!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000 Supported species : Cr Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cr (Configuration in file "config-F-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -29.295330110618366 Forces: 1 -4.57875447e+00 -2.89016295e+00 -4.68856329e+00 2 3.74735725e-01 1.81521986e+00 -6.66411010e+00 3 3.45447488e+00 -6.80880325e+00 3.02556562e+00 4 -5.85322651e+00 5.23006308e+00 -1.06064494e+00 5 2.22475182e+00 -4.95476797e+00 -4.79902287e+00 6 2.53550900e+00 3.92784241e-01 -3.76652297e+00 7 5.59642910e+00 -8.10902440e+00 -4.09047514e+00 8 -7.25167231e+00 -9.97794332e+00 1.16645398e+00 9 -6.89312877e+00 -2.12079814e+00 -6.24369897e+00 10 -4.67657871e+00 1.33736536e+01 -8.67502455e+00 11 -7.60894253e+00 -9.28010701e+00 5.27312123e+00 12 -6.13291322e+00 5.06363128e+00 1.44674063e+00 13 1.30249806e+00 -8.36035086e+00 -2.08265087e+01 14 8.13116100e+00 7.38023388e+00 -5.47937794e+00 15 2.30492471e+01 -7.59677381e+00 5.34424218e-01 16 -4.24760042e+00 2.30941830e+01 3.11409700e+00 17 -6.49866447e+00 -5.66065106e+00 1.23988244e+00 18 2.40203650e+00 3.25538237e+00 -3.68768039e+00 19 1.43235601e+00 -6.02619059e+00 5.15582440e+00 20 -3.97613153e+00 1.97058612e+00 4.10067985e+00 21 -3.51767691e+00 -6.84661414e+00 2.64078895e+00 22 1.03545767e+01 2.63787670e+00 5.78041147e+00 23 9.67850448e-01 -6.51293499e-01 2.20336658e+00 24 2.31422298e+00 -2.82067273e+00 5.22101995e+00 25 -7.83167281e+00 -2.32713444e+00 -1.90060542e+00 26 -1.10099197e+00 9.61564540e+00 -3.26370580e+00 27 -1.62145794e+00 -4.34646745e+00 8.36762120e+00 28 -5.62849678e+00 4.67017872e+00 4.01421209e+00 29 -4.81951157e+00 -4.01757977e+00 5.02786845e+00 30 6.41510806e+00 8.19123491e+00 2.78556144e+00 31 7.94836134e+00 -1.54828680e+00 7.03981423e+00 32 3.73410221e+00 7.65294905e+00 7.00848730e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cr (Configuration in file "config-T-Cr.xyz") ----------------------------------------------------------------------------------------------------- Energy = -29.295330110618366 Forces: 1 -4.57875447e+00 -2.89016295e+00 -4.68856329e+00 2 3.74735725e-01 1.81521986e+00 -6.66411010e+00 3 3.45447488e+00 -6.80880325e+00 3.02556562e+00 4 -5.85322651e+00 5.23006308e+00 -1.06064494e+00 5 2.22475182e+00 -4.95476797e+00 -4.79902287e+00 6 2.53550900e+00 3.92784241e-01 -3.76652297e+00 7 5.59642910e+00 -8.10902440e+00 -4.09047514e+00 8 -7.25167231e+00 -9.97794332e+00 1.16645398e+00 9 -6.89312877e+00 -2.12079814e+00 -6.24369897e+00 10 -4.67657871e+00 1.33736536e+01 -8.67502455e+00 11 -7.60894253e+00 -9.28010701e+00 5.27312123e+00 12 -6.13291322e+00 5.06363128e+00 1.44674063e+00 13 1.30249806e+00 -8.36035086e+00 -2.08265087e+01 14 8.13116100e+00 7.38023388e+00 -5.47937794e+00 15 2.30492471e+01 -7.59677381e+00 5.34424218e-01 16 -4.24760042e+00 2.30941830e+01 3.11409700e+00 17 -6.49866447e+00 -5.66065106e+00 1.23988244e+00 18 2.40203650e+00 3.25538237e+00 -3.68768039e+00 19 1.43235601e+00 -6.02619059e+00 5.15582440e+00 20 -3.97613153e+00 1.97058612e+00 4.10067985e+00 21 -3.51767691e+00 -6.84661414e+00 2.64078895e+00 22 1.03545767e+01 2.63787670e+00 5.78041147e+00 23 9.67850448e-01 -6.51293499e-01 2.20336658e+00 24 2.31422298e+00 -2.82067273e+00 5.22101995e+00 25 -7.83167281e+00 -2.32713444e+00 -1.90060542e+00 26 -1.10099197e+00 9.61564540e+00 -3.26370580e+00 27 -1.62145794e+00 -4.34646745e+00 8.36762120e+00 28 -5.62849678e+00 4.67017872e+00 4.01421209e+00 29 -4.81951157e+00 -4.01757977e+00 5.02786845e+00 30 