!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hepburn_Ackland_FeC__MO_143977152728_004 Supported species : C Fe 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 = -33.1719741128 Forces: 1 -1.41596773e+00 -7.93540066e+00 -5.31081386e+00 2 1.84693650e-01 -6.66677422e-01 -2.61364698e+00 3 1.81353679e-01 -2.83475969e+00 -8.91126701e-01 4 -3.26997390e+00 5.98110805e+00 3.45355275e+00 5 2.30893170e-02 -1.63583326e+00 -1.29548986e+00 6 1.90698024e+00 -9.31661891e-01 -8.44474187e-01 7 -3.00838583e+00 1.09332518e+01 1.15687518e+01 8 1.40305876e+01 7.76021036e+00 7.67246073e+00 9 -1.60980814e+00 5.77039485e-01 -2.62577115e+00 10 2.96862647e+00 1.70568055e+00 1.94354516e+00 11 4.39909670e+00 7.35108084e+00 5.66670185e+00 12 -3.06680207e+00 2.53227381e+00 -5.68695700e-01 13 -2.20109920e-01 1.14763352e+00 5.16451816e+00 14 4.42487485e+00 6.24447068e-01 1.75272483e+00 15 -1.22218528e+01 4.25554359e-01 -5.18679105e-01 16 -5.86187977e+00 -1.11239853e+01 9.87554923e-01 17 -2.32876594e+00 -2.04795887e+00 3.96031727e-01 18 -6.88645248e-01 -2.40487501e-01 8.32316794e-02 19 -3.74188754e-01 -2.80762721e+00 1.90777502e+00 20 -2.77157207e+00 -4.19383758e-02 2.46350848e+00 21 5.02580104e+00 -6.24423488e-01 -5.05972383e+00 22 -7.67909274e+00 -6.70791012e+00 -1.00342766e+01 23 1.63398231e+00 -7.94983069e-01 1.38607687e+00 24 3.63872383e-01 -1.63184323e-01 3.21080818e+00 25 2.84108269e+00 4.17507849e+00 -4.11407654e-01 26 1.06224153e+00 -8.99153861e+00 -1.34776934e+00 27 5.69549371e+00 1.92820627e+00 -9.99596508e-01 28 -2.94890508e+00 4.74953503e+00 -1.44008731e+00 29 6.67544670e+00 -1.28833455e+00 -7.97327023e+00 30 5.07024007e-01 -1.94449261e+00 2.90402366e+00 31 -9.09177058e+00 7.17342834e+00 -7.52544931e+00 32 4.63347364e+00 -6.28333100e+00 -1.10098748e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -4.05619782595 Forces: 1 -6.37197375e+00 -2.30661737e+00 -9.28060920e+00 2 4.62893133e-01 -3.26859323e+00 -5.25300064e+00 3 1.22199314e+01 -3.04930120e+00 -1.67852486e+00 4 -4.34944918e+00 -3.58574783e+00 1.53403134e+00 5 -5.84573872e-02 -2.64784887e-01 4.86481292e-02 6 1.06796608e+01 -7.55312488e+00 -2.73185205e+00 7 7.85587405e+00 -4.77440728e+00 -9.79346740e+00 8 2.52569814e+00 -2.27906385e+01 -6.68591830e+00 9 -5.17352745e+00 -7.54788498e+00 -1.76714002e+01 10 -9.77764664e+00 6.68171849e+00 -1.61446565e+01 11 -3.03548827e+01 -2.23084209e+00 -2.10976472e+01 12 -8.24579690e+00 3.19670008e+01 -1.42001082e+01 13 -3.34220869e+00 9.57962980e+00 -1.16490933e+01 14 2.71316475e+01 3.70237965e+00 -1.64529046e+01 15 6.66595662e+00 8.86128546e+00 -9.14875263e+00 16 -1.00778527e+01 7.23977196e+00 2.31565854e+01 17 -2.80089317e+01 -8.47442637e+00 -9.34428378e+00 18 -1.81275257e+00 -2.62674624e+01 -3.42350545e+01 19 1.53395531e+01 -1.42647153e+01 1.64012811e+01 20 -8.47586670e+00 3.91252140e+00 9.69602796e+00 21 -2.03514455e+01 -7.97093159e+00 -4.28882529e+00 22 9.90834796e+00 1.42178741e+00 9.40295133e+00 23 9.50554894e+00 -6.63467656e+00 1.25299247e+01 24 8.84808636e+00 4.33517636e+00 8.90477480e+00 25 -8.82516477e+00 -2.69317879e+01 1.59540134e+01 26 5.44768933e+00 1.04035397e+01 4.91157580e+00 27 3.05738094e+00 3.68478714e+01 3.31346748e+01 28 -2.05479739e+00 8.80698591e+00 1.27198326e+01 29 2.57576510e+01 9.34952098e+00 3.64762157e+01 30 2.64217285e+01 -1.98592801e-01 -2.30668783e+01 31 1.00618631e+00 -1.07029632e+00 3.84654134e+00 32 -2.55530801e+01 6.07564215e+00 2.40058985e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 74.7752081317 Forces: 1 -9.09216791e+00 3.65085664e+00 -1.09548385e+01 2 -3.29246505e+00 -1.22182426e+00 1.16123700e+01 3 9.67859139e+00 6.31177903e+01 -5.87155330e+01 4 1.92720616e+01 -2.39432263e+01 -5.50131055e+00 5 5.63339222e+00 7.30876161e+00 1.61087199e+01 6 5.73714892e+00 -1.53485171e+01 4.35088054e+00 7 9.64415921e+00 1.49826956e+01 1.63721360e+00 8 2.29430169e+00 -2.35095881e+01 -6.97721555e+00 9 2.84998917e+00 -7.94129733e+00 -1.99917560e+01 10 -1.34745126e+01 -8.30474568e+00 -1.73314534e+01 11 -2.98925892e+01 -5.14784421e+00 -2.22474567e+01 12 -1.27369112e+00 3.63730852e+01 -1.68960429e+01 13 -3.11283993e+00 