!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 Supported species : Al Cu Fe Mg Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.20882410104963 Forces: 1 -7.70790661e+00 -1.58808995e+01 -1.18155184e+01 2 -7.46165539e+00 4.21499631e+00 -1.59840561e+01 3 7.11865138e+00 -1.78308669e+01 -4.44204453e+00 4 -1.11483006e+01 1.33451669e+01 7.99922162e+00 5 7.54926208e-01 -2.03800908e+01 -3.55759310e+00 6 1.47056929e+01 3.17852938e-01 -1.45639031e+01 7 6.07011346e+00 -2.03373790e+01 -1.53396876e+01 8 -7.31562395e+00 -1.63142261e+01 3.05098327e+00 9 -1.44626893e+01 -6.78471439e+00 -2.66252247e+01 10 4.19389883e+00 3.86729341e+01 -3.49609629e+01 11 -1.43590108e+01 -2.42198534e+01 8.18771190e+00 12 -1.72140087e+01 1.97641286e+01 5.89835889e+00 13 -1.96117659e+01 -3.58989073e+01 -4.30157472e+01 14 1.60903884e+01 4.90372235e+01 -1.47686954e+01 15 5.57024666e+01 -2.61101190e+01 2.62428270e+01 16 -1.40127922e+00 4.41745896e+01 1.55655569e+01 17 -2.22216009e+01 -1.75136227e+01 -5.24904615e+00 18 6.83560075e+00 1.67140173e+01 -2.40942671e+00 19 1.15862239e+01 -1.38336909e+01 1.00659237e+01 20 -1.17649994e+01 9.90297253e+00 1.58272616e+01 21 -1.29623785e+01 -1.46809837e+01 1.86137736e+00 22 2.15264064e+01 1.43753326e+01 1.30327947e+01 23 1.35142346e+01 -6.23042435e+00 1.13905902e+01 24 -5.08500466e+00 8.27232216e+00 1.38411682e+01 25 -2.19506892e+01 -6.37565347e+00 1.08933357e+00 26 -6.95312084e+00 3.06879991e+01 -7.69649161e+00 27 2.09334251e+01 -4.51360072e+01 2.49689766e+01 28 -3.64978476e+01 3.21101676e+01 -1.71733125e+00 29 -6.85392172e+00 -1.39954877e+01 6.30916449e+00 30 1.83944582e+01 2.37599380e+01 -5.30160874e+00 31 1.73393562e+01 -1.82220409e+01 1.93925507e+01 32 1.02059607e+01 1.43953261e+01 2.27235367e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 149.20882410104963 Forces: 1 -7.70790661e+00 -1.58808995e+01 -1.18155184e+01 2 -7.46165539e+00 4.21499631e+00 -1.59840561e+01 3 7.11865138e+00 -1.78308669e+01 -4.44204453e+00 4 -1.11483006e+01 1.33451669e+01 7.99922162e+00 5 7.54926208e-01 -2.03800908e+01 -3.55759310e+00 6 1.47056929e+01 3.17852938e-01 -1.45639031e+01 7 6.07011346e+00 -2.03373790e+01 -1.53396876e+01 8 -7.31562395e+00 -1.63142261e+01 3.05098327e+00 9 -1.44626893e+01 -6.78471439e+00 -2.66252247e+01 10 4.19389883e+00 3.86729341e+01 -3.49609629e+01 11 -1.43590108e+01 -2.42198534e+01 8.18771190e+00 12 -1.72140087e+01 1.97641286e+01 5.89835889e+00 13 -1.96117659e+01 -3.58989073e+01 -4.30157472e+01 14 1.60903884e+01 4.90372235e+01 -1.47686954e+01 15 5.57024666e+01 -2.61101190e+01 2.62428270e+01 16 -1.40127922e+00 4.41745896e+01 1.55655569e+01 17 -2.22216009e+01 -1.75136227e+01 -5.24904615e+00 18 6.83560075e+00 1.67140173e+01 -2.40942671e+00 19 1.15862239e+01 -1.38336909e+01 1.00659237e+01 20 -1.17649994e+01 9.90297253e+00 1.58272616e+01 21 -1.29623785e+01 -1.46809837e+01 1.86137736e+00 22 2.15264064e+01 1.43753326e+01 1.30327947e+01 23 1.35142346e+01 -6.23042435e+00 1.13905902e+01 24 -5.08500466e+00 8.27232216e+00 1.38411682e+01 25 -2.19506892e+01 -6.37565347e+00 1.08933357e+00 26 -6.95312084e+00 3.06879991e+01 -7.69649161e+00 27 2.09334251e+01 -4.51360072e+01 2.49689766e+01 28 -3.64978476e+01 3.21101676e+01 -1.71733125e+00 29 -6.85392172e+00 -1.39954877e+01 6.30916449e+00 30 1.83944582e+01 2.37599380e+01 -5.30160874e+00 31 1.73393562e+01 -1.82220409e+01 1.93925507e+01 32 1.02059607e+01 1.43953261e+01 2.27235367e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10.26616153091979 Forces: 1 -9.69607150e+00 -8.64149334e+00 -2.78459163e+00 2 7.86346136e+00 4.76917064e+00 -1.04664073e+01 3 8.89190110e+00 -2.86074808e+01 -2.14107337e+01 4 -1.66459966e+01 -3.72304875e+00 7.59950349e+00 5 -1.39404160e+01 -1.45065585e+01 -1.14274557e+01 6 1.64152434e+01 1.74965599e+01 -1.72822813e+01 7 8.48034598e+00 -1.53188159e+01 1.91615098e+01 8 -3.74198393e+00 9.66773316e+00 8.60019495e+00 9 -9.18028475e+00 3.81661824e+00 -1.11144185e+01 10 7.00537364e+00 7.72744805e+00 -6.79844979e-01 11 5.83599069e+00 1.45025007e+01 -5.74310572e+00 12 -1.50321558e+00 2.55961836e+00 -2.90229422e+00 13 -5.25383462e+00 -2.99556581e+00 -5.88713532e+00 14 8.12043824e-01 1.14217373e+01 -7.52106215e+00 15 7.38368047e+00 -7.68003468e+00 7.48779162e+00 16 -2.24951585e+00 9.77307928e+00 -1.37796316e+01 17 -1.29734390e+01 -1.61697406e+01 -9.97440446e+00 18 1.94085418e+00 1.58664492e+01 2.55022897e+01 