!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 Supported species : Al Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 97.21908134317825 Forces: 1 -5.58966704e+00 -1.04817941e+01 -1.11343262e+01 2 -5.32504680e+00 6.85589984e+00 -9.96877996e+00 3 6.03048692e+00 -8.00083596e+00 -1.99059784e+00 4 -8.13994485e+00 7.30387795e+00 5.53614888e+00 5 -1.00906108e+00 -1.75314086e+01 -5.55833992e+00 6 1.07237913e+01 6.08857525e+00 -1.16281403e+01 7 1.05321703e+01 -3.21462558e+01 -2.31956564e+01 8 -1.71689076e+01 -1.27533518e+01 -1.57791151e+00 9 -9.52333758e+00 -1.52957497e+01 -2.43264305e+01 10 -2.31346495e+00 2.15247197e+01 -2.33986341e+01 11 -8.78004657e+00 -1.62155603e+01 8.34011218e+00 12 -1.61971825e+01 1.91435734e+01 1.41080085e+01 13 -6.79467205e+00 -1.48719950e+01 -4.57595206e+01 14 1.02438718e+01 1.25352882e+01 -9.52865001e+00 15 4.04217017e+01 -1.15639583e+01 5.03939522e+00 16 4.04599078e+00 3.48987182e+01 1.34699889e+01 17 -2.22767232e+01 -1.51686582e+01 -6.72969523e+00 18 1.54152458e+01 1.97330032e+01 -1.84414168e+01 19 7.13791933e+00 -2.48314374e+01 1.55327535e+01 20 -1.76405505e+01 8.37350213e+00 1.99151487e+01 21 -1.40182501e+01 -1.27682675e+01 7.22232650e+00 22 2.38069932e+01 2.32661934e+01 2.36032223e+01 23 5.97254819e+00 -2.88166027e+00 8.13735539e+00 24 6.47648894e+00 5.66468460e+00 9.62778656e+00 25 -1.70277784e+01 -5.00082679e+00 -5.59052740e+00 26 -6.52988576e+00 2.42940034e+01 -1.05500840e+01 27 1.36136226e+01 -3.29874103e+01 1.79907446e+01 28 -2.98697298e+01 2.66836963e+01 9.07868630e+00 29 -8.17315653e+00 -1.24755271e+01 1.07844385e+01 30 1.31658412e+01 1.92769661e+01 9.59874027e+00 31 1.83934102e+01 -7.90597193e+00 1.29347249e+01 32 1.03973230e+01 1.72379674e+01 1.84591296e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 97.21908134317825 Forces: 1 -5.58966704e+00 -1.04817941e+01 -1.11343262e+01 2 -5.32504680e+00 6.85589984e+00 -9.96877996e+00 3 6.03048692e+00 -8.00083596e+00 -1.99059784e+00 4 -8.13994485e+00 7.30387795e+00 5.53614888e+00 5 -1.00906108e+00 -1.75314086e+01 -5.55833992e+00 6 1.07237913e+01 6.08857525e+00 -1.16281403e+01 7 1.05321703e+01 -3.21462558e+01 -2.31956564e+01 8 -1.71689076e+01 -1.27533518e+01 -1.57791151e+00 9 -9.52333758e+00 -1.52957497e+01 -2.43264305e+01 10 -2.31346495e+00 2.15247197e+01 -2.33986341e+01 11 -8.78004657e+00 -1.62155603e+01 8.34011218e+00 12 -1.61971825e+01 1.91435734e+01 1.41080085e+01 13 -6.79467205e+00 -1.48719950e+01 -4.57595206e+01 14 1.02438718e+01 1.25352882e+01 -9.52865001e+00 15 4.04217017e+01 -1.15639583e+01 5.03939522e+00 16 4.04599078e+00 3.48987182e+01 1.34699889e+01 17 -2.22767232e+01 -1.51686582e+01 -6.72969523e+00 18 1.54152458e+01 1.97330032e+01 -1.84414168e+01 19 7.13791933e+00 -2.48314374e+01 1.55327535e+01 20 -1.76405505e+01 8.37350213e+00 1.99151487e+01 21 -1.40182501e+01 -1.27682675e+01 7.22232650e+00 22 2.38069932e+01 2.32661934e+01 2.36032223e+01 23 5.97254819e+00 -2.88166027e+00 8.13735539e+00 24 6.47648894e+00 5.66468460e+00 9.62778656e+00 25 -1.70277784e+01 -5.00082679e+00 -5.59052740e+00 26 -6.52988576e+00 2.42940034e+01 -1.05500840e+01 27 1.36136226e+01 -3.29874103e+01 1.79907446e+01 28 -2.98697298e+01 2.66836963e+01 9.07868630e+00 29 -8.17315653e+00 -1.24755271e+01 1.07844385e+01 30 1.31658412e+01 1.92769661e+01 9.59874027e+00 31 1.83934102e+01 -7.90597193e+00 1.29347249e+01 32 1.03973230e+01 1.72379674e+01 1.84591296e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 39.32618243050111 Forces: 1 -4.31589218e+00 -1.05857742e+01 -4.04876777e+00 2 1.75233477e+01 -4.23828594e+00 -2.15254477e+01 3 -2.70621280e+01 -2.97082948e+01 -1.57083560e+01 4 -2.20072953e+01 -4.75620035e+00 1.91176616e+01 5 -1.75559946e+00 -1.66336302e+01 -2.74871216e+01 6 8.74903437e+00 -2.49720102e+01 -3.11651408e+01 7 1.28872895e+01 -8.99356149e+00 6.89114553e+00 8 4.90655804e+00 2.96788901e+01 6.43584318e+00 9 -1.44325214e+01 1.37946121e+01 -1.49847192e+01 10 -1.46661288e+01 1.47563306e+01 -1.91989605e+01 11 6.70608408e+00 -6.03033717e+00 7.25257850e+00 12 -9.99104177e+00 8.73224412e+00 2.57937018e+00 13 1.12073289e+00 -1.01891126e+01 -1.62857049e+01 14 6.33450437e+00 1.35524873e+01 -9.07114200e+00 15 5.92501687e+00 1.89942856e+01 2.77273359e+01 16 1.66604698e+01 1.11518915e+01 2.19396632e+01 17 -1.07374500e+01 -4.49346681e+01 -2.86238805e+01 18 9.56328092e+00 1.09852084e+01 6.10576563e+00 19 -1.59058547e+00 -4.17940450e+00 4.32590535e+00 20 -7.85625954e+00 2.94938910e+01 3.86662519e+01 21 2.27505399e+01 -7.22975686e+00 2.48246706e+01 22 1.89069641e+01 -1.30309889e+01 6.58859927e-02 23 7.29683339e-02 -3.87689220e-01 5.28178683e-02 24 -5.58320217e+00 -7.51870399e+00 7.59187661e+00 25 -1.28634079e+01 5.76265388e+00 -6.43334899e+00 26 7.25629077e+00 3.91968941e+00 -7.74487189e+00 27 9.23993767e+00 3.13858920e+00 1.21328472e+01 28 -9.76231218e+00 4.45598589e+00 9.02514655e+00 29 -2.52849495e+01 2.05182192e+00 -4.21144535e+00 30 1.96248688e+01 1.35419015e+01 -1.49189575e+01 31 1.18674227e+01 -3.17151542e+00 1.20356434e+01 32 -1.21865372e+01 1.25494514e+01 1.46374554e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 39.32618243050111 Forces: 1 -4.31589218e+00 -1.05857742e+01 -4.04876777e+00 2 1.75233477e+01 -4.23828594e+00 -2.15254477e+01 3 -2.70621280e+01 -2.97082948e+01 -1.57083560e+01 4 -2.20072953e+01 -4.75620035e+00 1.91176616e+01 5 -1.75559946e+00 -1.66336302e+01 -2.74871216e+01 6 8.74903437e+00 -2.49720102e+01 -3.11651408e+01 7 1.28872895e+01 -8.99356149e+00 6.89114553e+00 8 4.90655804e+00 2.96788901e+01 6.43584318e+00 9 -1.44325214e+01 1.37946121e+01 -1.49847192e+01 10 -1.46661288e+01 1.47563306e+01 -1.91989605e+01 11 6.70608408e+00 -6.03033717e+00 7.25257850e+00 12 -9.99104177e+00 8.73224412e+00 2.57937018e+00 13 1.12073289e+00 -1.01891126e+01 -1.62857049e+01 14 6.33450437e+00 1.35524873e+01 -9.07114200e+00 15 5.92501687e+00 1.89942856e+01 2.77273359e+01 16 1.66604698e+01 1.11518915e+01 2.19396632e+01 17 -1.07374500e+01 -4.49346681e+01 -2.86238805e+01 18 9.56328092e+00 1.09852084e+01 6.10576563e+00 19 -1.59058547e+00 -4.17940450e+00 4.32590535e+00 20 -7.85625954e+00 2.94938910e+01 3.86662519e+01 21 2.27505399e+01 -7.22975686e+00 2.48246706e+01 22 1.89069641e+01 -1.30309889e+01 6.58859927e-02 23 7.29683339e-02 -3.87689220e-01 5.28178683e-02 24 -5.58320217e+00 -7.51870399e+00 7.59187661e+00 25 -1.28634079e+01 5.76265388e+00 -6.43334899e+00 26 7.25629077e+00 3.91968941e+00 -7.74487189e+00 27 9.23993767e+00 3.13858920e+00 1.21328472e+01 28 -9.76231218e+00 4.45598589e+00 9.02514655e+00 29 -2.52849495e+01 2.05182192e+00 -4.21144535e+00 30 1.96248688e+01 1.35419015e+01 -1.49189575e+01 31 1.18674227e+01 -3.17151542e+00 1.20356434e+01 32 -1.21865372e+01 1.25494514e+01 1.46374554e+01 MIXED STRUCTURE (pbc=False)-- Species = Al Cu (Configuration in file "config-F-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 72.05169153588166 Forces: 1 -7.88137867e+00 -7.13360810e+00 -1.28990100e+01 2 -1.05817819e+01 -8.79890313e+00 -3.09840723e+01 3 1.22002981e+01 -3.72160325e+01 -1.85359868e+01 4 -3.71564052e+01 2.22447116e+01 -1.05029615e+01 5 5.07664671e+00 -1.04974033e+01 -1.16202500e+01 6 9.21319387e+00 6.59961719e-01 -6.95227408e+00 7 7.64257245e+00 -7.81556687e+00 -7.83964363e-01 8 2.85463564e+01 -1.15018073e+00 -5.03423793e-01 9 -1.59810023e+01 2.20951408e+00 -9.72339540e+00 10 5.28135214e+00 7.57253060e+00 -1.05080530e+01 11 -8.52061189e+00 1.32706510e+01 -5.52649541e+00 12 -1.07560695e+01 6.45185778e+00 6.43786870e+00 13 9.52205763e+00 1.55149292e+01 -1.53824895e+01 14 1.57356384e+01 4.19559281e+00 -1.49766154e+01 15 9.39070716e+00 -1.03657284e+01 -9.10876813e+00 16 -1.08562699e+01 1.06037603e+01 9.05361064e+00 17 -3.37720284e+01 -2.15577629e+01 2.17436223e+01 18 -8.04187754e-01 1.79120108e+01 2.66993048e+01 