!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LenoskySadighAlonso_2000_Si__SM_622320990752_000 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 245.5280768190079 Forces: 1 -1.14920862e+01 -1.59855232e+01 -2.71756812e+01 2 -1.90051363e+01 1.47319934e+01 -2.38795468e+01 3 9.35622254e+00 -3.03283289e+01 -1.39967822e+01 4 -1.96182686e+01 1.23054303e+01 7.02046492e+00 5 1.53837936e+01 -3.16270119e+01 -5.45477184e+00 6 1.12263938e+01 -2.10507917e+00 -2.02736546e+01 7 2.58562240e+01 -7.34031907e+01 -5.28005715e+01 8 -3.08574664e+01 -5.02232547e+01 -2.94460203e+01 9 -2.20577977e+01 -2.55036120e+01 -3.77906198e+01 10 -5.00916010e+01 5.65878533e+01 -7.59864823e+01 11 -5.39995816e+01 -5.20650150e+01 -6.14938520e+01 12 -3.44819809e+01 2.91459072e+01 1.70194134e+01 13 2.89952659e+01 -7.28944609e+01 -1.21100243e+02 14 1.56297500e+01 9.56894615e+00 -9.14879331e+00 15 9.90048819e+01 1.01099535e+01 -9.20275583e-01 16 6.24922028e+01 1.27278539e+02 5.21081656e+01 17 -4.94760448e+01 -1.95134464e+01 -5.33408899e+00 18 1.29820896e+01 1.76288749e+01 -8.39129616e+00 19 2.02805045e+01 -4.03319043e+01 4.04423893e+01 20 -2.24240366e+01 1.60161442e+01 2.09969137e+01 21 -1.94085344e+01 -3.04344946e+01 2.70610857e+01 22 5.93196535e+01 3.24430091e+01 4.59706242e+01 23 8.20162573e+00 -5.83171984e+00 1.36442646e+01 24 1.46528542e+00 -8.34582763e+00 2.36722339e+01 25 -7.32383041e+01 -1.03919132e+01 2.53896465e+01 26 -4.18196228e+01 1.04180207e+02 4.59225360e+01 27 7.48683791e+00 -4.19398821e+01 2.81738067e+01 28 -4.14646534e+01 3.59044960e+01 9.76682060e+00 29 2.63640611e+01 -7.83200224e+00 5.58894173e+01 30 2.56244871e+01 3.32637696e+01 -5.22326262e+00 31 4.36744748e+01 -2.46720552e+01 4.52626592e+01 32 1.60913603e+01 4.42635985e+01 4.00755002e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 245.5280768190079 Forces: 1 -1.14920862e+01 -1.59855232e+01 -2.71756812e+01 2 -1.90051363e+01 1.47319934e+01 -2.38795468e+01 3 9.35622254e+00 -3.03283289e+01 -1.39967822e+01 4 -1.96182686e+01 1.23054303e+01 7.02046492e+00 5 1.53837936e+01 -3.16270119e+01 -5.45477184e+00 6 1.12263938e+01 -2.10507917e+00 -2.02736546e+01 7 2.58562240e+01 -7.34031907e+01 -5.28005715e+01 8 -3.08574664e+01 -5.02232547e+01 -2.94460203e+01 9 -2.20577977e+01 -2.55036120e+01 -3.77906198e+01 10 -5.00916010e+01 5.65878533e+01 -7.59864823e+01 11 -5.39995816e+01 -5.20650150e+01 -6.14938520e+01 12 -3.44819809e+01 2.91459072e+01 1.70194134e+01 13 2.89952659e+01 -7.28944609e+01 -1.21100243e+02 14 1.56297500e+01 9.56894615e+00 -9.14879331e+00 15 9.90048819e+01 1.01099535e+01 -9.20275583e-01 16 6.24922028e+01 1.27278539e+02 5.21081656e+01 17 -4.94760448e+01 -1.95134464e+01 -5.33408899e+00 18 1.29820896e+01 1.76288749e+01 -8.39129616e+00 19 2.02805045e+01 -4.03319043e+01 4.04423893e+01 20 -2.24240366e+01 1.60161442e+01 2.09969137e+01 21 -1.94085344e+01 -3.04344946e+01 2.70610857e+01 22 5.93196535e+01 3.24430091e+01 4.59706242e+01 23 8.20162573e+00 -5.83171984e+00 1.36442646e+01 24 1.46528542e+00 -8.34582763e+00 2.36722339e+01 25 -7.32383041e+01 -1.03919132e+01 2.53896465e+01 26 -4.18196228e+01 1.04180207e+02 4.59225360e+01 27 7.48683791e+00 -4.19398821e+01 2.81738067e+01 28 -4.14646534e+01 3.59044960e+01 9.76682060e+00 29 2.63640611e+01 -7.83200224e+00 5.58894173e+01 30 2.56244871e+01 3.32637696e+01 -5.22326262e+00 31 4.36744748e+01 -2.46720552e+01 4.52626592e+01 32 1.60913603e+01 4.42635985e+01 4.00755002e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==5012== Memcheck, a memory error detector ==5012== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==5012== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==5012== Command: python runner2.py Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==5012== ==5012== Conditional jump or move depends on uninitialised value(s) ==5012== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==5012== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==5012== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5012== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5012== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5012== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5012== by 0x551B80: ??? (in /usr/bin/python3.6) ==5012== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5012== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5012== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5012== by 