19 -1.92039114e+00 -4.25069575e+00 6.59878363e+00 20 -2.49745806e+00 8.49705082e+00 1.68622009e+01 21 1.08353704e+01 -3.33649708e+00 2.83841573e+00 22 1.29209298e+01 -2.46585295e+01 -2.44298216e+01 23 2.56677849e+00 -2.54492368e+00 1.96980392e+00 24 -1.33732351e+01 -1.20567479e+01 1.12184867e+01 25 -9.46825947e+00 -1.23019014e+01 -5.53477928e+00 26 -1.87665691e+01 3.00429572e+01 -2.82224111e+01 27 -6.21623916e+00 -2.34948795e+01 1.50500557e+01 28 -5.42296610e+00 1.38107141e+01 1.01991015e+01 29 3.82798423e+00 -2.00272920e+01 -2.48471941e+01 30 8.36262969e+00 6.53066213e+00 -8.29412462e-01 31 1.41934775e+01 2.10418317e+01 2.72753394e+01 32 1.55138113e+01 2.27900744e+01 4.44735080e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 10.26616153091979 Forces: 1 -9.69607150e+00 -8.64149334e+00 -2.78459163e+00 2 7.86346136e+00 4.76917064e+00 -1.04664073e+01 3 8.89190110e+00 -2.86074808e+01 -2.14107337e+01 4 -1.66459966e+01 -3.72304875e+00 7.59950349e+00 5 -1.39404160e+01 -1.45065585e+01 -1.14274557e+01 6 1.64152434e+01 1.74965599e+01 -1.72822813e+01 7 8.48034598e+00 -1.53188159e+01 1.91615098e+01 8 -3.74198393e+00 9.66773316e+00 8.60019495e+00 9 -9.18028475e+00 3.81661824e+00 -1.11144185e+01 10 7.00537364e+00 7.72744805e+00 -6.79844979e-01 11 5.83599069e+00 1.45025007e+01 -5.74310572e+00 12 -1.50321558e+00 2.55961836e+00 -2.90229422e+00 13 -5.25383462e+00 -2.99556581e+00 -5.88713532e+00 14 8.12043824e-01 1.14217373e+01 -7.52106215e+00 15 7.38368047e+00 -7.68003468e+00 7.48779162e+00 16 -2.24951585e+00 9.77307928e+00 -1.37796316e+01 17 -1.29734390e+01 -1.61697406e+01 -9.97440446e+00 18 1.94085418e+00 1.58664492e+01 2.55022897e+01 19 -1.92039114e+00 -4.25069575e+00 6.59878363e+00 20 -2.49745806e+00 8.49705082e+00 1.68622009e+01 21 1.08353704e+01 -3.33649708e+00 2.83841573e+00 22 1.29209298e+01 -2.46585295e+01 -2.44298216e+01 23 2.56677849e+00 -2.54492368e+00 1.96980392e+00 24 -1.33732351e+01 -1.20567479e+01 1.12184867e+01 25 -9.46825947e+00 -1.23019014e+01 -5.53477928e+00 26 -1.87665691e+01 3.00429572e+01 -2.82224111e+01 27 -6.21623916e+00 -2.34948795e+01 1.50500557e+01 28 -5.42296610e+00 1.38107141e+01 1.01991015e+01 29 3.82798423e+00 -2.00272920e+01 -2.48471941e+01 30 8.36262969e+00 6.53066213e+00 -8.29412462e-01 31 1.41934775e+01 2.10418317e+01 2.72753394e+01 32 1.55138113e+01 2.27900744e+01 4.44735080e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.15318104807186 Forces: 1 -1.03733842e+01 -1.45662327e+01 -5.68805675e+00 2 1.90016512e+01 7.35952120e+00 -1.25189931e+01 3 -1.26282826e+01 -2.97856349e+00 -1.12463944e+01 4 -2.62498633e+01 -3.35439870e+01 8.77031525e+00 5 1.30270119e+01 -1.20949556e+01 -4.47595494e+00 6 7.53550763e+00 -9.24051064e+00 -9.19560279e+00 7 3.45884920e+01 -7.92194017e+01 -4.68990807e+01 8 -6.81961076e+01 1.04572594e+01 -4.34193283e+01 9 -2.17880453e+01 8.60298242e+00 -1.55685012e+01 10 1.92090733e+01 1.44584378e+01 -2.12120517e+01 11 3.10291736e+01 -3.03383573e+01 -4.08995542e+01 12 -6.72136704e+01 2.19310962e+01 -1.48132133e+01 13 -3.49611367e+01 -3.58087038e+00 -3.07025663e+01 14 3.02297172e+01 7.22654621e+01 -7.15266456e+01 15 2.06032712e+01 -9.01489157e+01 6.10755925e+01 16 -2.46907170e+01 2.37169555e+01 8.11058704e+00 17 -7.82875638e+00 -8.64343385e+00 -6.71493625e+00 18 1.92678846e+01 -7.10110176e+01 -1.02496211e+02 19 -1.15550410e+01 -6.46489441e+00 2.52212915e+01 20 -3.80573339e+01 -3.40812749e+01 6.50466764e+01 21 1.36466865e+01 -1.08636063e+01 -5.90895945e+00 22 5.10696875e+01 6.45937905e+01 7.54638615e+01 23 6.79198957e+00 -5.21863417e+00 6.38578229e+00 24 1.62433279e+01 -1.33989659e+01 2.62171312e+01 25 -3.07334502e+01 3.92043974e+01 -2.23934488e+01 26 4.80877821e+01 4.00651099e+01 7.99561575e+01 27 -1.13750379e+00 8.32634008e+01 9.00961828e+01 28 3.81443289e-01 -4.19944210e-01 -5.63114240e-01 29 -8.92960409e+00 -3.20083021e+00 -3.73531320e+01 30 2.19663469e+01 2.66522330e+01 2.33905384e+01 31 3.70818130e+01 -2.32471492e+01 1.20193327e+01 32 -2.54179630e+01 3.96908989e+01 2.18422957e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.15318104807186 Forces: 1 -1.03733842e+01 -1.45662327e+01 -5.68805675e+00 2 1.90016512e+01 7.35952120e+00 -1.25189931e+01 3 -1.26282826e+01 -2.97856349e+00 -1.12463944e+01 4 -2.62498633e+01 -3.35439870e+01 8.77031525e+00 5 1.30270119e+01 -1.20949556e+01 -4.47595494e+00 6 7.53550763e+00 -9.24051064e+00 -9.19560279e+00 7 3.45884920e+01 -7.92194017e+01 -4.68990807e+01 8 -6.81961076e+01 1.04572594e+01 -4.34193283e+01 9 -2.17880453e+01 8.60298242e+00 -1.55685012e+01 10 1.92090733e+01 1.44584378e+01 -2.12120517e+01 11 3.10291736e+01 -3.03383573e+01 -4.08995542e+01 12 -6.72136704e+01 2.19310962e+01 -1.48132133e+01 13 -3.49611367e+01 -3.58087038e+00 -3.07025663e+01 14 3.02297172e+01 7.22654621e+01 -7.15266456e+01 15 2.06032712e+01 -9.01489157e+01 6.10755925e+01 16 -2.46907170e+01 2.37169555e+01 8.11058704e+00 17 -7.82875638e+00 -8.64343385e+00 -6.71493625e+00 18 1.92678846e+01 -7.10110176e+01 -1.02496211e+02 19 -1.15550410e+01 -6.46489441e+00 2.52212915e+01 20 -3.80573339e+01 -3.40812749e+01 6.50466764e+01 21 1.36466865e+01 -1.08636063e+01 -5.90895945e+00 22 5.10696875e+01 6.45937905e+01 7.54638615e+01 23 6.79198957e+00 -5.21863417e+00 6.38578229e+00 24 1.62433279e+01 -1.33989659e+01 2.62171312e+01 25 -3.07334502e+01 3.92043974e+01 -2.23934488e+01 26 4.80877821e+01 4.00651099e+01 7.99561575e+01 27 -1.13750379e+00 8.32634008e+01 9.00961828e+01 28 3.81443289e-01 -4.19944210e-01 -5.63114240e-01 29 -8.92960409e+00 -3.20083021e+00 -3.73531320e+01 30 2.19663469e+01 2.66522330e+01 2.33905384e+01 31 3.70818130e+01 -2.32471492e+01 1.20193327e+01 32 -2.54179630e+01 3.96908989e+01 2.18422957e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Mg (Configuration in file "config-F-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 176.5925580422127 Forces: 1 -5.12527936e+00 -5.26948575e+00 -5.77109823e+00 2 -4.92159034e+00 7.88051760e-01 -2.25231374e+01 3 -2.23279110e+00 -2.26002902e+01 -3.00034093e+00 4 -1.77939607e+01 1.15889590e+01 -6.85457860e+00 5 4.60947677e+00 -1.10741840e+01 -1.11420764e+01 6 6.16051208e+00 -6.29554783e+00 -1.29097382e+01 7 8.22190160e+00 -6.71075823e+00 4.09424424e-01 8 1.35947823e+01 -7.14943955e+00 -4.39074938e+00 9 -9.59464876e+00 -7.92662085e+00 -1.05268587e+01 10 6.76734637e+00 1.22301911e+01 -1.08232040e+01 11 -8.49864864e+00 1.37290934e+01 -4.35738751e+00 12 -1.23036078e+01 9.12746781e+00 5.25836280e+00 13 2.69780407e+00 4.83781526e+00 -1.67157910e+01 14 4.10484163e+00 5.27670407e+00 -4.75678019e+00 15 1.54065684e+01 6.23216153e+00 -5.79105618e-01 16 -1.30801601e+01 1.47962787e+01 -1.09147080e+01 17 -1.45613856e+01 -1.26137375e+01 9.45182467e+00 18 -1.18980500e+01 -1.18378689e+01 1.33746925e+01 19 -1.02910163e+01 -7.23362261e+00 1.19740212e+01 20 -3.96957899e+00 -2.93943379e+00 7.21049790e+00 21 6.23138398e+00 -1.70289724e+01 -2.98536866e+00 22 1.72379342e+01 -1.61053862e+01 -8.89296580e+00 23 1.42763467e+01 -1.25095674e+01 2.93908024e+00 24 -6.38893261e+00 6.07069849e+00 1.95221433e+01 25 -1.63155715e+01 -7.72924117e+00 -7.04071208e+00 26 5.22892391e+00 1.28884818e+01 -6.13914581e+00 27 -1.49089572e+00 -2.03506535e+00 1.24392412e+01 28 -9.44098605e+00 1.13072702e+01 1.51271258e+01 29 9.61209015e+00 1.08202395e+01 1.26780226e+01 30 2.01639715e+01 1.25712778e+01 1.32912235e+01 31 8.17866678e+00 1.40239946e+01 1.80278047e+01 32 5.41455330e+00 1.07705367e+01 8.62028174e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Mg (Configuration in file "config-T-Mg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 176.5925580422127 Forces: 1 -5.12527936e+00 -5.26948575e+00 -5.77109823e+00 2 -4.92159034e+00 7.88051760e-01 -2.25231374e+01 3 -2.23279110e+00 -2.26002902e+01 -3.00034093e+00 4 -1.77939607e+01 1.15889590e+01 -6.85457860e+00 5 4.60947677e+00 -1.10741840e+01 -1.11420764e+01 6 6.16051208e+00 -6.29554783e+00 -1.29097382e+01 7 8.22190160e+00 -6.71075823e+00 4.09424424e-01 8 1.35947823e+01 -7.14943955e+00 -4.39074938e+00 9 -9.59464876e+00 -7.92662085e+00 -1.05268587e+01 10 6.76734637e+00 1.22301911e+01 -1.08232040e+01 11 -8.49864864e+00 1.37290934e+01 -4.35738751e+00 12 -1.23036078e+01 9.12746781e+00 5.25836280e+00 13 2.69780407e+00 4.83781526e+00 -1.67157910e+01 14 4.10484163e+00 5.27670407e+00 -4.75678019e+00 15 1.54065684e+01 6.23216153e+00 -5.79105618e-01 16 -1.30801601e+01 1.47962787e+01 -1.09147080e+01 17 -1.45613856e+01 -1.26137375e+01 9.45182467e+00 18 -1.18980500e+01 -1.18378689e+01 1.33746925e+01 19 -1.02910163e+01 -7.23362261e+00 1.19740212e+01 20 -3.96957899e+00 -2.93943379e+00 7.21049790e+00 21 6.23138398e+00 -1.70289724e+01 -2.98536866e+00 22 1.72379342e+01 -1.61053862e+01 -8.89296580e+00 23 1.42763467e+01 -1.25095674e+01 2.93908024e+00 