!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_001 Supported species : Cd Te random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 544.581105401836 Forces: 1 -1.41202316e+01 -4.67358835e+01 -3.74738666e+01 2 -1.57248432e+01 1.20485052e+01 -3.72884047e+01 3 1.19495679e+01 -3.00503300e+01 -1.07148251e+01 4 -2.72591805e+01 3.11041644e+01 2.98832600e+01 5 1.05971019e+01 -4.84584056e+01 -2.02775609e+01 6 2.54313556e+01 3.80422244e+00 -3.22877386e+01 7 2.75996979e+01 -8.00028155e+01 -5.81892168e+01 8 -5.58711726e+01 -5.31331072e+01 1.05102302e+01 9 -4.27561156e+01 3.01174066e-01 -4.95267121e+01 10 -1.93089000e+01 6.40963740e+01 -5.77507626e+01 11 -2.54807346e+01 -3.99340412e+01 4.09641350e+01 12 -2.74217084e+01 3.27941043e+01 -7.59541259e+00 13 -1.57925785e+00 -1.30163282e+01 -1.17439634e+02 14 2.57201529e+01 2.63930282e+01 -1.88900176e+01 15 1.14908509e+02 1.06629877e+01 1.59439362e+01 16 1.58148168e+01 8.21344880e+01 3.21795253e+01 17 -5.01218058e+01 -2.58777440e+01 -4.78511941e+00 18 1.85328088e+01 3.47497537e+01 -1.60928883e+01 19 1.01736153e+01 -4.46823363e+01 3.29870286e+01 20 -2.78050692e+01 1.41006209e+01 2.92124465e+01 21 -3.05504973e+01 -3.38229378e+01 1.77380579e+01 22 5.75060397e+01 5.05195240e+01 5.80587215e+01 23 1.65753368e+01 -8.68392628e+00 2.20894303e+01 24 8.05048712e+00 6.34804424e+00 2.39812199e+01 25 -4.31945060e+01 -3.32138622e+01 -1.99131726e+01 26 -1.19007030e+01 6.15657649e+01 -2.38840146e+01 27 3.58544678e+01 -7.74554834e+01 5.48836277e+01 28 -7.40275080e+01 6.97960785e+01 2.98093345e+01 29 -1.85059103e+01 -3.31003404e+01 1.89320522e+01 30 3.23417975e+01 3.82804411e+01 1.46308910e+01 31 4.80477277e+01 -1.44741008e+01 3.28811841e+01 32 2.65246610e+01 4.39423664e+01 4.74242653e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 544.581105401836 Forces: 1 -1.41202316e+01 -4.67358835e+01 -3.74738666e+01 2 -1.57248432e+01 1.20485052e+01 -3.72884047e+01 3 1.19495679e+01 -3.00503300e+01 -1.07148251e+01 4 -2.72591805e+01 3.11041644e+01 2.98832600e+01 5 1.05971019e+01 -4.84584056e+01 -2.02775609e+01 6 2.54313556e+01 3.80422244e+00 -3.22877386e+01 7 2.75996979e+01 -8.00028155e+01 -5.81892168e+01 8 -5.58711726e+01 -5.31331072e+01 1.05102302e+01 9 -4.27561156e+01 3.01174066e-01 -4.95267121e+01 10 -1.93089000e+01 6.40963740e+01 -5.77507626e+01 11 -2.54807346e+01 -3.99340412e+01 4.09641350e+01 12 -2.74217084e+01 3.27941043e+01 -7.59541259e+00 13 -1.57925785e+00 -1.30163282e+01 -1.17439634e+02 14 2.57201529e+01 2.63930282e+01 -1.88900176e+01 15 1.14908509e+02 1.06629877e+01 1.59439362e+01 16 1.58148168e+01 8.21344880e+01 3.21795253e+01 17 -5.01218058e+01 -2.58777440e+01 -4.78511941e+00 18 1.85328088e+01 3.47497537e+01 -1.60928883e+01 19 1.01736153e+01 -4.46823363e+01 3.29870286e+01 20 -2.78050692e+01 1.41006209e+01 2.92124465e+01 21 -3.05504973e+01 -3.38229378e+01 1.77380579e+01 22 5.75060397e+01 5.05195240e+01 5.80587215e+01 23 1.65753368e+01 -8.68392628e+00 2.20894303e+01 24 8.05048712e+00 6.34804424e+00 2.39812199e+01 25 -4.31945060e+01 -3.32138622e+01 -1.99131726e+01 26 -1.19007030e+01 6.15657649e+01 -2.38840146e+01 27 3.58544678e+01 -7.74554834e+01 5.48836277e+01 28 -7.40275080e+01 6.97960785e+01 2.98093345e+01 29 -1.85059103e+01 -3.31003404e+01 1.89320522e+01 30 3.23417975e+01 3.82804411e+01 1.46308910e+01 31 4.80477277e+01 -1.44741008e+01 3.28811841e+01 32 2.65246610e+01 4.39423664e+01 