!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Cu__MO_931672895580_000 Supported species : Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -23.393550477471532 Forces: 1 -2.18354630e+00 -6.13079042e+00 -6.85501492e+00 2 -4.01350395e+00 6.18518048e+00 -3.21317246e+00 3 4.09287542e+00 -4.87195625e+00 -2.33661851e+00 4 -3.50112459e+00 5.86703866e+00 3.97481991e+00 5 3.11333612e+00 -8.57407918e+00 -2.07035156e+00 6 2.31700517e+00 2.83030518e+00 -2.77948448e+00 7 6.13159056e+00 -1.21661216e+01 -1.04359999e+01 8 -7.50649061e+00 -7.50544018e+00 -3.65338088e+00 9 -4.46717349e+00 -6.51797633e+00 -9.29305483e+00 10 -2.49144035e+00 1.04589325e+01 -1.05856642e+01 11 -5.67908319e+00 -5.11015985e+00 2.59419798e+00 12 -5.66248989e+00 6.87493333e+00 6.30958556e+00 13 -2.85477036e+00 -9.32150950e+00 -1.97663940e+01 14 4.42752750e+00 6.35999637e+00 -4.20073730e+00 15 1.75507618e+01 -7.42589998e+00 2.22658634e+00 16 1.96457717e+00 1.51847986e+01 7.03144339e+00 17 -1.27629556e+01 -8.39665861e+00 -4.02871662e+00 18 6.99240003e+00 9.64704459e+00 -1.38145549e+00 19 1.65684554e+00 -1.28132188e+01 5.40126749e+00 20 -5.49168108e+00 6.85151489e+00 7.53519505e+00 21 -9.14399009e+00 -7.18497672e+00 2.99589045e+00 22 1.08527719e+01 1.11901824e+01 8.02545000e+00 23 2.53112764e+00 -9.27524376e-01 4.77983380e+00 24 6.05041286e+00 7.22194870e+00 4.31732351e+00 25 -1.05974868e+01 -8.13475413e+00 -1.11609232e+01 26 -1.35462769e+00 1.13408961e+01 -7.97620178e+00 27 7.00564798e+00 -1.59308203e+01 1.12924690e+01 28 -1.23593510e+01 1.33921963e+01 8.40599441e+00 29 -4.11547500e+00 -5.31429157e+00 4.97038130e+00 30 5.78610983e+00 9.02896100e+00 4.60363192e+00 31 9.00648259e+00 -5.58978403e+00 5.90475646e+00 32 4.70571777e+00 9.48203273e+00 9.36834352e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = -23.393550477471532 Forces: 1 -2.18354630e+00 -6.13079042e+00 -6.85501492e+00 2 -4.01350395e+00 6.18518048e+00 -3.21317246e+00 3 4.09287542e+00 -4.87195625e+00 -2.33661851e+00 4 -3.50112459e+00 5.86703866e+00 3.97481991e+00 5 3.11333612e+00 -8.57407918e+00 -2.07035156e+00 6 2.31700517e+00 2.83030518e+00 -2.77948448e+00 7 6.13159056e+00 -1.21661216e+01 -1.04359999e+01 8 -7.50649061e+00 -7.50544018e+00 -3.65338088e+00 9 -4.46717349e+00 -6.51797633e+00 -9.29305483e+00 10 -2.49144035e+00 1.04589325e+01 -1.05856642e+01 11 -5.67908319e+00 -5.11015985e+00 2.59419798e+00 12 -5.66248989e+00 6.87493333e+00 6.30958556e+00 13 -2.85477036e+00 -9.32150950e+00 -1.97663940e+01 14 4.42752750e+00 6.35999637e+00 -4.20073730e+00 15 1.75507618e+01 -7.42589998e+00 2.22658634e+00 16 1.96457717e+00 1.51847986e+01 7.03144339e+00 17 -1.27629556e+01 -8.39665861e+00 -4.02871662e+00 18 6.99240003e+00 9.64704459e+00 -1.38145549e+00 19 1.65684554e+00 -1.28132188e+01 5.40126749e+00 20 -5.49168108e+00 6.85151489e+00 7.53519505e+00 21 -9.14399009e+00 -7.18497672e+00 2.99589045e+00 22 1.08527719e+01 1.11901824e+01 8.02545000e+00 23 2.53112764e+00 -9.27524376e-01 4.77983380e+00 24 6.05041286e+00 7.22194870e+00 4.31732351e+00 25 -1.05974868e+01 -8.13475413e+00 -1.11609232e+01 26 -1.35462769e+00 1.13408961e+01 -7.97620178e+00 27 7.00564798e+00 -1.59308203e+01 1.12924690e+01 28 -1.23593510e+01 1.33921963e+01 8.40599441e+00 29 -4.11547500e+00 -5.31429157e+00 4.97038130e+00 30 5.78610983e+00 9.02896100e+00 4.60363192e+00 31 9.00648259e+00 -5.58978403e+00 5.90475646e+00 32 4.70571777e+00 9.48203273e+00 9.36834352e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1262== Memcheck, a memory error detector ==1262== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1262== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==1262== Command: python runner2.py SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 ==1262== ==1262== Conditional jump or move depends on uninitialised value(s) ==1262== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==1262== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1262== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1262== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1262== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1262== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1262== by 0x551B80: ??? (in /usr/bin/python3.6) ==1262== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1262== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1262== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1262== by 0x509D47: ??? (in /usr/bin/python3.6) ==1262== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1262== ==1262== Conditional jump or move depends on uninitialised value(s) ==1262== at 0x4E63408: internal_utf8_loop (loop.c:298) ==1262== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==1262== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1262== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1262== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1262== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1262== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1262== by 0x551B80: ??? (in /usr/bin/python3.6) ==1262== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1262== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1262== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1262== by 0x509D47: ??? (in /usr/bin/python3.6) ==1262== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1262== ==1262== Conditional jump or move depends on uninitialised value(s) ==1262== at 0x4E63411: internal_utf8_loop (loop.c:303) ==1262== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==1262== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1262== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1262== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1262== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1262== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1262== by 0x551B80: ??? (in /usr/bin/python3.6) ==1262== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1262== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1262== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1262== by 0x509D47: ??? (in /usr/bin/python3.6) ==1262== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1262== ==1262== Conditional jump or move depends on uninitialised value(s) ==1262== at 0x4E63458: internal_utf8_loop (loop.c:298) ==1262== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==1262== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==1262== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1262== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1262== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==1262== by 0x5BA640: ??? (in /usr/bin/python3.6) ==1262== by 0x551B80: ??? (in /usr/bin/python3.6) ==1262== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1262== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1262== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1262== by 0x509D47: ??? (in /usr/bin/python3.6) ==1262== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1262== ==1262== Conditional jump or move depends on uninitialised value(s) ==1262== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==1262== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==1262== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==1262== by 0x547A3F: ??? (in /usr/bin/python3.6) ==1262== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==1262== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==1262== by 0x551B80: ??? (in /usr/bin/python3.6) ==1262== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==1262== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==1262== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==1262== by 0x509D47: ??? (in /usr/bin/python3.6) ==1262== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==1262== ==1262== ==1262== HEAP SUMMARY: ==1262== in use at exit: 2,764,995 bytes in 1,647 blocks ==1262== total heap usage: 36,370 allocs, 34,723 frees, 62,880,674 bytes allocated ==1262== ==1262== LEAK SUMMARY: ==1262== definitely lost: 0 bytes in 0 blocks ==1262== indirectly lost: 0 bytes in 0 blocks ==1262== possibly lost: 146,155 bytes in 87 blocks ==1262== still reachable: 2,618,840 bytes in 1,560 blocks ==1262== suppressed: 0 bytes in 0 blocks ==1262== Rerun with --leak-check=full to see details of leaked memory ==1262== ==1262== For counts of detected and suppressed errors, rerun with: -v ==1262== Use --track-origins=yes to see where uninitialised values come from ==1262== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11617 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.