!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_001 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -59.5287251968 Forces: 1 1.62250950e+00 -2.79565199e-02 2.33710895e+00 2 1.64803744e+00 -4.44251922e+00 4.31418460e-01 3 -2.43408441e+00 -6.06806984e-01 -1.80886541e+00 4 1.48864794e+00 5.47047044e-01 1.15353690e+00 5 2.08982646e+00 9.36087070e+00 -2.29731760e+00 6 -3.94960446e+00 -7.41850369e+00 7.10925606e+00 7 -7.55588795e+00 -7.68231461e+00 -2.35733373e+01 8 -6.50545620e+00 5.35761645e+00 -5.35943165e+00 9 -8.75361636e-01 7.82330265e+00 6.17266618e+00 10 -4.56834345e-01 -1.60915368e+00 -3.41860572e+00 11 -1.17352019e+01 -1.18704289e+01 1.86672295e+00 12 -1.08009414e+00 -5.59618787e+00 -4.55780401e+00 13 2.16779313e+00 2.09073833e+00 -5.28084190e+00 14 -6.52252511e-01 -1.98610395e+00 2.91527292e-01 15 7.60993729e+00 2.08432040e+00 1.39644899e+00 16 7.81374867e+00 1.21898756e+01 1.02866297e+00 17 1.47205038e+00 -3.28700102e-01 7.78348572e-01 18 -1.27745648e+00 -1.08395825e+00 3.14309281e-01 19 -9.08118015e-01 2.36836373e+00 -1.84175487e+00 20 6.62585718e-01 6.67320460e-02 -1.01949585e+00 21 -2.69657074e+00 7.39787696e+00 1.24683444e+01 22 1.60483848e+01 4.71793614e+00 2.61048918e+01 23 -1.51314632e+00 1.35413232e+00 -5.20587480e+00 24 3.86238065e+00 -9.02140402e+00 -9.45943295e+00 25 -9.50482526e-01 8.17928947e-01 -6.17668834e-01 26 1.82426887e+00 5.31167646e-01 1.19760983e-01 27 -8.71800944e+00 -6.74980448e+00 1.98684818e+00 28 -2.19067777e-01 -9.35179566e-01 1.09766495e-01 29 -5.62693247e-01 -2.40880987e-01 6.31482022e+00 30 -3.26244860e+00 -8.83992490e+00 5.93034447e+00 31 -6.23765581e+00 1.36488423e+01 -1.02829637e+01 32 1.32802556e+01 -1.91692351e+00 -1.19138858e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -75.2583771899 Forces: 1 2.18616478e+00 4.50415753e+00 -1.75313729e+00 2 5.69307527e+00 -3.29428584e+00 -7.96846446e+00 3 -2.96315401e+00 -2.06140743e+00 -1.57427134e+00 4 2.24079886e+00 4.29425526e-01 3.08397357e+00 5 1.86561271e+00 6.66114352e+00 -3.24270455e-01 6 -6.43041664e+00 -7.90783825e+00 6.93665138e+00 7 -9.90980164e+00 -9.08949836e+00 -2.28067274e+01 8 -4.91084989e+00 4.51709253e+00 -4.17199374e+00 9 4.89805357e-01 2.51090292e-01 4.01162857e+00 10 6.19749558e+00 5.13450658e+00 -5.17461796e+00 11 -1.21633388e+01 -1.20582909e+01 1.92282346e+00 12 4.20290531e+00 1.34632825e+00 2.42429309e+00 13 4.89068763e+00 -2.39358124e-01 -6.19769502e+00 14 3.94743788e-01 1.25787157e+00 -7.35356070e+00 15 2.34457367e+00 -3.33677396e+00 2.40219907e+00 16 7.92830485e+00 1.21768072e+01 1.40727059e+00 17 3.54955850e+00 -3.79523087e+00 1.90161388e+00 18 -2.72737794e-01 -1.34489096e+00 1.17655184e+00 19 -4.89284429e+00 3.92567509e+00 -5.98052819e+00 20 4.43333434e+00 -5.61885901e-01 6.24642197e-01 21 -1.63853360e+00 6.50959133e+00 1.16971390e+01 22 1.16414328e+01 1.05662389e+01 2.19829906e+01 23 -3.26173556e+00 -1.10342581e-01 -5.53267201e+00 24 -1.98297511e+00 -6.18038562e+00 -1.76948559e+00 25 -2.45413506e+00 1.82847262e+00 -1.92925027e+00 26 3.49930643e-01 2.95831948e+00 -7.13407170e-02 27 -4.77822932e+00 -9.69963321e+00 -4.77141554e+00 28 -6.49119786e+00 