4.74242653e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 936.9607648991818 Forces: 1 -4.70786996e+01 -3.29315377e+01 -3.17925584e+01 2 -3.01375475e+01 -2.11911288e+01 -1.15084988e+02 3 -3.61345142e+00 -7.31266611e+01 1.59643366e+01 4 -1.01256747e+02 -2.49580470e+01 2.84478533e+00 5 1.32214017e+01 -5.75314303e+01 -6.66857420e+01 6 4.72904663e+01 8.76192885e+00 -3.12127141e+01 7 4.03848027e+01 -3.63716258e+01 5.73563029e+00 8 5.39466328e+01 -1.08889381e+01 4.64609732e+01 9 -6.53811030e+01 -1.17890390e+00 -5.33693656e+01 10 -3.97064585e+01 9.97640321e+01 -5.45169888e+01 11 1.75880013e+00 3.01012475e+01 1.58734054e+01 12 -7.39316194e+01 8.78211712e+01 -7.05328383e+01 13 5.72597496e+01 -3.52859960e+01 -8.39010431e+01 14 4.02845523e+01 2.54438934e+01 -3.02335017e+01 15 6.10727392e+01 4.35792540e+00 -2.24432821e-01 16 2.11331810e+01 7.49285002e+01 2.87669958e+01 17 -5.98594947e+01 -4.04934285e+01 -3.40754689e+01 18 2.32752207e+01 -3.34877989e+01 1.15009301e+01 19 3.47211920e+01 -4.84279643e+01 5.40042430e+01 20 -5.41538556e+01 1.31405745e+01 6.51315821e+01 21 7.20871031e+00 -4.05142732e+01 9.45169724e+00 22 5.21238288e+01 -9.41795904e+00 -1.08154786e+01 23 2.00433195e+01 -2.01702850e+01 1.55853684e+01 24 -4.69339859e+00 -1.47456641e+01 5.02907944e+01 25 -7.91075907e+01 -5.67171067e+01 3.95233027e+01 26 4.89904225e+01 9.59601258e+01 2.04619044e+01 27 -4.03645679e+00 1.33958456e+01 5.99268901e+01 28 -4.76575975e+01 3.03623022e+01 6.72070612e+01 29 2.60289060e+01 6.40305888e+00 2.07828700e+01 30 4.71477549e+01 3.52533045e+01 -2.76558555e+01 31 4.00511015e+01 -7.03528213e+00 3.63378465e+01 32 -2.53287615e+01 3.87801205e+01 4.42503585e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 936.9607648991818 Forces: 1 -4.70786996e+01 -3.29315377e+01 -3.17925584e+01 2 -3.01375475e+01 -2.11911288e+01 -1.15084988e+02 3 -3.61345142e+00 -7.31266611e+01 1.59643366e+01 4 -1.01256747e+02 -2.49580470e+01 2.84478533e+00 5 1.32214017e+01 -5.75314303e+01 -6.66857420e+01 6 4.72904663e+01 8.76192885e+00 -3.12127141e+01 7 4.03848027e+01 -3.63716258e+01 5.73563029e+00 8 5.39466328e+01 -1.08889381e+01 4.64609732e+01 9 -6.53811030e+01 -1.17890390e+00 -5.33693656e+01 10 -3.97064585e+01 9.97640321e+01 -5.45169888e+01 11 1.75880013e+00 3.01012475e+01 1.58734054e+01 12 -7.39316194e+01 8.78211712e+01 -7.05328383e+01 13 5.72597496e+01 -3.52859960e+01 -8.39010431e+01 14 4.02845523e+01 2.54438934e+01 -3.02335017e+01 15 6.10727392e+01 4.35792540e+00 -2.24432821e-01 16 2.11331810e+01 7.49285002e+01 2.87669958e+01 17 -5.98594947e+01 -4.04934285e+01 -3.40754689e+01 18 2.32752207e+01 -3.34877989e+01 1.15009301e+01 19 3.47211920e+01 -4.84279643e+01 5.40042430e+01 20 -5.41538556e+01 1.31405745e+01 6.51315821e+01 21 7.20871031e+00 -4.05142732e+01 9.45169724e+00 22 5.21238288e+01 -9.41795904e+00 -1.08154786e+01 23 2.00433195e+01 -2.01702850e+01 1.55853684e+01 24 -4.69339859e+00 -1.47456641e+01 5.02907944e+01 25 -7.91075907e+01 -5.67171067e+01 3.95233027e+01 26 4.89904225e+01 9.59601258e+01 2.04619044e+01 27 -4.03645679e+00 1.33958456e+01 5.99268901e+01 28 -4.76575975e+01 3.03623022e+01 6.72070612e+01 29 2.60289060e+01 6.40305888e+00 2.07828700e+01 30 4.71477549e+01 3.52533045e+01 -2.76558555e+01 31 4.00511015e+01 -7.03528213e+00 3.63378465e+01 32 -2.53287615e+01 3.87801205e+01 4.42503585e+01 MIXED STRUCTURE (pbc=False)-- Species = Cd Te (Configuration in file "config-F-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1033.8949235042596 