!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EtesamiAsadi_2018_Fe__SM_267016608755_000 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 = -23.998696775874475 Forces: 1 -3.71151860e+00 -6.13157326e+00 -7.45301427e+00 2 -7.94581135e+00 1.32678884e+01 -5.30482482e+00 3 1.78111793e+00 -6.31423732e+00 3.37613841e+00 4 -3.84282234e+00 5.42837984e+00 4.50028266e+00 5 9.59726785e+00 -1.58499682e+01 -2.86356267e+00 6 2.91931345e+00 1.88558064e+00 -3.66389208e+00 7 2.99762201e+00 -2.01611314e+01 -2.04708908e+01 8 -6.33490297e+00 -4.99705366e+00 -5.62632612e+00 9 -6.90823559e+00 -3.53065513e+00 -1.00438364e+01 10 -3.87681006e+00 1.21806757e+01 -1.24351292e+01 11 -5.05000880e+00 -7.93024785e+00 7.00399062e+00 12 -5.16486061e+00 6.06326989e+00 3.20715403e+00 13 -5.98621659e+00 -7.59160885e+00 -2.96621128e+01 14 4.37021651e+00 5.66593835e+00 -3.24116090e+00 15 2.65304554e+01 -4.68966542e+00 8.53695793e+00 16 2.42571378e+00 1.85036221e+01 8.66606125e+00 17 -5.26788863e+00 -2.40989740e+00 -2.87265070e+00 18 -4.94221140e+00 1.47595984e+00 4.86158328e+00 19 3.83697371e+00 -4.63553579e+00 3.47794822e+00 20 -2.28334975e+00 3.90192783e+00 2.43180155e+00 21 -7.44583712e+00 -8.42056505e+00 8.77635252e+00 22 1.55721463e+01 1.43327518e+01 1.25025063e+01 23 2.77008699e+00 -1.06110091e+00 4.97500936e+00 24 -1.48470899e+00 7.55461667e-01 2.73747625e+00 25 -7.13059233e+00 -5.23963385e+00 -2.89554236e+00 26 -3.77988799e+00 1.13713635e+01 -5.30878231e+00 27 1.61900942e+01 -2.53186584e+01 8.28691960e+00 28 -2.36485374e+01 2.13914011e+01 4.41121061e+00 29 -3.98541063e+00 -3.25218203e+00 6.43806303e+00 30 5.19101764e+00 7.90865970e+00 2.39207076e+00 31 9.17508587e+00 -4.14728243e+00 6.62722850e+00 32 5.43249949e+00 7.54811652e+00 8.63297057e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -23.998696775874475 Forces: 1 -3.71151860e+00 -6.13157326e+00 -7.45301427e+00 2 -7.94581135e+00 1.32678884e+01 -5.30482482e+00 3 1.78111793e+00 -6.31423732e+00 3.37613841e+00 4 -3.84282234e+00 5.42837984e+00 4.50028266e+00 5 9.59726785e+00 -1.58499682e+01 -2.86356267e+00 6 2.91931345e+00 1.88558064e+00 -3.66389208e+00 7 2.99762201e+00 -2.01611314e+01 -2.04708908e+01 8 -6.33490297e+00 -4.99705366e+00 -5.62632612e+00 9 -6.90823559e+00 -3.53065513e+00 -1.00438364e+01 10 -3.87681006e+00 1.21806757e+01 -1.24351292e+01 11 -5.05000880e+00 -7.93024785e+00 7.00399062e+00 12 -5.16486061e+00 6.06326989e+00 3.20715403e+00 13 -5.98621659e+00 -7.59160885e+00 -2.96621128e+01 14 4.37021651e+00 5.66593835e+00 -3.24116090e+00 15 2.65304554e+01 -4.68966542e+00 8.53695793e+00 16 2.42571378e+00 1.85036221e+01 8.66606125e+00 17 -5.26788863e+00 -2.40989740e+00 -2.87265070e+00 18 -4.94221140e+00 1.47595984e+00 4.86158328e+00 19 3.83697371e+00 -4.63553579e+00 3.47794822e+00 20 -2.28334975e+00 3.90192783e+00 2.43180155e+00 21 -7.44583712e+00 -8.42056505e+00 8.77635252e+00 22 1.55721463e+01 1.43327518e+01 1.25025063e+01 23 2.77008699e+00 -1.06110091e+00 4.97500936e+00 24 -1.48470899e+00 7.55461667e-01 2.73747625e+00 25 -7.13059233e+00 -5.23963385e+00 -2.89554236e+00 26 -3.77988799e+00 1.13713635e+01 -5.30878231e+00 27 1.61900942e+01 -2.53186584e+01 8.28691960e+00 28 -2.36485374e+01 2.13914011e+01 4.41121061e+00 29 -3.98541063e+00 -3.25218203e+00 6.43806303e+00 30 5.19101764e+00 7.90865970e+00 2.39207076e+00 31 9.17508587e+00 -4.14728243e+00 6.62722850e+00 32 5.43249949e+00 7.54811652e+00 8.63297057e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==4548== Memcheck, a memory error detector ==4548== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==4548== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==4548== Command: python runner2.py Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 ==4548== ==4548== Conditional jump or move depends on uninitialised value(s) ==4548== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==4548== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==4548== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==4548== by 0x547A3F: ??? (in /usr/bin/python3.6) ==4548== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==4548== by 0x5BA640: ??? (in /usr/bin/python3.6) ==4548== by 0x551B80: ??? (in /usr/bin/python3.6) ==4548== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==4548== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==4548== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==4548== by 