!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2019quadratic_Mo__MO_692442138123_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 = -575.245164256902 Forces: 1 1.49343712e+01 1.93392450e+01 1.81733649e+01 2 3.38343865e+01 -5.29177819e+00 8.87716299e+01 3 5.04796309e+01 1.15289488e+02 -1.06662632e+01 4 1.06514646e+02 5.32548120e+01 4.43447061e+01 5 -4.54578576e+01 1.21277741e+02 9.78003384e+01 6 -7.57009673e+01 5.19762461e+01 8.81703991e+01 7 -1.34781987e+02 1.53300372e+02 1.17219957e+02 8 4.93443705e+01 -1.86200608e+01 -4.07850580e+01 9 9.65391401e+01 3.84734392e+01 1.21088555e+02 10 -3.78367789e+00 -2.69394290e+02 1.92618849e+02 11 6.22266069e+01 1.35290700e+02 4.48081819e+01 12 1.34228383e+02 -1.47420069e+02 -1.81392376e+01 13 -1.22081310e+02 4.62825501e+01 2.53530541e+02 14 7.02055879e+00 -4.12430375e+01 -3.68920882e+01 15 -1.89844575e+02 5.04828075e+01 6.43464287e+01 16 3.48778761e+01 -2.41526708e+02 -8.71907647e+01 17 8.86281966e+01 7.53109024e+01 3.66926328e+00 18 1.10727550e+01 -2.72661925e+01 1.42767147e+01 19 4.87512247e+00 9.99527613e+01 -7.75220807e+01 20 6.17473550e+01 -2.00622545e+01 -6.80958352e+01 21 9.34354599e+01 1.88643155e+02 -9.60692254e+01 22 -2.37604572e+02 2.06426917e+00 -1.14038374e+02 23 -2.74075771e+01 2.99661750e+01 -2.78210161e+01 24 -3.19776746e+01 9.98260984e+00 -7.63537268e+01 25 1.15846554e+02 -4.86784544e+01 4.92662163e+01 26 2.62378080e+01 -1.48383498e+02 9.11807431e+01 27 6.72877405e+01 5.97938793e+01 -2.73362913e+02 28 7.57583301e+01 -4.20573130e+01 -1.15309788e+02 29 -1.33946630e+01 9.26755178e+00 -3.82691074e+00 30 -1.33205393e+02 -1.52204846e+02 8.04761459e+01 31 -9.75985091e+01 4.08525617e+01 -1.11952899e+02 32 -2.20505280e+01 -1.38652766e+02 -2.11715854e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mo (Configuration in file "config-T-Mo.xyz") ----------------------------------------------------------------------------------------------------- Energy = -575.245164256902 Forces: 1 1.49343712e+01 1.93392450e+01 1.81733649e+01 2 3.38343865e+01 -5.29177819e+00 8.87716299e+01 3 5.04796309e+01 1.15289488e+02 -1.06662632e+01 4 1.06514646e+02 5.32548120e+01 4.43447061e+01 5 -4.54578576e+01 1.21277741e+02 9.78003384e+01 6 -7.57009673e+01 5.19762461e+01 8.81703991e+01 7 -1.34781987e+02 1.53300372e+02 1.17219957e+02 8 4.93443705e+01 -1.86200608e+01 -4.07850580e+01 9 9.65391401e+01 3.84734392e+01 1.21088555e+02 10 -3.78367789e+00 -2.69394290e+02 1.92618849e+02 11 6.22266069e+01 1.35290700e+02 4.48081819e+01 12 1.34228383e+02 -1.47420069e+02 -1.81392376e+01 13 -1.22081310e+02 4.62825501e+01 2.53530541e+02 14 7.02055879e+00 -4.12430375e+01 -3.68920882e+01 15 -1.89844575e+02 5.04828075e+01 6.43464287e+01 16 3.48778761e+01 -2.41526708e+02 -8.71907647e+01 17 8.86281966e+01 7.53109024e+01 3.66926328e+00 18 1.10727550e+01 -2.72661925e+01 1.42767147e+01 19 4.87512247e+00 9.99527613e+01 -7.75220807e+01 20 6.17473550e+01 -2.00622545e+01 -6.80958352e+01 21 9.34354599e+01 1.88643155e+02 -9.60692254e+01 22 -2.37604572e+02 2.06426917e+00 -1.14038374e+02 23 -2.74075771e+01 2.99661750e+01 -2.78210161e+01 24 -3.19776746e+01 9.98260984e+00 -7.63537268e+01 25 1.15846554e+02 -4.86784544e+01 4.92662163e+01 26 2.62378080e+01 -1.48383498e+02 9.11807431e+01 27 6.72877405e+01 5.97938793e+01 -2.73362913e+02 28 7.57583301e+01 -4.20573130e+01 -1.15309788e+02 29 -1.33946630e+01 9.26755178e+00 -3.82691074e+00 30 -1.33205393e+02 -1.52204846e+02 8.04761459e+01 31 -9.75985091e+01 4.08525617e+01 -1.11952899e+02 32 -2.20505280e+01 -1.38652766e+02 -2.11715854e+02 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1776== Memcheck, a memory error detector ==1776== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1776== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1776== Command: python runner2.py SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 ==1776== ==1776== Conditional jump or move depends on uninitialised value(s) ==1776== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1776== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1776== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1776== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1776== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1776== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1776== by 0x551B80: ??? (in /usr/bin/python3.6) ==1776== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1776== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1776== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1776== by 0x509D47: ??? (in /usr/bin/python3.6) ==1776== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1776== ==1776== Conditional jump or move depends on uninitialised value(s) ==1776== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1776== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1776== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1776== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1776== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1776== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1776== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1776== by 0x551B80: ??? (in /usr/bin/python3.6) ==1776== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1776== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1776== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1776== by 0x509D47: ??? (in /usr/bin/python3.6) ==1776== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1776== ==1776== Conditional jump or move depends on uninitialised value(s) ==1776== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1776== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1776== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1776== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1776== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1776== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1776== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1776== by 0x551B80: ??? (in /usr/bin/python3.6) ==1776== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1776== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1776== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1776== by 0x509D47: ??? (in /usr/bin/python3.6) ==1776== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1776== ==1776== Conditional jump or move depends on uninitialised value(s) ==1776== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1776== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1776== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1776== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1776== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1776== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1776== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1776== by 0x551B80: ??? (in /usr/bin/python3.6) ==1776== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1776== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1776== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1776== by 0x509D47: ??? (in /usr/bin/python3.6) ==1776== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1776== ==1776== Conditional jump or move depends on uninitialised value(s) ==1776== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1776== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1776== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1776== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1776== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1776== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==1776== by 0x551B80: ??? (in /usr/bin/python3.6) ==1776== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1776== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1776== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1776== by 0x509D47: ??? (in /usr/bin/python3.6) ==1776== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1776== ==1776== ==1776== HEAP SUMMARY: ==1776== in use at exit: 2,764,995 bytes in 1,647 blocks ==1776== total heap usage: 36,370 allocs, 34,723 frees, 62,124,483 bytes allocated ==1776== ==1776== LEAK SUMMARY: ==1776== definitely lost: 0 bytes in 0 blocks ==1776== indirectly lost: 0 bytes in 0 blocks ==1776== possibly lost: 146,155 bytes in 87 blocks ==1776== still reachable: 2,618,840 bytes in 1,560 blocks ==1776== suppressed: 0 bytes in 0 blocks ==1776== Rerun with --leak-check=full to see details of leaked memory ==1776== ==1776== For counts of detected and suppressed errors, rerun with: -v ==1776== Use --track-origins=yes to see where uninitialised values come from ==1776== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11575 from 653) ================================================================================ 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.