1.56920520e+01 -5.80131224e+00 14 2.48781615e+01 -9.15776126e+00 -3.39628598e+01 15 -5.30633457e+01 6.07289388e+00 -3.06932044e+01 16 -1.22824313e+01 -6.98415346e-01 2.61030713e+01 17 -4.80375761e+01 1.77428508e+01 -4.09984263e+00 18 -1.19568809e+00 -2.50502511e+01 -3.65116736e+01 19 1.01087906e+01 -6.21681911e+00 1.96506143e+01 20 -9.01967392e+00 2.01834446e+00 3.23995681e+00 21 -2.28298191e+01 -8.14350389e-01 -8.87743066e+00 22 4.94580396e+00 -5.61796098e-01 1.23676797e+01 23 4.34617774e+01 4.44876215e+01 2.66992025e+01 24 1.44541026e+01 9.82371227e+00 -1.02259184e+01 25 3.07288495e+01 -2.04622721e+01 4.43255897e+01 26 2.94292488e+01 -7.32697525e+01 4.86962453e+01 27 3.95330933e+00 4.07552534e+01 3.04912961e+01 28 7.35516323e+00 9.33376674e+00 2.09369945e+01 29 2.61534367e+01 8.54092708e+00 3.72593623e+01 30 1.91030917e+01 -1.65842478e+01 -3.76613257e+01 31 -7.72478107e+00 -1.03297878e+00 -4.12896175e-02 32 -5.53897983e+01 -4.06349241e+01 2.30112673e+01 MIXED STRUCTURE (pbc=False)-- Species = C Fe (Configuration in file "config-F-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -18.8649198411 Forces: 1 6.93465501e-01 4.14759770e-02 -9.08380884e-01 2 -3.09676749e+01 1.06093926e+01 -3.59735114e+01 3 -2.26528775e+01 -2.67372079e+00 2.52891075e+01 4 1.25253627e+02 1.66701693e+00 1.35849619e+02 5 2.55843463e+01 -2.00634992e+01 -1.96326763e+01 6 2.25287256e+01 -4.01632804e+01 -2.34917995e+01 7 5.98552159e-01 -9.74420628e-01 -3.01897770e+00 8 2.57059024e+01 1.56001398e+01 3.24829595e+01 9 2.41810510e+00 1.06531808e+00 3.80662849e+00 10 2.51763428e+01 1.19946296e-01 -2.46392700e+01 11 -1.70149963e+01 3.31600142e-01 3.30202058e+00 12 -2.80755836e+01 -4.16163306e+00 2.07728902e+01 13 -4.79728912e+01 5.19223435e+00 -7.74271549e+00 14 1.35565189e+01 1.98128200e+01 -4.46015906e+00 15 1.31144861e+01 2.06183210e+01 3.29829663e+01 16 5.56739503e+00 3.65817565e+00 -1.96583980e+00 17 -3.60372138e+01 6.76974944e-01 -2.66164976e+01 18 -1.32283469e+02 -6.72689679e+00 -1.78843803e+02 19 2.50871767e+00 -1.63650373e+01 5.66443609e+01 20 -1.78931754e+01 1.58441702e+01 1.32299716e+01 21 3.53869842e+01 3.37228406e+00 -2.24852871e+01 22 6.83590337e-01 -8.34962044e+00 3.23256653e+00 23 -9.54626671e-01 5.17641757e-01 4.79144663e-01 24 3.03899272e+01 -2.13761475e+01 1.86723093e+01 25 1.20567615e+01 -1.77106611e+00 -3.37814479e+00 26 2.07058703e+02 -3.51436522e+02 1.35478518e+02 27 -5.99465502e+01 1.90943870e+02 -1.76574233e+02 28 -8.73072642e-01 4.35722149e-01 -1.75799901e+00 29 -1.70281033e+02 1.72757519e+02 4.37098015e+01 30 -4.37807932e+00 -1.49272992e+02 1.16289319e+02 31 1.62628793e+01 1.60287677e+02 -1.08925999e+02 32 4.78621326e+00 -2.17464714e-01 -1.80688824e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==5180== Memcheck, a memory error detector ==5180== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==5180== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==5180== Command: python runner2.py EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_004 ==5180== * 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 * 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 * Error: at line 626 in EAM_Implementation.hpp Message: Particle has density value outside of embedding function interpolation domain KIM_STATUS_MSG: unsuccessful completion ==5180== ==5180== HEAP SUMMARY: ==5180== in use at exit: 4,107,409 bytes in 5,849 blocks ==5180== total heap usage: 59,304 allocs, 53,455 frees, 151,880,853 bytes allocated ==5180== ==5180== LEAK SUMMARY: ==5180== definitely lost: 0 bytes in 0 blocks ==5180== indirectly lost: 0 bytes in 0 blocks ==5180== possibly lost: 173,311 bytes in 106 blocks ==5180== still reachable: 3,934,098 bytes in 5,743 blocks ==5180== suppressed: 0 bytes in 0 blocks ==5180== Rerun with --leak-check=full to see details of leaked memory ==5180== ==5180== For counts of detected and suppressed errors, rerun with: -v ==5180== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2409 from 127) ================================================================================ 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.