!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_LiHuChen_2018_Ni__MO_913991514986_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 = -86.15448338641032 Forces: 1 -1.29121386e+00 -4.00531890e+00 -4.92211169e+00 2 -3.79903938e+00 3.66007347e+00 -2.26566128e+00 3 2.26003520e+00 -6.83304307e+00 -4.60067570e+00 4 -2.78690383e+00 3.34640940e+00 2.60619652e+00 5 2.12003781e+00 -6.78588082e+00 -5.69108580e-01 6 3.11341283e+00 1.53531700e+00 -3.00612536e+00 7 3.22833466e+00 -1.19861560e+01 -1.14348755e+01 8 -1.14850685e+01 -1.03843780e+01 -2.54870083e+00 9 -6.00297081e+00 -4.57816067e+00 -9.38074735e+00 10 6.55143643e-03 1.00445041e+01 -6.76830208e+00 11 -1.80400014e+00 -6.17867959e+00 7.17282277e+00 12 -4.66409794e+00 6.51573025e+00 2.75744555e+00 13 -1.86329693e+00 -4.77366075e+00 -2.05895681e+01 14 4.91723802e+00 3.64429619e+00 -2.90140305e+00 15 2.13939217e+01 8.00735364e-01 1.24745986e+00 16 -2.86304448e+00 1.59300661e+01 5.91434443e+00 17 -7.59264571e+00 -3.83983526e+00 -2.78093595e+00 18 1.83243932e+00 6.32007790e+00 4.25815151e+00 19 3.51975134e+00 -5.26368073e+00 3.85309346e+00 20 -2.15330168e+00 4.76898665e+00 3.66060837e+00 21 -7.46123680e+00 -6.61459441e+00 1.97559688e+00 22 1.05587440e+01 8.14030424e+00 9.65428540e+00 23 4.37310592e+00 -1.46921281e+00 3.98672529e+00 24 -9.50791566e-01 4.08186272e+00 3.08535092e+00 25 -5.14414599e+00 -4.53651616e+00 -8.85777582e-01 26 -1.44779137e+00 1.01757447e+01 -6.90458781e+00 27 2.79824494e+00 -1.36328905e+01 7.07430995e+00 28 -1.11085581e+01 8.55396524e+00 3.49784407e+00 29 -4.52138364e+00 -2.88224134e+00 5.01806947e+00 30 4.95496914e+00 4.49294997e+00 4.51005135e-01 31 7.15579691e+00 -5.00107654e+00 5.75157768e+00 32 4.70690744e+00 6.75430228e+00 7.59369355e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -86.15448338641032 Forces: 1 -1.29121386e+00 -4.00531890e+00 -4.92211169e+00 2 -3.79903938e+00 3.66007347e+00 -2.26566128e+00 3 2.26003520e+00 -6.83304307e+00 -4.60067570e+00 4 -2.78690383e+00 3.34640940e+00 2.60619652e+00 5 2.12003781e+00 -6.78588082e+00 -5.69108580e-01 6 3.11341283e+00 1.53531700e+00 -3.00612536e+00 7 3.22833466e+00 -1.19861560e+01 -1.14348755e+01 8 -1.14850685e+01 -1.03843780e+01 -2.54870083e+00 9 -6.00297081e+00 -4.57816067e+00 -9.38074735e+00 10 6.55143643e-03 1.00445041e+01 -6.76830208e+00 11 -1.80400014e+00 -6.17867959e+00 7.17282277e+00 12 -4.66409794e+00 6.51573025e+00 2.75744555e+00 13 -1.86329693e+00 -4.77366075e+00 -2.05895681e+01 14 4.91723802e+00 3.64429619e+00 -2.90140305e+00 15 2.13939217e+01 8.00735364e-01 1.24745986e+00 16 -2.86304448e+00 1.59300661e+01 5.91434443e+00 17 -7.59264571e+00 -3.83983526e+00 -2.78093595e+00 18 1.83243932e+00 6.32007790e+00 4.25815151e+00 19 3.51975134e+00 -5.26368073e+00 3.85309346e+00 20 -2.15330168e+00 4.76898665e+00 3.66060837e+00 21 -7.46123680e+00 -6.61459441e+00 1.97559688e+00 22 1.05587440e+01 8.14030424e+00 9.65428540e+00 23 4.37310592e+00 -1.46921281e+00 3.98672529e+00 24 -9.50791566e-01 4.08186272e+00 3.08535092e+00 25 -5.14414599e+00 -4.53651616e+00 -8.85777582e-01 26 -1.44779137e+00 1.01757447e+01 -6.90458781e+00 27 2.79824494e+00 -1.36328905e+01 7.07430995e+00 28 -1.11085581e+01 8.55396524e+00 3.49784407e+00 29 -4.52138364e+00 -2.88224134e+00 5.01806947e+00 30 4.95496914e+00 4.49294997e+00 4.51005135e-01 31 7.15579691e+00 -5.00107654e+00 5.75157768e+00 32 4.70690744e+00 6.75430228e+00 7.59369355e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1160== Memcheck, a memory error detector ==1160== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1160== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1160== Command: python runner2.py SNAP_LiHuChen_2018_Ni__MO_913991514986_000 ==1160== ==1160== Conditional jump or move depends on uninitialised value(s) ==1160== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1160== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1160== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1160== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1160== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1160== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1160== by 0x551B80: ??? (in /usr/bin/python3.6) ==1160== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1160== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1160== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1160== by 