!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Mendelev_Sordelet_CuZr__MO_120596890176_004 Supported species : Cu Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 14.9708948154 Forces: 1 -1.50365670e+01 -3.28249939e+01 -4.98012818e+01 2 -1.01072776e+01 1.18334108e+01 -5.79916786e+00 3 2.68449594e+01 -2.45359357e+01 1.58707426e+01 4 -1.62833452e+01 5.37497620e+01 3.25490114e+01 5 9.01636414e+00 -1.42964227e+01 -1.83379831e+00 6 2.37796914e+00 3.75164267e-01 -2.82607244e+00 7 4.40391790e+00 -3.88873846e+01 -4.74969626e+01 8 -2.98557188e+01 -2.62088723e+01 1.02698864e+00 9 -7.20142911e+00 -2.09189870e+01 -2.78376681e+01 10 -3.01900268e+00 1.47114759e+01 -1.75567153e+01 11 -2.30345488e+01 -1.61215437e+01 5.62856011e+00 12 -5.50474527e+00 1.91901243e+01 2.02314646e+01 13 -1.97794959e+01 -8.91143616e+00 -6.26072129e+01 14 9.68302618e+00 8.98440852e+00 -3.11701110e+00 15 7.03548988e+01 1.55481323e+01 1.69720428e+01 16 1.59654100e+01 4.69670397e+01 1.14759024e+01 17 -7.45327001e+00 -2.70885149e+01 -2.84891103e+01 18 4.70798584e+00 2.68330129e+00 4.64571000e-01 19 2.93560660e+00 -3.45862727e+00 3.37951438e+00 20 -1.62103100e+00 2.49898006e+01 2.93868460e+01 21 -2.26632147e+01 -1.04768812e+01 9.16651645e+00 22 2.23144320e+01 3.26088064e+01 2.59917279e+01 23 9.24277151e+00 -8.39069087e-01 1.71858170e+01 24 -8.57212967e-01 1.55556867e+00 2.19730201e+00 25 -3.28301100e+00 -4.75297946e+00 3.57376241e+00 26 -2.47138441e+01 1.73889518e+01 -1.08231887e+01 27 2.90849386e+01 -4.28988276e+01 1.25452653e+01 28 -3.99685140e+01 3.71390756e+01 -6.80583567e+00 29 -3.24151032e+00 -2.44223037e+01 3.09674534e+01 30 3.05914221e+00 4.23776678e+00 2.07741726e+00 31 2.07646656e+00 1.35926006e-01 1.81550936e+00 32 2.15558496e+01 4.54406461e+00 2.24876099e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 86.2155542479 Forces: 1 9.05744999e+00 -5.13812671e+01 -4.68680240e+01 2 -1.10617577e+01 1.23183968e+01 -2.89040408e+00 3 2.72263433e+01 -1.92023198e+01 1.74134426e+01 4 -8.98337497e+00 5.47717180e+01 3.39033986e+01 5 1.26474122e+01 -8.21200074e+00 -1.21188738e+00 6 -2.38699591e+01 2.86580277e+01 1.16917019e+01 7 1.77067282e+00 -3.78963707e+01 -4.82409592e+01 8 -3.05151874e+01 -2.59834611e+01 1.17837142e+00 9 -2.80371841e+01 -2.62973810e+01 1.32556605e+01 10 -6.88886131e+00 9.39820016e+00 -1.52494526e+01 11 -2.29889714e+01 -1.67884007e+01 5.98205241e+00 12 -4.46005258e+00 1.61355651e+01 2.07966985e+01 13 -1.95498840e+01 -1.01822671e+01 -6.03891187e+01 14 8.19605375e+00 9.63818327e+00 -3.69006211e+00 15 6.77797699e+01 1.49475588e+01 1.66376932e+01 16 1.56967010e+01 4.40341519e+01 1.20922494e+01 17 4.14976387e+01 -7.23093553e+01 -1.82153777e+01 18 6.24763358e+00 3.28859847e+00 3.96291975e-01 19 2.59696240e+00 2.40639363e+00 4.45182664e+00 20 5.11609271e+01 5.47802284e+01 3.01621815e+01 21 -2.31711543e+01 -6.75815022e+00 9.92815853e+00 22 -2.58286886e+01 7.77009119e+01 9.28619127e+00 23 -4.54347070e+01 -3.90188848e+01 3.99088128e+00 24 -1.74791906e-01 2.49896337e+00 -1.21969963e+00 25 6.09415272e-01 -5.15275996e+00 3.85074846e+00 26 -2.44434351e+01 1.24443825e+01 -1.31988525e+01 27 5.19175822e+01 -4.78365231e+01 -1.87757475e+01 28 -4.27182877e+01 4.22706924e+01 -1.86294292e+01 29 -3.59707817e+00 -2.48204568e+01 3.09179542e+01 30 1.26725788e+00 2.79373839e+00 2.67983996e+00 31 8.21187229e-01 4.24090084e-01 1.08849503e+00 