!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004 Supported species : Sr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Sr (Configuration in file "config-F-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1006.730799807566 Forces: 1 -2.28659849e+01 -2.99088274e+01 -3.46765507e+01 2 -3.88621887e+00 1.49078307e+00 -4.03708772e+01 3 1.26557501e+00 -4.61738458e+01 -1.03497824e+01 4 -3.83450677e+01 1.50905522e+01 6.94153263e+00 5 5.33821573e+00 -3.99466463e+01 -2.73788351e+01 6 2.89709603e+01 -7.94406808e-01 -3.50274650e+01 7 3.18133187e+01 -4.73840540e+01 -2.79893784e+01 8 -1.08093097e+01 -1.83831325e+01 -1.16663112e+01 9 -2.59205053e+01 -8.70481868e-01 -3.75305872e+01 10 -1.12185592e+01 4.13652145e+01 -5.18908926e+01 11 -1.83407465e+01 -2.59636319e+01 -8.30689347e+00 12 -4.16666700e+01 3.34454381e+01 -5.90667557e+00 13 1.06857781e+01 -7.27933863e+00 -6.19197334e+01 14 2.57192447e+01 2.44611365e+01 -2.18397385e+01 15 6.25775370e+01 6.79287707e+00 -1.76039002e+01 16 2.26570689e+01 5.88525205e+01 -2.34367672e+00 17 -4.08148970e+01 -2.67870416e+01 4.92623726e+00 18 -2.32069004e+00 8.87684842e+00 9.86924591e+00 19 3.15764907e+00 -3.77376865e+01 3.38793668e+01 20 -2.72660832e+01 7.97092307e+00 2.68436608e+01 21 -1.15918899e+01 -4.92569506e+01 1.83662255e+01 22 5.76933841e+01 1.46271434e+01 1.95411462e+01 23 2.54063334e+01 -1.47693823e+01 3.40658771e+01 24 1.85015081e+00 -5.52321341e-01 3.84035836e+01 25 -5.40048529e+01 -5.87082253e+00 1.33368948e+01 26 -1.17975368e+01 5.64196533e+01 2.26216409e+01 27 -1.52844084e+00 -2.12102055e+01 3.57289310e+01 28 -3.84169842e+01 3.24258634e+01 2.18663979e+01 29 -4.03442446e+00 -4.94657088e+00 2.25384608e+01 30 3.91363174e+01 4.47448515e+01 1.12258693e+00 31 4.21318342e+01 -5.82096390e+00 4.52463496e+01 32 6.42549406e+00 3.70925052e+01 3.95031599e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Sr (Configuration in file "config-T-Sr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1006.730799807566 Forces: 1 -2.28659849e+01 -2.99088274e+01 -3.46765507e+01 2 -3.88621887e+00 1.49078307e+00 -4.03708772e+01 3 1.26557501e+00 -4.61738458e+01 -1.03497824e+01 4 -3.83450677e+01 1.50905522e+01 6.94153263e+00 5 5.33821573e+00 -3.99466463e+01 -2.73788351e+01 6 2.89709603e+01 -7.94406808e-01 -3.50274650e+01 7 3.18133187e+01 -4.73840540e+01 -2.79893784e+01 8 -1.08093097e+01 -1.83831325e+01 -1.16663112e+01 9 -2.59205053e+01 -8.70481868e-01 -3.75305872e+01 10 -1.12185592e+01 4.13652145e+01 -5.18908926e+01 11 -1.83407465e+01 -2.59636319e+01 -8.30689347e+00 12 -4.16666700e+01 3.34454381e+01 -5.90667557e+00 13 1.06857781e+01 -7.27933863e+00 -6.19197334e+01 14 2.57192447e+01 2.44611365e+01 -2.18397385e+01 15 6.25775370e+01 6.79287707e+00 -1.76039002e+01 16 2.26570689e+01 5.88525205e+01 -2.34367672e+00 17 -4.08148970e+01 -2.67870416e+01 4.92623726e+00 18 -2.32069004e+00 8.87684842e+00 9.86924591e+00 19 3.15764907e+00 -3.77376865e+01 3.38793668e+01 20 -2.72660832e+01 7.97092307e+00 2.68436608e+01 21 -1.15918899e+01 -4.92569506e+01 1.83662255e+01 22 5.76933841e+01 1.46271434e+01 1.95411462e+01 23 2.54063334e+01 -1.47693823e+01 3.40658771e+01 24 1.85015081e+00 -5.52321341e-01 3.84035836e+01 25 -5.40048529e+01 -5.87082253e+00 1.33368948e+01 26 -1.17975368e+01 5.64196533e+01 2.26216409e+01 27 -1.52844084e+00 -2.12102055e+01 3.57289310e+01 28 -3.84169842e+01 3.24258634e+01 2.18663979e+01 29 -4.03442446e+00 -4.94657088e+00 2.25384608e+01 30 3.91363174e+01 4.47448515e+01 1.12258693e+00 31 4.21318342e+01 -5.82096390e+00 4.52463496e+01 32 6.42549406e+00 3.70925052e+01 3.95031599e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==7981== Memcheck, a memory error detector ==7981== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==7981== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==7981== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004 ==7981== ==7981== Conditional jump or move depends on uninitialised value(s) ==7981== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==7981== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==7981== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==7981== by 0x547A3F: ??? (in /usr/bin/python3.6) ==7981== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==7981== by 0x5BA640: ??? (in /usr/bin/python3.6) ==7981== by 0x551B80: ??? (in /usr/bin/python3.6) ==7981== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==7981== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==7981== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==7981== by 0x509D47: ??? (in /usr/bin/python3.6) ==7981== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==7981== ==7981== Conditional jump or move depends on uninitialised value(s) ==7981== at 0x4E63408: internal_utf8_loop (loop.c:298) ==7981== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==7981== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==7981== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==7981== by 0x547A3F: ??? (in /usr/bin/python3.6) ==7981== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==7981== by 0x5BA640: ??? (in /usr/bin/python3.6) ==7981== by 0x551B80: ??? (in /usr/bin/python3.6) ==7981== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==7981== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==7981== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==7981== by 0x509D47: ??? (in /usr/bin/python3.6) ==7981== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==7981== ==7981== Conditional jump or move depends on uninitialised value(s) ==7981== at 0x4E63411: internal_utf8_loop (loop.c:303) ==7981== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==7981== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==7981== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==7981== by 0x547A3F: ??? (in /usr/bin/python3.6) ==7981== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==7981== by 0x5BA640: ??? (in /usr/bin/python3.6) ==7981== by 0x551B80: ??? (in /usr/bin/python3.6) ==7981== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==7981== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==7981== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==7981== by 0x509D47: ??? (in /usr/bin/python3.6) ==7981== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==7981== ==7981== Conditional jump or move depends on uninitialised value(s) ==7981== at 0x4E63458: internal_utf8_loop (loop.c:298) ==7981== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==7981== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==7981== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==7981== by 0x547A3F: ??? (in /usr/bin/python3.6) ==7981== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==7981== by 0x5BA640: ??? (in /usr/bin/python3.6) ==7981== by 0x551B80: ??? (in /usr/bin/python3.6) ==7981== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==7981== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==7981== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==7981== by 0x509D47: ??? (in /usr/bin/python3.6) ==7981== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==7981== ==7981== Conditional jump or move depends on uninitialised value(s) ==7981== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==7981== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==7981== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==7981== by 0x547A3F: ??? (in /usr/bin/python3.6) ==7981== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==7981== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==7981== by 0x4F8388: ??? (in /usr/bin/python3.6) ==7981== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==7981== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==7981== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==7981== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==7981== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==7981== ==7981== ==7981== HEAP SUMMARY: ==7981== in use at exit: 2,765,467 bytes in 1,647 blocks ==7981== total heap usage: 31,862 allocs, 30,215 frees, 60,901,742 bytes allocated ==7981== ==7981== LEAK SUMMARY: ==7981== definitely lost: 0 bytes in 0 blocks ==7981== indirectly lost: 0 bytes in 0 blocks ==7981== possibly lost: 146,155 bytes in 87 blocks ==7981== still reachable: 2,619,312 bytes in 1,560 blocks ==7981== suppressed: 0 bytes in 0 blocks ==7981== Rerun with --leak-check=full to see details of leaked memory ==7981== ==7981== For counts of detected and suppressed errors, rerun with: -v ==7981== Use --track-origins=yes to see where uninitialised values come from ==7981== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11172 from 634) ================================================================================ 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.