24 -6.38893261e+00 6.07069849e+00 1.95221433e+01 25 -1.63155715e+01 -7.72924117e+00 -7.04071208e+00 26 5.22892391e+00 1.28884818e+01 -6.13914581e+00 27 -1.49089572e+00 -2.03506535e+00 1.24392412e+01 28 -9.44098605e+00 1.13072702e+01 1.51271258e+01 29 9.61209015e+00 1.08202395e+01 1.26780226e+01 30 2.01639715e+01 1.25712778e+01 1.32912235e+01 31 8.17866678e+00 1.40239946e+01 1.80278047e+01 32 5.41455330e+00 1.07705367e+01 8.62028174e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 596.0549020840689 Forces: 1 -5.15965017e+01 -1.76550717e+01 -4.99767886e+01 2 -3.86183916e+01 -1.58835443e+01 -3.87600015e+01 3 1.89737011e+01 -1.30517948e+01 6.12069929e+01 4 -2.64150751e+01 -6.19761873e+01 2.96539663e+01 5 -1.41819822e+01 -1.35249344e+02 -1.00008706e+02 6 3.60552915e+01 5.58594478e+01 -8.32468089e+01 7 4.00090586e+01 -5.97869359e+01 5.12372559e+01 8 -2.06012992e+00 1.11485774e+02 1.34534695e+02 9 -5.31849546e+01 6.14312343e+01 -1.50123521e+02 10 -1.74535223e+02 1.23960328e+02 -4.35497664e+01 11 1.41309719e+02 -4.67045378e+01 1.24229470e+02 12 -3.30646169e+01 5.33925230e+01 4.79091137e+01 13 1.14464459e+02 -9.88207228e+01 -8.04612375e+01 14 5.34685611e+01 3.40002428e+01 -4.04663591e+01 15 6.32410822e+01 -6.21515058e+01 -9.93827912e+00 16 -1.55339698e+02 3.13083428e+01 -3.75782267e+01 17 -1.08186557e+02 -1.30608844e+02 -1.43298582e+01 18 1.41268583e+02 4.88595889e+01 -6.07773593e+01 19 1.59346238e+01 6.51182044e-02 -2.47165384e+01 20 -1.04325621e+02 3.96324428e+01 1.24789966e+02 21 -2.20697290e+01 -4.16697355e+01 2.91769346e+01 22 6.15594778e+01 1.79015020e+02 -1.56325952e+02 23 1.08013607e+02 -2.28161577e+02 1.17080724e+02 24 -1.26507990e+02 3.99765747e+01 3.22453796e+01 25 -3.14383384e+01 -5.27176656e+01 -3.32815859e+00 26 2.63243895e+01 6.40664717e+01 -5.15170867e+01 27 -1.02074849e+02 -5.47206544e+01 1.20507211e+02 28 -4.33206006e+01 3.10537101e+01 4.54116850e+01 29 9.80812814e+01 2.24144640e+01 -1.33925228e+02 30 1.19949294e+02 6.44063921e+01 7.59229998e+01 31 5.39167865e+01 2.11577553e+00 3.24657694e+01 32 -5.64965662e+00 5.61146701e+01 5.26577121e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 596.0549020840689 Forces: 1 -5.15965017e+01 -1.76550717e+01 -4.99767886e+01 2 -3.86183916e+01 -1.58835443e+01 -3.87600015e+01 3 1.89737011e+01 -1.30517948e+01 6.12069929e+01 4 -2.64150751e+01 -6.19761873e+01 2.96539663e+01 5 -1.41819822e+01 -1.35249344e+02 -1.00008706e+02 6 3.60552915e+01 5.58594478e+01 -8.32468089e+01 7 4.00090586e+01 -5.97869359e+01 5.12372559e+01 8 -2.06012992e+00 1.11485774e+02 1.34534695e+02 9 -5.31849546e+01 6.14312343e+01 -1.50123521e+02 10 -1.74535223e+02 1.23960328e+02 -4.35497664e+01 11 1.41309719e+02 -4.67045378e+01 1.24229470e+02 12 -3.30646169e+01 5.33925230e+01 4.79091137e+01 13 1.14464459e+02 -9.88207228e+01 -8.04612375e+01 14 5.34685611e+01 3.40002428e+01 -4.04663591e+01 15 6.32410822e+01 -6.21515058e+01 -9.93827912e+00 16 -1.55339698e+02 3.13083428e+01 -3.75782267e+01 17 -1.08186557e+02 -1.30608844e+02 -1.43298582e+01 18 1.41268583e+02 4.88595889e+01 -6.07773593e+01 19 1.59346238e+01 6.51182044e-02 -2.47165384e+01 20 -1.04325621e+02 3.96324428e+01 1.24789966e+02 21 -2.20697290e+01 -4.16697355e+01 2.91769346e+01 22 6.15594778e+01 1.79015020e+02 -1.56325952e+02 23 1.08013607e+02 -2.28161577e+02 1.17080724e+02 24 -1.26507990e+02 3.99765747e+01 3.22453796e+01 25 -3.14383384e+01 -5.27176656e+01 -3.32815859e+00 26 2.63243895e+01 6.40664717e+01 -5.15170867e+01 27 -1.02074849e+02 -5.47206544e+01 1.20507211e+02 28 -4.33206006e+01 3.10537101e+01 4.54116850e+01 29 9.80812814e+01 2.24144640e+01 -1.33925228e+02 30 1.19949294e+02 6.44063921e+01 7.59229998e+01 31 5.39167865e+01 2.11577553e+00 3.24657694e+01 32 -5.64965662e+00 5.61146701e+01 5.26577121e+01 MIXED STRUCTURE (pbc=False)-- Species = Al Cu Fe Mg Si (Configuration in file "config-F-AlCuFeMgSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 144.85842637547975 Forces: 1 -1.01578064e+01 -1.14157516e+01 -1.63553775e+01 2 -1.92030110e+01 -2.21453124e+01 -1.07714215e+01 3 1.28214044e+01 -2.11600971e+01 -1.72155909e+01 4 -2.54141886e+01 1.61125086e+01 -1.52082761e+01 5 1.30330651e+01 -1.84680108e+01 -1.19435950e-01 6 1.79903134e+01 5.02127204e+00 -2.29605801e+01 7 5.10093564e+00 -1.61675036e+01 3.49857562e+00 8 1.25615129e+01 2.49342240e+01 3.10378043e+00 9 -4.10562025e+01 1.94263689e+00 -2.45265192e+01 10 2.83793739e+01 2.78097499e+01 -7.56618875e+01 11 1.17641348e+01 -2.61221339e+01 1.18667612e+01 12 -4.90683916e+01 1.85234971e+01 4.45052403e+01 13 -1.44814170e+00 1.09616088e+01 2.26832982e+01 14 1.72540650e+01 1.14383391e+01 -1.90341198e+01 15 7.65593075e+00 -1.12926087e+01 8.51702586e-01 16 1.45184618e+01 2.65920503e+01 2.69932241e+01 17 -5.41712844e+01 -5.99760317e+01 -6.90523535e+00 18 2.82328228e+01 1.82467818e+01 3.27601501e+01 19 -2.56022613e+00 -3.37881646e+00 7.03862340e+00 20 8.68234526e+00 3.38813015e+01 3.14927497e+01 21 1.23874542e+01 -2.95970384e+01 -1.18853449e+01 22 1.91105296e+00 6.39424756e+00 3.98207349e+00 23 1.23699951e+01 -9.67892725e+00 9.00425815e+00 24 -6.14207519e+00 9.68651343e+00 1.66691375e+01 25 -2.20475197e+01 7.77272614e+00 -1.38044044e+00 26 3.07892427e+01 1.32552597e+01 -4.87627814e+01 27 -5.18047632e+01 -4.41175588e+01 1.58097539e+01 28 -4.54974493e+01 -3.69608372e+00 3.24472853e+01 29 8.35090467e+00 -7.71324037e+00 -2.35946313e+01 30 1.99018755e+00 3.32343503e+00 1.62442687e+00 31 2.50400588e+01 -3.97831110e+00 9.39167776e+00 32 5.77377981e+01 5.30112742e+01 2.06589234e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Cu Fe Mg Si (Configuration in file "config-T-AlCuFeMgSi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 185.88903332202656 Forces: 1 6.07736115e+00 -7.16039383e+00 -2.77364186e+01 2 -2.26912455e+01 -1.91778863e+01 -1.26050360e+01 3 2.43586275e+01 -1.71257163e+01 -2.13755275e+01 4 -5.30773183e+00 4.93873397e+00 -1.58813525e+01 5 3.13987747e+01 -9.40349184e+00 1.59926344e+01 6 8.31210764e+00 9.12076596e+00 -2.03669496e+01 7 -1.16862639e+01 -1.59069014e+01 1.38695323e+00 8 1.20687396e+01 2.45035189e+01 3.30847149e+00 9 -4.09505132e+01 2.08224729e+00 -2.16055302e+01 10 3.03297061e+01 2.70650716e+01 -6.54407222e+01 11 9.41540523e+00 -2.61121617e+01 1.11362364e+01 12 -4.45996624e+01 1.25653845e+00 3.42711529e+01 13 -2.10459696e+00 7.27401083e+00 2.71587758e+01 14 1.96331491e+01 1.79817449e+01 -1.34982629e+01 15 -8.17040109e+00 -6.97634489e+00 3.36258927e+00 16 1.24206109e+01 3.06634161e+01 2.71815494e+01 17 -2.97044684e+01 -1.03997248e+01 1.82554605e+01 18 1.56727032e+01 3.44255647e+00 2.77401848e+01 19 -2.63049628e+01 -1.19511683e+01 -1.00587298e+00 20 2.06664353e+01 3.27653716e+01 2.80479057e+01 21 1.94483354e+01 -1.30161002e+01 -2.17936077e+01 22 -3.51694122e+01 -7.84394584e+00 6.56962644e+00 23 1.22686031e+01 -1.32114017e+01 1.40959839e+01 24 -5.75820089e+00 1.24648885e+01 2.49061575e+01 25 -8.93173417e+00 1.08919732e+01 2.33214898e+00 26 2.37939132e+01 -7.78602561e+00 -6.23250991e+01 27 -4.36906318e+01 -4.05528646e+01 2.49277378e+00 28 -3.52732494e+01 1.06401928e+01 3.57486071e+01 29 9.26119523e+00 -8.79655429e+00 -2.01949852e+01 30 -1.15614057e+01 -1.56037780e+01 4.60654886e-01 31 1.86478664e+01 -6.09415489e+00 2.86193817e+00 32 5.81309465e+01 4.20275839e+01 1.65195599e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==63625== Memcheck, a memory error detector ==63625== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==63625== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==63625== Command: python runner2.py Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==63625== ==64736== Warning: invalid file descriptor 1048564 in syscall close() ==64736== Warning: invalid file descriptor 1048565 in syscall close() ==64736== Warning: invalid file descriptor 1048566 in syscall close() ==64736== Warning: invalid file descriptor 1048567 in syscall close() ==64736== Use --log-fd= to select an alternative log fd. ==64736== Warning: invalid file descriptor 1048568 in syscall close() ==64736== Warning: invalid file descriptor 1048569 in syscall close() ==64737== Warning: invalid file descriptor 1048564 in syscall close() ==64737== Warning: invalid file descriptor 1048565 in syscall close() ==64737== Warning: invalid file descriptor 1048566 in syscall close() ==64737== Warning: invalid file descriptor 1048567 in syscall close() ==64737== Use --log-fd= to select an alternative log fd. ==64737== Warning: invalid file descriptor 1048568 in syscall close() ==64737== Warning: invalid file descriptor 1048569 in syscall close() ==64738== Warning: invalid file descriptor 1048564 in syscall close() ==64738== Warning: invalid file descriptor 1048565 in syscall close() ==64738== Warning: invalid file descriptor 