!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 Supported species : Al H Ni 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 = 84.46558183452572 Forces: 1 -5.25452765e+00 -9.10770256e+00 -9.85530003e+00 2 -4.14714186e+00 5.91009671e+00 -8.89117953e+00 3 4.67448847e+00 -1.47007156e+01 -6.23055600e+00 4 -1.03656406e+01 4.57676506e+00 1.64289353e+00 5 -1.03819264e+00 -1.51698183e+01 -5.43934866e+00 6 9.44777830e+00 5.46003368e+00 -1.02882333e+01 7 1.06954112e+01 -2.23292046e+01 -1.36916660e+01 8 -1.09188250e+01 -8.92592513e+00 -3.61272047e+00 9 -9.29784067e+00 -7.04741430e+00 -1.64460370e+01 10 -3.27262437e+00 1.75222159e+01 -1.78796829e+01 11 -1.30531033e+00 -1.12572122e+01 -7.36359547e-01 12 -1.23923806e+01 1.75458640e+01 5.42410544e-01 13 -2.97524595e+00 -1.17420191e+01 -3.17971574e+01 14 8.89575133e+00 1.07423566e+01 -7.80728367e+00 15 2.93788643e+01 -7.22766040e+00 2.23797104e+00 16 4.02598782e+00 2.68705629e+01 8.46777208e+00 17 -1.68374992e+01 -9.71721493e+00 -3.14300289e+00 18 5.15383825e+00 9.80574896e+00 6.36933863e+00 19 7.29837528e+00 -1.09566864e+01 9.54026513e+00 20 -7.22629808e+00 7.80550410e+00 8.57662755e+00 21 -1.12571834e+01 -1.08898026e+01 8.15574563e+00 22 1.88825177e+01 1.55962488e+01 1.32652423e+01 23 4.13739009e+00 -2.16396012e+00 8.89609258e+00 24 4.73274646e+00 -6.22564464e+00 6.65152961e+00 25 -1.48820991e+01 -5.71276906e+00 1.29053745e+01 26 -5.95356997e+00 2.00048899e+01 -7.16150390e+00 27 -2.37923284e-01 -1.87165303e+01 1.09098776e+01 28 -1.98389265e+01 1.57049059e+01 5.37388132e+00 29 -5.54856966e+00 -8.90999103e+00 7.42035695e+00 30 1.08152967e+01 1.52682701e+01 3.83827175e+00 31 1.63323421e+01 -7.45201304e+00 1.22969948e+01 32 8.27901075e+00 1.54388216e+01 1.58893857e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 84.46558183452572 Forces: 1 -5.25452765e+00 -9.10770256e+00 -9.85530003e+00 2 -4.14714186e+00 5.91009671e+00 -8.89117953e+00 3 4.67448847e+00 -1.47007156e+01 -6.23055600e+00 4 -1.03656406e+01 4.57676506e+00 1.64289353e+00 5 -1.03819264e+00 -1.51698183e+01 -5.43934866e+00 6 9.44777830e+00 5.46003368e+00 -1.02882333e+01 7 1.06954112e+01 -2.23292046e+01 -1.36916660e+01 8 -1.09188250e+01 -8.92592513e+00 -3.61272047e+00 9 -9.29784067e+00 -7.04741430e+00 -1.64460370e+01 10 -3.27262437e+00 1.75222159e+01 -1.78796829e+01 11 -1.30531033e+00 -1.12572122e+01 -7.36359547e-01 12 -1.23923806e+01 1.75458640e+01 5.42410544e-01 13 -2.97524595e+00 -1.17420191e+01 -3.17971574e+01 14 8.89575133e+00 1.07423566e+01 -7.80728367e+00 15 2.93788643e+01 -7.22766040e+00 2.23797104e+00 16 4.02598782e+00 2.68705629e+01 8.46777208e+00 17 -1.68374992e+01 -9.71721493e+00 -3.14300289e+00 18 5.15383825e+00 9.80574896e+00 6.36933863e+00 