0x509D47: ??? (in /usr/bin/python3.6) ==4548== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==4548== ==4548== Conditional jump or move depends on uninitialised value(s) ==4548== at 0x4E63408: internal_utf8_loop (loop.c:298) ==4548== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==4548== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==4548== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==4548== by 0x547A3F: ??? (in /usr/bin/python3.6) ==4548== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==4548== by 0x5BA640: ??? (in /usr/bin/python3.6) ==4548== by 0x551B80: ??? (in /usr/bin/python3.6) ==4548== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==4548== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==4548== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==4548== by 0x509D47: ??? (in /usr/bin/python3.6) ==4548== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==4548== ==4548== Conditional jump or move depends on uninitialised value(s) ==4548== at 0x4E63411: internal_utf8_loop (loop.c:303) ==4548== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==4548== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==4548== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==4548== by 0x547A3F: ??? (in /usr/bin/python3.6) ==4548== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==4548== by 0x5BA640: ??? (in /usr/bin/python3.6) ==4548== by 0x551B80: ??? (in /usr/bin/python3.6) ==4548== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==4548== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==4548== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==4548== by 0x509D47: ??? (in /usr/bin/python3.6) ==4548== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==4548== ==4548== Conditional jump or move depends on uninitialised value(s) ==4548== at 0x4E63458: internal_utf8_loop (loop.c:298) ==4548== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==4548== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==4548== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==4548== by 0x547A3F: ??? (in /usr/bin/python3.6) ==4548== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==4548== by 0x5BA640: ??? (in /usr/bin/python3.6) ==4548== by 0x551B80: ??? (in /usr/bin/python3.6) ==4548== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==4548== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==4548== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==4548== by 0x509D47: ??? (in /usr/bin/python3.6) ==4548== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==4548== ==4548== Conditional jump or move depends on uninitialised value(s) ==4548== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==4548== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==4548== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==4548== by 0x547A3F: ??? (in /usr/bin/python3.6) ==4548== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==4548== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==4548== by 0x4F8388: ??? (in /usr/bin/python3.6) ==4548== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==4548== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==4548== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==4548== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==4548== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==4548== --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --4548-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 ==4548== ==4548== HEAP SUMMARY: ==4548== in use at exit: 3,062,425 bytes in 1,951 blocks ==4548== total heap usage: 46,929 allocs, 44,978 frees, 93,109,937 bytes allocated ==4548== ==4548== LEAK SUMMARY: ==4548== definitely lost: 0 bytes in 0 blocks ==4548== indirectly lost: 0 bytes in 0 blocks ==4548== possibly lost: 151,315 bytes in 96 blocks ==4548== still reachable: 2,911,110 bytes in 1,855 blocks ==4548== suppressed: 0 bytes in 0 blocks ==4548== Rerun with --leak-check=full to see details of leaked memory ==4548== ==4548== For counts of detected and suppressed errors, rerun with: -v ==4548== Use --track-origins=yes to see where uninitialised values come from ==4548== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12276 from 658) ================================================================================ 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.