Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:01:37) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SiII_CSi__MO_408791041969_000 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 = -59.5287244283 Forces: 1 1.62250948e+00 -2.79565394e-02 2.33710889e+00 2 1.64803742e+00 -4.44251917e+00 4.31418456e-01 3 -2.43408435e+00 -6.06807023e-01 -1.80886541e+00 4 1.48864790e+00 5.47047082e-01 1.15353689e+00 5 2.08982644e+00 9.36087060e+00 -2.29731758e+00 6 -3.94960442e+00 -7.41850361e+00 7.10925598e+00 7 -7.55588793e+00 -7.68231467e+00 -2.35733373e+01 8 -6.50545620e+00 5.35761640e+00 -5.35943164e+00 9 -8.75361644e-01 7.82330256e+00 6.17266611e+00 10 -4.56834347e-01 -1.60915363e+00 -3.41860574e+00 11 -1.17352019e+01 -1.18704289e+01 1.86672294e+00 12 -1.08009414e+00 -5.59618781e+00 -4.55780395e+00 13 2.16779309e+00 2.09073828e+00 -5.28084193e+00 14 -6.52252487e-01 -1.98610391e+00 2.91527272e-01 15 7.60993730e+00 2.08432035e+00 1.39644901e+00 16 7.81374870e+00 1.21898756e+01 1.02866298e+00 17 1.47205032e+00 -3.28700113e-01 7.78348570e-01 18 -1.27745644e+00 -1.08395819e+00 3.14309289e-01 19 -9.08117989e-01 2.36836369e+00 -1.84175482e+00 20 6.62585712e-01 6.67320458e-02 -1.01949584e+00 21 -2.69657076e+00 7.39787687e+00 1.24683443e+01 22 1.60483848e+01 4.71793620e+00 2.61048917e+01 23 -1.51314629e+00 1.35413230e+00 -5.20587472e+00 24 3.86238062e+00 -9.02140394e+00 -9.45943286e+00 25 -9.50482545e-01 8.17928915e-01 -6.17668881e-01 26 1.82426884e+00 5.31167690e-01 1.19760957e-01 27 -8.71800936e+00 -6.74980448e+00 1.98684822e+00 28 -2.19067801e-01 -9.35179524e-01 1.09766517e-01 29 -5.62693240e-01 -2.40881003e-01 6.31482021e+00 30 -3.26244856e+00 -8.83992481e+00 5.93034441e+00 31 -6.23765574e+00 1.36488422e+01 -1.02829636e+01 32 1.32802555e+01 -1.91692347e+00 -1.19138854e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -75.2583761765 Forces: 1 2.18616479e+00 4.50415748e+00 -1.75313730e+00 2 5.69307520e+00 -3.29428580e+00 -7.96846439e+00 3 -2.96315394e+00 -2.06140745e+00 -1.57427133e+00 4 2.24079884e+00 4.29425580e-01 3.08397353e+00 5 1.86561270e+00 6.66114344e+00 -3.24270448e-01 6 -6.43041661e+00 -7.90783814e+00 6.93665133e+00 7 -9.90980163e+00 -9.08949842e+00 -2.28067273e+01 8 -4.91084990e+00 4.51709249e+00 -4.17199373e+00 9 4.89805324e-01 2.51090233e-01 4.01162858e+00 10 6.19749552e+00 5.13450659e+00 -5.17461792e+00 11 -1.21633388e+01 -1.20582910e+01 1.92282345e+00 12 4.20290531e+00 1.34632824e+00 2.42429312e+00 13 4.89068757e+00 -2.39358148e-01 -6.19769502e+00 14 3.94743738e-01 1.25787159e+00 -7.35356068e+00 15 2.34457371e+00 -3.33677397e+00 2.40219908e+00 16 7.92830487e+00 1.21768073e+01 1.40727060e+00 17 3.54955848e+00 -3.79523091e+00 1.90161386e+00 18 -2.72737756e-01 -1.34489089e+00 1.17655184e+00 19 -4.89284424e+00 3.92567507e+00 -5.98052811e+00 20 4.43333434e+00 -5.61885859e-01 6.24642171e-01 21 -1.63853363e+00 6.50959125e+00 1.16971389e+01 22 1.16414328e+01 1.05662390e+01 2.19829906e+01 23 -3.26173555e+00 -1.10342621e-01 -5.53267196e+00 24 -1.98297509e+00 -6.18038555e+00 -1.76948558e+00 25 -2.45413505e+00 1.82847257e+00 -1.92925030e+00 26 3.49930621e-01 2.95831949e+00 -7.13407519e-02 27 -4.77822924e+00 -9.69963320e+00 -4.77141552e+00 28 -6.49119782e+00 1.77062906e+00 7.00239773e+00 29 6.19275815e-01 -4.90652940e-02 7.20663421e+00 30 1.83360196e+00 -7.24507562e+00 3.03271847e+00 31 -7.28217823e+00 8.31558499e+00 -7.76449200e+00 32 8.57082591e+00 -5.17897148e+00 8.33039487e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 216.263870319 Forces: 1 -7.81138157e+00 -6.28909212e+00 -3.39274388e+00 2 8.08474160e+00 -8.11083615e+00 -1.59594510e+01 3 -7.24839851e+00 -3.44011956e+01 -2.90663884e+00 4 -4.69960039e+01 1.59455644e+00 -4.66562671e+01 5 -2.09783854e-01 -1.63071525e+01 -1.30894284e+01 6 1.79759055e+01 -7.76182818e+00 -1.87552309e+01 7 5.27614504e+01 -3.41238607e+01 -4.87076029e+01 8 9.68648856e+00 2.50902548e+01 -3.90667329e+01 9 -2.38978178e+01 1.01037576e+01 -2.22080818e+01 10 -1.78305035e+01 2.09749821e+01 -1.79014827e+01 11 2.57756865e+01 3.33242348e+01 -2.38131557e+01 12 -2.51865848e+01 4.68962386e+01 -6.08430368e+01 13 -3.68171280e+01 -2.85804215e+01 -6.11153050e+01 14 1.99128582e+01 3.43282850e+01 -1.98572861e+01 15 4.83507617e+01 -1.97603483e+01 4.89800390e+01 16 -2.70111598e+01 2.37007519e+01 -1.00256626e+01 17 -5.55289028e+01 -5.68425263e+01 1.75179469e+01 18 4.18896736e+01 1.85769135e+01 -1.27779939e+01 19 1.43770691e+01 -4.97356352e+01 4.03613767e+01 20 -4.19338322e+01 2.53858043e+01 3.15263413e+01 21 -6.67901517e+01 -7.49278308e+01 2.61961126e+01 22 4.82014452e+01 3.68139704e+01 4.20578124e+00 23 1.11060114e+01 -1.50068309e+01 1.53970600e+01 24 1.49869647e+01 -1.47268821e+00 4.55190153e+01 25 -4.66453917e+01 -5.05875461e+01 4.69806069e+01 26 2.89576993e+01 3.17829224e+01 1.25932270e+01 27 -3.34947628e+00 -1.43062840e+00 3.27791725e+01 28 -1.57544348e+01 1.53452078e+01 2.56249682e+01 29 1.25482782e+01 8.86180762e+00 -1.45713802e+01 30 4.13231734e+01 1.95275020e+01 3.70704414e+01 31 2.09047445e+01 4.06531352e+01 3.22606795e+01 32 6.16799942e+00 1.23780965e+01 1.46347124e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 541.331397284 Forces: 1 4.79158675e+00 1.76045667e+01 2.38288610e+01 2 1.53321349e+01 1.16456377e+00 6.22896027e+01 3 -3.50024105e+01 1.07566301e+01 -4.46866142e+00 4 5.48895900e+00 2.43160193e+01 -3.87804837e+01 5 -5.81786141e+00 -2.29527342e+01 3.26523122e+01 6 -1.45794937e+01 -6.32372886e+00 -3.55021168e+01 7 -1.24464858e+01 -2.97986629e+01 -8.80377559e+01 8 7.55343895e+00 3.03301801e+01 -3.77997596e+01 9 -1.96715879e+01 1.98216233e+00 1.02228259e+01 10 -1.11282199e+01 1.93729840e+01 1.07012586e+01 11 3.72721691e+01 3.04086531e+01 -1.93239678e+01 12 1.35815249e+01 3.54980640e+01 -6.75862183e+01 13 -3.82330483e+01 -3.10330469e+01 -5.31153897e+01 14 5.21490380e+00 8.80222839e+00 -8.96600255e+00 15 2.29505883e+01 -2.69292460e+01 4.46275875e+01 16 -6.01653797e+00 -1.46247859e+01 -6.22275983e+00 17 9.57790801e+00 -5.73538231e+01 3.43127266e+01 18 6.48949704e+01 2.42171770e+01 -2.30256571e+01 19 2.87442958e+01 -6.45930722e+01 -4.98331185e+00 20 -3.35142788e+01 1.33913345e+01 9.04552152e+00 21 -7.60156628e+01 -4.54736077e+01 2.76883165e+01 22 1.00794502e+01 6.48998238e+01 7.48006607e+00 23 1.11650516e+01 -7.66385537e+00 -1.03579159e+00 24 1.77941775e+01 2.48330457e+01 