!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 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 = 387.47554379499644 Forces: 1 -1.58135261e+01 -1.93175683e+01 -2.40759441e+01 2 -2.47360653e+00 -2.78223040e+00 -4.10396554e+01 3 -5.88135204e+00 -4.17950613e+01 -1.08226974e+01 4 -4.03558240e+01 3.48063790e+00 8.73169405e-01 5 5.22949867e+00 -2.63438667e+01 -2.21075994e+01 6 2.27298931e+01 -6.78145652e+00 -2.62792195e+01 7 2.38513410e+01 -2.97724276e+01 -1.55777690e+01 8 -9.45644707e+00 -3.15927038e+01 1.81385699e+00 9 -2.57354783e+01 4.33158399e-01 -3.25566197e+01 10 -1.94597289e+01 3.54788371e+01 -4.12308492e+01 11 -3.94874560e+01 -9.31169081e+00 -1.03510812e+01 12 -3.59067815e+01 2.28179725e+01 -3.49334064e+00 13 1.63050283e+01 -1.46886070e+01 -7.55729479e+01 14 2.73022142e+01 1.91915225e+01 -2.20606990e+01 15 7.48167647e+01 4.77246938e+00 -1.32883563e+01 16 7.30436033e+00 7.55245700e+01 -1.19130918e+00 17 -3.22800569e+01 -2.22206179e+01 -3.09553633e+00 18 -1.05357352e+00 -5.00754906e+00 8.00997217e+00 19 6.49500680e+00 -3.13415728e+01 3.27707086e+01 20 -2.95737022e+01 8.02116159e+00 2.56494889e+01 21 5.75857045e+00 -3.95295365e+01 1.73421567e+01 22 5.25000239e+01 -9.63630998e+00 6.32273695e+00 23 1.06585923e+01 -1.00895598e+01 1.75132745e+01 24 3.66667891e+00 -1.41058064e+01 4.82015691e+01 25 -4.73657592e+01 3.60118527e+00 2.56853002e+00 26 -9.03654651e+00 5.34508421e+01 6.80899401e+00 27 -1.03641565e+01 -1.42776150e+01 4.58579085e+01 28 -3.80978271e+01 2.34470137e+01 1.57613143e+01 29 1.87578599e+01 1.31923291e+01 2.89304549e+01 30 3.86358055e+01 3.41768399e+01 1.01230354e+01 31 3.28889716e+01 1.64396325e+00 4.09067283e+01 32 1.54412126e+01 2.93616773e+01 3.32897255e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 387.47554379499644 Forces: 1 -1.58135261e+01 -1.93175683e+01 -2.40759441e+01 2 -2.47360653e+00 -2.78223040e+00 -4.10396554e+01 3 -5.88135204e+00 -4.17950613e+01 -1.08226974e+01 4 -4.03558240e+01 3.48063790e+00 8.73169405e-01 5 5.22949867e+00 -2.63438667e+01 -2.21075994e+01 6 2.27298931e+01 -6.78145652e+00 -2.62792195e+01 7 2.38513410e+01 -2.97724276e+01 -1.55777690e+01 8 -9.45644707e+00 -3.15927038e+01 1.81385699e+00 9 -2.57354783e+01 4.33158399e-01 -3.25566197e+01 10 -1.94597289e+01 3.54788371e+01 -4.12308492e+01 11 -3.94874560e+01 -9.31169081e+00 -1.03510812e+01 12 -3.59067815e+01 2.28179725e+01 -3.49334064e+00 13 1.63050283e+01 -1.46886070e+01 -7.55729479e+01 14 2.73022142e+01 1.91915225e+01 -2.20606990e+01 15 7.48167647e+01 4.77246938e+00 -1.32883563e+01 16 7.30436033e+00 7.55245700e+01 -1.19130918e+00 17 -3.22800569e+01 -2.22206179e+01 -3.09553633e+00 18 -1.05357352e+00 -5.00754906e+00 8.00997217e+00 19 6.49500680e+00 -3.13415728e+01 3.27707086e+01 20 -2.95737022e+01 8.02116159e+00 2.56494889e+01 21 5.75857045e+00 -3.95295365e+01 1.73421567e+01 22 5.25000239e+01 -9.63630998e+00 6.32273695e+00 23 1.06585923e+01 -1.00895598e+01 1.75132745e+01 24 3.66667891e+00 -1.41058064e+01 4.82015691e+01 25 -4.73657592e+01 3.60118527e+00 2.56853002e+00 26 -9.03654651e+00 5.34508421e+01 6.80899401e+00 27 -1.03641565e+01 -1.42776150e+01 4.58579085e+01 28 -3.80978271e+01 2.34470137e+01 1.57613143e+01 29 1.87578599e+01 1.31923291e+01 2.89304549e+01 30 3.86358055e+01 3.41768399e+01 1.01230354e+01 31 3.28889716e+01 1.64396325e+00 4.09067283e+01 32 1.54412126e+01 2.93616773e+01 3.32897255e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==20627== Memcheck, a memory error detector ==20627== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==20627== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==20627== Command: python runner2.py SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==20627== ==20627== Conditional jump or move depends on uninitialised value(s) ==20627== at 0x4FCDC2C: __wcsnlen_avx2 (strlen-avx2.S:106) ==20627== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==20627== by 0x4E81C40: wcstombs (wcstombs.c:34) ==20627== by 0x5471CF: ??? (in /usr/bin/python3.6) ==20627== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==20627== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==20627== by 0x5515C0: ??? (in /usr/bin/python3.6) ==20627== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==20627== by 0x50A432: ??? (in /usr/bin/python3.6) ==20627== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==20627== by 