check=full to see details of leaked memory ==308== ==308== For counts of detected and suppressed errors, rerun with: -v ==308== Use --track-origins=yes to see where uninitialised values come from ==308== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12389 from 661) ================================================================================ 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.