!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 Supported species : Nb Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Nb (Configuration in file "config-F-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1477.033704754738 Forces: 1 -6.71946869e+01 -7.17544509e+01 -7.27447973e+01 2 -9.03773856e+01 -1.07853583e+02 -2.53127766e+02 3 -8.31592385e+01 -2.44445171e+02 -7.42461554e+01 4 -2.26309449e+02 -6.03287852e+01 -5.94847276e+01 5 2.01005189e+01 -1.81854319e+02 -1.34034986e+02 6 1.24711880e+02 -7.09313155e+01 -1.50900240e+02 7 1.68041080e+02 -2.77046484e+02 -8.18138936e+01 8 2.32011092e+02 -3.93848894e+02 -2.33665294e+02 9 -1.51126632e+02 -6.88086251e+00 -1.94349753e+02 10 -8.30961085e+01 2.14749896e+02 -2.27692351e+02 11 -4.23025647e+02 1.03300356e+02 -2.75267931e+02 12 -1.77450133e+02 1.46760553e+02 -2.71429478e+01 13 1.08214594e+02 7.47634767e+01 -5.19771761e+02 14 1.28338883e+02 1.26904334e+02 -1.14707452e+02 15 5.34015138e+02 1.14725145e+02 -1.09445410e+02 16 8.33417656e+01 5.50920175e+02 -8.97504544e+01 17 -1.40234030e+02 -1.12576603e+02 7.88394607e+00 18 -2.50488646e+02 -2.39420207e+02 2.27048578e+02 19 -1.42817536e+01 -1.42151517e+02 1.26000149e+02 20 -1.10653171e+02 -8.05976134e+00 1.13565178e+02 21 5.96776212e+01 -2.76859742e+02 1.09657490e+02 22 2.95958211e+02 -8.24552016e+01 1.40539771e+02 23 6.83321709e+01 -6.52647084e+01 7.76755476e+01 24 3.85754821e+01 -8.00692859e+01 2.38575490e+02 25 -3.50904106e+02 7.91078296e+01 1.01322204e+02 26 -1.50942208e+02 3.65894909e+02 1.42249540e+02 27 -9.92196946e+01 -9.27011177e+00 2.69283156e+02 28 -1.09133220e+02 9.11489912e+01 9.20732485e+01 29 2.30471268e+02 2.05033514e+02 4.32687054e+02 30 1.96039784e+02 1.82320434e+02 7.95014331e+01 31 1.95303388e+02 2.63041728e+01 2.27686499e+02 32 4.44632323e+01 1.49137215e+02 2.32396638e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Nb (Configuration in file "config-T-Nb.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1477.033704754738 Forces: 1 -6.71946869e+01 -7.17544509e+01 -7.27447973e+01 2 -9.03773856e+01 -1.07853583e+02 -2.53127766e+02 3 -8.31592385e+01 -2.44445171e+02 -7.42461554e+01 4 -2.26309449e+02 -6.03287852e+01 -5.94847276e+01 5 2.01005189e+01 -1.81854319e+02 -1.34034986e+02 6 1.24711880e+02 -7.09313155e+01 -1.50900240e+02 7 1.68041080e+02 -2.77046484e+02 -8.18138936e+01 8 2.32011092e+02 -3.93848894e+02 -2.33665294e+02 9 -1.51126632e+02 -6.88086251e+00 -1.94349753e+02 10 -8.30961085e+01 2.14749896e+02 -2.27692351e+02 11 -4.23025647e+02 1.03300356e+02 -2.75267931e+02 12 -1.77450133e+02 1.46760553e+02 -2.71429478e+01 13 1.08214594e+02 7.47634767e+01 -5.19771761e+02 14 1.28338883e+02 1.26904334e+02 -1.14707452e+02 15 5.34015138e+02 1.14725145e+02 -1.09445410e+02 16 8.33417656e+01 5.50920175e+02 -8.97504544e+01 17 -1.40234030e+02 -1.12576603e+02 7.88394607e+00 18 -2.50488646e+02 -2.39420207e+02 2.27048578e+02 19 -1.42817536e+01 -1.42151517e+02 1.26000149e+02 20 -1.10653171e+02 -8.05976134e+00 1.13565178e+02 21 5.96776212e+01 -2.76859742e+02 1.09657490e+02 22 2.95958211e+02 -8.24552016e+01 1.40539771e+02 23 6.83321709e+01 -6.52647084e+01 7.76755476e+01 24 3.85754821e+01 -8.00692859e+01 2.38575490e+02 25 -3.50904106e+02 7.91078296e+01 1.01322204e+02 26 -1.50942208e+02 3.65894909e+02 1.42249540e+02 27 -9.92196946e+01 -9.27011177e+00 2.69283156e+02 28 -1.09133220e+02 9.11489912e+01 9.20732485e+01 29 2.30471268e+02 2.05033514e+02 4.32687054e+02 30 1.96039784e+02 1.82320434e+02 7.95014331e+01 31 