!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 = 253.7514727661312 Forces: 1 -1.59308078e+01 -2.01752848e+01 -2.24183455e+01 2 -8.99698807e+00 8.95677949e+00 -2.96622749e+01 3 1.29464457e+00 -2.34450030e+01 1.69124409e+01 4 -1.82758645e+01 1.66391737e+01 9.45433479e+00 5 1.67616170e+01 -3.02734328e+01 -1.77315077e+01 6 1.30465436e+01 6.13942609e+00 -1.90453894e+01 7 1.89637703e+01 -5.92340540e+01 -4.39675946e+01 8 -4.99491113e+01 -4.63450168e+01 -9.32277649e+00 9 -3.18789572e+01 -1.24163118e+00 -3.44365395e+01 10 -1.65217364e+01 4.72308477e+01 -4.14920147e+01 11 -2.03358211e+01 -2.72441654e+01 2.43926710e+01 12 -1.80781907e+01 2.05947933e+01 -8.49866500e+00 13 9.63831210e-01 -1.62764575e+01 -8.19510113e+01 14 1.75132135e+01 1.69479090e+01 -1.13332238e+01 15 8.85296602e+01 7.99573843e+00 2.02541561e+00 16 1.29621701e+01 6.39235824e+01 2.18819100e+01 17 -2.68422896e+01 -2.24110500e+01 -6.45384435e+00 18 1.42389371e+01 1.69373522e+01 -1.21273560e+01 19 6.70251770e+00 -2.95405916e+01 1.93521120e+01 20 -1.59227236e+01 1.18480192e+01 2.06082213e+01 21 -2.54648621e+01 -2.99699115e+01 1.48055679e+01 22 4.39897486e+01 3.37150200e+01 4.61798267e+01 23 1.15017820e+01 -6.32949766e+00 1.36542679e+01 24 3.06629512e+00 6.84031042e+00 1.91508345e+01 25 -3.57307218e+01 -2.34162724e+01 -1.06222689e+01 26 -1.02401541e+01 4.74004111e+01 -1.77015152e+01 27 2.20074652e+01 -5.81766020e+01 4.03084489e+01 28 -5.09055369e+01 4.88233838e+01 2.23726950e+01 29 -1.12420113e+01 -1.17605035e+01 2.17314008e+01 30 2.40445568e+01 3.18544887e+01 1.29647515e+01 31 3.78217039e+01 -7.96702201e+00 2.60211468e+01 32 2.29073193e+01 2.79592609e+01 3.49482816e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 253.7514727661312 Forces: 1 -1.59308078e+01 -2.01752848e+01 -2.24183455e+01 2 -8.99698807e+00 8.95677949e+00 -2.96622749e+01 3 1.29464457e+00 -2.34450030e+01 1.69124409e+01 4 -1.82758645e+01 1.66391737e+01 9.45433479e+00 5 1.67616170e+01 -3.02734328e+01 -1.77315077e+01 6 1.30465436e+01 6.13942609e+00 -1.90453894e+01 7 1.89637703e+01 -5.92340540e+01 -4.39675946e+01 8 -4.99491113e+01 -4.63450168e+01 -9.32277649e+00 9 -3.18789572e+01 -1.24163118e+00 -3.44365395e+01 10 -1.65217364e+01 4.72308477e+01 -4.14920147e+01 11 -2.03358211e+01 -2.72441654e+01 2.43926710e+01 12 -1.80781907e+01 2.05947933e+01 -8.49866500e+00 13 9.63831210e-01 -1.62764575e+01 -8.19510113e+01 14 1.75132135e+01 1.69479090e+01 -1.13332238e+01 15 8.85296602e+01 7.99573843e+00 2.02541561e+00 16 1.29621701e+01 6.39235824e+01 2.18819100e+01 17 -2.68422896e+01 -2.24110500e+01 -6.45384435e+00 18 1.42389371e+01 1.69373522e+01 -1.21273560e+01 19 6.70251770e+00 -2.95405916e+01 1.93521120e+01 20 -1.59227236e+01 1.18480192e+01 2.06082213e+01 21 -2.54648621e+01 -2.99699115e+01 1.48055679e+01 22 4.39897486e+01 3.37150200e+01 4.61798267e+01 23 1.15017820e+01 -6.32949766e+00 1.36542679e+01 24 3.06629512e+00 6.84031042e+00 1.91508345e+01 25 -3.57307218e+01 -2.34162724e+01 -1.06222689e+01 26 -1.02401541e+01 4.74004111e+01 -1.77015152e+01 27 2.20074652e+01 -5.81766020e+01 4.03084489e+01 28 -5.09055369e+01 4.88233838e+01 2.23726950e+01 29 -1.12420113e+01 -1.17605035e+01 2.17314008e+01 30 2.40445568e+01 3.18544887e+01 1.29647515e+01 31 3.78217039e+01 -7.96702201e+00 2.60211468e+01 32 2.29073193e+01 2.79592609e+01 3.49482816e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==8770== Memcheck, a memory error detector ==8770== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==8770== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==8770== Command: python runner2.py ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==8770== ==8770== Conditional jump or move depends on uninitialised value(s) ==8770== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==8770== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==8770== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==8770== by 0x547A3F: ??? (in /usr/bin/python3.6) ==8770== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==8770== by 0x5BA640: ??? (in /usr/bin/python3.6) ==8770== by 0x551B80: ??? (in /usr/bin/python3.6) ==8770== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8770== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==8770== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8770== by 