0x5095C7: ??? (in /usr/bin/python3.6) ==20627== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==20627== ==20627== Conditional jump or move depends on uninitialised value(s) ==20627== at 0x4E654E8: internal_utf8_loop (loop.c:298) ==20627== by 0x4E654E8: __gconv_transform_internal_utf8 (skeleton.c:609) ==20627== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==20627== by 0x4E81C40: wcstombs (wcstombs.c:34) ==20627== by 0x5471CF: ??? (in /usr/bin/python3.6) ==20627== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==20627== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==20627== by 0x5515C0: ??? (in /usr/bin/python3.6) ==20627== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==20627== by 0x50A432: ??? (in /usr/bin/python3.6) ==20627== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==20627== by 0x5095C7: ??? (in /usr/bin/python3.6) ==20627== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==20627== ==20627== Conditional jump or move depends on uninitialised value(s) ==20627== at 0x4E654F1: internal_utf8_loop (loop.c:303) ==20627== by 0x4E654F1: __gconv_transform_internal_utf8 (skeleton.c:609) ==20627== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==20627== by 0x4E81C40: wcstombs (wcstombs.c:34) ==20627== by 0x5471CF: ??? (in /usr/bin/python3.6) ==20627== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==20627== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==20627== by 0x5515C0: ??? (in /usr/bin/python3.6) ==20627== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==20627== by 0x50A432: ??? (in /usr/bin/python3.6) ==20627== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==20627== by 0x5095C7: ??? (in /usr/bin/python3.6) ==20627== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==20627== ==20627== Conditional jump or move depends on uninitialised value(s) ==20627== at 0x4E65538: internal_utf8_loop (loop.c:298) ==20627== by 0x4E65538: __gconv_transform_internal_utf8 (skeleton.c:609) ==20627== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==20627== by 0x4E81C40: wcstombs (wcstombs.c:34) ==20627== by 0x5471CF: ??? (in /usr/bin/python3.6) ==20627== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==20627== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==20627== by 0x5515C0: ??? (in /usr/bin/python3.6) ==20627== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==20627== by 0x50A432: ??? (in /usr/bin/python3.6) ==20627== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==20627== by 0x5095C7: ??? (in /usr/bin/python3.6) ==20627== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==20627== ==20627== Conditional jump or move depends on uninitialised value(s) ==20627== at 0x4FCDDB7: __wcsnlen_avx2 (strlen-avx2.S:264) ==20627== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==20627== by 0x4E81C40: wcstombs (wcstombs.c:34) ==20627== by 0x5471CF: ??? (in /usr/bin/python3.6) ==20627== by 0x5474B0: PyUnicode_FSConverter (in /usr/bin/python3.6) ==20627== by 0x4C4D46: ??? (in /usr/bin/python3.6) ==20627== by 0x4F7E48: ??? (in /usr/bin/python3.6) ==20627== by 0x4FB843: ??? (in /usr/bin/python3.6) ==20627== by 0x4FC3D4: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==20627== by 0x4C6448: ??? (in /usr/bin/python3.6) ==20627== by 0x50A259: ??? (in /usr/bin/python3.6) ==20627== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==20627== ==20627== ==20627== HEAP SUMMARY: ==20627== in use at exit: 2,776,403 bytes in 1,535 blocks ==20627== total heap usage: 49,578 allocs, 48,043 frees, 62,728,174 bytes allocated ==20627== ==20627== LEAK SUMMARY: ==20627== definitely lost: 0 bytes in 0 blocks ==20627== indirectly lost: 0 bytes in 0 blocks ==20627== possibly lost: 145,088 bytes in 84 blocks ==20627== still reachable: 2,631,315 bytes in 1,451 blocks ==20627== suppressed: 0 bytes in 0 blocks ==20627== Rerun with --leak-check=full to see details of leaked memory ==20627== ==20627== For counts of detected and suppressed errors, rerun with: -v ==20627== Use --track-origins=yes to see where uninitialised values come from ==20627== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12658 from 686) ================================================================================ 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.