1.95303388e+02 2.63041728e+01 2.27686499e+02 32 4.44632323e+01 1.49137215e+02 2.32396638e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 16.38941890452375 Forces: 1 -4.58104294e+00 3.15170134e-01 -5.55275080e+00 2 4.59978626e-01 -1.17200690e+01 -1.21877712e+01 3 -9.40695265e+00 -7.38037265e+00 -2.19345413e+01 4 -6.03019659e+00 -2.52620716e+01 2.40303828e+01 5 6.39673460e-01 -1.92053479e+00 -5.06811418e-01 6 5.56335549e+00 -5.30483109e+00 -1.75745471e+00 7 2.57238070e+00 -1.04473669e+01 -1.05981670e+01 8 6.42182528e+01 -1.74808064e+01 -4.55904621e+01 9 -1.07632837e+01 1.36526115e+01 -4.31864779e+01 10 -3.64499310e-01 4.41631548e+00 -7.97602827e+00 11 -4.02259880e+00 7.31193967e+00 -5.93191829e+00 12 -1.35448558e+01 2.17471022e+01 1.31434811e+01 13 -2.95237200e+01 -1.43915845e+01 -3.20660720e+01 14 3.63901658e+01 5.85791209e+01 -5.10039665e+01 15 2.21215271e+01 -7.02346909e+01 4.41274687e+01 16 -1.53526472e+01 3.26003916e+01 1.07340722e+01 17 -1.24206002e+01 -5.57491062e-02 1.02268502e+01 18 -5.76734615e+01 -2.07662303e+01 5.64096222e+01 19 -1.38411946e+00 -2.14190883e-01 5.14628618e-03 20 -8.90174484e+00 -2.53032116e+01 3.00230697e+01 21 2.42781710e+01 -1.17887372e+00 2.04842316e+01 22 9.02480307e+00 1.69564781e+01 -1.14325393e+01 23 2.93227705e+00 -2.02448304e+01 1.59139850e+01 24 -1.61601402e+01 -3.28547446e+01 2.54373286e+01 25 -2.20889325e+01 2.76800338e+01 -3.67113572e+01 26 -5.53823189e-01 1.15742889e+01 -6.30143728e+00 27 -1.51144491e+01 2.68710604e+00 4.50279794e+01 28 -1.13802340e-01 7.89033952e-01 6.22068709e-01 29 -2.48025318e+01 1.01750259e+01 -8.19152584e+01 30 9.33033098e+00 2.82176003e+01 1.89598868e+01 31 8.33358282e+01 1.00147210e+01 5.10187239e+01 32 -8.06334223e+00 1.80432190e+01 8.48871646e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = 16.38941890452375 Forces: 1 -4.58104294e+00 3.15170134e-01 -5.55275080e+00 2 4.59978626e-01 -1.17200690e+01 -1.21877712e+01 3 -9.40695265e+00 -7.38037265e+00 -2.19345413e+01 4 -6.03019659e+00 -2.52620716e+01 2.40303828e+01 5 6.39673460e-01 -1.92053479e+00 -5.06811418e-01 6 5.56335549e+00 -5.30483109e+00 -1.75745471e+00 7 2.57238070e+00 -1.04473669e+01 -1.05981670e+01 8 6.42182528e+01 -1.74808064e+01 -4.55904621e+01 9 -1.07632837e+01 1.36526115e+01 -4.31864779e+01 10 -3.64499310e-01 4.41631548e+00 -7.97602827e+00 11 -4.02259880e+00 7.31193967e+00 -5.93191829e+00 12 -1.35448558e+01 2.17471022e+01 1.31434811e+01 13 -2.95237200e+01 -1.43915845e+01 -3.20660720e+01 14 3.63901658e+01 5.85791209e+01 -5.10039665e+01 15 2.21215271e+01 -7.02346909e+01 4.41274687e+01 16 -1.53526472e+01 3.26003916e+01 1.07340722e+01 17 -1.24206002e+01 -5.57491062e-02 1.02268502e+01 18 -5.76734615e+01 -2.07662303e+01 5.64096222e+01 19 -1.38411946e+00 -2.14190883e-01 5.14628618e-03 20 -8.90174484e+00 -2.53032116e+01 3.00230697e+01 21 2.42781710e+01 -1.17887372e+00 2.04842316e+01 22 9.02480307e+00 1.69564781e+01 -1.14325393e+01 23 2.93227705e+00 -2.02448304e+01 1.59139850e+01 24 -1.61601402e+01 -3.28547446e+01 2.54373286e+01 25 -2.20889325e+01 2.76800338e+01 -3.67113572e+01 26 -5.53823189e-01 1.15742889e+01 -6.30143728e+00 27 -1.51144491e+01 2.68710604e+00 4.50279794e+01 28 -1.13802340e-01 7.89033952e-01 6.22068709e-01 29 -2.48025318e+01 1.01750259e+01 -8.19152584e+01 30 9.33033098e+00 2.82176003e+01 1.89598868e+01 31 8.33358282e+01 1.00147210e+01 5.10187239e+01 32 -8.06334223e+00 1.80432190e+01 8.48871646e+00 MIXED STRUCTURE (pbc=False)-- Species = Nb Ni (Configuration in file "config-F-NbNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 871.6881992201851 Forces: 1 -6.09436909e+01 -4.87142246e+01 -4.76984402e+01 2 -1.10570157e+02 -7.93009018e+01 -2.23573629e+02 3 -1.00455990e+02 -2.16342696e+02 -6.07716920e+01 4 -1.24055137e+02 -3.88368030e+01 4.06771215e+01 5 8.96281472e+00 -1.61836073e+02 -1.40914770e+02 6 1.14657675e+02 -4.72835979e+01 -1.12829035e+02 7 1.79698467e+02 -1.69989413e+02 -4.59525196e+01 8 1.78685464e+02 -2.50718924e+02 -1.18490848e+02 9 -9.10581177e+01 4.98605314e+01 -1.03738541e+02 10 -4.17156683e+01 1.17809696e+02 -8.69727549e+01 11 -3.11364521e+02 2.79742691e+02 -4.77642560e+01 12 -6.92332257e+01 6.83248321e+01 -3.19618269e+01 13 4.22150114e+01 1.44114943e+02 -3.41282319e+02 14 6.12963358e+01 7.68392572e+01 -6.45035181e+01 15 2.94734510e+02 1.51291379e+02 -5.88073564e+01 16 1.94953594e+01 1.17047970e+02 9.21218163e+00 17 -1.80316948e+02 -1.04981746e+02 -1.46210917e+01 18 -1.33846756e+02 -5.22377176e+01 1.94377320e+02 19 9.32072855e+01 -1.18966715e+02 1.12034473e+02 20 -8.48455217e+01 4.26431047e+01 8.92935569e+01 21 -4.97687159e+01 -1.40129575e+02 9.12123535e+01 22 2.02400075e+02 -1.86604330e+01 9.31416050e+01 23 8.24863640e+01 -6.60511746e+01 7.18376585e+01 24 -6.58544548e+00 4.00875480e+00 1.01156704e+02 25 -1.14352003e+02 -1.80558428e+01 2.75277790e+01 26 1.42305563e+02 1.57867582e+02 -1.53223615e+02 27 -3.63794887e+01 1.45403918e+01 9.74760120e+01 28 -1.96251887e+02 -1.28011619e+01 2.48414889e+02 29 1.95045164e+02 2.01895502e+02 3.56417088e+02 30 3.97945394e+01 4.29421487e+01 1.65409327e+01 31 3.93571979e+01 1.51499433e+01 4.76979614e+01 32 1.74014476e+01 6.08282715e+01 5.60885758e+01 MIXED STRUCTURE (pbc=True)-- Species = Nb Ni (Configuration in file "config-T-NbNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 7447.265849320304 Forces: 1 -2.40649090e+02 -2.69321508e+02 -1.49081001e+02 2 -2.72691169e+02 7.63298123e+01 -4.12117738e+02 3 -1.68962117e+02 -3.94318016e+02 -6.05009320e+01 4 -8.23356003e+01 5.79583421e+01 7.21265873e+01 5 1.79199055e+02 -3.46276987e+02 -4.97984643e+02 6 1.64306452e+02 -2.19833915e+01 -3.45752855e+02 7 3.39852263e+02 -3.87724432e+02 2.95356501e+01 8 1.67051640e+02 -1.13547744e+02 3.46445179e+01 9 -1.32553281e+02 2.59808072e+02 -2.83258588e+02 10 -1.47281951e+02 -7.17211931e+01 -2.84882678e+02 11 -4.16880241e+02 4.42440800e+02 1.37335380e+02 12 -1.34536244e+02 2.23611911e+01 -8.37703019e+01 13 1.38652411e+02 3.87926434e+02 -6.14682104e+02 14 2.05592820e+02 -7.03223146e+01 -3.54637209e+02 15 4.99320256e+02 4.55131477e+02 -1.06414402e+02 16 5.55422756e+01 -6.88573988e+01 4.44627886e+01 17 -4.18997289e+02 -2.17395805e+02 1.67679942e+02 18 -5.15517294e+01 2.10219448e+02 3.69797981e+02 19 1.73682155e+02 -1.79388686e+02 1.79893232e+02 20 -2.44628810e+02 1.47057337e+02 -3.70981029e+01 21 -2.63235822e+01 -2.12595499e+02 3.31730784e+02 22 1.66178048e+02 2.06335517e+02 4.81557318e+02 23 1.00825122e+02 -1.35378057e+02 1.67279025e+02 24 1.20475964e+02 5.81162114e+01 -4.89714295e+01 25 -1.50772634e+02 -1.23995962e+01 1.53964137e+02 26 1.79857488e+02 -8.28187972e+01 -1.20190035e+02 27 -8.25312134e+01 1.31393925e+02 1.22868293e+01 28 -3.84967856e+02 -2.52236046e+02 3.56803740e+02 29 2.64765574e+02 4.06735239e+02 6.74609160e+02 30 6.23156750e+00 -1.05440584e+02 1.83816166e+02 31 6.52444903e+01 5.72166381e+01 -4.28787973e-01 32 1.28885228e+02 2.26956112e+01 2.24757024e+00 ERROR: Unable to perform verification check. Message = [Errno 12] Cannot allocate memory