19 7.29837528e+00 -1.09566864e+01 9.54026513e+00 20 -7.22629808e+00 7.80550410e+00 8.57662755e+00 21 -1.12571834e+01 -1.08898026e+01 8.15574563e+00 22 1.88825177e+01 1.55962488e+01 1.32652423e+01 23 4.13739009e+00 -2.16396012e+00 8.89609258e+00 24 4.73274646e+00 -6.22564464e+00 6.65152961e+00 25 -1.48820991e+01 -5.71276906e+00 1.29053745e+01 26 -5.95356997e+00 2.00048899e+01 -7.16150390e+00 27 -2.37923284e-01 -1.87165303e+01 1.09098776e+01 28 -1.98389265e+01 1.57049059e+01 5.37388132e+00 29 -5.54856966e+00 -8.90999103e+00 7.42035695e+00 30 1.08152967e+01 1.52682701e+01 3.83827175e+00 31 1.63323421e+01 -7.45201304e+00 1.22969948e+01 32 8.27901075e+00 1.54388216e+01 1.58893857e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -24.373858738715715 Forces: 1 7.84265747e-01 7.74314745e-01 6.36781442e-01 2 -7.88434741e-01 5.32918436e-02 2.57981140e+00 3 -7.85931656e-01 1.86455587e+00 8.74347271e-01 4 2.63997714e+00 -2.92298177e-01 -1.11808129e+00 5 3.55251732e-01 8.37429185e-01 7.96145037e-01 6 -1.70714562e+00 7.12128086e-01 1.78515331e+00 7 -2.80096617e+00 1.17385813e+00 1.20993961e+00 8 5.54720173e-01 -1.18206591e-01 -5.37315615e-01 9 1.40946824e+00 1.38037868e-02 9.73201633e-01 10 1.11443269e+00 -1.68887478e+00 1.66008365e+00 11 -6.87647744e-01 9.27567980e-01 1.65203721e+00 12 9.43884038e-01 -1.22531368e+00 3.93510785e-01 13 2.82427321e-01 1.24393376e+00 1.48017372e+00 14 -1.49868046e+00 -1.05221918e+00 6.16586946e-01 15 -1.71985765e+00 -1.15381791e+00 1.63471770e+00 16 -1.53208169e+00 -1.71027479e+00 -4.04760074e-01 17 2.44413446e+00 6.14666320e-01 6.96324490e-02 18 -9.92890375e-01 3.39710060e-01 1.09836900e+00 19 -2.04107807e+00 2.59560107e+00 -1.14786263e+00 20 2.42633005e+00 -1.16804927e+00 -1.75962266e+00 21 1.32709857e+00 1.32187485e+00 -1.68648049e+00 22 -1.36516958e+00 1.71477621e+00 -1.57451427e+00 23 -1.52208924e+00 1.32454290e+00 -3.20475133e-01 24 2.23180142e+00 7.82402031e-01 -1.01680910e+00 25 2.22732318e+00 1.10149502e+00 -1.34355170e-01 26 5.25983350e-01 -2.44442161e+00 -1.32079527e+00 27 -4.80948160e-01 9.79495692e-01 -1.49192284e+00 28 1.41125263e+00 -1.68643171e+00 -1.33229362e+00 29 1.43503054e+00 -5.28048245e-01 -7.63094896e-01 30 -8.56934101e-01 -1.79730186e+00 -8.16606653e-01 31 -1.97597482e+00 -1.93502911e+00 -1.34673334e+00 32 -1.35755119e+00 -1.57516065e+00 -6.88768118e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -24.373858738715715 Forces: 1 7.84265747e-01 7.74314745e-01 6.36781442e-01 2 -7.88434741e-01 5.32918436e-02 2.57981140e+00 3 -7.85931656e-01 1.86455587e+00 8.74347271e-01 4 2.63997714e+00 -2.92298177e-01 -1.11808129e+00 5 3.55251732e-01 8.37429185e-01 7.96145037e-01 6 -1.70714562e+00 7.12128086e-01 1.78515331e+00 