9.13393480e+00 25 -2.37679650e+01 -6.18548395e+01 4.51141002e+01 26 2.76897572e+01 1.70658979e+01 1.86967609e+01 27 1.08838343e+01 -5.56200296e+00 3.97239812e-01 28 -1.75425435e+01 1.41482826e+01 -7.40990124e+00 29 1.07519488e+01 8.37952298e+00 -1.67059472e+01 30 9.37387517e+00 -2.87722135e+01 4.23613499e+01 31 -2.00463568e+01 5.86827725e+01 3.76501482e+01 32 6.41877732e-01 -2.91828951e+00 -3.23888778e+00 MIXED STRUCTURE (pbc=False)-- Species = C Si (Configuration in file "config-F-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 29.405615286 Forces: 1 -4.66962251e+00 4.51250985e+00 -3.81825611e+00 2 -1.20149517e+01 1.13617484e+01 -1.60960760e+01 3 -3.22478159e+01 -1.83268610e+01 3.15524218e+01 4 -3.38031404e+00 2.09563923e+00 -9.83855886e+00 5 3.27499329e+01 -3.69150378e+01 -4.32072114e+01 6 2.03874774e+01 -1.17399500e+01 -3.05228062e+01 7 1.03113371e+01 -1.59564123e+01 -1.29768121e+01 8 -2.14072829e+01 1.19937605e+01 5.12491345e+00 9 -1.35040964e+00 -2.21231915e+00 -4.04178273e+00 10 -1.96588833e+00 -2.22265828e+00 -6.84120317e+00 11 -3.35325426e+00 -6.55339933e+00 4.61810753e+00 12 -9.25247223e+00 1.41189869e+01 -1.04727295e+01 13 -1.10298000e+01 -3.67738779e-01 -2.36875618e+01 14 1.06897758e+01 7.43689768e+00 -6.68320435e+00 15 3.65359010e+01 2.44916760e+01 6.75806070e+00 16 1.57891321e+01 1.34272381e+01 -3.77315505e+01 17 -1.03205614e+01 -9.02142073e+00 1.37337539e+00 18 6.13838573e+00 -3.33333561e-01 2.84551601e+00 19 2.49401044e+00 -9.18697101e-02 -9.72991835e-01 20 -5.44027514e+00 -3.43975988e+00 1.24649535e+01 21 -3.62838665e+00 -7.82430674e+00 1.83784787e+01 22 2.30690838e+01 -1.52764825e+01 9.07870769e+00 23 2.90958396e+00 -6.94667517e+00 4.64783356e+00 24 -1.75191716e+00 -5.48859328e+00 7.30060720e+00 25 -8.48162508e+00 -6.36647529e+00 4.97570973e+00 26 -2.26343642e+01 1.66768749e+01 3.39159148e+01 27 -5.82692606e-01 -9.67967834e-01 9.49296127e+00 28 -9.29077014e-02 -8.87525733e-01 1.59249346e-01 29 -3.74264764e+01 1.94435350e+01 1.42166152e+01 30 1.91618968e+01 1.01115548e+01 1.16128998e+01 31 1.14178113e+01 1.35949514e+01 2.12484092e+01 32 -6.23310541e-01 1.67341429e+00 7.12600975e+00 MIXED STRUCTURE (pbc=True)-- Species = C Si (Configuration in file "config-T-CSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 122.822164711 Forces: 1 -3.54050578e+00 -2.25116021e+00 2.19125072e+00 2 -1.40406846e+01 1.00237464e+01 -1.15329646e+01 3 -3.96215065e+01 1.35648941e+01 2.22096191e+01 4 4.75926094e+00 1.79878183e+00 -7.46151967e+00 5 3.65634517e+01 -8.29037619e+00 -6.29777498e+01 6 -2.42322036e+00 -3.71595698e+01 -1.50762039e+01 7 1.01839538e+01 -1.81666685e+00 -9.88675448e+00 8 -2.22019005e+01 1.61543225e+01 6.45726765e+00 9 4.04374549e+01 1.33476590e+01 -1.70235885e+00 10 -1.79409581e+00 -4.97719599e-01 -7.57423783e+00 11 -1.77088718e+00 -5.15075303e+00 2.16289476e+00 12 1.17638632e+01 1.09911076e+01 2.22681639e+00 13 -1.01257476e+01 -2.49248039e+00 -1.70242491e+01 14 -1.35387076e+01 1.09469422e+01 -2.66745741e+01 15 1.44045951e+01 2.25973395e+01 5.22263818e+00 16 2.31036969e+01 -3.21647836e+01 -2.41947111e+01 17 -9.67104882e-01 -5.49357655e+00 2.36738024e+00 18 1.35503025e+00 -2.17228290e+00 