32 2.32303681e+01 3.32979736e+00 1.88751773e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zr (Configuration in file "config-F-Zr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 145.161188426 Forces: 1 -1.18891916e+01 -1.09504820e+01 -4.39462851e+00 2 1.91220062e+01 -1.07513519e+01 -1.78385097e+01 3 -1.11722057e+01 -1.74610333e+01 -1.07794027e+01 4 -5.84383843e+01 -4.92478238e+01 -2.70184667e+01 5 -1.06435455e+01 -1.53870354e+01 -3.16088765e+01 6 3.26083958e+01 -9.44246465e+00 -2.66331598e+01 7 2.44798897e+01 -2.52677789e+01 9.29100284e+00 8 -2.02377670e+01 -3.99703729e+00 8.58910472e+00 9 -3.57607517e+01 -5.99948959e+00 -3.37183247e+01 10 2.14446339e+01 3.42511966e+01 -4.22373701e+01 11 2.38307477e+01 2.22031098e+01 -2.81795860e+01 12 -4.06697871e+01 4.40747226e+01 1.06394261e+01 13 -1.29554412e+01 -7.36535800e+00 -3.68951244e+01 14 1.20360056e+01 1.51583634e+01 -1.05241311e+01 15 3.48547698e+01 -1.22405998e+01 -1.20744822e+01 16 7.90726141e+00 4.29911208e+01 -1.32842532e+01 17 -5.84111976e+00 -5.92363907e+00 5.76369120e-01 18 1.86200458e+01 -4.60429767e+01 2.74695868e+01 19 -2.52223951e+01 -3.02063866e+01 3.03366501e+01 20 -3.44917857e+01 -9.24857855e+00 1.91310312e+01 21 1.68382764e+01 -2.69677349e+01 -1.65805250e+01 22 2.44392079e+01 6.92730661e+00 1.28459259e+01 23 1.04049623e+01 -5.68918590e+00 1.11034911e+01 24 4.64589828e+01 -1.11194220e+01 1.90195397e+01 25 -4.99734646e+01 1.97715820e+01 3.48975690e+01 26 -3.53836550e+01 4.84325244e+01 2.04103745e+01 27 -1.99356342e+01 4.03527051e+01 3.36705844e+01 28 -3.22488239e+00 3.51176111e+00 3.62722506e+00 29 3.75795713e+01 -2.18479391e+01 6.47086056e+00 30 2.01938185e+01 3.55605010e+01 1.57539857e+01 31 1.57814758e+01 -1.43244178e+01 1.93161293e+01 32 9.23996007e+00 2.62458418e+01 2.86179845e+01 MIXED STRUCTURE (pbc=False)-- Species = Cu Zr (Configuration in file "config-F-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 198.339792933 Forces: 1 -1.92894955e+01 -1.67515937e+01 -1.42203597e+01 2 -1.65440984e+01 1.66641645e+01 -6.60336009e+01 3 -1.36749709e+01 -5.51058138e+01 5.83222640e+00 4 -2.38119159e+01 -8.18351936e+00 -1.03860742e+01 5 4.31919301e+00 -2.87890463e+01 -2.98939695e+01 6 3.76768595e+01 3.97420859e+01 -7.28635284e+01 7 2.81882729e+01 -7.34804272e+01 4.55010918e+01 8 1.45775180e+01 -3.27341681e+01 -4.96460880e+01 9 -2.63857023e+01 -8.84445009e-01 -1.88670930e+01 10 -6.23894290e+00 2.58759596e+01 -3.01344921e+01 11 -1.46033376e+01 1.47811253e+01 -1.12543860e+01 12 -2.01737819e+01 1.88024538e+01 -1.56266919e+01 13 -3.66361453e+00 4.40501381e+00 -4.69084657e+01 14 4.63842422e+00 2.42738910e+00 -3.65277720e+00 15 5.23913084e+01 1.43199735e+01 4.52748716e+00 16 9.05432501e+00 3.96442393e+01 8.54772733e+00 17 -5.18077989e+01 -4.75387994e+01 -4.93686539e+00 18 -4.90339329e+01 1.69296552e+01 -1.95922953e+01 19 -2.26108049e+01 -6.32036578e+01 8.93235436e+01 20 -2.70726673e+01 9.78381373e+00 1.65324503e+01 21 6.13003244e+01 -5.36309713e+01 -2.88355990e+01 22 4.06939025e+01 -1.40188294e+01 2.04448080e+00 23 2.18036120e+01 -1.30344908e+01 1.53921478e+01 24 5.37739778e+01 -2.03994564e+01 4.84242380e+01 25 -4.91896373e+01 1.36710821e+01 2.89419427e+01 26 1.60072708e+01 2.50012069e+01 1.65615783e+01 27 -4.02454447e+01 7.48033629e+01 4.89721905e+01 28 -1.91184773e+00 4.54042088e+00 4.32036334e+00 29 2.07060542e+01 7.80049591e+01 