!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LeeHwang_2012LDA_Si__MO_517338295712_001 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 = 465.8530424436218 Forces: 1 -1.84435595e+01 -1.50689631e+01 -1.75317946e+01 2 -4.82189312e+00 -5.68294864e-01 -4.39592457e+01 3 -8.91669295e+00 -4.53240299e+01 -7.72808933e+00 4 -4.31021285e+01 -5.64520254e+00 -4.78995917e+00 5 1.01771453e+01 -2.81530203e+01 -2.26089049e+01 6 2.21638069e+01 -7.29153790e+00 -2.88122224e+01 7 2.62448918e+01 -3.70318452e+01 -1.61981649e+01 8 1.86876798e+00 -2.50721902e+01 -6.20516130e+00 9 -2.72370682e+01 -2.60166928e+00 -3.96592276e+01 10 -2.87921778e+01 4.14353119e+01 -4.82195563e+01 11 -3.12366857e+01 -8.08658370e+00 -8.60461988e+00 12 -3.66556891e+01 2.95660263e+01 -4.17185825e+00 13 2.04027184e+01 -2.03826764e+01 -9.77628218e+01 14 3.35891355e+01 2.09911315e+01 -2.21404736e+01 15 7.41216367e+01 1.02971780e+00 -8.45329902e+00 16 3.85341840e+00 8.83276963e+01 2.91093613e+01 17 -3.11138550e+01 -2.47462976e+01 1.81419708e+00 18 -1.67317727e+00 -1.15120441e+01 4.85157138e+00 19 2.45125798e+00 -2.83742916e+01 3.00969818e+01 20 -2.93380677e+01 4.46334424e-01 2.60667167e+01 21 7.07998554e+00 -3.80101160e+01 1.95094044e+01 22 4.38240401e+01 -7.33028815e+00 1.87924508e+01 23 8.29756513e+00 -4.78280389e+00 1.61311236e+01 24 7.51565633e+00 -1.19325176e+01 3.83914021e+01 25 -4.85273194e+01 8.29335717e+00 8.42526864e+00 26 -1.86050977e+01 5.47892811e+01 7.71253586e+00 27 -9.73803870e+00 -1.13578713e+01 4.69226232e+01 28 -3.64652948e+01 2.53506373e+01 1.39637577e+01 29 1.68890444e+01 -1.38427371e+00 3.04113634e+01 30 4.41846338e+01 3.83896416e+01 1.14552246e+01 31 4.11966261e+01 -5.46329657e+00 3.66755715e+01 32 1.08064149e+01 3.15006787e+01 3.65158446e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 465.8530424436218 Forces: 1 -1.84435595e+01 -1.50689631e+01 -1.75317946e+01 2 -4.82189312e+00 -5.68294864e-01 -4.39592457e+01 3 -8.91669295e+00 -4.53240299e+01 -7.72808933e+00 4 -4.31021285e+01 -5.64520254e+00 -4.78995917e+00 5 1.01771453e+01 -2.81530203e+01 -2.26089049e+01 6 2.21638069e+01 -7.29153790e+00 -2.88122224e+01 7 2.62448918e+01 -3.70318452e+01 -1.61981649e+01 8 1.86876798e+00 -2.50721902e+01 -6.20516130e+00 9 -2.72370682e+01 -2.60166928e+00 -3.96592276e+01 10 -2.87921778e+01 4.14353119e+01 -4.82195563e+01 11 -3.12366857e+01 -8.08658370e+00 -8.60461988e+00 12 -3.66556891e+01 2.95660263e+01 -4.17185825e+00 13 2.04027184e+01 -2.03826764e+01 -9.77628218e+01 14 3.35891355e+01 2.09911315e+01 -2.21404736e+01 15 7.41216367e+01 1.02971780e+00 -8.45329902e+00 16 3.85341840e+00 8.83276963e+01 2.91093613e+01 17 -3.11138550e+01 -2.47462976e+01 1.81419708e+00 18 -1.67317727e+00 -1.15120441e+01 4.85157138e+00 19 2.45125798e+00 -2.83742916e+01 3.00969818e+01 20 -2.93380677e+01 4.46334424e-01 2.60667167e+01 21 7.07998554e+00 -3.80101160e+01 1.95094044e+01 22 4.38240401e+01 -7.33028815e+00 1.87924508e+01 23 8.29756513e+00 -4.78280389e+00 1.61311236e+01 24 7.51565633e+00 -1.19325176e+01 3.83914021e+01 25 -4.85273194e+01 8.29335717e+00 8.42526864e+00 26 -1.86050977e+01 5.47892811e+01 7.71253586e+00 27 -9.73803870e+00 -1.13578713e+01 4.69226232e+01 28 -3.64652948e+01 2.53506373e+01 1.39637577e+01 29 1.68890444e+01 -1.38427371e+00 3.04113634e+01 30 4.41846338e+01 3.83896416e+01 1.14552246e+01 31 4.11966261e+01 -5.46329657e+00 3.66755715e+01 32 1.08064149e+01 3.15006787e+01 3.65158446e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==15874== Memcheck, a memory error detector ==15874== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==15874== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==15874== Command: python runner2.py SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==15874== ==15874== Conditional jump or move depends on uninitialised value(s) ==15874== at 0x4FCDC2C: __wcsnlen_avx2 (strlen-avx2.S:106) ==15874== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==15874== by 0x4E81C40: wcstombs (wcstombs.c:34) ==15874== by 0x5471CF: ??? (in /usr/bin/python3.6) ==15874== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==15874== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==15874== by 0x5515C0: ??? (in /usr/bin/python3.6) ==15874== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==15874== by 0x50A432: ??? (in /usr/bin/python3.6) ==15874== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==15874== by 0x5095C7: ??? (in /usr/bin/python3.6) ==15874== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==15874== ==15874== Conditional jump or move depends on uninitialised value(s) ==15874== at 0x4E654E8: internal_utf8_loop (loop.c:298) ==15874== by 0x4E654E8: __gconv_transform_internal_utf8 (skeleton.c:609) ==15874== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==15874== by 0x4E81C40: wcstombs (wcstombs.c:34) ==15874== by 0x5471CF: ??? (in /usr/bin/python3.6) ==15874== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==15874== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==15874== by 0x5515C0: ??? (in /usr/bin/python3.6) ==15874== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==15874== by 0x50A432: ??? (in /usr/bin/python3.6) ==15874== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==15874== by 0x5095C7: ??? (in /usr/bin/python3.6) ==15874== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==15874== ==15874== Conditional jump or move depends on uninitialised value(s) ==15874== at 0x4E654F1: internal_utf8_loop (loop.c:303) ==15874== by 0x4E654F1: __gconv_transform_internal_utf8 (skeleton.c:609) ==15874== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==15874== by 0x4E81C40: wcstombs (wcstombs.c:34) ==15874== by 0x5471CF: ??? (in /usr/bin/python3.6) ==15874== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==15874== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==15874== by 0x5515C0: ??? (in /usr/bin/python3.6) ==15874== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==15874== by 0x50A432: ??? (in /usr/bin/python3.6) ==15874== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==15874== by 0x5095C7: ??? (in /usr/bin/python3.6) ==15874== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==15874== ==15874== Conditional jump or move depends on uninitialised value(s) ==15874== at 0x4E65538: internal_utf8_loop (loop.c:298) ==15874== by 0x4E65538: __gconv_transform_internal_utf8 (skeleton.c:609) ==15874== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==15874== by 0x4E81C40: wcstombs (wcstombs.c:34) ==15874== by 0x5471CF: ??? (in /usr/bin/python3.6) ==15874== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==15874== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==15874== by 0x5515C0: ??? (in /usr/bin/python3.6) ==15874== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==15874== by 0x50A432: ??? (in /usr/bin/python3.6) ==15874== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==15874== by 0x5095C7: ??? (in /usr/bin/python3.6) ==15874== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==15874== ==15874== Conditional jump or move depends on uninitialised value(s) ==15874== at 0x4FCDDB7: __wcsnlen_avx2 (strlen-avx2.S:264) ==15874== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==15874== by 0x4E81C40: wcstombs (wcstombs.c:34) ==15874== by 0x5471CF: ??? (in /usr/bin/python3.6) ==15874== by 0x5474B0: PyUnicode_FSConverter (in /usr/bin/python3.6) ==15874== by 0x4C4D46: ??? (in /usr/bin/python3.6) ==15874== by 0x4F7E48: ??? (in /usr/bin/python3.6) ==15874== by 0x4FB843: ??? (in /usr/bin/python3.6) ==15874== by 0x4FC3D4: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==15874== by 0x4C6448: ??? (in /usr/bin/python3.6) ==15874== by 0x50A259: ??? (in /usr/bin/python3.6) ==15874== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==15874== ==15874== ==15874== HEAP SUMMARY: ==15874== in use at exit: 2,776,403 bytes in 1,535 blocks ==15874== total heap usage: 49,578 allocs, 48,043 frees, 62,722,626 bytes allocated ==15874== ==15874== LEAK SUMMARY: ==15874== definitely lost: 0 bytes in 0 blocks ==15874== indirectly lost: 0 bytes in 0 blocks ==15874== possibly lost: 145,088 bytes in 84 blocks ==15874== still reachable: 2,631,315 bytes in 1,451 blocks ==15874== suppressed: 0 bytes in 0 blocks ==15874== Rerun with --leak-check=full to see details of leaked memory ==15874== ==15874== For counts of detected and suppressed errors, rerun with: -v ==15874== Use --track-origins=yes to see where uninitialised values come from ==15874== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12572 from 663) ================================================================================ 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.