7 -2.80096617e+00 1.17385813e+00 1.20993961e+00 8 5.54720173e-01 -1.18206591e-01 -5.37315615e-01 9 1.40946824e+00 1.38037868e-02 9.73201633e-01 10 1.11443269e+00 -1.68887478e+00 1.66008365e+00 11 -6.87647744e-01 9.27567980e-01 1.65203721e+00 12 9.43884038e-01 -1.22531368e+00 3.93510785e-01 13 2.82427321e-01 1.24393376e+00 1.48017372e+00 14 -1.49868046e+00 -1.05221918e+00 6.16586946e-01 15 -1.71985765e+00 -1.15381791e+00 1.63471770e+00 16 -1.53208169e+00 -1.71027479e+00 -4.04760074e-01 17 2.44413446e+00 6.14666320e-01 6.96324490e-02 18 -9.92890375e-01 3.39710060e-01 1.09836900e+00 19 -2.04107807e+00 2.59560107e+00 -1.14786263e+00 20 2.42633005e+00 -1.16804927e+00 -1.75962266e+00 21 1.32709857e+00 1.32187485e+00 -1.68648049e+00 22 -1.36516958e+00 1.71477621e+00 -1.57451427e+00 23 -1.52208924e+00 1.32454290e+00 -3.20475133e-01 24 2.23180142e+00 7.82402031e-01 -1.01680910e+00 25 2.22732318e+00 1.10149502e+00 -1.34355170e-01 26 5.25983350e-01 -2.44442161e+00 -1.32079527e+00 27 -4.80948160e-01 9.79495692e-01 -1.49192284e+00 28 1.41125263e+00 -1.68643171e+00 -1.33229362e+00 29 1.43503054e+00 -5.28048245e-01 -7.63094896e-01 30 -8.56934101e-01 -1.79730186e+00 -8.16606653e-01 31 -1.97597482e+00 -1.93502911e+00 -1.34673334e+00 32 -1.35755119e+00 -1.57516065e+00 -6.88768118e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -57.896961842515736 Forces: 1 -7.13256539e+00 -1.50945951e+00 -7.71004735e+00 2 -4.95472850e-01 2.13353171e+00 -4.87287074e+00 3 6.23683411e+00 -7.77427078e+00 6.03111415e+00 4 -7.63366739e+00 1.79411639e+00 -6.85071345e+00 5 -2.59308523e+00 -7.00179276e+00 -7.64235216e+00 6 1.12977947e+00 2.61439431e+00 -2.98666352e+00 7 9.10970483e+00 -3.50691170e+00 1.46882840e+00 8 3.86941885e-01 4.75209386e+00 2.01629042e+00 9 -2.00033895e+00 -1.61081215e+00 -7.34478477e-02 10 -5.60960245e+00 8.04318145e+00 -5.46230944e+00 11 -2.58599601e+00 -1.06587028e+01 -3.74256004e+00 12 -6.16209228e+00 5.44322251e+00 -3.84919508e+00 13 8.63176675e+00 -7.60122439e+00 -6.46674401e+00 14 7.49142155e-02 -3.38625800e-01 6.87133978e-01 15 5.28301732e+00 1.09976643e+00 -4.89335838e+00 16 1.15153800e+01 1.00353850e+01 -1.23936498e+00 17 -5.48109560e+00 -9.87070227e+00 -5.42343880e+00 18 6.55245304e+00 2.08765883e+00 2.01137645e+00 19 6.45003631e+00 -3.76810552e+00 7.92512175e+00 20 -7.47380086e+00 5.51034116e+00 5.89335159e+00 21 -3.27294557e+00 -6.50721916e+00 2.20986335e+00 22 5.75790994e+00 2.04549806e+00 -2.89808546e+00 23 1.34175637e+00 -3.77453992e+00 4.54480984e+00 24 -1.85714839e+00 -2.99024328e+00 5.40197049e+00 25 -7.76431764e+00 2.32975880e+00 5.27375940e+00 26 -4.98830566e-01 9.41313431e+00 1.13174998e+01 27 -1.93423174e+00 3.59046092e+00 2.76187474e+00 28 -8.70330720e-02 