!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 ----------------------------------------------------------------------------------------------------- Results for KIM Model : SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 Supported species : Li random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Li (Configuration in file "config-F-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 177.25196814085115 Forces: 1 -1.23570016e+01 -1.31454306e+01 -1.43890376e+01 2 -8.87682617e+00 -1.11766035e+01 -2.79776404e+01 3 -8.07099111e+00 -1.82401468e+01 -4.65829578e-01 4 -2.47804619e+01 -5.96245923e+00 -4.34462372e+00 5 5.81746307e+00 -2.65430966e+01 -2.38790460e+01 6 2.32925377e+01 -1.02762387e+01 -2.65416933e+01 7 2.41740970e+01 -3.09314695e+01 -8.78525670e+00 8 2.10209036e+01 -1.77846967e+01 -1.49696859e+01 9 -2.05805007e+01 5.04319298e+00 -2.73382133e+01 10 -4.16484190e+00 3.13911641e+01 -2.92984522e+01 11 -2.25614191e+01 1.24642240e+01 -2.42902926e+01 12 -3.03804070e+01 2.33198696e+01 -4.67432232e+00 13 9.41658226e+00 6.88078233e+00 -3.30458654e+01 14 1.56793160e+01 1.36217426e+01 -1.55330050e+01 15 2.96724912e+01 1.23298492e+01 -7.02683639e+00 16 4.02630631e+00 3.53267443e+01 -8.52092407e+00 17 -2.09601051e+01 -1.73371275e+01 4.89144690e+00 18 -2.38951257e+01 -3.38071483e+01 1.97827267e+01 19 -6.88279856e+00 -2.22783933e+01 2.05829760e+01 20 -1.85939606e+01 -5.25087403e+00 1.63268438e+01 21 5.65210626e+00 -2.34115087e+01 1.10267050e+01 22 3.31447613e+01 -1.38378409e+01 1.05274258e+01 23 1.13394924e+01 -1.04185442e+01 1.26504853e+01 24 3.42129905e+00 -1.29720189e+01 2.63009285e+01 25 -2.77090968e+01 2.46596330e+00 7.95772635e+00 26 -9.84605007e+00 3.44393071e+01 1.43404120e+01 27 -1.26152997e+01 6.18959674e-01 2.84753782e+01 28 -1.83941764e+01 1.65597720e+01 1.42612749e+01 29 1.97048877e+01 1.70655322e+01 1.40851406e+01 30 3.21920159e+01 2.69173785e+01 6.14570979e+00 31 2.70625145e+01 5.56779807e+00 2.83323571e+01 32 5.05228827e+00 2.93613172e+01 3.53931874e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 177.25196814085115 Forces: 1 -1.23570016e+01 -1.31454306e+01 -1.43890376e+01 2 -8.87682617e+00 -1.11766035e+01 -2.79776404e+01 3 -8.07099111e+00 -1.82401468e+01 -4.65829578e-01 4 -2.47804619e+01 -5.96245923e+00 -4.34462372e+00 5 5.81746307e+00 -2.65430966e+01 -2.38790460e+01 6 2.32925377e+01 -1.02762387e+01 -2.65416933e+01 7 2.41740970e+01 -3.09314695e+01 -8.78525670e+00 8 2.10209036e+01 -1.77846967e+01 -1.49696859e+01 9 -2.05805007e+01 5.04319298e+00 -2.73382133e+01 10 -4.16484190e+00 3.13911641e+01 -2.92984522e+01 11 -2.25614191e+01 1.24642240e+01 -2.42902926e+01 12 -3.03804070e+01 2.33198696e+01 -4.67432232e+00 13 9.41658226e+00 6.88078233e+00 -3.30458654e+01 14 1.56793160e+01 1.36217426e+01 -1.55330050e+01 15 2.96724912e+01 1.23298492e+01 -7.02683639e+00 16 4.02630631e+00 3.53267443e+01 -8.52092407e+00 17 -2.09601051e+01 -1.73371275e+01 4.89144690e+00 18 -2.38951257e+01 -3.38071483e+01 1.97827267e+01 19 -6.88279856e+00 -2.22783933e+01 2.05829760e+01 20 -1.85939606e+01 -5.25087403e+00 1.63268438e+01 21 5.65210626e+00 -2.34115087e+01 1.10267050e+01 22 3.31447613e+01 -1.38378409e+01 1.05274258e+01 23 1.13394924e+01 -1.04185442e+01 1.26504853e+01 24 3.42129905e+00 -1.29720189e+01 2.63009285e+01 25 -2.77090968e+01 2.46596330e+00 7.95772635e+00 26 -9.84605007e+00 3.44393071e+01 1.43404120e+01 27 -1.26152997e+01 6.18959674e-01 2.84753782e+01 28 -1.83941764e+01 1.65597720e+01 1.42612749e+01 29 1.97048877e+01 1.70655322e+01 1.40851406e+01 30 3.21920159e+01 2.69173785e+01 6.14570979e+00 31 2.70625145e+01 5.56779807e+00 2.83323571e+01 32 5.05228827e+00 2.93613172e+01 3.53931874e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==13687== Memcheck, a memory error detector ==13687== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==13687== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==13687== Command: python runner2.py SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 ==13687== ==13687== Conditional jump or move depends on uninitialised value(s) ==13687== at 0x4FCDC2C: __wcsnlen_avx2 (strlen-avx2.S:106) ==13687== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==13687== by 0x4E81C40: wcstombs (wcstombs.c:34) ==13687== by 0x5471CF: ??? (in /usr/bin/python3.6) ==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==13687== by 