!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 Supported species : Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 71.37338217119415 Forces: 1 -4.67982609e+00 -1.07188260e+01 -1.26056739e+01 2 -6.26878116e+00 1.09517575e+01 -4.82982927e+00 3 9.60451274e+00 -1.26218820e+01 -8.78790328e+00 4 -4.07990999e+00 1.00826025e+01 8.43720408e+00 5 -2.72689835e-01 -1.60595227e+01 -6.09177625e+00 6 6.39188407e+00 7.21648575e+00 -7.74900655e+00 7 1.79103601e+01 -1.82755168e+01 -6.14401658e+00 8 -2.05312013e+01 -1.68121513e+01 -5.80648750e+00 9 -1.37263929e+01 -1.54801080e+01 -2.16308711e+01 10 -1.14488153e+00 2.91268373e+01 -1.82892166e+01 11 -8.68697375e+00 -2.30560374e+01 1.01726269e+01 12 -1.26971242e+01 1.97422921e+01 3.99215226e+00 13 3.84180918e+00 -1.64945803e+01 -2.92341445e+01 14 1.62974828e+01 1.91629851e+01 -1.22846748e+01 15 3.37450538e+01 -9.73244246e+00 5.22590474e+00 16 -2.27082978e-01 2.89548465e+01 8.65044941e+00 17 -2.51270171e+01 -1.25801334e+01 -1.07368502e+01 18 5.63629084e+00 2.32782736e+01 -5.65060622e+00 19 1.19094216e+01 -2.58007147e+01 1.50795334e+01 20 -9.61337700e+00 1.64124781e+01 1.29725479e+01 21 -2.25870029e+01 -1.38650750e+01 5.07037484e+00 22 2.36461681e+01 1.60574957e+01 9.04460702e+00 23 6.17561881e+00 -1.18824543e+00 1.16023459e+01 24 8.63430076e+00 8.81584919e+00 7.63015928e+00 25 -2.30796566e+01 -1.78902275e+01 1.05244692e-01 26 -1.38706044e-01 2.89503330e+01 -1.73318696e+01 27 -4.41521357e-01 -1.50954988e+01 2.18829666e+01 28 -7.65708070e+00 8.11174475e+00 8.38671156e+00 29 -1.05264029e+01 -1.31514070e+01 8.39608052e+00 30 8.70639487e+00 1.66690527e+01 -7.07619400e+00 31 1.75087538e+01 -1.93783339e+01 1.63899713e+01 32 1.47757690e+00 1.46676689e+01 2.12102399e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = 71.37338217119415 Forces: 1 -4.67982609e+00 -1.07188260e+01 -1.26056739e+01 2 -6.26878116e+00 1.09517575e+01 -4.82982927e+00 3 9.60451274e+00 -1.26218820e+01 -8.78790328e+00 4 -4.07990999e+00 1.00826025e+01 8.43720408e+00 5 -2.72689835e-01 -1.60595227e+01 -6.09177625e+00 6 6.39188407e+00 7.21648575e+00 -7.74900655e+00 7 1.79103601e+01 -1.82755168e+01 -6.14401658e+00 8 -2.05312013e+01 -1.68121513e+01 -5.80648750e+00 9 -1.37263929e+01 -1.54801080e+01 -2.16308711e+01 10 -1.14488153e+00 2.91268373e+01 -1.82892166e+01 11 -8.68697375e+00 -2.30560374e+01 1.01726269e+01 12 -1.26971242e+01 1.97422921e+01 3.99215226e+00 13 3.84180918e+00 -1.64945803e+01 -2.92341445e+01 14 1.62974828e+01 1.91629851e+01 -1.22846748e+01 15 3.37450538e+01 -9.73244246e+00 5.22590474e+00 16 -2.27082978e-01 2.89548465e+01 8.65044941e+00 17 -2.51270171e+01 -1.25801334e+01 -1.07368502e+01 18 5.63629084e+00 2.32782736e+01 -5.65060622e+00 19 1.19094216e+01 -2.58007147e+01 1.50795334e+01 20 -9.61337700e+00 1.64124781e+01 1.29725479e+01 21 -2.25870029e+01 -1.38650750e+01 5.07037484e+00 22 2.36461681e+01 1.60574957e+01 9.04460702e+00 23 6.17561881e+00 -1.18824543e+00 1.16023459e+01 24 8.63430076e+00 8.81584919e+00 7.63015928e+00 25 -2.30796566e+01 -1.78902275e+01 1.05244692e-01 26 -1.38706044e-01 2.89503330e+01 -1.73318696e+01 27 -4.41521357e-01 -1.50954988e+01 2.18829666e+01 28 -7.65708070e+00 8.11174475e+00 8.38671156e+00 29 -1.05264029e+01 -1.31514070e+01 8.39608052e+00 30 8.70639487e+00 1.66690527e+01 -7.07619400e+00 31 1.75087538e+01 -1.93783339e+01 1.63899713e+01 32 1.47757690e+00 1.46676689e+01 