0x509D47: ??? (in /usr/bin/python3.6) ==1160== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1160== ==1160== Conditional jump or move depends on uninitialised value(s) ==1160== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1160== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1160== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1160== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1160== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1160== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1160== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1160== by 0x551B80: ??? (in /usr/bin/python3.6) ==1160== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1160== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1160== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1160== by 0x509D47: ??? (in /usr/bin/python3.6) ==1160== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1160== ==1160== Conditional jump or move depends on uninitialised value(s) ==1160== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1160== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1160== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1160== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1160== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1160== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1160== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1160== by 0x551B80: ??? (in /usr/bin/python3.6) ==1160== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1160== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1160== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1160== by 0x509D47: ??? (in /usr/bin/python3.6) ==1160== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1160== ==1160== Conditional jump or move depends on uninitialised value(s) ==1160== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1160== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1160== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1160== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1160== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1160== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1160== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1160== by 0x551B80: ??? (in /usr/bin/python3.6) ==1160== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1160== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1160== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1160== by 0x509D47: ??? (in /usr/bin/python3.6) ==1160== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1160== ==1160== Conditional jump or move depends on uninitialised value(s) ==1160== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1160== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1160== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1160== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1160== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1160== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==1160== by 0x551B80: ??? (in /usr/bin/python3.6) ==1160== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1160== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1160== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1160== by 0x509D47: ??? (in /usr/bin/python3.6) ==1160== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1160== ==1160== ==1160== HEAP SUMMARY: ==1160== in use at exit: 2,764,995 bytes in 1,647 blocks ==1160== total heap usage: 36,376 allocs, 34,729 frees, 61,962,961 bytes allocated ==1160== ==1160== LEAK SUMMARY: ==1160== definitely lost: 0 bytes in 0 blocks ==1160== indirectly lost: 0 bytes in 0 blocks ==1160== possibly lost: 146,155 bytes in 87 blocks ==1160== still reachable: 2,618,840 bytes in 1,560 blocks ==1160== suppressed: 0 bytes in 0 blocks ==1160== Rerun with --leak-check=full to see details of leaked memory ==1160== ==1160== For counts of detected and suppressed errors, rerun with: -v ==1160== Use --track-origins=yes to see where uninitialised values come from ==1160== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11624 from 650) ================================================================================ 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.