5.48073092e+01 30 1.00867038e+01 8.79447542e+00 5.10115816e+00 31 9.33427873e+00 1.00596162e+01 2.07717219e+01 32 1.70596849e+00 9.50422130e+00 7.25062892e+00 MIXED STRUCTURE (pbc=True)-- Species = Cu Zr (Configuration in file "config-T-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Energy = 865.197799609 Forces: 1 -2.98177940e+01 -1.18621347e+01 6.20971410e+01 2 -2.27385604e+01 3.56712771e+01 -1.80736517e+01 3 -4.48025143e+01 -5.20595608e+01 3.35922614e+01 4 -3.79091291e+00 4.16144598e-03 -3.03849780e+00 5 2.60519443e+01 -1.35553643e+01 -7.81500974e-01 6 1.86207991e+01 1.35101159e+01 -5.40093999e+01 7 1.33723837e+01 -5.92855960e+01 4.15986120e+01 8 1.77898827e+01 -3.31554597e+01 -4.89581256e+01 9 5.03571273e+00 7.22666052e+00 -1.51029475e+00 10 9.11206079e+00 -1.10446116e+01 1.35911545e+01 11 -1.37976876e+01 1.49881608e+01 -6.10987038e+00 12 1.02554026e+00 4.09964066e+00 -4.61150141e+01 13 7.16529622e+00 1.16288087e+01 -5.18880431e+01 14 -1.26198418e+00 -3.54039046e+01 3.63621405e+00 15 5.74820106e+01 3.13325130e+01 8.29512496e-01 16 4.90593666e+00 5.10771337e+00 3.14161958e+01 17 -7.15614416e+01 -3.16990496e+01 -8.63098976e+00 18 -5.60752172e+01 3.88030725e+01 -5.38005066e+01 19 2.85204102e+00 -8.68056302e+01 5.06215617e+01 20 -7.32804772e+01 5.80630658e+01 -3.33723765e+01 21 8.88714375e+01 -7.21075041e+01 -4.75887150e+01 22 4.44735812e+01 -1.57417521e+01 2.13647546e+01 23 9.46168525e+00 1.07947611e+00 -1.53918973e+01 24 1.18154456e+02 2.50849897e+01 3.07719935e+01 25 -1.90206674e+01 1.36923293e+01 3.92367148e+01 26 2.54363580e+01 4.43914073e+00 8.05144062e+00 27 -6.00666529e+01 1.13582774e+02 2.04350153e+01 28 -3.98416946e+01 -4.45830187e+01 -4.45559077e+01 29 2.35810977e+00 9.24711643e+01 4.20151417e+01 30 -2.36792431e+01 5.04600582e+00 2.65439310e+01 31 -3.42554425e+00 1.75142487e+01 1.15276918e+01 32 1.09911560e+01 -2.60417321e+01 -3.50454483e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3186== Memcheck, a memory error detector ==3186== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==3186== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==3186== Command: python runner2.py EAM_Dynamo_Mendelev_Sordelet_CuZr__MO_120596890176_004 ==3186== * Error: at line 626 in EAM_Implementation.hpp Message: Particle has density value outside of embedding function interpolation domain KIM_STATUS_MSG: unsuccessful completion * Error: at line 626 in EAM_Implementation.hpp Message: Particle has density value outside of embedding function interpolation domain KIM_STATUS_MSG: unsuccessful completion ==3186== ==3186== HEAP SUMMARY: ==3186== in use at exit: 4,107,281 bytes in 5,849 blocks ==3186== total heap usage: 67,914 allocs, 62,065 frees, 95,337,094 bytes allocated ==3186== ==3186== LEAK SUMMARY: ==3186== definitely lost: 0 bytes in 0 blocks ==3186== indirectly lost: 0 bytes in 0 blocks ==3186== possibly lost: 173,871 bytes in 107 blocks ==3186== still reachable: 3,933,410 bytes in 5,742 blocks ==3186== suppressed: 0 bytes in 0 blocks ==3186== Rerun with --leak-check=full to see details of leaked memory ==3186== ==3186== For counts of detected and suppressed errors, rerun with: -v ==3186== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2419 from 125) ================================================================================ 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.