2.12102399e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -64.12346721429513 Forces: 1 -1.74389721e+00 -8.67678415e-01 -7.01029492e-01 2 -1.79467627e+00 2.03868755e+00 -5.97782693e+00 3 -2.08409287e+00 -5.18227943e+00 3.11045292e+00 4 -5.02549421e+00 1.84371871e+00 -2.66337189e+00 5 -6.01601294e-01 -6.14404411e+00 -3.93979347e+00 6 5.16567723e+00 2.93933757e+00 -5.15972095e+00 7 4.09029172e+00 -4.37374110e+00 2.96473936e+00 8 -3.28930113e+00 1.43170472e+00 2.37992290e+00 9 -4.77068257e+00 -2.97936439e+00 -4.16286697e+00 10 3.12142352e+00 3.32463500e+00 -6.10238147e+00 11 2.86260448e+00 -8.70689765e-01 4.89583014e+00 12 -3.78236608e+00 3.76072609e+00 4.57557454e+00 13 -1.20102998e+00 2.47652022e+00 -4.29504095e+00 14 1.29658633e+00 5.57618192e-01 2.91783039e-02 15 4.85738959e+00 3.99209346e+00 -3.59077866e+00 16 2.01064187e+00 1.56324724e+00 1.71422378e+00 17 -1.85990590e+00 -4.76145969e+00 9.30002845e-01 18 1.31734939e+00 3.22194937e+00 -1.41222088e+00 19 -2.16205920e+00 -5.85052644e+00 4.05299735e+00 20 -2.98967555e+00 -4.05149991e-01 2.81062227e+00 21 1.03829022e+00 -5.79819073e+00 -3.54102124e+00 22 4.12354533e+00 -7.00081685e-01 1.33522672e+00 23 2.07143716e+00 -2.04266742e+00 1.99019833e+00 24 1.10939065e+00 1.40721656e+00 6.19749103e+00 25 -3.54830942e+00 3.95632807e-01 -2.79208603e+00 26 -2.64373931e+00 4.00822320e+00 -6.10629254e+00 27 -9.16581701e-01 -2.84486007e+00 6.67047346e+00 28 -2.98584707e+00 3.79653147e+00 2.19190910e+00 29 -6.65430535e-01 -2.81520280e+00 -4.31303607e+00 30 2.49402019e+00 4.37428209e+00 -1.83266983e+00 31 3.64673821e+00 -2.24077641e-01 5.21539078e+00 32 2.85930441e+00 4.72788942e+00 5.52590353e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -64.12346721429513 Forces: 1 -1.74389721e+00 -8.67678415e-01 -7.01029492e-01 2 -1.79467627e+00 2.03868755e+00 -5.97782693e+00 3 -2.08409287e+00 -5.18227943e+00 3.11045292e+00 4 -5.02549421e+00 1.84371871e+00 -2.66337189e+00 5 -6.01601294e-01 -6.14404411e+00 -3.93979347e+00 6 5.16567723e+00 2.93933757e+00 -5.15972095e+00 7 4.09029172e+00 -4.37374110e+00 2.96473936e+00 8 -3.28930113e+00 1.43170472e+00 2.37992290e+00 9 -4.77068257e+00 -2.97936439e+00 -4.16286697e+00 10 3.12142352e+00 3.32463500e+00 -6.10238147e+00 11 2.86260448e+00 -8.70689765e-01 4.89583014e+00 12 -3.78236608e+00 3.76072609e+00 4.57557454e+00 13 -1.20102998e+00 2.47652022e+00 -4.29504095e+00 14 1.29658633e+00 5.57618192e-01 2.91783039e-02 15 4.85738959e+00 3.99209346e+00 -3.59077866e+00 16 2.01064187e+00 1.56324724e+00 1.71422378e+00 17 -1.85990590e+00 -4.76145969e+00 9.30002845e-01 18 1.31734939e+00 3.22194937e+00 -1.41222088e+00 19 -2.16205920e+00 -5.85052644e+00 4.05299735e+00 20 -2.98967555e+00 -4.05149991e-01 2.81062227e+00 21 1.03829022e+00 -5.79819073e+00 -3.54102124e+00 22 4.12354533e+00 -7.00081685e-01 1.33522672e+00 23 2.07143716e+00 -2.04266742e+00 1.99019833e+00 24 1.10939065e+00 1.40721656e+00 6.19749103e+00 25 -3.54830942e+00 3.95632807e-01 -2.79208603e+00 26 -2.64373931e+00 4.00822320e+00 -6.10629254e+00 27 -9.16581701e-01 -2.84486007e+00 6.67047346e+00 28 -2.98584707e+00 3.79653147e+00 2.19190910e+00 29 -6.65430535e-01 -2.81520280e+00 -4.31303607e+00 30 2.49402019e+00 4.37428209e+00 -1.83266983e+00 31 3.64673821e+00 -2.24077641e-01 5.21539078e+00 32 2.85930441e+00 4.72788942e+00 5.52590353e+00 MIXED STRUCTURE (pbc=False)-- Species = Co Ni (Configuration in file "config-F-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 