1.77062903e+00 7.00239779e+00 29 6.19275816e-01 -4.90652766e-02 7.20663423e+00 30 1.83360199e+00 -7.24507571e+00 3.03271849e+00 31 -7.28217831e+00 8.31558509e+00 -7.76449207e+00 32 8.57082593e+00 -5.17897154e+00 8.33039492e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 207.568907025 Forces: 1 -7.41990251e+00 -5.94897284e+00 -2.98417205e+00 2 6.89464809e+00 -6.19696016e+00 -1.49518272e+01 3 -7.21193912e+00 -2.64078010e+01 -1.29261992e+00 4 -4.35653860e+01 3.18395009e+00 -4.42730334e+01 5 -9.11969057e-01 -1.11037078e+01 -1.15885210e+01 6 1.65217459e+01 -4.28709115e+00 -1.38288972e+01 7 4.99224833e+01 -6.02161417e+01 -7.31186714e+01 8 6.67323884e+00 2.11663074e+01 -2.79409017e+01 9 -1.97019244e+01 1.03875034e+01 -1.77069629e+01 10 -1.97596965e+01 1.64204408e+01 -1.61605577e+01 11 2.64622138e+01 2.05265719e+01 -1.39797772e+01 12 -2.52111546e+01 4.68167266e+01 -5.74645653e+01 13 -3.75682945e+01 -2.81478978e+01 -5.60449167e+01 14 2.23236228e+01 3.08767026e+01 -1.85716778e+01 15 5.09434777e+01 -1.83420603e+01 4.74724569e+01 16 -2.42749133e+01 2.24882629e+01 -1.00579583e+01 17 -5.12053607e+01 -5.03363549e+01 1.39630222e+01 18 4.41529582e+01 2.14280565e+01 -1.39766231e+01 19 1.41619714e+01 -4.91565923e+01 3.99287298e+01 20 -4.31449743e+01 2.52625088e+01 2.83837736e+01 21 -9.12783671e+01 -8.94860785e+01 2.45026217e+01 22 7.65319589e+01 9.72938204e+01 3.18537828e+01 23 1.46276315e+01 -1.37194201e+01 1.94811170e+01 24 1.79960940e+01 4.43671980e+00 3.60242233e+01 25 -4.00925278e+01 -5.34935260e+01 4.45922631e+01 26 3.69902795e+01 2.71233490e+01 1.09350772e+01 27 1.78525983e+00 2.75447309e+00 1.52658272e+01 28 -1.11693293e+01 1.08050635e+01 2.04560978e+01 29 -2.09822101e+01 1.06709858e+01 -2.98459248e+00 30 3.13652800e+01 1.95834928e+01 2.82154227e+01 31 2.04808619e+01 1.44776696e+01 2.17340055e+01 32 5.66422339e+00 1.11399996e+01 1.41178546e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 475.392740813 Forces: 1 9.61390345e+00 1.71424847e+01 2.30808674e+01 2 1.26121956e+01 2.66128167e+00 5.58023744e+01 3 -3.56918197e+01 1.88806124e+01 -7.91134092e+00 4 1.05205633e+01 2.56918071e+01 -3.65866427e+01 5 -7.58092179e+00 -1.71444045e+01 2.84798230e+01 6 -1.25785465e+01 -3.12626623e+00 -2.87571932e+01 7 -1.16395965e+01 -5.58841352e+01 -1.08508992e+02 8 5.07611137e+00 2.50251950e+01 -2.69884829e+01 9 -1.58908371e+01 3.32446652e+00 1.39860916e+01 10 -1.74996430e+01 1.09273138e+01 9.09477701e+00 11 2.85929755e+01 1.95368621e+01 -1.34586343e+01 12 3.01420340e+00 3.50250859e+01 -6.04503059e+01 13 -3.67953713e+01 -2.95181085e+01 -4.85208979e+01 14 7.16335111e+00 8.00039966e+00 -6.77973803e+00 15 3.40245428e+01 -2.60212254e+01 4.30698283e+01 16 4.24647161e+00 -1.35923930e+01 -3.86679401e+00 17 1.96769360e+01 -5.72452344e+01 3.26657463e+01 18 5.85130019e+01 2.54773840e+01 -1.83872565e+01 19 2.07806550e+01 -6.45700372e+01 1.28889535e-01 20 -3.61388900e+01 1.20085933e+01 3.68319472e+00 21 -9.73345668e+01 -6.32554375e+01 2.76463958e+01 22 3.22728158e+01 1.21881857e+02 3.78120639e+01 23 1.64474178e+01 -7.42859440e+00 2.99405822e+00 24 1.90828571e+01 3.37239838e+01 1.07096705e+00 25 -1.67565492e+01 -5.67527793e+01 4.08673075e+01 26 3.44393876e+01 1.30219752e+01 1.63466344e+01 27 1.08611521e+01 3.40856650e-01 -1.48506700e+01 28 -8.21675418e+00 6.89095035e+00 -9.23594866e+00 29 -2.51294987e+01 9.85823180e+00 -4.71007508e+00 30 1.74031153e+00 -1.77482970e+01 3.28163958e+01 31 -1.17864761e+01 2.61861032e+01 2.51799901e+01 32 4.36061784e+00 -3.31853184e+00 -5.71243299e+00 MIXED STRUCTURE (pbc=False)-- Species = C Si (Configuration in file "config-F-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 49.3286148843 Forces: 1 -6.15042219e+01 -5.25382958e+01 -5.46375712e+01 2 6.72262573e+01 4.65992947e+01 -4.26655835e+01 3 1.40165734e+01 -3.88351552e+01 1.51008704e+01 4 -4.02436589e+01 5.55410003e+01 3.04008960e+01 5 6.60377810e+00 -5.05656930e+00 9.96664151e-01 6 7.69666986e+00 -3.56875394e+00 -3.73402227e-01 7 9.72313145e+00 -1.07211457e+01 -1.75671623e+01 8 8.12750428e-01 -1.77325532e+01 1.01934856e+01 9 -1.16707505e+00 2.61642347e+00 3.69411686e+00 10 -1.58387413e+01 5.56920416e+00 -1.36764759e+01 11 2.12356291e+00 -9.06933790e+00 1.92680612e+00 12 -1.07340269e+01 2.76862500e+01 -3.37376375e+01 13 5.68299114e+00 1.23222950e+01 -2.29544411e+01 14 -1.10871990e+00 -3.18732837e-01 3.28367318e-02 15 1.26866250e+01 3.65263454e+00 1.19031865e+00 16 7.64938386e+00 1.48596681e+01 4.79558119e+00 17 -2.75053828e+01 -3.28167123e+01 2.18067791e+01 18 1.56927120e+01 3.38896513e+01 -7.67328181e+00 19 -4.54158858e+00 -2.20118086e+01 2.64902472e+01 20 -1.41151865e+01 4.46737580e+00 6.50949083e+00 21 -3.26279761e+00 -2.99345333e+01 -4.66736099e+00 22 2.86875850e+01 1.91328241e+01 -1.66900950e-01 23 4.88463757e+00 -7.78358211e+00 6.02450692e+00 24 -6.30621785e+00 4.46924797e+00 1.60168015e+01 25 -4.44073447e+00 -3.31635114e+01 1.93443310e+01 26 4.10883270e+00 1.30381163e+01 4.63354459e+00 27 -1.81657336e+00 -2.43705439e+00 6.16534103e+00 28 -7.40564846e-01 6.00933660e+00 1.17146661e+01 29 -2.39248485e-01 9.83684938e+00 4.15944992e+00 30 2.71259013e-01 5.79492118e-01 5.09282474e+00 31 -4.27311000e+00 4.43514509e+00 3.53504521e+00 32 9.97109873e+00 1.28293701e+00 -1.70478620e+00 MIXED STRUCTURE (pbc=True)-- Species = C Si (Configuration in file "config-T-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 109.048347239 Forces: 1 -7.05560151e+01 -4.31213292e+01 -4.87208107e+01 2 6.86529817e+01 5.32523697e+01 -3.23587396e+01 3 1.18380603e+01 -2.84846952e+01 1.54599895e+01 4 -2.09881470e+01 7.23584386e+01 3.16363231e+01 5 1.02415023e+01 4.84629476e+00 -8.24698613e+00 6 2.74133829e+00 -5.83028797e+00 -2.25451554e+00 7 -3.21705994e+01 -6.41088378e+00 -2.25846668e+01 8 3.53662612e+00 -1.77391977e+01 1.22452983e+01 9 -2.63905396e+00 1.16262215e+00 -4.78057304e+00 10 -1.86541364e+01 -1.66838639e+00 1.28335521e+01 11 1.61167175e+00 -3.23709594e+00 2.02457947e+00 12 -2.65014951e+00 6.78447317e-01 -4.35422655e+01 13 4.87049707e+00 8.17278653e+00 -1.79336634e+01 14 -1.44517533e+00 -4.95573441e+00 -4.31269446e+00 15 6.51145884e+00 -1.35475405e+00 -8.37887994e-02 16 6.35736952e+00 -1.21281165e+00 7.68792604e+00 17 -5.43398930e+00 -1.73438788e+01 4.02319017e+01 18 1.52884774e+01 3.55672898e+01 -9.56270562e+00 19 1.84786284e+01 -3.10889296e+00 9.58739240e+00 20 -1.33672756e+01 8.07207657e+00 8.44149763e+00 21 -9.43609928e-01 -2.13717798e+01 -2.39804058e+00 22 1.94679212e+01 1.94375275e+01 9.50398975e-01 23 2.43793530e+00 -8.30327276e+00 8.58549451e+00 24 -6.92936722e+00 2.03829937e+00 1.66030732e+01 25 4.40600237e+00 -3.54228359e+01 2.25194547e+01 26 7.44831094e+00 -1.48139499e+00 2.53391258e+00 27 -4.48985430e+00 -9.86449794e+00 -1.77726804e+00 28 -2.18753904e+01 -1.40526362e+01 5.12669359e+00 29 -1.33982361e+00 1.04656778e+01 3.75511638e+00 30 -5.24246381e+00 2.79485992e+00 1.00134865e+01 31 5.11863678e+00 5.72875553e+00 4.10455513e+00 32 1.97176325e+01 3.88920149e-01 -1.57839276e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==23940== Memcheck, a memory error detector ==23940== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==23940== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==23940== Command: python runner2.py Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_001 ==23940== ==23940== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==23940== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==23940== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==23940== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23940== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23940== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23940== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23940== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23940== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23940== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==23940== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==23940== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==23940== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==23940== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==23940== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==23940== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==23940== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==23940== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==23940== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==23940== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==23940== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==23940== ==23940== HEAP SUMMARY: ==23940== in use at exit: 4,040,223 bytes in 5,778 blocks ==23940== total heap usage: 147,244 allocs, 141,466 frees, 59,052,432 bytes allocated ==23940== ==23940== LEAK SUMMARY: ==23940== definitely lost: 0 bytes in 0 blocks ==23940== indirectly lost: 0 bytes in 0 blocks ==23940== possibly lost: 162,822 bytes in 96 blocks ==23940== still reachable: 3,877,401 bytes in 5,682 blocks ==23940== suppressed: 0 bytes in 0 blocks ==23940== Rerun with --leak-check=full to see details of leaked memory ==23940== ==23940== For counts of detected and suppressed errors, rerun with: -v ==23940== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2415 from 157) ================================================================================ 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.