0x509D47: ??? (in /usr/bin/python3.6) ==8770== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==8770== ==8770== Conditional jump or move depends on uninitialised value(s) ==8770== at 0x4E63408: internal_utf8_loop (loop.c:298) ==8770== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==8770== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==8770== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==8770== by 0x547A3F: ??? (in /usr/bin/python3.6) ==8770== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==8770== by 0x5BA640: ??? (in /usr/bin/python3.6) ==8770== by 0x551B80: ??? (in /usr/bin/python3.6) ==8770== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8770== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==8770== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8770== by 0x509D47: ??? (in /usr/bin/python3.6) ==8770== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==8770== ==8770== Conditional jump or move depends on uninitialised value(s) ==8770== at 0x4E63411: internal_utf8_loop (loop.c:303) ==8770== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==8770== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==8770== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==8770== by 0x547A3F: ??? (in /usr/bin/python3.6) ==8770== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==8770== by 0x5BA640: ??? (in /usr/bin/python3.6) ==8770== by 0x551B80: ??? (in /usr/bin/python3.6) ==8770== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8770== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==8770== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8770== by 0x509D47: ??? (in /usr/bin/python3.6) ==8770== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==8770== ==8770== Conditional jump or move depends on uninitialised value(s) ==8770== at 0x4E63458: internal_utf8_loop (loop.c:298) ==8770== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==8770== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==8770== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==8770== by 0x547A3F: ??? (in /usr/bin/python3.6) ==8770== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==8770== by 0x5BA640: ??? (in /usr/bin/python3.6) ==8770== by 0x551B80: ??? (in /usr/bin/python3.6) ==8770== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==8770== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==8770== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8770== by 0x509D47: ??? (in /usr/bin/python3.6) ==8770== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==8770== ==8770== Conditional jump or move depends on uninitialised value(s) ==8770== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==8770== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==8770== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==8770== by 0x547A3F: ??? (in /usr/bin/python3.6) ==8770== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==8770== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==8770== by 0x4F8388: ??? (in /usr/bin/python3.6) ==8770== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==8770== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==8770== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==8770== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==8770== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==8770== ==8770== ==8770== HEAP SUMMARY: ==8770== in use at exit: 2,764,995 bytes in 1,647 blocks ==8770== total heap usage: 36,111 allocs, 34,464 frees, 61,163,528 bytes allocated ==8770== ==8770== LEAK SUMMARY: ==8770== definitely lost: 0 bytes in 0 blocks ==8770== indirectly lost: 0 bytes in 0 blocks ==8770== possibly lost: 146,155 bytes in 87 blocks ==8770== still reachable: 2,618,840 bytes in 1,560 blocks ==8770== suppressed: 0 bytes in 0 blocks ==8770== Rerun with --leak-check=full to see details of leaked memory ==8770== ==8770== For counts of detected and suppressed errors, rerun with: -v ==8770== Use --track-origins=yes to see where uninitialised values come from ==8770== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12395 from 656) ================================================================================ 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.