6.41510806e+00 8.19123491e+00 2.78556144e+00 31 7.94836134e+00 -1.54828680e+00 7.03981423e+00 32 3.73410221e+00 7.65294905e+00 7.00848730e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 21.752472359294675 Forces: 1 -1.01517386e+01 -6.43729931e+00 -8.73500134e+00 2 7.90042492e+00 2.44983407e+00 -1.79678662e+01 3 8.31885685e+00 -1.08982277e+01 1.02184389e+01 4 -1.12215634e+01 5.39375776e+00 1.13931921e+01 5 -5.50750179e+00 -4.27176355e+00 -7.80186418e+00 6 1.31065384e+00 1.62538090e+00 -1.11304296e+00 7 7.93385398e+00 -1.92127901e+00 2.43796707e+00 8 7.71014342e+00 -1.14577835e+01 3.81346976e+00 9 -6.44978950e+00 6.08266789e-01 -5.24307730e+00 10 -2.10137075e+00 1.22868551e+01 -7.75685970e+00 11 -2.65026369e+01 -8.06131743e+00 2.06776655e+01 12 -8.61185669e+00 8.05362171e+00 -1.05604077e+01 13 1.35045313e+01 -2.76478174e+00 -2.95932895e+01 14 7.88328792e+00 3.86719508e+00 -1.57034437e+00 15 6.72123086e+00 1.14301737e+00 -5.78857728e+00 16 1.02960965e+01 1.67767953e+01 4.13624470e+00 17 -3.48505408e+00 -4.95007949e+00 -6.32149672e-01 18 -3.50200600e+01 -1.65519445e+01 -3.61565268e+01 19 -2.75396929e+00 -5.46326860e+00 6.29915332e+00 20 -1.04607620e+01 -8.15323442e+00 1.40916104e+01 21 -4.40566119e+00 -7.92931272e+00 -7.74439600e+00 22 1.13484077e+01 -2.70034192e+00 -5.04030577e+00 23 5.90560165e+00 -8.32474690e+00 8.67632411e+00 24 1.53806737e+01 -1.01723500e+01 4.94726713e+01 25 -2.40824066e+01 -2.80299739e+01 -2.90729422e+01 26 2.30071959e+01 3.32771099e+01 -2.52911284e+01 27 2.38373414e+01 -1.86910049e+01 3.29513170e+01 28 -3.07384531e+01 3.26507542e+01 3.52473870e+01 29 7.55784887e+00 1.86162999e+01 -1.70344942e+01 30 2.89184458e+00 2.76978377e+00 7.80391930e-01 31 1.97491031e+01 9.86963258e+00 1.38958276e+01 32 2.35727501e-01 7.39040527e+00 3.01061275e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 21.752472359294675 Forces: 1 -1.01517386e+01 -6.43729931e+00 -8.73500134e+00 2 7.90042492e+00 2.44983407e+00 -1.79678662e+01 3 8.31885685e+00 -1.08982277e+01 1.02184389e+01 4 -1.12215634e+01 5.39375776e+00 1.13931921e+01 5 -5.50750179e+00 -4.27176355e+00 -7.80186418e+00 6 1.31065384e+00 1.62538090e+00 -1.11304296e+00 7 7.93385398e+00 -1.92127901e+00 2.43796707e+00 8 7.71014342e+00 -1.14577835e+01 3.81346976e+00 9 -6.44978950e+00 6.08266789e-01 -5.24307730e+00 10 -2.10137075e+00 1.22868551e+01 -7.75685970e+00 11 -2.65026369e+01 -8.06131743e+00 2.06776655e+01 12 -8.61185669e+00 8.05362171e+00 -1.05604077e+01 13 1.35045313e+01 -2.76478174e+00 -2.95932895e+01 14 7.88328792e+00 3.86719508e+00 -1.57034437e+00 15 6.72123086e+00 1.14301737e+00 -5.78857728e+00 16 1.02960965e+01 1.67767953e+01 4.13624470e+00 17 -3.48505408e+00 -4.95007949e+00 -6.32149672e-01 18 -3.50200600e+01 -1.65519445e+01 -3.61565268e+01 19 -2.75396929e+00 -5.46326860e+00 6.29915332e+00 20 -1.04607620e+01 -8.15323442e+00 1.40916104e+01 21 -4.40566119e+00 -7.92931272e+00 -7.74439600e+00 22 1.13484077e+01 -2.70034192e+00 -5.04030577e+00 23 5.90560165e+00 -8.32474690e+00 8.67632411e+00 24 1.53806737e+01 -1.01723500e+01 4.94726713e+01 25 -2.40824066e+01 -2.80299739e+01 -2.90729422e+01 26 2.30071959e+01 3.32771099e+01 -2.52911284e+01 27 2.38373414e+01 -1.86910049e+01 3.29513170e+01 28 -3.07384531e+01 3.26507542e+01 3.52473870e+01 29 7.55784887e+00 1.86162999e+01 -1.70344942e+01 30 2.89184458e+00 2.76978377e+00 7.80391930e-01 31 1.97491031e+01 9.86963258e+00 1.38958276e+01 32 2.35727501e-01 7.39040527e+00 3.01061275e+00 MIXED STRUCTURE (pbc=False)-- Species = Cr