19.79708670766928 Forces: 1 -1.46176197e+01 -1.88990410e+01 -9.72445406e+00 2 1.05614885e+01 5.96237515e+00 -2.12889046e+01 3 3.97149630e+00 -9.62842712e+00 1.06300972e+01 4 -3.05509753e+01 -7.49719136e-01 1.10952160e+01 5 6.77465407e+00 -6.34817066e+00 -3.79438792e+00 6 2.08361602e+00 4.64293698e-01 -2.40973684e+00 7 7.82590143e+00 -1.70853882e+00 -3.64792038e+00 8 5.86626784e+00 -8.16970372e+00 -3.72487694e+00 9 -1.01836768e+01 1.14171847e-01 -9.25192660e+00 10 2.28180845e+00 1.85179763e+01 -1.25939033e+01 11 4.77257379e+00 6.83606263e+00 4.03986549e+00 12 -7.70438218e+00 3.69941177e+00 6.93736035e+00 13 6.79040999e+00 -2.52343955e+00 -1.19914308e+01 14 1.19356025e+01 4.37436296e+00 -1.51251900e+01 15 1.27470648e+01 -1.16171891e+01 -4.01939251e-01 16 -8.33900794e+00 2.06448706e+01 3.97135462e+00 17 -9.68020047e+00 -6.36630698e+00 -6.72748513e+00 18 1.06418144e+01 -1.19451130e+01 9.04170841e-01 19 2.08473101e+00 -8.78398972e+00 5.22854441e+00 20 -1.54883360e+01 -7.53048261e+00 1.29020941e+01 21 -3.65613778e+00 -1.86651089e+00 7.17110660e+00 22 1.46555673e+00 -1.10798575e+00 -2.30849135e+00 23 3.71851707e+00 -3.06892381e+00 3.28381615e-01 24 1.04121842e+01 -1.27257094e+00 4.98660724e+00 25 -1.26777573e+01 2.58248644e+00 -1.13281693e+01 26 2.28226948e+00 9.58036328e+00 -9.21223652e+00 27 8.20834453e+00 1.19484544e+01 2.17657912e+01 28 -8.17112807e+00 1.08801745e+01 9.52057985e+00 29 -8.60321879e+00 -1.02543497e+01 6.27140784e+00 30 2.03014950e+01 1.69960819e+01 -7.91865618e+00 31 5.42112313e+00 -8.28462515e+00 7.14167924e+00 32 -1.04744792e+01 7.52400221e+00 1.85554525e+01 MIXED STRUCTURE (pbc=True)-- Species = Co Ni (Configuration in file "config-T-CoNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 0.452732622679456 Forces: 1 -2.03221716e+01 -6.93565255e+00 -7.72018895e+00 2 3.96814885e+00 3.85732472e+00 -2.22578112e+00 3 3.80688382e+00 -1.89501368e+00 1.43381029e+01 4 -2.35227855e+01 6.50424103e-01 1.56944524e+01 5 5.60354724e+00 -5.39801190e+00 4.66158827e-01 6 -9.60662345e+00 -7.10993326e-01 -3.16350075e-01 7 1.08824311e+01 4.72987285e+00 -2.23274702e+00 8 5.01573211e+00 -8.36875348e+00 -4.03341568e+00 9 -1.87793680e+00 1.65061352e+00 -4.38252212e+00 10 1.18955768e+01 -1.61247112e+00 -8.80844831e+00 11 4.36929659e+00 7.10599392e+00 2.35859735e+00 12 -3.48312533e+00 2.86919802e+00 8.19943975e+00 13 6.62747831e+00 -1.61308959e+00 2.00255916e+00 14 1.68240151e+01 6.57508977e+00 -6.61584867e+00 15 9.71701833e+00 -1.12587586e+01 5.50187447e-02 16 -1.03908308e+01 5.57976499e+00 3.16057219e+00 17 -6.87343034e+00 2.87958545e+00 -1.70631953e+01 18 9.36963960e+00 -1.16405451e+01 3.06932398e-01 19 5.14777598e+00 -4.64319219e+00 3.13977417e+00 20 -2.64013712e+00 -1.05367745e+01 4.52911302e+00 21 -4.45627707e+00 3.49622013e+00 8.81662475e+00 22 -5.30525630e+00 -5.91744362e-01 -3.63868054e+00 23 -1.80725053e+00 -7.41468382e+00 -6.95742781e-02 24 2.04982938e+01 -1.48268991e-01 -1.50487328e+01 25 -7.96786169e+00 3.67519676e+00 -1.16052976e+01 26 2.08357952e+00 8.83422319e+00 -8.78174210e+00 27 4.19653964e+00 1.29347591e+01 1.46857548e+01 28 -1.24459655e+01 -4.92649474e+00 1.03499588e+01 29 -8.20542229e+00 -9.84547794e+00 5.41762437e+00 30 2.00060055e+01 1.42007947e+01 -6.93987941e+00 31 -3.73106666e+00 -3.18747801e+00 3.90358988e+00 32 -1.73758213e+01 1.16883427e+01 2.05813045e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.