3.14500403e-02 2.49592023e-01 29 -5.93606798e+00 -1.82009882e+00 8.90540741e-01 30 4.95453254e+00 3.99259704e+00 -3.20608367e+00 31 4.45425174e+00 1.94145157e+00 3.58745280e+00 32 -3.36098659e+00 1.87466646e+00 5.04665498e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -57.896961842515736 Forces: 1 -7.13256539e+00 -1.50945951e+00 -7.71004735e+00 2 -4.95472850e-01 2.13353171e+00 -4.87287074e+00 3 6.23683411e+00 -7.77427078e+00 6.03111415e+00 4 -7.63366739e+00 1.79411639e+00 -6.85071345e+00 5 -2.59308523e+00 -7.00179276e+00 -7.64235216e+00 6 1.12977947e+00 2.61439431e+00 -2.98666352e+00 7 9.10970483e+00 -3.50691170e+00 1.46882840e+00 8 3.86941885e-01 4.75209386e+00 2.01629042e+00 9 -2.00033895e+00 -1.61081215e+00 -7.34478477e-02 10 -5.60960245e+00 8.04318145e+00 -5.46230944e+00 11 -2.58599601e+00 -1.06587028e+01 -3.74256004e+00 12 -6.16209228e+00 5.44322251e+00 -3.84919508e+00 13 8.63176675e+00 -7.60122439e+00 -6.46674401e+00 14 7.49142155e-02 -3.38625800e-01 6.87133978e-01 15 5.28301732e+00 1.09976643e+00 -4.89335838e+00 16 1.15153800e+01 1.00353850e+01 -1.23936498e+00 17 -5.48109560e+00 -9.87070227e+00 -5.42343880e+00 18 6.55245304e+00 2.08765883e+00 2.01137645e+00 19 6.45003631e+00 -3.76810552e+00 7.92512175e+00 20 -7.47380086e+00 5.51034116e+00 5.89335159e+00 21 -3.27294557e+00 -6.50721916e+00 2.20986335e+00 22 5.75790994e+00 2.04549806e+00 -2.89808546e+00 23 1.34175637e+00 -3.77453992e+00 4.54480984e+00 24 -1.85714839e+00 -2.99024328e+00 5.40197049e+00 25 -7.76431764e+00 2.32975880e+00 5.27375940e+00 26 -4.98830566e-01 9.41313431e+00 1.13174998e+01 27 -1.93423174e+00 3.59046092e+00 2.76187474e+00 28 -8.70330720e-02 3.14500403e-02 2.49592023e-01 29 -5.93606798e+00 -1.82009882e+00 8.90540741e-01 30 4.95453254e+00 3.99259704e+00 -3.20608367e+00 31 4.45425174e+00 1.94145157e+00 3.58745280e+00 32 -3.36098659e+00 1.87466646e+00 5.04665498e+00 MIXED STRUCTURE (pbc=False)-- Species = Al H Ni (Configuration in file "config-F-AlHNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -29.653373126317447 Forces: 1 -2.52522091e+00 -4.75261462e+00 -1.90907588e+00 2 3.41530540e+00 -6.27162372e+00 -1.80387658e+01 3 1.66990074e-01 -2.07109268e+00 -1.49170991e+00 4 -1.16382499e+01 -3.91709803e+00 -4.27150642e+00 5 -1.06954436e+00 -1.44099661e+01 -9.28974020e+00 6 8.24520626e+00 4.13770333e+00 -8.27959214e+00 7 1.22445485e+01 -8.08330095e+00 2.22557801e+00 8 8.37014600e+00 4.10231540e+00 1.17042466e+01 9 -1.43983892e+01 1.27818654e+01 -5.84967643e+00 10 -1.02947616e-01 9.16163485e-03 -2.21726788e-01 11 5.11711840e+00 1.97785300e+01 -1.48177829e+00 12 -1.20241244e-01 -1.54990841e-01 3.42335092e-01 13 -8.07952896e-01 4.99120172e+00 -1.07243115e+01 14 8.61786431e+00 