Fe (Configuration in file "config-F-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10.52149820183076 Forces: 1 -3.77883262e+00 -3.14593724e+00 -3.31082845e+00 2 -2.78359644e+00 -2.33503521e+00 -1.99976883e+01 3 -4.17188043e+00 -2.10835891e+01 -6.62261187e-01 4 -1.98629231e+01 -1.00152927e+01 -4.82266191e+00 5 8.84060811e+00 -1.06489882e+01 -9.62722760e+00 6 3.20283710e+00 -8.26495514e-01 -5.15416421e+00 7 3.24066086e+00 -5.22718940e+00 -8.90071523e-02 8 1.79366186e+01 -4.05758704e-01 -7.78995792e+00 9 -3.28480165e+01 -2.54183984e+00 -3.40174841e+01 10 3.35728980e+00 1.49757495e+01 -8.13741016e+00 11 1.85695629e+01 8.19218576e+00 1.64411025e+01 12 -1.01282189e+01 1.50170283e+01 5.74157278e+00 13 5.73501309e+00 1.16897089e+00 -9.54123161e+00 14 2.52894031e+00 1.95295925e+00 -1.37181146e+00 15 8.42986045e+00 5.55229051e+00 -4.14435862e+00 16 -1.04755401e+00 4.97079187e+00 8.03541594e-01 17 -7.64058172e+00 -1.08677886e+01 2.36039322e+00 18 5.02352397e+00 -6.51240654e+00 1.54678043e+01 19 -3.78236940e+00 -5.82462696e+00 7.90513658e+00 20 -1.20181908e+01 -7.01644478e+00 8.91847982e+00 21 4.25774477e+00 -1.29192576e+01 -2.79003442e+00 22 3.11847012e+01 -1.96862014e+01 3.42157789e+00 23 4.62877969e+00 -2.95406598e+00 3.12212461e+00 24 1.85931076e+00 2.27522025e+00 1.32242414e+01 25 -1.80777288e+01 1.20121469e+01 3.29092225e+00 26 5.31752782e+00 5.39629139e+00 -5.15812754e+00 27 1.46087237e+01 8.10036706e+00 1.26168767e+01 28 -1.04141233e+01 5.92475306e+00 6.37248903e+00 29 -1.80717630e+01 3.19132438e+01 1.04810016e+01 30 4.68040407e+00 4.00326563e+00 -4.83286746e-01 31 7.00285225e+00 -4.14043112e+00 2.92291297e+00 32 -5.77918056e+00 4.69608478e+00 4.00736407e+00 MIXED STRUCTURE (pbc=True)-- Species = Cr Fe (Configuration in file "config-T-CrFe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 46.430623886929695 Forces: 1 -5.65067987e+00 -2.71079037e+00 -1.94789484e+00 2 -1.40398276e+00 3.11374237e+00 -1.27460084e+01 3 -3.85749653e+00 -1.54539364e+01 1.65253600e+00 4 -4.30112670e+00 -1.17332121e+01 -5.78000815e-01 5 1.27134625e+01 -7.90205953e+00 5.47881460e-01 6 -1.08111058e+01 -4.21400356e+00 -8.50375493e+00 7 -4.39766020e+00 -5.71673972e+00 3.07349082e+00 8 1.77565558e+01 -2.37533706e-01 -7.46851486e+00 9 -2.04794350e+01 3.89516765e+00 -3.55211868e+01 10 5.82388928e+00 8.85571432e+00 -7.83464577e+00 11 2.21983929e+01 7.64567308e+00 1.90022020e+01 12 -4.79031509e+00 1.52185358e+01 1.06068463e+01 13 2.75426930e+00 -4.22645966e+00 -2.53501788e+00 14 2.59250034e+00 -2.22175117e-01 -1.83379705e+00 15 -9.27183653e+00 8.24612621e+00 -9.24231667e-01 16 -1.77860570e+00 -1.72229741e-01 2.65896323e+00 17 -6.78038373e+00 -8.14951635e+00 1.67593304e+00 18 5.58346859e+00 -6.60971980e+00 1.52648402e+01 19 -6.91558025e+00 -5.76647279e+00 -1.92942682e+00 20 -9.63172648e+00 -6.68974277e+00 1.49198861e+00 21 5.28952460e+00 -5.51285979e+00 -5.77654193e+00 22 2.21278808e+01 -1.97763328e+01 5.90202368e+00 23 7.39412298e+00 -1.34925009e+00 9.07909811e-01 24 2.04257687e+00 6.75038560e+00 6.37199026e+00 25 -9.79475487e+00 1.39343596e+01 6.36519675e+00 26 5.06144161e+00 -4.88500605e+00 -7.13605385e+00 27 1.58455156e+01 8.10748238e+00 8.69568485e+00 28 -5.84974501e+00 7.75951582e+00 5.71352466e+00 29 -1.89275175e+01 3.17446550e+01 1.03201481e+01 30 3.97379866e+00 9.71863172e-01 -1.39901616e+00 31 1.44565864e+00 -7.17371401e+00 -2.72228811e-01 32 -7.96110657e+00 2.25853346e+00 -3.84483918e+00 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory