!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Mishin_2004_NiAl__MO_101214310689_005 Supported species : Al Ni 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 = -27.761862735581783 Forces: 1 -1.95102487e+00 -2.10367647e+00 -2.58474976e+00 2 -9.11778383e-01 1.82615386e+00 -4.42878345e+00 3 1.04169301e+00 -3.85492439e+00 2.39685181e-01 4 -3.60410342e+00 1.62802846e+00 1.10020848e+00 5 1.72868327e+00 -4.65210118e+00 -1.70390205e+00 6 2.13735709e+00 1.19157737e+00 -2.86000886e+00 7 2.26438453e+00 -5.69590831e+00 -3.64019379e+00 8 -2.58157310e+00 -1.48317737e+00 -1.22253972e-01 9 -4.21016656e+00 -1.94649374e+00 -5.46388592e+00 10 -2.26193551e-01 6.80741456e+00 -5.76808675e+00 11 -3.06451689e+00 -5.34254013e+00 3.00956686e+00 12 -4.85335732e+00 3.99260655e+00 1.42215533e+00 13 4.35882561e+00 -2.36008189e+00 -7.88017431e+00 14 1.50620761e+00 1.36040043e+00 -1.61009894e+00 15 6.52350307e+00 -8.02392554e-01 -3.02882122e+00 16 1.97884734e+00 7.83158232e+00 3.54283409e+00 17 -4.87295736e+00 -2.79864220e+00 -1.16118703e+00 18 1.44411707e+00 3.10726798e+00 -1.65853608e+00 19 1.22118948e+00 -4.86536222e+00 3.53999906e+00 20 -3.06528727e+00 2.45759269e+00 3.08063359e+00 21 -2.16638544e+00 -4.59034538e+00 8.74776532e-01 22 6.04507775e+00 3.21536955e+00 2.88000540e+00 23 1.83071101e+00 -8.43758953e-01 2.77002764e+00 24 8.60009515e-01 1.72533812e+00 3.48156076e+00 25 -4.57703947e+00 -3.11642235e+00 -1.15142738e+00 26 1.43727909e+00 6.22311407e+00 -2.22180230e+00 27 1.75383400e+00 -5.59125174e+00 4.96582029e+00 28 -5.80198380e+00 4.12926312e+00 2.99282677e+00 29 -2.95782803e+00 -2.40906239e+00 2.65386194e+00 30 3.44719765e+00 5.43477851e+00 4.22421370e-01 31 3.79912688e+00 -2.53667874e+00 4.45851644e+00 32 1.46615150e+00 4.06233246e+00 3.84901209e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = -27.761862735581783 Forces: 1 -1.95102487e+00 -2.10367647e+00 -2.58474976e+00 2 -9.11778383e-01 1.82615386e+00 -4.42878345e+00 3 1.04169301e+00 -3.85492439e+00 2.39685181e-01 4 -3.60410342e+00 1.62802846e+00 1.10020848e+00 5 1.72868327e+00 -4.65210118e+00 -1.70390205e+00 6 2.13735709e+00 1.19157737e+00 -2.86000886e+00 7 2.26438453e+00 -5.69590831e+00 -3.64019379e+00 8 -2.58157310e+00 -1.48317737e+00 -1.22253972e-01 9 -4.21016656e+00 -1.94649374e+00 -5.46388592e+00 10 -2.26193551e-01 6.80741456e+00 -5.76808675e+00 11 -3.06451689e+00 -5.34254013e+00 3.00956686e+00 12 -4.85335732e+00 3.99260655e+00 1.42215533e+00 13 4.35882561e+00 -2.36008189e+00 -7.88017431e+00 14 1.50620761e+00 1.36040043e+00 -1.61009894e+00 15 6.52350307e+00 -8.02392554e-01 -3.02882122e+00 16 1.97884734e+00 7.83158232e+00 3.54283409e+00 17 -4.87295736e+00 -2.79864220e+00 -1.16118703e+00 18 1.44411707e+00 3.10726798e+00 -1.65853608e+00 19 1.22118948e+00 -4.86536222e+00 3.53999906e+00 20 -3.06528727e+00 2.45759269e+00 3.08063359e+00 21 -2.16638544e+00 -4.59034538e+00 8.74776532e-01 22 6.04507775e+00 3.21536955e+00 2.88000540e+00 23 1.83071101e+00 -8.43758953e-01 2.77002764e+00 24 8.60009515e-01 1.72533812e+00 3.48156076e+00 25 -4.57703947e+00 -3.11642235e+00 -1.15142738e+00 26 1.43727909e+00 6.22311407e+00 -2.22180230e+00 27 1.75383400e+00 -5.59125174e+00 4.96582029e+00 28 -5.80198380e+00 4.12926312e+00 2.99282677e+00 29 -2.95782803e+00 -2.40906239e+00 2.65386194e+00 30 3.44719765e+00 5.43477851e+00 4.22421370e-01 31 3.79912688e+00 -2.53667874e+00 4.45851644e+00 32 1.46615150e+00 4.06233246e+00 3.84901209e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -68.62843715356951 Forces: 1 -6.20818653e-01 -1.41322743e+00 -1.18043647e+00 2 -1.12248378e+00 -2.57576566e+00 -5.81171928e+00 3 1.20179735e+00 -7.88249196e+00 -4.75147385e+00 4 -6.73597625e+00 3.45649413e+00 -2.61606070e+00 5 -2.91175092e+00 -2.55022415e+00 -4.17309038e+00 6 4.03298017e+00 -7.10216692e-01 -3.89513750e+00 7 4.50842794e+00 -1.64852008e+00 9.46324009e-01 8 4.30655194e+00 -2.36953334e+00 5.08920829e-01 9 -2.27157642e+00 1.97977322e+00 -9.89370763e-01 10 -1.81501649e+00 1.05112066e+00 -1.31850488e+00 11 -6.34243149e+00 3.95461900e+00 1.07746422e+00 12 -1.92771746e+00 1.30604193e+00 -2.40445376e+00 13 3.61868701e-01 1.34642216e+00 -7.98790648e+00 14 1.62678695e+00 1.34250038e+00 -2.25334037e+00 15 6.55196157e+00 1.11916285e+00 3.71416508e+00 16 1.28063341e-01 5.39327357e+00 -7.52778345e-01 17 -5.19185690e+00 -6.17361157e+00 1.41423051e+00 18 3.00530642e+00 3.37980515e+00 5.02795010e+00 19 3.12394244e+00 -3.28255710e+00 3.49387213e+00 20 -4.39283241e+00 1.61175621e+00 3.39758760e+00 21 -7.85898624e-01 -4.42691189e+00 3.08437166e+00 22 4.76690043e+00 2.03231863e+00 -3.30406715e+00 23 2.25799788e+00 -4.43533455e+00 2.63983828e+00 24 -4.11088560e+00 2.79634119e+00 2.98904943e+00 25 -2.34943153e+00 3.96712507e-01 -8.34050339e-01 26 -1.52105353e+00 2.47322381e+00 3.81521714e+00 27 3.62429236e+00 -2.43990687e+00 1.58999037e+00 28 -1.58004068e+00 2.86729937e+00 1.89100892e-01 29 1.65608417e+00 2.02135276e+00 6.58640654e+00 30 3.37428000e+00 1.88960629e+00 -2.04649165e+00 31 3.02767749e+00 -1.86207064e+00 1.06487352e+00 32 -3.87514840e+00 1.35254812e+00 2.77951962e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -68.62843715356951 Forces: 1 -6.20818653e-01 -1.41322743e+00 -1.18043647e+00 2 -1.12248378e+00 -2.57576566e+00 -5.81171928e+00 3 1.20179735e+00 -7.88249196e+00 -4.75147385e+00 4 -6.73597625e+00 3.45649413e+00 -2.61606070e+00 5 -2.91175092e+00 -2.55022415e+00 -4.17309038e+00 6 4.03298017e+00 -7.10216692e-01 -3.89513750e+00 7 4.50842794e+00 -1.64852008e+00 9.46324009e-01 8 4.30655194e+00 -2.36953334e+00 5.08920829e-01 9 -2.27157642e+00 1.97977322e+00 -9.89370763e-01 10 -1.81501649e+00 1.05112066e+00 -1.31850488e+00 11 -6.34243149e+00 3.95461900e+00 1.07746422e+00 12 -1.92771746e+00 1.30604193e+00 -2.40445376e+00 13 3.61868701e-01 1.34642216e+00 -7.98790648e+00 14 1.62678695e+00 1.34250038e+00 -2.25334037e+00 15 6.55196157e+00 1.11916285e+00 3.71416508e+00 16 1.28063341e-01 5.39327357e+00 -7.52778345e-01 17 -5.19185690e+00 -6.17361157e+00 1.41423051e+00 18 3.00530642e+00 3.37980515e+00 5.02795010e+00 19 3.12394244e+00 -3.28255710e+00 3.49387213e+00 20 -4.39283241e+00 1.61175621e+00 3.39758760e+00 21 -7.85898624e-01 -4.42691189e+00 3.08437166e+00 22 4.76690043e+00 2.03231863e+00 -3.30406715e+00 23 2.25799788e+00 -4.43533455e+00 2.63983828e+00 24 -4.11088560e+00 2.79634119e+00 2.98904943e+00 25 -2.34943153e+00 3.96712507e-01 -8.34050339e-01 26 -1.52105353e+00 2.47322381e+00 3.81521714e+00 27 3.62429236e+00 -2.43990687e+00 1.58999037e+00 28 -1.58004068e+00 2.86729937e+00 1.89100892e-01 29 1.65608417e+00 2.02135276e+00 6.58640654e+00 30 3.37428000e+00 1.88960629e+00 -2.04649165e+00 31 3.02767749e+00 -1.86207064e+00 1.06487352e+00 32 -3.87514840e+00 1.35254812e+00 2.77951962e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Ni (Configuration in file "config-F-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -39.09471173856746 Forces: 1 -3.39002910e+00 -2.30477164e+00 -4.20121682e+00 2 -1.10146231e+01 -9.32558287e+00 -6.38661469e+00 3 -3.14368865e+00 -6.14855567e+00 7.84198052e+00 4 -3.81858886e+00 -7.32313233e+00 -7.73537667e+00 5 3.80103211e+00 -6.99996619e+00 -1.11077223e+01 6 6.24831633e+00 -2.91259948e+00 -9.01133139e+00 7 9.85142443e+00 -1.20927285e+01 -1.67943314e+00 8 -1.00579302e+01 7.68604979e+00 4.34119190e+00 9 -6.97876268e+00 -1.26963242e-01 -4.43367882e+00 10 1.32020106e+00 3.52225462e+00 -5.06095330e+00 11 6.22066850e+00 -4.16745480e+00 4.31704613e+00 12 -7.13794701e+00 7.23112141e+00 1.67536695e+00 13 8.41410921e+00 1.16754579e+01 -9.13957411e+00 14 2.87609744e+00 1.60884722e+00 -2.85170712e+00 15 6.05897470e+00 6.31335813e+00 9.02636890e+00 16 -2.47007814e+00 4.88600225e+00 2.05314617e+00 17 -4.02175886e+00 -5.04593288e+00 -3.26982472e+00 18 4.85817159e+00 -2.21637233e+00 -2.92115278e+00 19 6.11235225e+00 -8.38973312e+00 2.88375889e+00 20 -8.56843763e+00 7.42870078e+00 5.90009479e+00 21 -8.09950424e+00 -6.98222985e+00 -3.17306728e+00 22 9.32668664e+00 5.37764463e+00 2.25852947e+00 23 1.97915019e+01 -1.75790476e+01 8.90185049e+00 24 -1.65269285e+01 1.41950305e+01 3.79153823e+00 25 -6.76483192e+00 1.06940260e+01 9.74519187e+00 26 3.35457019e+00 2.64222752e+00 -3.18306584e+00 27 2.12888839e+00 4.19103737e+00 4.55557160e+00 28 -3.76517338e+00 -4.52081944e-01 3.62520476e+00 29 -3.52768485e+00 -5.43415003e+00 -5.83049513e+00 30 7.81333459e+00 3.36397361e+00 -5.02954617e+00 31 1.10531567e+01 -1.11059815e+01 4.98563267e+00 32 -9.94351878e+00 1.77915523e+01 9.11228694e+00 MIXED STRUCTURE (pbc=True)-- Species = Al Ni (Configuration in file "config-T-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 29.811917903183133 Forces: 1 -1.24140847e+01 7.84312758e+00 3.48063777e+00 2 -8.74730435e+00 -9.53973909e+00 7.64085404e-01 3 -7.12697634e+00 1.72787084e+00 9.28028859e+00 4 9.72175991e+00 -3.90481245e+00 -1.53720219e+01 5 3.53281974e+00 -5.27230139e+00 -9.22915587e+00 6 1.01043411e+00 -2.62826431e+00 -7.28968727e+00 7 6.16803365e+00 -9.49874406e+00 -3.40363116e-01 8 -9.43355266e+00 6.97021205e+00 3.79121108e+00 9 -9.67212042e+00 9.01496175e+00 9.15109736e+00 10 7.68265485e+00 -8.17999534e+00 -2.11293607e+00 11 6.12070520e+00 -3.64733446e+00 4.21045238e+00 12 -1.22285546e-01 4.39051904e+00 2.20026427e+00 13 1.02778578e+01 1.17532884e+01 -4.36358435e+00 14 -1.92758733e+00 -2.96473130e-01 -6.25269706e+00 15 4.40809427e+00 7.05190307e+00 7.92671695e+00 16 5.05871873e-01 -5.54671361e+00 2.65122401e-01 17 1.28771829e+01 -1.28433922e+01 9.93495769e-01 18 4.52087318e+00 -3.16844348e+00 -2.16923178e+00 19 1.11099991e+01 -5.14483544e+00 -7.48721734e+00 20 -7.05738789e+00 -2.17596848e-01 -6.30863887e+00 21 -7.72655799e+00 -3.53098705e+00 -2.10393405e+00 22 -1.63557614e+01 1.11084058e+01 5.67004495e+00 23 2.02987435e+01 -1.28421704e+01 9.48226842e+00 24 -1.50653991e+01 1.38684120e+01 -7.79698714e-01 25 -1.44440264e+00 1.09291834e+01 9.74579930e+00 26 3.12006256e+00 -1.21603198e+00 -3.47169107e+00 27 3.84408282e+00 6.18416559e+00 -6.70662987e+00 28 -4.80400469e+00 -3.76962967e+00 8.37404676e-01 29 -3.95068515e+00 -4.74039630e+00 -4.98493858e+00 30 1.88456171e+00 3.36622221e+00 -2.36863339e+00 31 1.09384463e+01 -9.42962415e+00 4.07081040e+00 32 -1.21740733e+01 1.12092137e+01 9.47135959e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==89779== Memcheck, a memory error detector ==89779== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==89779== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==89779== Command: python runner2.py EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 ==89779== ==89779== Conditional jump or move depends on uninitialised value(s) ==89779== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==89779== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==89779== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==89779== by 0x547A3F: ??? (in /usr/bin/python3.6) ==89779== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==89779== by 0x5BA640: ??? (in /usr/bin/python3.6) ==89779== by 0x551B80: ??? (in /usr/bin/python3.6) ==89779== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==89779== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==89779== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==89779== by 0x509D47: ??? (in /usr/bin/python3.6) ==89779== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==89779== ==89779== Conditional jump or move depends on uninitialised value(s) ==89779== at 0x4E63408: internal_utf8_loop (loop.c:298) ==89779== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==89779== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==89779== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==89779== by 