Forces: 1 -5.17363686e+01 -6.02611342e+01 -6.20093476e+01 2 2.10987901e+01 -2.60431080e+01 -9.41614888e+01 3 2.98153881e+01 -8.36490149e+01 4.80141764e+00 4 -8.53250871e+01 1.08381327e+01 1.34031504e+01 5 2.88089609e+01 -3.31086171e+01 -3.76054319e+01 6 7.01310320e+01 -4.96554733e+01 -6.74760708e+01 7 1.32857785e+02 -5.74783192e+01 -1.04251252e+02 8 -1.95574801e+01 -1.90102545e+01 -5.12196038e+00 9 -8.68558949e+01 8.51228946e+00 -5.36190372e+01 10 2.18284620e+01 6.63570772e+01 -5.02119035e+01 11 -5.03462514e+00 2.61884341e+01 1.74895724e+01 12 -4.36469550e+01 4.63378871e+01 1.53065219e+01 13 -3.64268817e+01 2.33523159e+01 -9.88322822e+01 14 5.18710430e+01 5.31047430e+01 -5.25099589e+01 15 8.20170227e+01 6.45543281e+00 4.20251039e+01 16 -2.48409989e+01 6.05732892e+01 2.09933211e+01 17 -8.68757203e+01 -9.67732097e+01 -1.44842999e+01 18 4.53982490e+01 2.72487740e+01 -2.56184657e+01 19 5.48519480e+01 -6.65592965e+01 7.23563761e+01 20 -7.58452245e+01 5.06278046e+01 9.80803728e+01 21 -9.72146306e+01 -8.46081005e+01 9.34385547e+01 22 8.84130520e+01 1.01646042e+01 -8.35112938e+00 23 2.13284532e+01 -3.43287566e+01 3.03433678e+01 24 -3.07149297e+01 -1.35753405e+01 8.22329765e+01 25 -5.75573343e+01 3.46475053e+01 1.95930545e+01 26 -5.39385074e+01 8.63794212e+01 -4.39127869e+01 27 -4.40282254e+01 -3.46327866e+01 7.66659833e+01 28 -1.98231304e+01 1.39328662e+01 1.32518415e+01 29 3.03037395e+01 1.02061420e+01 1.26084176e+00 30 3.45528120e+01 3.30551880e+01 2.96736256e+00 31 4.85300154e+01 2.29993652e+01 4.47126850e+01 32 5.76152408e+01 6.87021392e+01 6.92429113e+01 MIXED STRUCTURE (pbc=True)-- Species = Cd Te (Configuration in file "config-T-CdTe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1595.4706709647062 Forces: 1 -2.83676533e+01 -1.66693859e+01 -4.07903418e+01 2 3.64722109e+01 -2.33372647e+01 -4.70449068e+01 3 4.17476773e+01 -1.89496065e+01 1.03544976e+01 4 -4.25827934e+01 1.52847015e+01 2.12649179e+01 5 3.04389511e+01 2.10897910e+00 -2.10646155e+01 6 2.04596583e+01 -6.38068278e+01 -1.31470135e+01 7 1.10576065e+02 -2.25264857e+01 -9.03098187e+01 8 -2.78607202e+01 -1.45479945e+01 -2.14466436e+00 9 -2.27867306e+01 -5.14193873e+00 -5.23176217e+00 10 4.86048187e+01 2.60325652e+01 -1.20500197e+01 11 -4.68609987e+00 2.60516022e+01 1.93324691e+01 12 -1.30991793e+01 -2.20652427e+00 3.47154564e+01 13 -5.21265245e+01 2.93071292e+01 -4.39269874e+01 14 -2.68967895e+00 4.20446697e+01 -4.16380771e+01 15 3.06352607e+01 3.75920107e-01 4.92120646e+01 16 -2.61293860e+01 -6.67597881e+00 1.46231595e+01 17 -4.91154667e+01 -6.88794654e+01 -3.14345572e+01 18 4.55160688e+01 2.92283804e+01 -2.78195094e+01 19 5.37804054e+01 -4.23857925e+01 3.60180208e+01 20 -2.85270641e+01 4.87586601e+01 5.08877077e+01 21 -9.89682935e+01 -4.65135985e+01 1.04684993e+02 22 4.48208972e+01 1.31024371e+01 -1.31256071e+01 23 -3.05920939e+01 -2.64296530e+01 1.68258657e+01 24 -4.27243929e+01 -1.99433397e+01 3.23123279e+01 25 -1.41495279e+01 2.91982579e+01 1.22803272e+01 26 -4.34419281e+01 3.92510960e+01 -3.93124828e+01 27 -3.27081137e+01 -3.93434086e+01 3.26435453e+01 28 -4.22718736e+00 1.34775337e+01 -2.86412243e+01 29 2.94342584e+01 7.98714439e+00 -2.70231816e-01 30 3.47638053e+00 1.20587743e+01 2.15504019e+00 31 1.00713647e+01 3.29261520e+01 -2.76427243e+01 32 5.87488172e+01 5.01632616e+01 4.82841513e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.