1048566 in syscall close() ==64738== Warning: invalid file descriptor 1048567 in syscall close() ==64738== Use --log-fd= to select an alternative log fd. ==64738== Warning: invalid file descriptor 1048568 in syscall close() ==64738== Warning: invalid file descriptor 1048569 in syscall close() ==64739== Warning: invalid file descriptor 1048564 in syscall close() ==64739== Warning: invalid file descriptor 1048565 in syscall close() ==64739== Warning: invalid file descriptor 1048566 in syscall close() ==64739== Warning: invalid file descriptor 1048567 in syscall close() ==64739== Use --log-fd= to select an alternative log fd. ==64739== Warning: invalid file descriptor 1048568 in syscall close() ==64739== Warning: invalid file descriptor 1048569 in syscall close() ==64746== Warning: invalid file descriptor 1048564 in syscall close() ==64746== Warning: invalid file descriptor 1048565 in syscall close() ==64746== Warning: invalid file descriptor 1048566 in syscall close() ==64746== Warning: invalid file descriptor 1048567 in syscall close() ==64746== Use --log-fd= to select an alternative log fd. ==64746== Warning: invalid file descriptor 1048568 in syscall close() ==64746== Warning: invalid file descriptor 1048569 in syscall close() ==64749== Warning: invalid file descriptor 1048564 in syscall close() ==64749== Warning: invalid file descriptor 1048565 in syscall close() ==64749== Warning: invalid file descriptor 1048566 in syscall close() ==64749== Warning: invalid file descriptor 1048567 in syscall close() ==64749== Use --log-fd= to select an alternative log fd. ==64749== Warning: invalid file descriptor 1048568 in syscall close() ==64749== Warning: invalid file descriptor 1048569 in syscall close() ==64759== Warning: invalid file descriptor 1048564 in syscall close() ==64759== Warning: invalid file descriptor 1048565 in syscall close() ==64759== Warning: invalid file descriptor 1048566 in syscall close() ==64759== Warning: invalid file descriptor 1048567 in syscall close() ==64759== Use --log-fd= to select an alternative log fd. ==64759== Warning: invalid file descriptor 1048568 in syscall close() ==64759== Warning: invalid file descriptor 1048569 in syscall close() ==64760== Warning: invalid file descriptor 1048564 in syscall close() ==64760== Warning: invalid file descriptor 1048565 in syscall close() ==64760== Warning: invalid file descriptor 1048566 in syscall close() ==64760== Warning: invalid file descriptor 1048567 in syscall close() ==64760== Use --log-fd= to select an alternative log fd. ==64760== Warning: invalid file descriptor 1048568 in syscall close() ==64760== Warning: invalid file descriptor 1048569 in syscall close() ==64823== Warning: invalid file descriptor 1048564 in syscall close() ==64823== Warning: invalid file descriptor 1048565 in syscall close() ==64823== Warning: invalid file descriptor 1048566 in syscall close() ==64823== Warning: invalid file descriptor 1048567 in syscall close() ==64823== Use --log-fd= to select an alternative log fd. ==64823== Warning: invalid file descriptor 1048568 in syscall close() ==64823== Warning: invalid file descriptor 1048569 in syscall close() ==64824== Warning: invalid file descriptor 1048564 in syscall close() ==64824== Warning: invalid file descriptor 1048565 in syscall close() ==64824== Warning: invalid file descriptor 1048566 in syscall close() ==64824== Warning: invalid file descriptor 1048567 in syscall close() ==64824== Use --log-fd= to select an alternative log fd. ==64824== Warning: invalid file descriptor 1048568 in syscall close() ==64824== Warning: invalid file descriptor 1048569 in syscall close() ==64825== Warning: invalid file descriptor 1048564 in syscall close() ==64825== Warning: invalid file descriptor 1048565 in syscall close() ==64825== Warning: invalid file descriptor 1048566 in syscall close() ==64825== Warning: invalid file descriptor 1048567 in syscall close() ==64825== Use --log-fd= to select an alternative log fd. ==64825== Warning: invalid file descriptor 1048568 in syscall close() ==64825== Warning: invalid file descriptor 1048569 in syscall close() ==64826== Warning: invalid file descriptor 1048564 in syscall close() ==64826== Warning: invalid file descriptor 1048565 in syscall close() ==64826== Warning: invalid file descriptor 1048566 in syscall close() ==64826== Warning: invalid