!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Ni__MO_365106510449_000 Supported species : Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -68.02200728484387 Forces: 1 -1.36598464e+00 -5.43567832e+00 -6.04277975e+00 2 -4.48014254e+00 6.10392981e+00 -2.23811857e+00 3 3.87380602e+00 -8.14976412e+00 -5.60202764e+00 4 -3.59039275e+00 5.25008750e+00 3.62225731e+00 5 2.69494540e+00 -8.70444210e+00 -1.08005837e+00 6 4.74115325e+00 5.07711062e+00 -9.01992081e+00 7 2.79368555e+00 -1.80183197e+01 -8.84790254e+00 8 -7.78658240e+00 -7.05423143e+00 -2.91154926e+00 9 -8.06979334e+00 -9.91776507e+00 -1.08711085e+01 10 5.14118574e+00 1.33794727e+01 -1.12673113e+01 11 -4.20452178e+00 -1.10273498e+01 2.40439308e+00 12 -9.17002905e+00 8.57864659e+00 5.68319956e+00 13 -4.78953963e+00 -6.23854139e+00 -2.30949237e+01 14 4.47318286e+00 6.38130224e+00 -3.58802608e+00 15 2.13381313e+01 7.99415457e-02 7.96022808e+00 16 4.57858150e+00 1.78950072e+01 6.10034782e+00 17 -9.27383331e+00 -3.92896707e+00 -4.24437885e+00 18 3.79699817e-01 5.98437742e+00 6.30493144e+00 19 5.45818188e+00 -5.69441485e+00 5.03693172e+00 20 -2.30336997e+00 7.17757064e+00 4.00368580e+00 21 -9.14418108e+00 -8.67328265e+00 2.05647157e+00 22 1.24152067e+01 1.27647170e+01 1.09493968e+01 23 6.44508644e+00 -2.77799486e+00 3.74468561e+00 24 -3.99278017e+00 6.37496485e+00 3.71058622e+00 25 -6.94353484e+00 -5.09225444e+00 3.77078573e+00 26 -2.94589858e+00 1.17970929e+01 -6.69527473e+00 27 4.60068893e+00 -1.96870015e+01 7.33881705e+00 28 -1.39843287e+01 1.09409620e+01 3.07494347e+00 29 -3.57163484e+00 -4.48179998e+00 5.45390455e+00 30 4.75140494e+00 1.01176998e+01 -6.87504914e+00 31 7.11693048e+00 -1.18750199e+01 1.08157529e+01 32 4.81467685e+00 8.85394435e+00 1.03471105e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -68.02200728484387 Forces: 1 -1.36598464e+00 -5.43567832e+00 -6.04277975e+00 2 -4.48014254e+00 6.10392981e+00 -2.23811857e+00 3 3.87380602e+00 -8.14976412e+00 -5.60202764e+00 4 -3.59039275e+00 5.25008750e+00 3.62225731e+00 5 2.69494540e+00 -8.70444210e+00 -1.08005837e+00 6 4.74115325e+00 5.07711062e+00 -9.01992081e+00 7 2.79368555e+00 -1.80183197e+01 -8.84790254e+00 8 -7.78658240e+00 -7.05423143e+00 -2.91154926e+00 9 -8.06979334e+00 -9.91776507e+00 -1.08711085e+01 10 5.14118574e+00 1.33794727e+01 -1.12673113e+01 11 -4.20452178e+00 -1.10273498e+01 2.40439308e+00 12 -9.17002905e+00 8.57864659e+00 5.68319956e+00 13 -4.78953963e+00 -6.23854139e+00 -2.30949237e+01 14 4.47318286e+00 6.38130224e+00 -3.58802608e+00 15 2.13381313e+01 7.99415457e-02 7.96022808e+00 16 4.57858150e+00 1.78950072e+01 6.10034782e+00 17 -9.27383331e+00 -3.92896707e+00 -4.24437885e+00 18 3.79699817e-01 5.98437742e+00 6.30493144e+00 19 5.45818188e+00 -5.69441485e+00 5.03693172e+00 20 -2.30336997e+00 7.17757064e+00 4.00368580e+00 21 -9.14418108e+00 -8.67328265e+00 2.05647157e+00 22 1.24152067e+01 1.27647170e+01 1.09493968e+01 23 6.44508644e+00 -2.77799486e+00 3.74468561e+00 24 -3.99278017e+00 6.37496485e+00 3.71058622e+00 25 -6.94353484e+00 -5.09225444e+00 3.77078573e+00 26 -2.94589858e+00 1.17970929e+01 -6.69527473e+00 27 4.60068893e+00 -1.96870015e+01 7.33881705e+00 28 -1.39843287e+01 1.09409620e+01 3.07494347e+00 29 -3.57163484e+00 -4.48179998e+00 5.45390455e+00 30 4.75140494e+00 1.01176998e+01 -6.87504914e+00 31 7.11693048e+00 -1.18750199e+01 1.08157529e+01 32 4.81467685e+00 8.85394435e+00 1.03471105e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1547== Memcheck, a memory error detector ==1547== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1547== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1547== Command: python runner2.py SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 ==1547== ==1547== Conditional jump or move depends on uninitialised value(s) ==1547== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1547== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1547== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1547== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1547== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1547== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1547== by 0x551B80: ??? (in /usr/bin/python3.6) ==1547== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1547== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1547== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1547== by 0x509D47: ??? (in /usr/bin/python3.6) ==1547== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1547== ==1547== Conditional jump or move depends on uninitialised value(s) ==1547== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1547== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1547== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1547== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1547== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1547== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1547== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1547== by 0x551B80: ??? (in /usr/bin/python3.6) ==1547== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1547== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1547== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1547== by 0x509D47: ??? (in /usr/bin/python3.6) ==1547== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1547== ==1547== Conditional jump or move depends on uninitialised value(s) ==1547== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1547== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1547== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1547== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1547== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1547== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1547== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1547== by 0x551B80: ??? (in /usr/bin/python3.6) ==1547== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1547== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1547== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1547== by 0x509D47: ??? (in /usr/bin/python3.6) ==1547== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1547== ==1547== Conditional jump or move depends on uninitialised value(s) ==1547== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1547== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1547== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1547== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1547== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1547== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1547== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1547== by 0x551B80: ??? (in /usr/bin/python3.6) ==1547== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1547== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1547== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1547== by 0x509D47: ??? (in /usr/bin/python3.6) ==1547== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1547== ==1547== Conditional jump or move depends on uninitialised value(s) ==1547== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1547== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1547== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1547== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1547== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1547== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==1547== by 0x551B80: ??? (in /usr/bin/python3.6) ==1547== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1547== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1547== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1547== by 0x509D47: ??? (in /usr/bin/python3.6) ==1547== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1547== ==1547== ==1547== HEAP SUMMARY: ==1547== in use at exit: 2,764,995 bytes in 1,647 blocks ==1547== total heap usage: 36,370 allocs, 34,723 frees, 62,880,680 bytes allocated ==1547== ==1547== LEAK SUMMARY: ==1547== definitely lost: 0 bytes in 0 blocks ==1547== indirectly lost: 0 bytes in 0 blocks ==1547== possibly lost: 146,155 bytes in 87 blocks ==1547== still reachable: 2,618,840 bytes in 1,560 blocks ==1547== suppressed: 0 bytes in 0 blocks ==1547== Rerun with --leak-check=full to see details of leaked memory ==1547== ==1547== For counts of detected and suppressed errors, rerun with: -v ==1547== Use --track-origins=yes to see where uninitialised values come from ==1547== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11621 from 648) ================================================================================ 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.