!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevKramerHao_2012_NiZr__MO_149104665840_005 Supported species : Ni Zr 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 = 13.544895208528716 Forces: 1 -2.32990092e+01 -1.41426996e+01 -3.81168185e+01 2 -1.47754581e+01 2.11278158e+01 -4.10653205e+00 3 5.19683809e+01 -1.44370621e+01 1.28204208e+01 4 -1.61575963e+01 2.96273369e+01 1.02879503e+01 5 1.38673614e+01 -2.12995374e+01 5.58255789e-01 6 5.31658901e+00 9.64115595e+00 -1.48323858e+01 7 4.62686149e+00 -6.09073814e+01 -5.07687019e+01 8 -2.33378802e+01 -1.18324015e+01 -8.71581187e+00 9 -1.33228801e+00 -1.16900980e+01 -1.46817619e+01 10 -1.88752965e+01 1.43521134e+01 -3.00686519e+01 11 -1.14609347e+01 -2.13003189e+01 1.53091204e+00 12 -4.34776168e+00 1.94345258e+01 5.94838675e+00 13 -2.44329373e+01 -2.87606030e+01 -7.24079286e+01 14 6.46567729e+00 1.23631770e+01 -9.50668085e+00 15 6.19553009e+01 -3.31599906e+01 1.13151420e+01 16 6.50168811e+00 5.32467621e+01 3.53393846e+01 17 -1.63138620e+01 -5.23875404e+00 1.56577503e+01 18 -1.37608812e+01 2.11819710e+01 -3.71403524e+01 19 1.01711898e+01 -3.79372940e+01 1.10254869e+01 20 -1.68787424e+01 1.47583222e+01 7.12900946e+00 21 -2.67528298e+01 -1.17918844e+01 8.54280507e+00 22 2.69797506e+01 4.64806404e+01 4.26009757e+01 23 9.99923052e+00 -2.13596306e-01 1.50824380e+01 24 2.08340167e+01 6.87894029e+00 2.21440098e+01 25 -8.68880361e+00 -1.50695711e+01 5.86933102e+00 26 -8.75801575e+00 2.35020877e+01 -2.29389196e+01 27 2.38789921e+01 -6.17733975e+01 2.40045447e+01 28 -5.05512577e+01 4.55699239e+01 3.17428738e-01 29 -1.49588277e+01 -8.62040251e+00 1.46453754e+01 30 1.01170476e+01 3.04276610e+01 2.62796323e+01 31 2.52669524e+01 -1.08368848e+01 1.25198189e+01 32 1.67333433e+01 2.04194434e+01 1.96654869e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 13.544895208528716 Forces: 1 -2.32990092e+01 -1.41426996e+01 -3.81168185e+01 2 -1.47754581e+01 2.11278158e+01 -4.10653205e+00 3 5.19683809e+01 -1.44370621e+01 1.28204208e+01 4 -1.61575963e+01 2.96273369e+01 1.02879503e+01 5 1.38673614e+01 -2.12995374e+01 5.58255789e-01 6 5.31658901e+00 9.64115595e+00 -1.48323858e+01 7 4.62686149e+00 -6.09073814e+01 -5.07687019e+01 8 -2.33378802e+01 -1.18324015e+01 -8.71581187e+00 9 -1.33228801e+00 -1.16900980e+01 -1.46817619e+01 10 -1.88752965e+01 1.43521134e+01 -3.00686519e+01 11 -1.14609347e+01 -2.13003189e+01 1.53091204e+00 12 -4.34776168e+00 1.94345258e+01 5.94838675e+00 13 -2.44329373e+01 -2.87606030e+01 -7.24079286e+01 14 6.46567729e+00 1.23631770e+01 -9.50668085e+00 15 6.19553009e+01 -3.31599906e+01 1.13151420e+01 16 6.50168811e+00 5.32467621e+01 3.53393846e+01 17 -1.63138620e+01 -5.23875404e+00 1.56577503e+01 18 -1.37608812e+01 2.11819710e+01 -3.71403524e+01 19 1.01711898e+01 -3.79372940e+01 1.10254869e+01 20 -1.68787424e+01 1.47583222e+01 7.12900946e+00 21 -2.67528298e+01 -1.17918844e+01 8.54280507e+00 22 2.69797506e+01 4.64806404e+01 4.26009757e+01 23 9.99923052e+00 -2.13596306e-01 1.50824380e+01 24 2.08340167e+01 6.87894029e+00 2.21440098e+01 25 -8.68880361e+00 -1.50695711e+01 5.86933102e+00 26 -8.75801575e+00 2.35020877e+01 -2.29389196e+01 27 2.38789921e+01 -6.17733975e+01 2.40045447e+01 28 -5.05512577e+01 4.55699239e+01 3.17428738e-01 29 -1.49588277e+01 -8.62040251e+00 1.46453754e+01 30 1.01170476e+01 3.04276610e+01 2.62796323e+01 31 2.52669524e+01 -1.08368848e+01 1.25198189e+01 32 1.67333433e+01 2.04194434e+01 1.96654869e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 528.4291662946142 Forces: 1 -3.56265954e+01 -2.21963074e+01 -3.23691661e+01 2 -4.89831442e+01 2.75428311e+01 -5.95910346e+01 3 8.72248359e+00 -6.91919212e+01 -3.03291084e+00 4 -9.24789054e+01 1.71331406e+01 -8.30514601e+01 5 3.70931159e+01 -7.87229681e+01 -5.02208281e+01 6 4.77496718e+01 6.64369923e+00 -4.19866118e+01 7 3.68149313e+01 -3.62739172e+01 8.26492531e+00 8 3.85491041e+01 -3.61165146e+01 3.78188988e+01 