!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 Supported species : Ge random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ge (Configuration in file "config-F-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = -69.56246237397659 Forces: 1 -3.23728686e+01 -1.05551413e+01 -3.62294006e+01 2 4.26262099e+01 8.06163052e+01 -8.11185877e+01 3 9.34958554e+01 -7.16378568e+01 7.82453799e+01 4 -8.23293588e+01 9.13602705e+01 3.33464949e+01 5 3.27770841e+01 3.92743012e+00 9.69642458e-01 6 -1.96670431e+01 4.65543471e+01 4.06967134e+01 7 1.92711964e+01 -2.48993599e+01 -7.50251407e+01 8 -2.84618929e+02 2.08342425e+02 2.02649617e+02 9 7.74401689e+00 -2.33138896e+01 2.76532873e+00 10 -9.08013577e+01 9.02668010e+01 -1.25249601e+02 11 2.12293292e+02 -2.61161301e+02 2.69055547e+02 12 -3.30881033e+01 1.69825920e+01 -1.43409794e+01 13 5.62617325e+01 -1.37786136e+02 -1.51882912e+02 14 -2.09892948e+01 -4.61824915e+01 3.06776715e+01 15 1.37464269e+02 -9.06965935e+01 -7.76213672e+00 16 2.07045496e+01 1.29098567e+02 1.28861094e+02 17 -4.42059824e+01 -6.65729310e+00 -3.46424486e+01 18 1.37339070e+02 2.07409957e+02 -1.95202125e+02 19 5.42393501e+01 -3.41539886e+01 1.84729401e+01 20 1.95586186e+01 4.93657584e+01 2.01225620e+01 21 -3.78534143e+01 -4.51549731e+01 1.53396767e+01 22 6.39290247e+01 8.68235561e+01 2.56411690e+01 23 -2.84094390e+01 3.82470824e+01 -3.63984850e+01 24 3.17293517e+01 5.01854611e+00 4.41389018e+01 25 -9.41501441e+01 -6.54722359e+01 -3.65206606e+01 26 9.53079025e+01 7.13856823e+01 -6.75678862e+01 27 -2.87723772e+01 -8.34908052e+01 9.81480510e+01 28 -2.20740078e+01 1.61018876e+01 9.78811337e+00 29 -3.12005062e+02 -3.19747920e+02 -2.22361424e+02 30 3.78947638e+01 4.18999535e+01 6.58186008e+00 31 2.66163172e+01 -4.27902719e+01 7.38710104e-01 32 4.20847769e+01 8.02990969e+01 5.80623142e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ge (Configuration in file "config-T-Ge.xyz") ----------------------------------------------------------------------------------------------------- Energy = -69.56246237397659 Forces: 1 -3.23728686e+01 -1.05551413e+01 -3.62294006e+01 2 4.26262099e+01 8.06163052e+01 -8.11185877e+01 3 9.34958554e+01 -7.16378568e+01 7.82453799e+01 4 -8.23293588e+01 9.13602705e+01 3.33464949e+01 5 3.27770841e+01 3.92743012e+00 9.69642458e-01 6 -1.96670431e+01 4.65543471e+01 4.06967134e+01 7 1.92711964e+01 -2.48993599e+01 -7.50251407e+01 8 -2.84618929e+02 2.08342425e+02 2.02649617e+02 9 7.74401689e+00 -2.33138896e+01 2.76532873e+00 10 -9.08013577e+01 9.02668010e+01 -1.25249601e+02 11 2.12293292e+02 -2.61161301e+02 2.69055547e+02 12 -3.30881033e+01 1.69825920e+01 -1.43409794e+01 13 5.62617325e+01 -1.37786136e+02 -1.51882912e+02 14 -2.09892948e+01 -4.61824915e+01 3.06776715e+01 15 1.37464269e+02 -9.06965935e+01 -7.76213672e+00 16 2.07045496e+01 1.29098567e+02 1.28861094e+02 17 -4.42059824e+01 -6.65729310e+00 -3.46424486e+01 18 1.37339070e+02 2.07409957e+02 -1.95202125e+02 19 5.42393501e+01 -3.41539886e+01 1.84729401e+01 20 1.95586186e+01 4.93657584e+01 2.01225620e+01 21 -3.78534143e+01 -4.51549731e+01 1.53396767e+01 22 6.39290247e+01 8.68235561e+01 2.56411690e+01 23 -2.84094390e+01 3.82470824e+01 -3.63984850e+01 24 3.17293517e+01 5.01854611e+00 4.41389018e+01 25 -9.41501441e+01 -6.54722359e+01 -3.65206606e+01 26 9.53079025e+01 7.13856823e+01 -6.75678862e+01 27 -2.87723772e+01 -8.34908052e+01 9.81480510e+01 28 -2.20740078e+01 1.61018876e+01 9.78811337e+00 29 -3.12005062e+02 -3.19747920e+02 -2.22361424e+02 30 3.78947638e+01 4.18999535e+01 6.58186008e+00 31 2.66163172e+01 -4.27902719e+01 7.38710104e-01 32 4.20847769e+01 8.02990969e+01 5.80623142e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==19406== Memcheck, a memory error detector ==19406== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==19406== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==19406== Command: python runner2.py SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==19406== ==19406== Conditional jump or move depends on uninitialised value(s) ==19406== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==19406== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==19406== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==19406== by 0x547A3F: ??? (in /usr/bin/python3.6) ==19406== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==19406== by 0x5BA640: ??? (in /usr/bin/python3.6) ==19406== by 0x551B80: ??? (in /usr/bin/python3.6) ==19406== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==19406== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==19406== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==19406== by 0x509D47: ??? (in /usr/bin/python3.6) ==19406== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==19406== ==19406== Conditional jump or move depends on uninitialised value(s) ==19406== at 0x4E63408: internal_utf8_loop (loop.c:298) ==19406== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==19406== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==19406== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==19406== by 0x547A3F: ??? (in /usr/bin/python3.6) ==19406== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==19406== by 0x5BA640: ??? (in /usr/bin/python3.6) ==19406== by 0x551B80: ??? (in /usr/bin/python3.6) ==19406== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==19406== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==19406== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==19406== by 0x509D47: ??? (in /usr/bin/python3.6) ==19406== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==19406== ==19406== Conditional jump or move depends on uninitialised value(s) ==19406== at 0x4E63411: internal_utf8_loop (loop.c:303) ==19406== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==19406== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==19406== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==19406== by 0x547A3F: ??? (in /usr/bin/python3.6) ==19406== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==19406== by 0x5BA640: ??? (in /usr/bin/python3.6) ==19406== by 0x551B80: ??? (in /usr/bin/python3.6) ==19406== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==19406== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==19406== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==19406== by 0x509D47: ??? (in /usr/bin/python3.6) ==19406== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==19406== ==19406== Conditional jump or move depends on uninitialised value(s) ==19406== at 0x4E63458: internal_utf8_loop (loop.c:298) ==19406== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==19406== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==19406== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==19406== by 0x547A3F: ??? (in /usr/bin/python3.6) ==19406== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==19406== by 0x5BA640: ??? (in /usr/bin/python3.6) ==19406== by 0x551B80: ??? (in /usr/bin/python3.6) ==19406== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==19406== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==19406== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==19406== by 0x509D47: ??? (in /usr/bin/python3.6) ==19406== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==19406== ==19406== Conditional jump or move depends on uninitialised value(s) ==19406== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==19406== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==19406== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==19406== by 0x547A3F: ??? (in /usr/bin/python3.6) ==19406== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==19406== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==19406== by 0x551B80: ??? (in /usr/bin/python3.6) ==19406== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==19406== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==19406== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==19406== by 0x509D47: ??? (in /usr/bin/python3.6) ==19406== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==19406== ==19406== ==19406== HEAP SUMMARY: ==19406== in use at exit: 2,725,642 bytes in 1,595 blocks ==19406== total heap usage: 35,412 allocs, 33,817 frees, 62,960,014 bytes allocated ==19406== ==19406== LEAK SUMMARY: ==19406== definitely lost: 0 bytes in 0 blocks ==19406== indirectly lost: 0 bytes in 0 blocks ==19406== possibly lost: 143,897 bytes in 85 blocks ==19406== still reachable: 2,581,745 bytes in 1,510 blocks ==19406== suppressed: 0 bytes in 0 blocks ==19406== Rerun with --leak-check=full to see details of leaked memory ==19406== ==19406== For counts of detected and suppressed errors, rerun with: -v ==19406== Use --track-origins=yes to see where uninitialised values come from ==19406== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 15612 from 647) ================================================================================ 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.