!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 Supported species : W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = W (Configuration in file "config-F-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 121.24222490258491 Forces: 1 -1.63520371e+01 -1.19655699e+01 -1.17504691e+01 2 4.94390607e+00 6.99458900e+00 -2.27931021e+01 3 2.48631232e-01 -2.00089275e+01 7.47476090e+00 4 -2.08467259e+01 1.43331680e+00 3.56051257e+00 5 -2.17517934e+00 -2.34851017e+01 -1.91423557e+01 6 2.31472223e+01 4.19648294e+00 -2.27553964e+01 7 1.55881954e+01 -1.45977465e+01 2.16240152e+00 8 -1.22200543e+00 -4.68617788e+00 4.77012829e-01 9 -1.27430857e+01 -1.08645751e+00 -2.26800871e+01 10 2.68974454e+00 2.48537575e+01 -2.28704637e+01 11 -8.14467149e+00 -1.78517692e+01 1.43016061e+01 12 -2.55412293e+01 2.29064216e+01 7.77415645e-01 13 4.27837405e+00 -5.76723643e+00 -2.78864866e+01 14 2.04230933e+01 1.75706832e+01 -1.57709987e+01 15 2.55742615e+01 -1.07130159e+01 -1.89024972e+00 16 -6.65223190e+00 2.57643167e+01 1.65018167e+00 17 -2.28795541e+01 -1.41146572e+01 -6.97313592e+00 18 7.20490185e+00 -3.52259322e-02 -7.04971238e+00 19 2.16982188e+00 -2.59914551e+01 1.47642611e+01 20 -1.90865031e+01 1.00516878e+01 1.91853276e+01 21 -8.16409348e+00 -2.08237264e+01 5.15869154e+00 22 1.99713051e+01 1.11591227e+01 3.31934976e-01 23 9.31021891e+00 -6.09776565e+00 1.70627040e+01 24 1.43172716e+01 1.97310305e+00 1.87862459e+01 25 -2.47115194e+01 -5.83905253e+00 -8.17490342e+00 26 4.62260234e+00 3.00255405e+01 -4.95833172e+00 27 -4.62668714e+00 -4.07164128e+00 2.36294394e+01 28 -1.95947099e+01 1.32025867e+01 1.90218502e+01 29 1.40151819e+00 -1.43372869e+01 6.65344191e+00 30 1.96709500e+01 2.12750656e+01 2.92487907e+00 31 1.32161826e+01 -7.30543136e+00 1.49648851e+01 32 3.96203262e+00 1.73715707e+01 2.18081404e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = W (Configuration in file "config-T-W.xyz") ----------------------------------------------------------------------------------------------------- Energy = 121.24222490258491 Forces: 1 -1.63520371e+01 -1.19655699e+01 -1.17504691e+01 2 4.94390607e+00 6.99458900e+00 -2.27931021e+01 3 2.48631232e-01 -2.00089275e+01 7.47476090e+00 4 -2.08467259e+01 1.43331680e+00 3.56051257e+00 5 -2.17517934e+00 -2.34851017e+01 -1.91423557e+01 6 2.31472223e+01 4.19648294e+00 -2.27553964e+01 7 1.55881954e+01 -1.45977465e+01 2.16240152e+00 8 -1.22200543e+00 -4.68617788e+00 4.77012829e-01 9 -1.27430857e+01 -1.08645751e+00 -2.26800871e+01 10 2.68974454e+00 2.48537575e+01 -2.28704637e+01 11 -8.14467149e+00 -1.78517692e+01 1.43016061e+01 12 -2.55412293e+01 2.29064216e+01 7.77415645e-01 13 4.27837405e+00 -5.76723643e+00 -2.78864866e+01 14 2.04230933e+01 1.75706832e+01 -1.57709987e+01 15 2.55742615e+01 -1.07130159e+01 -1.89024972e+00 16 -6.65223190e+00 2.57643167e+01 1.65018167e+00 17 -2.28795541e+01 -1.41146572e+01 -6.97313592e+00 18 7.20490185e+00 -3.52259322e-02 -7.04971238e+00 19 2.16982188e+00 -2.59914551e+01 1.47642611e+01 20 -1.90865031e+01 1.00516878e+01 1.91853276e+01 21 -8.16409348e+00 -2.08237264e+01 5.15869154e+00 22 1.99713051e+01 1.11591227e+01 3.31934976e-01 23 9.31021891e+00 -6.09776565e+00 1.70627040e+01 24 1.43172716e+01 1.97310305e+00 1.87862459e+01 25 -2.47115194e+01 -5.83905253e+00 -8.17490342e+00 26 4.62260234e+00 3.00255405e+01 -4.95833172e+00 27 -4.62668714e+00 -4.07164128e+00 2.36294394e+01 28 -1.95947099e+01 1.32025867e+01 1.90218502e+01 29 1.40151819e+00 -1.43372869e+01 6.65344191e+00 30 1.96709500e+01 2.12750656e+01 2.92487907e+00 31 1.32161826e+01 -7.30543136e+00 1.49648851e+01 32 3.96203262e+00 1.73715707e+01 2.18081404e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==5117== Memcheck, a memory error detector ==5117== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==5117== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==5117== Command: python runner2.py Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 ==5117== ==5117== Conditional jump or move depends on uninitialised value(s) ==5117== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==5117== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==5117== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5117== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5117== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5117== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5117== by 0x551B80: ??? (in /usr/bin/python3.6) ==5117== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5117== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5117== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5117== by 0x509D47: ??? (in /usr/bin/python3.6) ==5117== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5117== ==5117== Conditional jump or move depends on uninitialised value(s) ==5117== at 0x4E63408: internal_utf8_loop (loop.c:298) ==5117== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==5117== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==5117== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5117== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5117== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5117== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5117== by 0x551B80: ??? (in /usr/bin/python3.6) ==5117== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5117== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5117== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5117== by 0x509D47: ??? (in /usr/bin/python3.6) ==5117== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5117== ==5117== Conditional jump or move depends on uninitialised value(s) ==5117== at 0x4E63411: internal_utf8_loop (loop.c:303) ==5117== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==5117== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==5117== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5117== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5117== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5117== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5117== by 0x551B80: ??? (in /usr/bin/python3.6) ==5117== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5117== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5117== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5117== by 0x509D47: ??? (in /usr/bin/python3.6) ==5117== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5117== ==5117== Conditional jump or move depends on uninitialised value(s) ==5117== at 0x4E63458: internal_utf8_loop (loop.c:298) ==5117== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==5117== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==5117== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5117== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5117== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5117== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5117== by 0x551B80: ??? (in /usr/bin/python3.6) ==5117== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5117== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5117== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5117== by 0x509D47: ??? (in /usr/bin/python3.6) ==5117== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5117== ==5117== Conditional jump or move depends on uninitialised value(s) ==5117== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==5117== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==5117== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5117== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5117== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==5117== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==5117== by 0x551B80: ??? (in /usr/bin/python3.6) ==5117== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5117== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5117== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5117== by 0x509D47: ??? (in /usr/bin/python3.6) ==5117== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5117== --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5117-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 ==5117== ==5117== HEAP SUMMARY: ==5117== in use at exit: 3,062,353 bytes in 1,951 blocks ==5117== total heap usage: 46,126 allocs, 44,175 frees, 75,376,426 bytes allocated ==5117== ==5117== LEAK SUMMARY: ==5117== definitely lost: 0 bytes in 0 blocks ==5117== indirectly lost: 0 bytes in 0 blocks ==5117== possibly lost: 151,315 bytes in 96 blocks ==5117== still reachable: 2,911,038 bytes in 1,855 blocks ==5117== suppressed: 0 bytes in 0 blocks ==5117== Rerun with --leak-check=full to see details of leaked memory ==5117== ==5117== For counts of detected and suppressed errors, rerun with: -v ==5117== Use --track-origins=yes to see where uninitialised values come from ==5117== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11476 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.