!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_1959HighCutoff_Ba__MO_676977998912_004 Supported species : Ba random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ba (Configuration in file "config-F-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1013.3278596623275 Forces: 1 -2.19838458e+01 -2.46266800e+01 -3.07752556e+01 2 -9.34413158e+00 -4.72339158e-01 -4.34070570e+01 3 9.09695802e-01 -4.25627911e+01 -2.09577347e+00 4 -3.96226401e+01 1.05593320e+01 -2.24128892e+00 5 5.68756366e+00 -3.73386395e+01 -2.60840476e+01 6 2.73945538e+01 -3.30385366e+00 -3.10048561e+01 7 2.71130518e+01 -3.69718224e+01 -2.10713634e+01 8 5.52364588e+00 -1.92022404e+01 -1.46928959e+00 9 -2.85269997e+01 -1.07517831e+01 -4.51758061e+01 10 -3.87590818e+00 4.22045533e+01 -4.18680192e+01 11 -2.15783279e+01 -4.71334796e+00 -8.37772385e+00 12 -3.99833504e+01 3.52494594e+01 7.54894504e+00 13 1.28829353e+01 -7.21723189e+00 -5.83133268e+01 14 2.78203644e+01 2.39157412e+01 -2.29092557e+01 15 5.39412567e+01 -1.76223340e+00 -5.35178631e+00 16 1.26156984e+01 5.46313908e+01 1.48559532e+00 17 -3.43524189e+01 -2.64457655e+01 2.97098344e+00 18 -7.24103848e+00 -7.75567087e+00 1.84698505e+01 19 6.97478861e+00 -3.05151859e+01 2.52163675e+01 20 -2.62186891e+01 3.16043510e+00 2.76513986e+01 21 -1.09748140e+01 -4.06068356e+01 1.56453679e+01 22 4.59241942e+01 1.18748145e+01 1.39102533e+01 23 2.23353363e+01 -1.39086527e+01 2.98807291e+01 24 7.62987169e-01 -2.98279624e+00 3.28700112e+01 25 -4.57575395e+01 1.47662878e+00 1.00462236e+00 26 -9.92907682e+00 5.10465729e+01 4.62224490e+00 27 3.34674869e+00 -1.94612485e+01 3.80519425e+01 28 -3.76392348e+01 3.82272775e+01 2.32085554e+01 29 5.86918691e+00 -3.38060351e+00 1.70606038e+01 30 3.70798674e+01 3.69494488e+01 3.59379885e+00 31 3.55679904e+01 -5.53042191e+00 3.58142957e+01 32 5.27814982e+00 3.02144890e+01 4.11392841e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ba (Configuration in file "config-T-Ba.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1013.3278596623275 Forces: 1 -2.19838458e+01 -2.46266800e+01 -3.07752556e+01 2 -9.34413158e+00 -4.72339158e-01 -4.34070570e+01 3 9.09695802e-01 -4.25627911e+01 -2.09577347e+00 4 -3.96226401e+01 1.05593320e+01 -2.24128892e+00 5 5.68756366e+00 -3.73386395e+01 -2.60840476e+01 6 2.73945538e+01 -3.30385366e+00 -3.10048561e+01 7 2.71130518e+01 -3.69718224e+01 -2.10713634e+01 8 5.52364588e+00 -1.92022404e+01 -1.46928959e+00 9 -2.85269997e+01 -1.07517831e+01 -4.51758061e+01 10 -3.87590818e+00 4.22045533e+01 -4.18680192e+01 11 -2.15783279e+01 -4.71334796e+00 -8.37772385e+00 12 -3.99833504e+01 3.52494594e+01 7.54894504e+00 13 1.28829353e+01 -7.21723189e+00 -5.83133268e+01 14 2.78203644e+01 2.39157412e+01 -2.29092557e+01 15 5.39412567e+01 -1.76223340e+00 -5.35178631e+00 16 1.26156984e+01 5.46313908e+01 1.48559532e+00 17 -3.43524189e+01 -2.64457655e+01 2.97098344e+00 18 -7.24103848e+00 -7.75567087e+00 1.84698505e+01 19 6.97478861e+00 -3.05151859e+01 2.52163675e+01 20 -2.62186891e+01 3.16043510e+00 2.76513986e+01 21 -1.09748140e+01 -4.06068356e+01 1.56453679e+01 22 4.59241942e+01 1.18748145e+01 1.39102533e+01 23 2.23353363e+01 -1.39086527e+01 2.98807291e+01 24 7.62987169e-01 -2.98279624e+00 3.28700112e+01 25 -4.57575395e+01 1.47662878e+00 1.00462236e+00 26 -9.92907682e+00 5.10465729e+01 4.62224490e+00 27 3.34674869e+00 -1.94612485e+01 3.80519425e+01 28 -3.76392348e+01 3.82272775e+01 2.32085554e+01 29 5.86918691e+00 -3.38060351e+00 1.70606038e+01 30 3.70798674e+01 3.69494488e+01 3.59379885e+00 31 3.55679904e+01 -5.53042191e+00 3.58142957e+01 32 5.27814982e+00 3.02144890e+01 4.11392841e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==97629== Memcheck, a memory error detector ==97629== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==97629== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==97629== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ba__MO_676977998912_004 ==97629== ==97629== Conditional jump or move depends on uninitialised value(s) ==97629== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==97629== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==97629== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97629== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97629== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97629== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97629== by 0x551B80: ??? (in /usr/bin/python3.6) ==97629== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97629== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97629== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97629== by 0x509D47: ??? (in /usr/bin/python3.6) ==97629== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97629== ==97629== Conditional jump or move depends on uninitialised value(s) ==97629== at 0x4E63408: internal_utf8_loop (loop.c:298) ==97629== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==97629== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==97629== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97629== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97629== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97629== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97629== by 0x551B80: ??? (in /usr/bin/python3.6) ==97629== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97629== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97629== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97629== by 0x509D47: ??? (in /usr/bin/python3.6) ==97629== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97629== ==97629== Conditional jump or move depends on uninitialised value(s) ==97629== at 0x4E63411: internal_utf8_loop (loop.c:303) ==97629== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==97629== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==97629== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97629== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97629== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97629== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97629== by 0x551B80: ??? (in /usr/bin/python3.6) ==97629== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97629== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97629== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97629== by 0x509D47: ??? (in /usr/bin/python3.6) ==97629== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97629== ==97629== Conditional jump or move depends on uninitialised value(s) ==97629== at 0x4E63458: internal_utf8_loop (loop.c:298) ==97629== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==97629== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==97629== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97629== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97629== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==97629== by 0x5BA640: ??? (in /usr/bin/python3.6) ==97629== by 0x551B80: ??? (in /usr/bin/python3.6) ==97629== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==97629== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==97629== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97629== by 0x509D47: ??? (in /usr/bin/python3.6) ==97629== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==97629== ==97629== Conditional jump or move depends on uninitialised value(s) ==97629== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==97629== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==97629== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==97629== by 0x547A3F: ??? (in /usr/bin/python3.6) ==97629== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==97629== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==97629== by 0x4F8388: ??? (in /usr/bin/python3.6) ==97629== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==97629== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==97629== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==97629== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==97629== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==97629== ==97629== ==97629== HEAP SUMMARY: ==97629== in use at exit: 2,764,995 bytes in 1,647 blocks ==97629== total heap usage: 36,557 allocs, 34,910 frees, 61,444,259 bytes allocated ==97629== ==97629== LEAK SUMMARY: ==97629== definitely lost: 0 bytes in 0 blocks ==97629== indirectly lost: 0 bytes in 0 blocks ==97629== possibly lost: 146,155 bytes in 87 blocks ==97629== still reachable: 2,618,840 bytes in 1,560 blocks ==97629== suppressed: 0 bytes in 0 blocks ==97629== Rerun with --leak-check=full to see details of leaked memory ==97629== ==97629== For counts of detected and suppressed errors, rerun with: -v ==97629== Use --track-origins=yes to see where uninitialised values come from ==97629== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12383 from 668) ================================================================================ 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.