file descriptor 1048567 in syscall close() ==64826== Use --log-fd= to select an alternative log fd. ==64826== Warning: invalid file descriptor 1048568 in syscall close() ==64826== Warning: invalid file descriptor 1048569 in syscall close() ==64901== Warning: invalid file descriptor 1048564 in syscall close() ==64901== Warning: invalid file descriptor 1048565 in syscall close() ==64901== Warning: invalid file descriptor 1048566 in syscall close() ==64901== Warning: invalid file descriptor 1048567 in syscall close() ==64901== Use --log-fd= to select an alternative log fd. ==64901== Warning: invalid file descriptor 1048568 in syscall close() ==64901== Warning: invalid file descriptor 1048569 in syscall close() ==64902== Warning: invalid file descriptor 1048564 in syscall close() ==64902== Warning: invalid file descriptor 1048565 in syscall close() ==64902== Warning: invalid file descriptor 1048566 in syscall close() ==64902== Warning: invalid file descriptor 1048567 in syscall close() ==64902== Use --log-fd= to select an alternative log fd. ==64902== Warning: invalid file descriptor 1048568 in syscall close() ==64902== Warning: invalid file descriptor 1048569 in syscall close() ==64903== Warning: invalid file descriptor 1048564 in syscall close() ==64903== Warning: invalid file descriptor 1048565 in syscall close() ==64903== Warning: invalid file descriptor 1048566 in syscall close() ==64903== Warning: invalid file descriptor 1048567 in syscall close() ==64903== Use --log-fd= to select an alternative log fd. ==64903== Warning: invalid file descriptor 1048568 in syscall close() ==64903== Warning: invalid file descriptor 1048569 in syscall close() ==64904== Warning: invalid file descriptor 1048564 in syscall close() ==64904== Warning: invalid file descriptor 1048565 in syscall close() ==64904== Warning: invalid file descriptor 1048566 in syscall close() ==64904== Warning: invalid file descriptor 1048567 in syscall close() ==64904== Use --log-fd= to select an alternative log fd. ==64904== Warning: invalid file descriptor 1048568 in syscall close() ==64904== Warning: invalid file descriptor 1048569 in syscall close() ==64965== Warning: invalid file descriptor 1048564 in syscall close() ==64965== Warning: invalid file descriptor 1048565 in syscall close() ==64965== Warning: invalid file descriptor 1048566 in syscall close() ==64965== Warning: invalid file descriptor 1048567 in syscall close() ==64965== Use --log-fd= to select an alternative log fd. ==64965== Warning: invalid file descriptor 1048568 in syscall close() ==64965== Warning: invalid file descriptor 1048569 in syscall close() ==64975== Warning: invalid file descriptor 1048564 in syscall close() ==64975== Warning: invalid file descriptor 1048565 in syscall close() ==64975== Warning: invalid file descriptor 1048566 in syscall close() ==64975== Warning: invalid file descriptor 1048567 in syscall close() ==64975== Use --log-fd= to select an alternative log fd. ==64975== Warning: invalid file descriptor 1048568 in syscall close() ==64975== Warning: invalid file descriptor 1048569 in syscall close() ==64983== Warning: invalid file descriptor 1048564 in syscall close() ==64983== Warning: invalid file descriptor 1048565 in syscall close() ==64983== Warning: invalid file descriptor 1048566 in syscall close() ==64983== Warning: invalid file descriptor 1048567 in syscall close() ==64983== Use --log-fd= to select an alternative log fd. ==64983== Warning: invalid file descriptor 1048568 in syscall close() ==64983== Warning: invalid file descriptor 1048569 in syscall close() ==64984== Warning: invalid file descriptor 1048564 in syscall close() ==64984== Warning: invalid file descriptor 1048565 in syscall close() ==64984== Warning: invalid file descriptor 1048566 in syscall close() ==64984== Warning: invalid file descriptor 1048567 in syscall close() ==64984== Use --log-fd= to select an alternative log fd. ==64984== Warning: invalid file descriptor 1048568 in syscall close() ==64984== Warning: invalid file descriptor 1048569 in syscall close() ==65961== Warning: invalid file descriptor 1048564 in syscall close() ==65961== Warning: invalid file descriptor 1048565 in syscall close() ==65961== Warning: invalid file descriptor 1048566 in syscall close() ==65961== Warning: invalid file descriptor 1048567 in syscall close() ==65961== Use --log-fd= to select an alternative log fd. ==65961== Warning: invalid file descriptor 1048568 in syscall close() ==65961== Warning: invalid file descriptor 1048569 in syscall close() ==65968== Warning: invalid file descriptor 1048564 in syscall close() ==65968== Warning: invalid file descriptor 1048565 in syscall close() ==65968== Warning: invalid file descriptor 1048566 in syscall close() ==65968== Warning: invalid file descriptor 1048567 in syscall close() ==65968== Use --log-fd= to select an alternative log fd. ==65968== Warning: invalid file descriptor 1048568 in syscall close() ==65968== Warning: invalid file descriptor 1048569 in syscall close() ==65980== Warning: invalid file descriptor 1048564 in syscall close() ==65980== Warning: invalid file descriptor 1048565 in syscall close() ==65980== Warning: invalid file descriptor 1048566 in syscall close() ==65980== Warning: invalid file descriptor 1048567 in syscall close() ==65980== Use --log-fd= to select an alternative log fd. ==65980== Warning: invalid file descriptor 1048568 in syscall close() ==65980== Warning: invalid file descriptor 1048569 in syscall close() ==65987== Warning: invalid file descriptor 1048564 in syscall close() ==65987== Warning: invalid file descriptor 1048565 in syscall close() ==65987== Warning: invalid file descriptor 1048566 in syscall close() ==65987== Warning: invalid file descriptor 1048567 in syscall close() ==65987== Use --log-fd= to select an alternative log fd. ==65987== Warning: invalid file descriptor 1048568 in syscall close() ==65987== Warning: invalid file descriptor 1048569 in syscall close() ==66286== Warning: invalid file descriptor 1048564 in syscall close() ==66286== Warning: invalid file descriptor 1048565 in syscall close() ==66286== Warning: invalid file descriptor 1048566 in syscall close() ==66286== Warning: invalid file descriptor 1048567 in syscall close() ==66286== Use --log-fd= to select an alternative log fd. ==66286== Warning: invalid file descriptor 1048568 in syscall close() ==66286== Warning: invalid file descriptor 1048569 in syscall close() ==66288== Warning: invalid file descriptor 1048564 in syscall close() ==66288== Warning: invalid file descriptor 1048565 in syscall close() ==66288== Warning: invalid file descriptor 1048566 in syscall close() ==66288== Warning: invalid file descriptor 1048567 in syscall close() ==66288== Use --log-fd= to select an alternative log fd. ==66288== Warning: invalid file descriptor 1048568 in syscall close() ==66288== Warning: invalid file descriptor 1048569 in syscall close() ==66297== Warning: invalid file descriptor 1048564 in syscall close() ==66297== Warning: invalid file descriptor 1048565 in syscall close() ==66297== Warning: invalid file descriptor 1048566 in syscall close() ==66297== Warning: invalid file descriptor 1048567 in syscall close() ==66297== Use --log-fd= to select an alternative log fd. ==66297== Warning: invalid file descriptor 1048568 in syscall close() ==66297== Warning: invalid file descriptor 1048569 in syscall close() ==66305== Warning: invalid file descriptor 1048564 in syscall close() ==66305== Warning: invalid file descriptor 1048565 in syscall close() ==66305== Warning: invalid file descriptor 1048566 in syscall close() ==66305== Warning: invalid file descriptor 1048567 in syscall close() ==66305== Use --log-fd= to select an alternative log fd. ==66305== Warning: invalid file descriptor 1048568 in syscall close() ==66305== Warning: invalid file descriptor 1048569 in syscall close() ==63625== ==63625== HEAP SUMMARY: ==63625== in use at exit: 1,780,295 bytes in 1,487 blocks ==63625== total heap usage: 59,966 allocs, 58,479 frees, 120,319,169 bytes allocated ==63625== ==63625== LEAK SUMMARY: ==63625== definitely lost: 0 bytes in 0 blocks ==63625== indirectly lost: 0 bytes in 0 blocks ==63625== possibly lost: 178,423 bytes in 96 blocks ==63625== still reachable: 1,601,872 bytes in 1,391 blocks ==63625== suppressed: 0 bytes in 0 blocks ==63625== Rerun with --leak-check=full to see details of leaked memory ==63625== ==63625== For counts of detected and suppressed errors, rerun with: -v ==63625== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 13780 from 622) ================================================================================ 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.