!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChenDengTran_2017_Mo__MO_698578166685_000 Supported species : Mo random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Mo (Configuration in file "config-F-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -317.7139788669894 Forces: 1 -1.45667737e+01 -1.08086934e+01 -2.04102144e+01 2 -9.99613669e+00 2.15785207e+01 -1.70787701e+01 3 9.76224231e+00 -2.26797783e+01 1.62303263e+01 4 -1.89471422e+01 1.67770514e+01 7.82379539e+00 5 1.90847035e+01 -2.38324512e+01 -6.98784841e+00 6 8.37459036e+00 -5.63675164e+00 -1.51119275e+01 7 1.40308697e+01 -4.36845742e+01 -5.09824751e+01 8 -1.33351336e+01 -3.66303285e+01 -9.03190007e+00 9 -2.58702165e+01 -2.77631123e+01 -3.12728361e+01 10 2.76658357e+00 4.83226898e+01 -4.43383967e+01 11 -5.20264240e+01 -5.60304503e+01 3.23339709e+00 12 -3.07154760e+01 2.03798506e+01 1.95382147e+01 13 1.13653307e+01 -1.28410999e+01 -8.90940830e+01 14 1.41720392e+01 1.44232415e+01 -1.21514183e+01 15 6.75536012e+01 -6.05905751e+00 4.09507779e+00 16 1.94736898e+01 8.95195945e+01 1.91996565e+01 17 -2.26106290e+01 -1.32177068e+01 -1.74200047e+01 18 -8.45895501e-01 2.59559453e+00 1.12243840e+00 19 2.07102653e+01 -1.86542496e+01 1.81694293e+01 20 -1.07272926e+01 2.01528196e+01 1.73624813e+01 21 -3.57276765e+01 -2.99854843e+01 1.40959114e+01 22 4.31782875e+01 3.85327261e+01 3.43093884e+01 23 9.04490085e+00 -7.16976125e-01 2.08652976e+01 24 2.14513642e-01 -1.24775179e+01 1.33832817e+01 25 -3.01861765e+01 -1.43485638e+01 -4.65361290e+00 26 -1.38460528e+01 5.34768507e+01 -1.73217858e+01 27 -8.27158947e+00 -4.85612491e+01 3.92588970e+01 28 -3.77912832e+01 2.48079414e+01 1.53382194e+01 29 1.30687154e+01 -1.40362400e+01 3.17843430e+01 30 1.59370343e+01 2.47757929e+01 1.63280195e+01 31 3.03650212e+01 -7.66690676e+00 1.16548846e+01 32 2.63615097e+01 3.02885180e+01 3.20622138e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -317.7139788669894 Forces: 1 -1.45667737e+01 -1.08086934e+01 -2.04102144e+01 2 -9.99613669e+00 2.15785207e+01 -1.70787701e+01 3 9.76224231e+00 -2.26797783e+01 1.62303263e+01 4 -1.89471422e+01 1.67770514e+01 7.82379539e+00 5 1.90847035e+01 -2.38324512e+01 -6.98784841e+00 6 8.37459036e+00 -5.63675164e+00 -1.51119275e+01 7 1.40308697e+01 -4.36845742e+01 -5.09824751e+01 8 -1.33351336e+01 -3.66303285e+01 -9.03190007e+00 9 -2.58702165e+01 -2.77631123e+01 -3.12728361e+01 10 2.76658357e+00 4.83226898e+01 -4.43383967e+01 11 -5.20264240e+01 -5.60304503e+01 3.23339709e+00 12 -3.07154760e+01 2.03798506e+01 1.95382147e+01 13 1.13653307e+01 -1.28410999e+01 -8.90940830e+01 14 1.41720392e+01 1.44232415e+01 -1.21514183e+01 15 6.75536012e+01 -6.05905751e+00 4.09507779e+00 16 1.94736898e+01 8.95195945e+01 1.91996565e+01 17 -2.26106290e+01 -1.32177068e+01 -1.74200047e+01 18 -8.45895501e-01 2.59559453e+00 1.12243840e+00 19 2.07102653e+01 -1.86542496e+01 1.81694293e+01 20 -1.07272926e+01 2.01528196e+01 1.73624813e+01 21 -3.57276765e+01 -2.99854843e+01 1.40959114e+01 22 4.31782875e+01 3.85327261e+01 3.43093884e+01 23 9.04490085e+00 -7.16976125e-01 2.08652976e+01 24 2.14513642e-01 -1.24775179e+01 1.33832817e+01 25 -3.01861765e+01 -1.43485638e+01 -4.65361290e+00 26 -1.38460528e+01 5.34768507e+01 -1.73217858e+01 27 -8.27158947e+00 -4.85612491e+01 3.92588970e+01 28 -3.77912832e+01 2.48079414e+01 1.53382194e+01 29 1.30687154e+01 -1.40362400e+01 3.17843430e+01 30 1.59370343e+01 2.47757929e+01 1.63280195e+01 31 3.03650212e+01 -7.66690676e+00 1.16548846e+01 32 2.63615097e+01 3.02885180e+01 3.20622138e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1495== Memcheck, a memory error detector ==1495== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1495== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1495== Command: python runner2.py SNAP_ChenDengTran_2017_Mo__MO_698578166685_000 ==1495== ==1495== Conditional jump or move depends on uninitialised value(s) ==1495== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1495== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1495== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1495== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1495== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1495== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1495== by 0x551B80: ??? (in /usr/bin/python3.6) ==1495== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1495== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1495== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1495== by 0x509D47: ??? (in /usr/bin/python3.6) ==1495== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1495== ==1495== Conditional jump or move depends on uninitialised value(s) ==1495== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1495== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1495== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1495== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1495== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1495== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1495== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1495== by 0x551B80: ??? (in /usr/bin/python3.6) ==1495== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1495== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1495== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1495== by 0x509D47: ??? (in /usr/bin/python3.6) ==1495== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1495== ==1495== Conditional jump or move depends on uninitialised value(s) ==1495== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1495== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1495== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1495== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1495== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1495== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1495== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1495== by 0x551B80: ??? (in /usr/bin/python3.6) ==1495== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1495== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1495== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1495== by 0x509D47: ??? (in /usr/bin/python3.6) ==1495== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1495== ==1495== Conditional jump or move depends on uninitialised value(s) ==1495== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1495== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1495== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1495== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1495== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1495== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1495== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1495== by 0x551B80: ??? (in /usr/bin/python3.6) ==1495== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1495== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1495== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1495== by 0x509D47: ??? (in /usr/bin/python3.6) ==1495== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1495== ==1495== Conditional jump or move depends on uninitialised value(s) ==1495== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1495== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1495== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1495== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1495== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1495== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==1495== by 0x551B80: ??? (in /usr/bin/python3.6) ==1495== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1495== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1495== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1495== by 0x509D47: ??? (in /usr/bin/python3.6) ==1495== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1495== ==1495== ==1495== HEAP SUMMARY: ==1495== in use at exit: 2,725,642 bytes in 1,595 blocks ==1495== total heap usage: 35,315 allocs, 33,720 frees, 62,896,259 bytes allocated ==1495== ==1495== LEAK SUMMARY: ==1495== definitely lost: 0 bytes in 0 blocks ==1495== indirectly lost: 0 bytes in 0 blocks ==1495== possibly lost: 143,897 bytes in 85 blocks ==1495== still reachable: 2,581,745 bytes in 1,510 blocks ==1495== suppressed: 0 bytes in 0 blocks ==1495== Rerun with --leak-check=full to see details of leaked memory ==1495== ==1495== For counts of detected and suppressed errors, rerun with: -v ==1495== Use --track-origins=yes to see where uninitialised values come from ==1495== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 15574 from 642) ================================================================================ 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.