!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SNAP_ZuoChenLi_2019_Li__MO_732106099012_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 = 9.472290687879418 Forces: 1 -2.86713206e+00 -3.02160401e+00 -3.85120124e+00 2 -1.82129226e+00 2.63630469e+00 -3.99851480e+00 3 -1.90087189e-01 -3.68173960e+00 2.21221735e+00 4 -2.86635449e+00 2.49315523e+00 1.22691185e+00 5 3.53026726e+00 -5.06709208e+00 -3.26011635e+00 6 1.84127133e+00 6.97530905e-01 -3.01829964e+00 7 3.76626588e+00 -8.41769003e+00 -5.48535878e+00 8 -4.34531180e+00 -6.96867896e+00 -2.46702780e+00 9 -2.33156651e+00 -2.32297457e+00 -4.79199107e+00 10 -2.05486693e+00 5.51986407e+00 -5.89826011e+00 11 -5.04733861e+00 -1.88706284e+00 -3.68454926e+00 12 -3.89602977e+00 3.53382859e+00 2.42535992e+00 13 6.79369799e-02 -3.08650229e+00 -1.16912875e+01 14 2.78230931e+00 2.55538978e+00 -2.14149826e+00 15 1.30129748e+01 1.10901828e+00 -2.27067286e+00 16 2.72278052e+00 1.09139439e+01 1.67024374e+00 17 -3.48362159e+00 -2.60870357e+00 9.98018363e-01 18 -6.11713117e-01 -2.49023067e-01 1.03518127e+00 19 -1.09965955e+00 -4.25093900e+00 2.76492187e+00 20 -1.88441098e+00 2.28075545e-01 2.01458083e+00 21 -2.32698792e+00 -3.85121988e+00 1.97398802e+00 22 6.61977169e+00 3.43068582e+00 5.79668217e+00 23 1.73225948e+00 -1.00752349e+00 2.35905983e+00 24 1.17376808e+00 5.27223011e-01 2.98841685e+00 25 -7.52742882e+00 -2.04853394e+00 -2.08405449e+00 26 -2.27684313e+00 8.29013704e+00 -8.79285542e-01 27 2.83203949e+00 -6.95599185e+00 5.93273074e+00 28 -6.82546587e+00 6.82324028e+00 3.52417919e+00 29 -1.93562171e+00 -1.72201010e+00 6.00858225e+00 30 4.07880396e+00 5.07685780e+00 1.34100941e+00 31 6.16397854e+00 -1.57189964e+00 5.54403277e+00 32 3.06730500e+00 4.88393402e+00 5.70600128e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Li (Configuration in file "config-T-Li.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9.472290687879418 Forces: 1 -2.86713206e+00 -3.02160401e+00 -3.85120124e+00 2 -1.82129226e+00 2.63630469e+00 -3.99851480e+00 3 -1.90087189e-01 -3.68173960e+00 2.21221735e+00 4 -2.86635449e+00 2.49315523e+00 1.22691185e+00 5 3.53026726e+00 -5.06709208e+00 -3.26011635e+00 6 1.84127133e+00 6.97530905e-01 -3.01829964e+00 7 3.76626588e+00 -8.41769003e+00 -5.48535878e+00 8 -4.34531180e+00 -6.96867896e+00 -2.46702780e+00 9 -2.33156651e+00 -2.32297457e+00 -4.79199107e+00 10 -2.05486693e+00 5.51986407e+00 -5.89826011e+00 11 -5.04733861e+00 -1.88706284e+00 -3.68454926e+00 12 -3.89602977e+00 3.53382859e+00 2.42535992e+00 13 6.79369799e-02 -3.08650229e+00 -1.16912875e+01 14 2.78230931e+00 2.55538978e+00 -2.14149826e+00 15 1.30129748e+01 1.10901828e+00 -2.27067286e+00 16 2.72278052e+00 1.09139439e+01 1.67024374e+00 17 -3.48362159e+00 -2.60870357e+00 9.98018363e-01 18 -6.11713117e-01 -2.49023067e-01 1.03518127e+00 19 -1.09965955e+00 -4.25093900e+00 2.76492187e+00 20 -1.88441098e+00 2.28075545e-01 2.01458083e+00 21 -2.32698792e+00 -3.85121988e+00 1.97398802e+00 22 6.61977169e+00 3.43068582e+00 5.79668217e+00 23 1.73225948e+00 -1.00752349e+00 2.35905983e+00 24 1.17376808e+00 5.27223011e-01 2.98841685e+00 25 -7.52742882e+00 -2.04853394e+00 -2.08405449e+00 26 -2.27684313e+00 8.29013704e+00 -8.79285542e-01 27 2.83203949e+00 -6.95599185e+00 5.93273074e+00 28 -6.82546587e+00 6.82324028e+00 3.52417919e+00 29 -1.93562171e+00 -1.72201010e+00 6.00858225e+00 30 4.07880396e+00 5.07685780e+00 1.34100941e+00 31 6.16397854e+00 -1.57189964e+00 5.54403277e+00 32 3.06730500e+00 4.88393402e+00 5.70600128e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1476== Memcheck, a memory error detector ==1476== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1476== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1476== Command: python runner2.py SNAP_ZuoChenLi_2019_Li__MO_732106099012_000 ==1476== ==1476== Conditional jump or move depends on uninitialised value(s) ==1476== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1476== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1476== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1476== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1476== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1476== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1476== by 0x551B80: ??? (in /usr/bin/python3.6) ==1476== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1476== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1476== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1476== by 0x509D47: ??? (in /usr/bin/python3.6) ==1476== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1476== ==1476== Conditional jump or move depends on uninitialised value(s) ==1476== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1476== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1476== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1476== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1476== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1476== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1476== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1476== by 0x551B80: ??? (in /usr/bin/python3.6) ==1476== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1476== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1476== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1476== by 0x509D47: ??? (in /usr/bin/python3.6) ==1476== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1476== ==1476== Conditional jump or move depends on uninitialised value(s) ==1476== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1476== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1476== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1476== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1476== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1476== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1476== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1476== by 0x551B80: ??? (in /usr/bin/python3.6) ==1476== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1476== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1476== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1476== by 0x509D47: ??? (in /usr/bin/python3.6) ==1476== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1476== ==1476== Conditional jump or move depends on uninitialised value(s) ==1476== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1476== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1476== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1476== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1476== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1476== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1476== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1476== by 0x551B80: ??? (in /usr/bin/python3.6) ==1476== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1476== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1476== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1476== by 0x509D47: ??? (in /usr/bin/python3.6) ==1476== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1476== ==1476== Conditional jump or move depends on uninitialised value(s) ==1476== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1476== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1476== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1476== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1476== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1476== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==1476== by 0x551B80: ??? (in /usr/bin/python3.6) ==1476== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1476== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1476== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1476== by 0x509D47: ??? (in /usr/bin/python3.6) ==1476== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1476== ==1476== ==1476== HEAP SUMMARY: ==1476== in use at exit: 2,764,995 bytes in 1,647 blocks ==1476== total heap usage: 36,370 allocs, 34,723 frees, 63,173,868 bytes allocated ==1476== ==1476== LEAK SUMMARY: ==1476== definitely lost: 0 bytes in 0 blocks ==1476== indirectly lost: 0 bytes in 0 blocks ==1476== possibly lost: 146,155 bytes in 87 blocks ==1476== still reachable: 2,618,840 bytes in 1,560 blocks ==1476== suppressed: 0 bytes in 0 blocks ==1476== Rerun with --leak-check=full to see details of leaked memory ==1476== ==1476== For counts of detected and suppressed errors, rerun with: -v ==1476== Use --track-origins=yes to see where uninitialised values come from ==1476== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11616 from 647) ================================================================================ 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.