!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_HepburnAckland_2008_FeC__MO_143977152728_005 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 = -33.17197411281255 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=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -33.17197411281255 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 = -4.056197825948597 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 = -4.056197825948597 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 MIXED STRUCTURE (pbc=False)-- Species = C Fe (Configuration in file "config-F-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -33.20486531097559 Forces: 1 -2.23144049e+00 -1.71199201e+01 -1.82600272e+01 2 -8.31942217e-01 4.52903978e+00 4.26494921e+00 3 -1.71627715e+01 2.24509441e+00 -5.57072393e+00 4 -2.07931377e+00 1.38576162e+01 2.23798771e+01 5 1.44796995e+01 3.14291677e+00 -1.11778460e+01 6 4.30292239e-01 -1.36055714e+01 4.91605383e+00 7 -7.43061769e-01 7.93136341e+00 -7.10410544e+00 8 -3.47643634e+00 -2.92908595e+00 1.61598078e+00 9 -5.66397919e+01 -9.34256604e+00 -4.63335135e+01 10 -9.92661779e-01 2.73096027e+01 -1.36909356e+01 11 8.39543393e+01 -5.38233278e+01 4.90688928e+01 12 -1.84473372e+01 3.75909325e+01 -4.34715299e+00 13 -7.85555169e+00 -1.10605507e+00 4.05271219e+00 14 1.86410433e+01 -9.98176247e-01 -1.37429564e+01 15 -1.24613377e+00 -1.46579351e+00 1.11126479e+00 16 -1.78652841e+01 4.48288852e+00 1.20009007e+01 17 1.07539323e+00 1.29358655e+00 2.27697687e+00 18 -3.51163713e+00 3.82562019e+00 6.96531999e+00 19 -2.13163010e+01 -1.90143993e+01 -6.15550535e+00 20 -1.71573078e+01 -2.45517794e+01 -6.22497040e+00 21 8.83849801e+00 2.74556961e+00 1.95359586e+01 22 2.09109719e+00 -1.42207089e-01 -1.95321297e+00 23 2.09350156e+00 -3.30841859e+00 3.11116665e+00 24 3.23758942e+01 2.23409458e+01 -1.06703375e+01 25 -9.48134260e+00 -1.13166604e+01 -1.24782686e+01 26 8.14124872e+00 9.70513477e+00 -5.56438560e-01 27 1.79117764e+01 2.16036820e+01 2.66970695e+00 28 -3.63261152e+00 1.04035851e+01 1.42507881e+01 29 -7.57107405e+00 -1.81129903e+01 6.18166256e+00 30 1.75111309e+01 6.19307595e+00 -1.31001309e+01 31 -4.02982189e+00 5.39065932e+00 1.55758108e+00 32 -1.12720922e+01 -7.75436238e+00 1.54063332e+01 MIXED STRUCTURE (pbc=True)-- Species = C Fe (Configuration in file "config-T-CFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -38.86141586722141 Forces: 1 -3.35223040e+00 -1.65048712e+01 -1.85456148e+01 2 -2.46662758e+00 -6.84419048e+00 1.53878972e+01 3 -2.04546981e+01 3.65762838e+00 -4.36639585e+00 4 9.61074753e-01 1.54989767e+01 2.23156419e+01 5 1.15940881e+01 1.58263060e+01 -1.82590724e+01 6 -1.81330851e+00 -1.20581503e+01 5.43593047e-01 7 -1.95283993e+00 6.48537445e+00 -4.87319389e+00 8 -1.85695673e+00 -1.84161376e+00 1.73050210e+00 9 -4.39100731e+01 -6.25991291e+00 -5.52615402e+01 10 -1.72770832e+00 2.42853777e+01 -1.21679337e+01 11 8.45015267e+01 -5.25201446e+01 5.01457714e+01 12 -1.44310194e+01 3.67683294e+01 -3.35673342e+00 13 -5.57930997e+00 4.37665583e+00 3.74963043e+00 14 1.59693140e+01 -9.57030488e-01 -1.33731734e+01 15 -1.78515375e+01 -2.36655916e+00 1.04709891e+01 16 -1.32035973e+01 -1.45679040e+01 1.69282746e+01 17 2.93432948e+01 -2.70472606e+01 5.07604440e+00 18 -4.29282191e+00 1.55439654e+00 6.22075846e+00 19 -2.27701266e+01 -2.02195159e+01 -1.29665804e+01 20 -1.89208526e+01 -2.41320177e+01 -3.93706848e+00 21 7.20163635e+00 4.05240367e+00 2.02368372e+01 22 2.63655306e+00 8.44911477e-01 -1.03074525e+00 23 5.17462701e+00 -2.05527572e+00 4.82837720e+00 24 3.25244668e+01 2.20000566e+01 -1.09380578e+01 25 -9.87491156e+00 -1.29539427e+01 -1.08812433e+01 26 -1.27353573e+01 4.27291256e+01 2.01854519e+00 27 1.72715574e+01 2.94335938e+01 -1.00034539e+01 28 -4.94389331e+00 9.87027664e+00 1.29736327e+01 29 -6.71407806e+00 -1.79592852e+01 6.06800879e+00 30 1.63118212e+01 4.82915799e+00 -1.29865129e+01 31 -2.34503082e+00 3.93443951e+00 -1.67365870e+00 32 -1.22929813e+01 -7.85933556e+00 1.59264747e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==237736== Memcheck, a memory error detector ==237736== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==237736== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==237736== Command: python runner2.py EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 ==237736== ==237736== ==237736== HEAP SUMMARY: ==237736== in use at exit: 2,119,918 bytes in 1,586 blocks ==237736== total heap usage: 97,232 allocs, 95,646 frees, 423,752,221 bytes allocated ==237736== ==237736== LEAK SUMMARY: ==237736== definitely lost: 0 bytes in 0 blocks ==237736== indirectly lost: 0 bytes in 0 blocks ==237736== possibly lost: 187,760 bytes in 97 blocks ==237736== still reachable: 1,932,126 bytes in 1,488 blocks ==237736== suppressed: 32 bytes in 1 blocks ==237736== Rerun with --leak-check=full to see details of leaked memory ==237736== ==237736== For lists of detected and suppressed errors, rerun with: -s ==237736== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 18779 from 591) ================================================================================ 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.