0x509D47: ??? (in /usr/bin/python3.6) ==5012== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5012== ==5012== Conditional jump or move depends on uninitialised value(s) ==5012== at 0x4E63408: internal_utf8_loop (loop.c:298) ==5012== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==5012== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==5012== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5012== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5012== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5012== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5012== by 0x551B80: ??? (in /usr/bin/python3.6) ==5012== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5012== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5012== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5012== by 0x509D47: ??? (in /usr/bin/python3.6) ==5012== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5012== ==5012== Conditional jump or move depends on uninitialised value(s) ==5012== at 0x4E63411: internal_utf8_loop (loop.c:303) ==5012== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==5012== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==5012== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5012== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5012== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5012== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5012== by 0x551B80: ??? (in /usr/bin/python3.6) ==5012== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5012== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5012== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5012== by 0x509D47: ??? (in /usr/bin/python3.6) ==5012== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5012== ==5012== Conditional jump or move depends on uninitialised value(s) ==5012== at 0x4E63458: internal_utf8_loop (loop.c:298) ==5012== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==5012== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==5012== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5012== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5012== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==5012== by 0x5BA640: ??? (in /usr/bin/python3.6) ==5012== by 0x551B80: ??? (in /usr/bin/python3.6) ==5012== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==5012== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==5012== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5012== by 0x509D47: ??? (in /usr/bin/python3.6) ==5012== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==5012== ==5012== Conditional jump or move depends on uninitialised value(s) ==5012== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==5012== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==5012== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==5012== by 0x547A3F: ??? (in /usr/bin/python3.6) ==5012== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==5012== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==5012== by 0x4F8388: ??? (in /usr/bin/python3.6) ==5012== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==5012== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==5012== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==5012== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==5012== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==5012== --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --5012-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 ==5012== ==5012== HEAP SUMMARY: ==5012== in use at exit: 3,062,509 bytes in 1,951 blocks ==5012== total heap usage: 46,146 allocs, 44,195 frees, 75,414,585 bytes allocated ==5012== ==5012== LEAK SUMMARY: ==5012== definitely lost: 0 bytes in 0 blocks ==5012== indirectly lost: 0 bytes in 0 blocks ==5012== possibly lost: 151,315 bytes in 96 blocks ==5012== still reachable: 2,911,194 bytes in 1,855 blocks ==5012== suppressed: 0 bytes in 0 blocks ==5012== Rerun with --leak-check=full to see details of leaked memory ==5012== ==5012== For counts of detected and suppressed errors, rerun with: -v ==5012== Use --track-origins=yes to see where uninitialised values come from ==5012== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12311 from 676) ================================================================================ 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.