1.74996231e+00 -5.84914172e+00 15 8.63884859e-01 1.14764068e-01 4.02861920e-01 16 -5.22838868e+00 5.24853494e+00 9.11002298e+00 17 -4.94563794e+00 -1.13524690e+01 5.21005927e+00 18 6.95712910e+00 -1.59706345e+00 1.47327974e+01 19 7.83027094e-03 -7.98214315e-01 9.33961834e-01 20 -2.08668672e+00 -2.44818789e-02 4.61589475e+00 21 -5.72449181e+00 -9.31300275e+00 7.71268543e+00 22 1.03136442e+00 1.85387950e-01 3.45718974e-01 23 2.20050309e+00 1.31888955e+00 1.82278821e+00 24 1.00428570e+00 -6.81597133e-02 1.23791897e+00 25 -9.85684796e+00 8.00032873e+00 6.64035908e+00 26 -1.53851829e+00 -1.69774774e-01 -7.01973943e-01 27 3.99080653e-01 1.58506226e+00 7.64886842e-01 28 4.16798314e-01 -8.75239002e-02 -4.68587595e-01 29 8.28535079e-01 9.39955717e-01 6.30302137e-01 30 3.28046389e-01 3.24805303e-02 1.16913708e+00 31 3.92342833e+00 -3.52366051e+00 -2.08403042e+00 32 -4.09494760e+00 1.61889382e+00 1.06006248e+00 MIXED STRUCTURE (pbc=True)-- Species = Al H Ni (Configuration in file "config-T-AlHNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -22.97940121829002 Forces: 1 5.30419782e+00 -1.57094622e+01 1.66573643e+00 2 9.49982693e+00 -5.27186747e+00 -1.12996920e+01 3 8.49076608e-01 -2.23513638e+00 -1.51922279e+00 4 -7.84844877e+00 -2.30656415e+00 -6.39678660e-01 5 -2.56334672e+00 -8.70039325e+00 -1.12391313e+01 6 -1.03144037e+01 6.20080138e+00 -4.88677836e+00 7 1.52766807e+01 2.28649994e+00 2.97057561e+00 8 8.15100582e+00 4.30499750e+00 1.11280124e+01 9 -8.66991981e+00 1.97479169e+01 -1.40198814e+00 10 -3.11323065e-01 -8.78495468e-01 -2.32619182e-01 11 5.15481934e+00 1.95020685e+01 -1.90233058e+00 12 2.01710868e-01 -4.92065888e-01 2.70398550e-01 13 -2.16619844e+00 -3.16005446e+00 7.85403807e-01 14 9.71655346e+00 3.36987432e+00 -3.04139136e+00 15 8.04780565e-01 -3.86033190e-02 5.32449177e-01 16 -8.54928154e+00 -1.37286445e+01 7.92983759e+00 17 -4.12603482e+00 -8.66940608e+00 3.38201109e+00 18 7.01896508e+00 -1.77060675e+00 1.40007388e+01 19 -1.88488514e-01 -1.00546493e+00 6.64510358e-02 20 -8.00831949e-02 2.18551368e+00 -1.37041238e+01 21 -2.67283122e+00 9.50434946e-01 9.47080448e+00 22 6.73652096e-01 1.51051978e+00 -4.42398867e-02 23 -3.81665685e+00 -3.00204979e+00 3.76879471e+00 24 1.02373159e+00 1.46076097e-01 6.71633418e-01 25 -9.12295808e+00 7.53771821e+00 5.05457487e+00 26 -3.76603135e+00 -7.77194024e+00 8.20411529e-01 27 8.37012558e-01 2.68398920e+00 -5.60762645e-02 28 5.13712356e-02 -2.05805560e-01 -1.18805005e-01 29 5.16919579e-01 8.20758981e-01 2.28275751e-01 30 7.88541442e-01 -4.04253658e-01 9.45603802e-01 31 6.23629737e+00 -5.46077325e+00 -6.47460235e+00 32 -7.90913703e+00 9.56441790e+00 -7.13103345e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.