9 -5.31353995e+01 -1.04253784e+01 -6.42470820e+01 10 3.29663184e+01 4.16268499e+01 -6.14206395e+01 11 2.68098147e+01 2.47863617e+01 -2.03777753e+01 12 -6.62509825e+01 5.18209955e+01 4.14715511e+01 13 9.74994605e+00 6.93395406e+01 -8.43790639e+01 14 1.88529255e+01 1.34969641e+01 -2.20757457e+01 15 5.34088315e+01 1.83927981e+01 -3.02857628e+01 16 2.78012285e+01 4.15967324e+01 -2.38318593e+01 17 -4.43624084e+01 -1.26464668e+02 5.68175543e+01 18 6.04350962e+01 -3.75157122e+01 2.42891683e+01 19 5.47955772e+00 -2.53913885e+01 2.57796596e+01 20 -6.75421299e+01 -7.89708949e+00 7.71368836e+01 21 2.33906111e+01 -4.84528372e+01 1.94221607e+01 22 7.90465508e+01 -7.40586800e+01 -3.98779617e+01 23 1.23391112e+01 -2.39012811e+01 1.29450315e+01 24 -1.89458613e+01 -5.78502109e+01 9.26160485e+01 25 -9.57967968e+01 6.86685963e+01 1.91768916e+01 26 -3.99556730e+01 5.66881269e+01 1.90288187e+01 27 -2.28565534e+01 3.04576964e+01 8.55038966e+01 28 -1.28854376e+01 1.69478411e+01 1.42821427e+01 29 -1.63034904e+01 4.71247289e+01 -3.57971194e+01 30 3.20990477e+01 6.67852424e+01 -1.64508745e+01 31 5.57568559e+01 2.07622002e+01 9.34191672e+01 32 8.05817581e+00 3.46445287e+01 4.10230971e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zr (Configuration in file "config-T-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 528.4291662946142 Forces: 1 -3.56265954e+01 -2.21963074e+01 -3.23691661e+01 2 -4.89831442e+01 2.75428311e+01 -5.95910346e+01 3 8.72248359e+00 -6.91919212e+01 -3.03291084e+00 4 -9.24789054e+01 1.71331406e+01 -8.30514601e+01 5 3.70931159e+01 -7.87229681e+01 -5.02208281e+01 6 4.77496718e+01 6.64369923e+00 -4.19866118e+01 7 3.68149313e+01 -3.62739172e+01 8.26492531e+00 8 3.85491041e+01 -3.61165146e+01 3.78188988e+01 9 -5.31353995e+01 -1.04253784e+01 -6.42470820e+01 10 3.29663184e+01 4.16268499e+01 -6.14206395e+01 11 2.68098147e+01 2.47863617e+01 -2.03777753e+01 12 -6.62509825e+01 5.18209955e+01 4.14715511e+01 13 9.74994605e+00 6.93395406e+01 -8.43790639e+01 14 1.88529255e+01 1.34969641e+01 -2.20757457e+01 15 5.34088315e+01 1.83927981e+01 -3.02857628e+01 16 2.78012285e+01 4.15967324e+01 -2.38318593e+01 17 -4.43624084e+01 -1.26464668e+02 5.68175543e+01 18 6.04350962e+01 -3.75157122e+01 2.42891683e+01 19 5.47955772e+00 -2.53913885e+01 2.57796596e+01 20 -6.75421299e+01 -7.89708949e+00 7.71368836e+01 21 2.33906111e+01 -4.84528372e+01 1.94221607e+01 22 7.90465508e+01 -7.40586800e+01 -3.98779617e+01 23 1.23391112e+01 -2.39012811e+01 1.29450315e+01 24 -1.89458613e+01 -5.78502109e+01 9.26160485e+01 25 -9.57967968e+01 6.86685963e+01 1.91768916e+01 26 -3.99556730e+01 5.66881269e+01 1.90288187e+01 27 -2.28565534e+01 3.04576964e+01 8.55038966e+01 28 -1.28854376e+01 1.69478411e+01 1.42821427e+01 29 -1.63034904e+01 4.71247289e+01 -3.57971194e+01 30 3.20990477e+01 6.67852424e+01 -1.64508745e+01 31 5.57568559e+01 2.07622002e+01 9.34191672e+01 32 8.05817581e+00 3.46445287e+01 4.10230971e+01 MIXED STRUCTURE (pbc=False)-- Species = Ni Zr (Configuration in file "config-F-NiZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 328.60320507076506 Forces: 1 -3.34450021e+01 -5.35125179e+01 -5.10750048e+01 2 2.09740150e+01 1.36930015e+01 -1.00391974e+02 3 7.46950042e+00 -9.55649726e+01 -3.01710973e+01 4 -1.10922680e+02 1.08869804e+00 1.82608995e+01 5 3.14446238e+00 -1.60192262e+01 -3.04336529e+01 6 3.63116796e+01 7.14585687e+00 -5.11907975e+01 7 1.34175243e+01 -5.14380325e+01 1.04158406e+01 8 2.89960758e+01 -4.97012634e+01 -4.27421817e+01 9 -5.00134107e+01 -6.10540760e+00 -2.41650986e+01 10 -1.21438905e+00 3.13070632e+01 -4.37935753e+01 11 -3.38644327e+01 7.70334665e+01 -4.03976216e+01 12 -3.84192429e+01 5.69773099e+01 1.25620528e+00 13 -1.48377800e+01 -1.59131002e+01 -9.82182177e+01 14 5.20697203e+01 9.50599055e+01 -9.46592356e+01 15 6.26748106e+01 -4.32078911e+01 5.82022626e+01 16 1.08333882e+01 6.10798745e+01 2.72529310e+01 17 -5.01870951e+01 -5.83936611e+01 