4.76436297e-01 19 2.75111457e+00 -3.98101379e-01 -4.32534919e+00 20 2.63642882e+01 -4.18802094e+00 -1.98128568e+00 21 -6.93749834e+00 -6.74574828e-01 1.99808989e+01 22 1.35525187e+01 -1.99666914e+01 6.07653550e+00 23 -9.12982391e+00 -2.18071188e+01 1.17596511e+01 24 -1.29981001e+00 -5.45000627e+00 1.67814121e+00 25 1.22655625e+01 -1.82445335e+00 1.24598580e+01 26 -2.36175451e+01 -1.79939029e+00 5.00933810e+01 27 4.33704224e-01 -6.97013318e-01 7.40861699e+00 28 6.36064454e-01 3.42148737e+00 2.56645544e-01 29 -3.81472950e+01 1.99180032e+01 1.47452779e+01 30 8.72547680e+00 -5.45011840e+00 1.98599460e+01 31 -1.45609351e+01 3.22388992e+01 2.25789798e+00 32 -3.58276802e+00 4.74167506e+00 5.20804866e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26448== Memcheck, a memory error detector ==26448== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26448== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26448== Command: python runner2.py Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_000 ==26448== ==26448== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26448== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26448== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26448== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26448== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26448== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26448== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26448== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26448== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26448== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26448== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26448== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26448== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26448== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26448== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26448== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26448== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26448== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26448== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26448== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26448== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26448== ==26448== HEAP SUMMARY: ==26448== in use at exit: 4,040,223 bytes in 5,778 blocks ==26448== total heap usage: 151,947 allocs, 146,169 frees, 59,454,329 bytes allocated ==26448== ==26448== LEAK SUMMARY: ==26448== definitely lost: 0 bytes in 0 blocks ==26448== indirectly lost: 0 bytes in 0 blocks ==26448== possibly lost: 162,822 bytes in 96 blocks ==26448== still reachable: 3,877,401 bytes in 5,682 blocks ==26448== suppressed: 0 bytes in 0 blocks ==26448== Rerun with --leak-check=full to see details of leaked memory ==26448== ==26448== For counts of detected and suppressed errors, rerun with: -v ==26448== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2413 from 156) ================================================================================ 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. === Verification check vc-memory-leak end (2017-12-16 10:02:13) ===