0x5515C0: ??? (in /usr/bin/python3.6) ==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==13687== by 0x50A432: ??? (in /usr/bin/python3.6) ==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==13687== by 0x5095C7: ??? (in /usr/bin/python3.6) ==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==13687== ==13687== Conditional jump or move depends on uninitialised value(s) ==13687== at 0x4E654E8: internal_utf8_loop (loop.c:298) ==13687== by 0x4E654E8: __gconv_transform_internal_utf8 (skeleton.c:609) ==13687== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==13687== by 0x4E81C40: wcstombs (wcstombs.c:34) ==13687== by 0x5471CF: ??? (in /usr/bin/python3.6) ==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==13687== by 0x5515C0: ??? (in /usr/bin/python3.6) ==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==13687== by 0x50A432: ??? (in /usr/bin/python3.6) ==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==13687== by 0x5095C7: ??? (in /usr/bin/python3.6) ==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==13687== ==13687== Conditional jump or move depends on uninitialised value(s) ==13687== at 0x4E654F1: internal_utf8_loop (loop.c:303) ==13687== by 0x4E654F1: __gconv_transform_internal_utf8 (skeleton.c:609) ==13687== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==13687== by 0x4E81C40: wcstombs (wcstombs.c:34) ==13687== by 0x5471CF: ??? (in /usr/bin/python3.6) ==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==13687== by 0x5515C0: ??? (in /usr/bin/python3.6) ==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==13687== by 0x50A432: ??? (in /usr/bin/python3.6) ==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==13687== by 0x5095C7: ??? (in /usr/bin/python3.6) ==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==13687== ==13687== Conditional jump or move depends on uninitialised value(s) ==13687== at 0x4E65538: internal_utf8_loop (loop.c:298) ==13687== by 0x4E65538: __gconv_transform_internal_utf8 (skeleton.c:609) ==13687== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==13687== by 0x4E81C40: wcstombs (wcstombs.c:34) ==13687== by 0x5471CF: ??? (in /usr/bin/python3.6) ==13687== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==13687== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==13687== by 0x5515C0: ??? (in /usr/bin/python3.6) ==13687== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==13687== by 0x50A432: ??? (in /usr/bin/python3.6) ==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==13687== by 0x5095C7: ??? (in /usr/bin/python3.6) ==13687== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==13687== ==13687== Conditional jump or move depends on uninitialised value(s) ==13687== at 0x4FCDDB7: __wcsnlen_avx2 (strlen-avx2.S:264) ==13687== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==13687== by 0x4E81C40: wcstombs (wcstombs.c:34) ==13687== by 0x5471CF: ??? (in /usr/bin/python3.6) ==13687== by 0x5474B0: PyUnicode_FSConverter (in /usr/bin/python3.6) ==13687== by 0x4C4D46: ??? (in /usr/bin/python3.6) ==13687== by 0x4F7E48: ??? (in /usr/bin/python3.6) ==13687== by 0x4FB843: ??? (in /usr/bin/python3.6) ==13687== by 0x4FC3D4: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==13687== by 0x4C6448: ??? (in /usr/bin/python3.6) ==13687== by 0x50A259: ??? (in /usr/bin/python3.6) ==13687== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==13687== ==13687== ==13687== HEAP SUMMARY: ==13687== in use at exit: 2,775,920 bytes in 1,530 blocks ==13687== total heap usage: 38,740 allocs, 37,210 frees, 61,942,211 bytes allocated ==13687== ==13687== LEAK SUMMARY: ==13687== definitely lost: 0 bytes in 0 blocks ==13687== indirectly lost: 0 bytes in 0 blocks ==13687== possibly lost: 145,088 bytes in 84 blocks ==13687== still reachable: 2,630,832 bytes in 1,446 blocks ==13687== suppressed: 0 bytes in 0 blocks ==13687== Rerun with --leak-check=full to see details of leaked memory ==13687== ==13687== For counts of detected and suppressed errors, rerun with: -v ==13687== Use --track-origins=yes to see where uninitialised values come from ==13687== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12651 from 684) ================================================================================ 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.