2.46258998e+01 18 2.08345555e+01 -7.12932915e+01 3.87840659e+01 19 3.34886472e+01 -3.64779391e+01 1.46835911e+01 20 -3.97203536e+01 2.62866409e+01 1.92909923e+01 21 2.72922959e+01 -6.58050941e+01 4.14138453e+01 22 5.52604310e+01 1.85971791e+00 1.94309937e+01 23 1.87779325e+01 -2.36743585e+01 2.39504483e+01 24 -6.99086101e-01 -3.47043680e+01 3.04586618e+01 25 -1.21658241e+02 5.44787785e+01 6.06093646e+01 26 -3.95367484e+01 3.81789363e+01 -3.56068336e+01 27 -1.34937636e+01 2.65599839e+01 8.21249578e+01 28 -7.56263723e+00 4.53341155e+00 8.45994978e+00 29 5.82687196e+01 6.45884130e+01 6.39830939e+01 30 2.94712971e+01 3.74397051e+01 2.87352118e+01 31 3.27658082e+01 2.41825264e+01 1.26517497e+01 32 4.35239992e+01 3.17834148e-01 5.82543258e+01 MIXED STRUCTURE (pbc=True)-- Species = Ni Zr (Configuration in file "config-T-NiZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1993.5411406611215 Forces: 1 -1.57394336e+01 -9.41509902e+01 -2.75270787e+01 2 6.18988588e+01 2.52598255e+01 -3.08096131e+01 3 -2.51126955e+00 -2.48393240e+01 -2.72522101e+00 4 -4.24717105e+01 7.17273659e+00 4.40501946e+01 5 1.67731854e+01 6.00613054e+00 -1.00915187e+02 6 -6.28928414e+01 6.75568520e+01 -7.72375618e+01 7 -3.78548500e+01 -9.52575659e+01 5.40448895e+00 8 1.36233783e+01 -4.11433912e+01 -3.36727964e+01 9 -5.19129604e+01 -3.69647761e+00 -7.74830306e+01 10 2.27623759e+01 4.68257401e+00 -7.26310089e+01 11 2.30267860e+01 7.53055757e+01 -3.57781882e+01 12 -3.60137915e+01 4.28669293e+01 3.22136449e+01 13 -4.10413461e+00 -5.86974282e+01 -1.16014971e+02 14 4.45055863e+01 9.03110540e+01 -1.56983539e+02 15 3.04894288e+01 -6.46571213e+01 7.11388086e+01 16 7.04664862e+00 1.02364541e+01 3.36527117e+01 17 -3.91640493e+01 -5.81556580e+01 4.49237214e+00 18 3.73932490e+01 -8.15600398e+01 9.30341689e+00 19 1.07358696e+02 -6.04295888e+01 7.28065954e+00 20 -7.45951064e+01 8.24344681e+01 -2.43893684e+01 21 4.07686521e+01 -1.01438682e+01 6.66656093e+01 22 -1.99310802e+01 1.57954929e+01 5.41017539e+01 23 -2.08781348e+01 -3.25817568e+01 1.89484620e+01 24 1.17048172e+00 -2.81157550e+01 3.81507582e+01 25 -1.20263664e+02 7.21882186e+01 6.04848004e+01 26 -2.77936093e+01 2.26859743e+00 -7.87304703e+00 27 1.97830997e+01 6.14537370e+01 9.18473253e+01 28 -4.30961023e+01 -3.79404712e+01 -1.91921368e+01 29 6.34969519e+01 5.47364448e+01 7.82725575e+01 30 1.84341201e+01 2.56143080e+01 8.26392166e+01 31 1.57735371e+01 5.55596203e+01 2.44398893e+01 32 7.49177020e+01 -8.07958258e+00 6.01460784e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==88999== Memcheck, a memory error detector ==88999== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==88999== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==88999== Command: python runner2.py EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 ==88999== ==88999== Conditional jump or move depends on uninitialised value(s) ==88999== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==88999== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==88999== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==88999== by 0x547A3F: ??? (in /usr/bin/python3.6) ==88999== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==88999== by 0x5BA640: ??? (in /usr/bin/python3.6) ==88999== by 0x551B80: ??? (in /usr/bin/python3.6) ==88999== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==88999== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==88999== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==88999== by 0x509D47: ??? (in /usr/bin/python3.6) ==88999== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==88999== ==88999== Conditional jump or move depends on uninitialised value(s) ==88999== at 0x4E63408: internal_utf8_loop (loop.c:298) ==88999== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==88999== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==88999== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==88999== by 