0x547A3F: ??? (in /usr/bin/python3.6) ==89779== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==89779== by 0x5BA640: ??? (in /usr/bin/python3.6) ==89779== by 0x551B80: ??? (in /usr/bin/python3.6) ==89779== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==89779== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==89779== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==89779== by 0x509D47: ??? (in /usr/bin/python3.6) ==89779== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==89779== ==89779== Conditional jump or move depends on uninitialised value(s) ==89779== at 0x4E63411: internal_utf8_loop (loop.c:303) ==89779== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==89779== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==89779== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==89779== by 0x547A3F: ??? (in /usr/bin/python3.6) ==89779== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==89779== by 0x5BA640: ??? (in /usr/bin/python3.6) ==89779== by 0x551B80: ??? (in /usr/bin/python3.6) ==89779== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==89779== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==89779== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==89779== by 0x509D47: ??? (in /usr/bin/python3.6) ==89779== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==89779== ==89779== Conditional jump or move depends on uninitialised value(s) ==89779== at 0x4E63458: internal_utf8_loop (loop.c:298) ==89779== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==89779== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==89779== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==89779== by 0x547A3F: ??? (in /usr/bin/python3.6) ==89779== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==89779== by 0x5BA640: ??? (in /usr/bin/python3.6) ==89779== by 0x551B80: ??? (in /usr/bin/python3.6) ==89779== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==89779== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==89779== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==89779== by 0x509D47: ??? (in /usr/bin/python3.6) ==89779== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==89779== ==89779== Conditional jump or move depends on uninitialised value(s) ==89779== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==89779== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==89779== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==89779== by 0x547A3F: ??? (in /usr/bin/python3.6) ==89779== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==89779== by 0x4CAD31: ??? (in /usr/bin/python3.6) ==89779== by 0x551B80: ??? (in /usr/bin/python3.6) ==89779== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==89779== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==89779== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==89779== by 0x509D47: ??? (in /usr/bin/python3.6) ==89779== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==89779== ==89779== ==89779== HEAP SUMMARY: ==89779== in use at exit: 2,764,995 bytes in 1,647 blocks ==89779== total heap usage: 56,696 allocs, 55,049 frees, 162,242,826 bytes allocated ==89779== ==89779== LEAK SUMMARY: ==89779== definitely lost: 0 bytes in 0 blocks ==89779== indirectly lost: 0 bytes in 0 blocks ==89779== possibly lost: 146,155 bytes in 87 blocks ==89779== still reachable: 2,618,840 bytes in 1,560 blocks ==89779== suppressed: 0 bytes in 0 blocks ==89779== Rerun with --leak-check=full to see details of leaked memory ==89779== ==89779== For counts of detected and suppressed errors, rerun with: -v ==89779== Use --track-origins=yes to see where uninitialised values come from ==89779== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11592 from 640) ================================================================================ 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.