19 6.05890216e+00 -9.68321599e+00 1.54926514e+01 20 -1.58747039e+01 -1.70808327e+01 1.92919846e+01 21 1.78920604e+01 -3.01333366e+01 5.04369173e+00 22 2.66338774e+01 1.75137467e+01 -2.80778638e+01 23 1.37771240e+01 -2.23727974e+01 1.48308546e+01 24 -2.60389618e+01 8.73974420e+00 3.06706246e+01 25 -1.42827908e+01 1.17815995e+01 -1.51282246e+01 26 -8.59779603e+00 2.00627743e+01 6.12221599e+00 27 1.60780146e+01 6.99358186e+00 1.03630682e+01 28 -5.04570784e+00 5.09457063e+00 3.98179530e+00 29 1.11931780e+01 -7.31592776e+00 1.15793844e+01 30 4.53861012e+00 1.58481196e+01 5.91576079e+00 31 1.78869637e+00 -5.39816129e-01 6.66818459e+00 32 5.58041008e+00 4.99145595e+00 7.31922517e+00 MIXED STRUCTURE (pbc=True)-- Species = Al Cu (Configuration in file "config-T-AlCu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 110.95738797902416 Forces: 1 -1.34848310e+01 2.75419106e+00 -1.25079570e+01 2 -8.31227878e+00 -1.72309932e+01 -1.19522955e+01 3 1.98971475e+01 -1.75492153e+01 -1.25827562e+01 4 -3.03476637e+01 2.52389795e+01 -1.05254051e+01 5 8.84204626e+00 3.44805535e+00 -5.84260062e+00 6 7.34267044e+00 6.37484056e-01 -2.31806268e+00 7 -4.61748578e+00 2.56847757e+00 4.26644917e-01 8 2.86462406e+01 -1.49929825e+00 -7.91998028e-01 9 -1.24187642e+01 3.72544516e+00 -3.27599089e+00 10 3.98350403e+00 -1.50205828e+01 -4.66274993e+00 11 -8.71579889e+00 1.33463552e+01 -5.61046327e+00 12 -6.98586037e+00 -1.41051642e+01 4.74468493e-01 13 1.85918848e+01 1.61955487e+01 -3.10396391e+00 14 1.48295918e+01 -1.75206510e+00 -1.79011601e+01 15 1.90309073e+00 -1.14524554e+01 -6.72850105e+00 16 -9.58011946e+00 -4.69643905e-01 8.82482264e+00 17 -2.52216067e+01 -1.28473233e+01 2.73565981e+01 18 -1.17663912e+00 1.74285173e+01 2.69045707e+01 19 4.38264485e-01 3.83812557e+00 7.93197784e+00 20 -1.36188595e+01 -1.65290323e+01 1.11624561e+01 21 1.84005580e+01 -2.24329344e+01 7.10822094e+00 22 1.86918654e+01 1.67232698e+01 -2.79616022e+01 23 9.85983539e+00 -2.25538231e+01 1.47346827e+01 24 -2.60906031e+01 9.28427035e+00 2.27894451e+01 25 -4.97685963e+00 1.08098632e+01 -1.65336870e+01 26 -8.84941547e+00 1.14881393e+01 6.01820855e+00 27 9.88445298e+00 1.24562332e+01 -1.81506187e+01 28 2.74434006e+00 1.02261973e+01 6.71675197e-01 29 1.13966239e+01 -6.99364600e+00 1.17564567e+01 30 -3.40451100e+00 1.07192241e+01 1.04530143e+01 31 -1.39990206e+01 -4.29917474e+00 5.96793274e+00 32 1.63482010e+01 -6.15302468e+00 -2.13136261e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==86013== Memcheck, a memory error detector ==86013== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==86013== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==86013== Command: python runner2.py EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 ==86013== ==86013== Conditional jump or move depends on uninitialised value(s) ==86013== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==86013== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==86013== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==86013== by 0x547A3F: ??? (in /usr/bin/python3.6) ==86013== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==86013== by 0x5BA640: ??? (in /usr/bin/python3.6) ==86013== by 0x551B80: ??? (in /usr/bin/python3.6) ==86013== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==86013== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==86013== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==86013== by 0x509D47: ??? (in /usr/bin/python3.6) ==86013== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==86013== ==86013== Conditional jump or move depends on uninitialised value(s) ==86013== at 0x4E63408: internal_utf8_loop (loop.c:298) ==86013== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==86013== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==86013== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==86013== by 0x547A3F: ??? (in /usr/bin/python3.6) ==86013== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==86013== by 0x5BA640: ??? (in /usr/bin/python3.6) ==86013== by 0x551B80: ??? (in /usr/bin/python3.6) ==86013== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==86013== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==86013== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==86013== by 0x509D47: ??? (in /usr/bin/python3.6) ==86013== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==86013== ==86013== Conditional jump or move depends on uninitialised value(s) ==86013== at 0x4E63411: internal_utf8_loop (loop.c:303) ==86013== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==86013== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==86013== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==86013== by 0x547A3F: ??? (in /usr/bin/python3.6) ==86013== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==86013== by 0x5BA640: ??? (in /usr/bin/python3.6) ==86013== by 0x551B80: ??? (in /usr/bin/python3.6) ==86013== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==86013== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==86013== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==86013== by 0x509D47: ??? (in /usr/bin/python3.6) ==86013== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==86013== ==86013== Conditional jump or move depends on uninitialised value(s) ==86013== at 0x4E63458: internal_utf8_loop (loop.c:298) ==86013== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==86013== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==86013== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==86013== by 0x547A3F: ??? (in /usr/bin/python3.6) ==86013== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==86013== by 0x5BA640: ??? (in /usr/bin/python3.6) ==86013== by 0x551B80: ??? (in /usr/bin/python3.6) ==86013== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==86013== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==86013== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==86013== by 0x509D47: ??? (in /usr/bin/python3.6) ==86013== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==86013== ==86013== Conditional jump or move depends on uninitialised value(s) ==86013== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==86013== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==86013== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==86013== by 0x547A3F: ??? (in /usr/bin/python3.6) ==86013== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==86013== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==86013== by 0x551B80: ??? (in /usr/bin/python3.6) ==86013== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==86013== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==86013== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==86013== by 0x509D47: ??? (in /usr/bin/python3.6) ==86013== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==86013== ==86013== ==86013== HEAP SUMMARY: ==86013== in use at exit: 2,764,995 bytes in 1,647 blocks ==86013== total heap usage: 56,696 allocs, 55,049 frees, 93,761,834 bytes allocated ==86013== ==86013== LEAK SUMMARY: ==86013== definitely lost: 0 bytes in 0 blocks ==86013== indirectly lost: 0 bytes in 0 blocks ==86013== possibly lost: 146,155 bytes in 87 blocks ==86013== still reachable: 2,618,840 bytes in 1,560 blocks ==86013== suppressed: 0 bytes in 0 blocks ==86013== Rerun with --leak-check=full to see details of leaked memory ==86013== ==86013== For counts of detected and suppressed errors, rerun with: -v ==86013== Use --track-origins=yes to see where uninitialised values come from ==86013== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11660 from 661) ================================================================================ 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.