0x547A3F: ??? (in /usr/bin/python3.6) ==88999== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==88999== by 0x5BA640: ??? (in /usr/bin/python3.6) ==88999== by 0x551B80: ??? (in /usr/bin/python3.6) ==88999== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==88999== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==88999== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==88999== by 0x509D47: ??? (in /usr/bin/python3.6) ==88999== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==88999== ==88999== Conditional jump or move depends on uninitialised value(s) ==88999== at 0x4E63411: internal_utf8_loop (loop.c:303) ==88999== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==88999== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==88999== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==88999== by 0x547A3F: ??? (in /usr/bin/python3.6) ==88999== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==88999== by 0x5BA640: ??? (in /usr/bin/python3.6) ==88999== by 0x551B80: ??? (in /usr/bin/python3.6) ==88999== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==88999== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==88999== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==88999== by 0x509D47: ??? (in /usr/bin/python3.6) ==88999== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==88999== ==88999== Conditional jump or move depends on uninitialised value(s) ==88999== at 0x4E63458: internal_utf8_loop (loop.c:298) ==88999== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==88999== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==88999== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==88999== by 0x547A3F: ??? (in /usr/bin/python3.6) ==88999== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==88999== by 0x5BA640: ??? (in /usr/bin/python3.6) ==88999== by 0x551B80: ??? (in /usr/bin/python3.6) ==88999== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==88999== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==88999== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==88999== by 0x509D47: ??? (in /usr/bin/python3.6) ==88999== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==88999== ==88999== Conditional jump or move depends on uninitialised value(s) ==88999== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==88999== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==88999== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==88999== by 0x547A3F: ??? (in /usr/bin/python3.6) ==88999== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==88999== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==88999== by 0x4F8388: ??? (in /usr/bin/python3.6) ==88999== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==88999== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==88999== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==88999== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==88999== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==88999== ==88999== ==88999== HEAP SUMMARY: ==88999== in use at exit: 2,764,995 bytes in 1,647 blocks ==88999== total heap usage: 58,050 allocs, 56,403 frees, 164,029,656 bytes allocated ==88999== ==88999== LEAK SUMMARY: ==88999== definitely lost: 0 bytes in 0 blocks ==88999== indirectly lost: 0 bytes in 0 blocks ==88999== possibly lost: 146,155 bytes in 87 blocks ==88999== still reachable: 2,618,840 bytes in 1,560 blocks ==88999== suppressed: 0 bytes in 0 blocks ==88999== Rerun with --leak-check=full to see details of leaked memory ==88999== ==88999== For counts of detected and suppressed errors, rerun with: -v ==88999== Use --track-origins=yes to see where uninitialised values come from ==88999== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 12380 from 651) ================================================================================ 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.