!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001 Supported species : Cd Hg S Se Te Zn 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 = 894.217487796 Forces: 1 -2.58361249e+01 -4.67998074e+01 -5.48992879e+01 2 -1.27474171e+01 1.53919204e+00 -6.35105884e+01 3 9.78328308e-01 -6.21905097e+01 -4.31283750e+00 4 -5.80958602e+01 2.36985375e+01 1.53134733e+01 5 1.10285142e+01 -5.61491527e+01 -3.72852092e+01 6 3.51842904e+01 -2.05635448e+00 -4.59451300e+01 7 4.60852379e+01 -8.17779876e+01 -6.71915210e+01 8 -1.96357033e+01 -4.84498700e+01 -9.87234961e+00 9 -3.70986916e+01 -3.13238760e+00 -5.27138030e+01 10 -5.04222243e+01 6.57757251e+01 -9.34992674e+01 11 -3.08845713e+01 -1.16278273e+01 -3.24625004e+01 12 -5.36935127e+01 4.00245733e+01 -3.15651974e+00 13 2.13940046e+01 -4.59280795e+01 -1.35146222e+02 14 3.97020786e+01 2.92846726e+01 -3.10318433e+01 15 1.19106636e+02 9.72547009e+00 -1.28887687e+01 16 3.97815918e+01 1.27161456e+02 3.82707772e+01 17 -4.52556829e+01 -3.25144513e+01 2.18209964e+00 18 -1.07254424e+01 -2.92045052e+01 4.13851931e+01 19 1.82177380e+01 -3.52219825e+01 3.24124860e+01 20 -3.22713258e+01 8.14099626e+00 3.58489978e+01 21 -3.61059173e+01 -6.65449283e+01 4.29255327e+01 22 8.58377361e+01 3.84981685e+01 4.66110443e+01 23 2.65628021e+01 -1.28436285e+01 4.25457723e+01 24 -8.60992393e-01 -6.50385489e+00 4.32982803e+01 25 -9.73048784e+01 -1.75078849e+00 1.03782510e+01 26 -3.16381337e+01 1.05839669e+02 1.97837201e+01 27 5.53272295e+01 -9.86767390e+01 6.56894441e+01 28 -1.06382210e+02 1.17477524e+02 3.07195804e+01 29 2.13605669e+01 -1.47589034e+01 4.14470167e+01 30 6.14984542e+01 6.17587048e+01 6.45088139e+00 31 5.99679764e+01 -1.96565976e+01 6.09020149e+01 32 6.92550320e+00 4.68636664e+01 6.77512830e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2048.92318904 Forces: 1 5.26404011e+01 -4.64113426e+01 -1.20755033e+01 2 -2.91468892e+01 1.20834569e+01 1.94189121e+01 3 2.31443032e+01 2.56318364e+01 3.19869353e+00 4 4.67499287e+01 6.71896232e+01 1.93528682e+01 5 1.17491011e+01 1.49163124e+01 -1.56441551e+01 6 -7.47607075e+01 8.77475605e+01 3.35500793e+01 7 -2.24538625e+01 -4.17888632e+01 -4.83722358e+01 8 -4.25560690e+01 -3.67590846e+01 4.22286731e+00 9 -4.72447354e+01 -3.36150941e+01 4.79713946e+01 10 -4.54602236e+01 1.65938525e+01 -4.43686067e+01 11 -1.46294301e+01 -2.90345631e+01 -2.28326583e+01 12 1.14632863e+01 -2.60671095e+01 4.17843089e+01 13 2.01610581e+01 -6.68355549e+01 -8.89140458e+01 14 -3.79103166e+01 -2.06384437e+01 -3.62147727e+01 15 7.19002556e+01 3.74393658e+00 -1.08711709e+00 16 3.66081794e+01 6.62891605e+01 5.95587467e+01 17 4.05697049e+01 -1.62263569e+01 -9.23870019e+00 18 1.02425971e+01 -1.49717108e+01 3.14928721e+01 19 5.55146031e+01 3.10038673e+01 -6.86392478e+00 20 4.21012064e+01 6.49567417e+01 -1.17765683e+01 21 -7.44261182e+01 -1.17809237e+00 3.44542788e+01 22 -1.27338060e+01 9.11506077e+01 5.45858677e+01 23 -5.22501770e+01 -5.39388973e+01 -4.97704476e+01 24 2.90302916e+01 9.28658075e+00 -5.13404005e+01 25 -4.40273394e+01 -3.32033332e+01 2.89334906e+00 26 -1.48537666e+01 4.34529797e+01 1.74075148e+01 27 9.88939629e+01 -1.12543969e+02 -4.16988788e+01 28 -9.06469659e+01 6.89896339e+01 2.85670815e-01 29 1.42470981e+01 -4.12443395e+01 3.84808394e+01 30 1.43834819e+00 -7.27994675e+00 1.54138113e+00 31 1.71131590e+01 -3.95906305e+01 2.75396437e+01 32 1.95329223e+01 1.82911823e+01 2.45872672e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hg (Configuration in file "config-F-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1324.86522255 Forces: 1 -6.46853407e+01 -8.99573638e+01 -8.29163462e+01 2 2.49319900e+01 -6.23098255e+01 -1.21838988e+02 3 -3.37691348e+01 -1.07200574e+02 5.53851891e+01 4 -9.18194346e+01 1.77502465e+01 5.01234126e+01 5 7.03263662e+01 -6.98960315e+01 -1.06361836e+02 6 6.80199628e+01 -2.87708608e+01 -7.66150033e+01 7 5.80391638e+01 -6.39820427e+01 -4.06855082e+01 8 2.69209791e+01 -1.45582675e+01 1.44232148e+01 9 -1.68863507e+02 7.59830025e+01 -1.02476470e+02 10 -2.60457235e+01 7.77352912e+01 -5.06975008e+01 11 2.79011957e+01 5.40279968e+01 8.46818791e+01 12 -8.08735985e+01 4.58663979e+01 -5.55421587e+01 13 2.11469983e+01 3.26791213e+01 -9.19709085e+01 14 4.53540512e+01 6.29724275e+01 -5.21374513e+01 15 7.48215163e+01 -9.68679864e+00 3.76772834e+01 16 3.07847533e+00 7.53492759e+01 2.12984143e+00 17 -4.41311249e+01 -6.20049207e+01 2.39953377e+01 18 -5.34887670e+01 2.25070084e+01 -3.47777224e+01 19 -3.17808299e+01 -9.00753488e+01 9.78109951e+01 20 -6.37724920e+01 -4.15319244e-01 7.24941022e+01 21 -3.74371581e+01 -2.06983049e+02 -5.48412495e+01 22 1.75122198e+02 7.23148652e+01 -7.61521739e+01 23 7.25031208e+01 -6.22732898e+01 6.12530792e+01 24 -1.17051255e+01 7.58600629e+01 2.03622323e+02 25 -7.93253817e+01 1.38164100e+01 7.29474408e+00 26 3.50105829e+01 7.02138069e+01 -7.96516511e+00 27 -1.38176026e+02 -1.40758362e+02 1.01196064e+02 28 -5.38687583e+01 2.73000229e+01 6.10742508e+01 29 2.40900664e+01 2.31774485e+01 -2.49398029e+01 30 3.99728457e+01 4.20321280e+01 7.35690250e+00 31 7.21895305e+01 9.02526250e+00 4.37060574e+01 32 1.40313360e+02 2.10261280e+02 5.56936089e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hg (Configuration in file "config-T-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2724.2292102 Forces: 1 -2.35239878e+01 -5.09021426e+01 -7.17210669e+01 2 5.74736021e+01 -4.72956249e+01 1.54333063e+01 3 -5.10428564e+01 1.10914359e+01 7.67553620e+01 4 4.37324792e+00 6.44863091e+01 4.68775602e+01 5 8.49979772e+01 -5.83968662e+00 -5.48091764e+01 6 4.07714380e+01 -1.92510753e+01 1.58927287e+01 7 -4.79400426e+01 8.85116131e+00 -7.41431283e+01 8 1.35040173e+01 6.73771581e-01 3.67944410e+01 9 -1.16469642e+02 7.07761415e+01 -4.88116421e+01 10 -2.12980888e+00 2.02101597e+01 2.98704402e+01 11 5.19126827e+01 4.13274031e+01 1.13197161e+02 12 1.74085065e+01 -1.58055241e+02 -1.39943500e+02 13 7.10556610e+01 4.59993405e+00 8.39881116e+01 14 -8.32236230e+00 2.50466035e+01 -4.44592034e+01 15 -2.16373950e+01 1.59617365e+00 4.76382072e+01 16 4.36407369e+01 -6.14904223e+01 3.76388928e+01 17 3.55320227e+01 1.38882630e+02 8.43137528e+01 18 -4.26632593e+01 4.93496718e+01 -6.15555520e+01 19 -1.71877898e+01 -4.69791604e+01 6.64440707e+00 20 -6.52126482e+01 5.98531561e+00 -6.07461357e+01 21 -6.36584554e+01 -1.34548462e+02 -5.84831064e+01 22 9.52464717e+01 9.50119381e+01 -7.43727081e+01 23 -6.91377337e+00 -2.44645577e+01 7.80894576e+01 24 -3.69836418e+01 7.18932803e+01 1.11336836e+02 25 6.71918633e+00 2.01126744e+01 3.24896941e+00 26 7.95493716e+01 -3.43265399e+01 -1.87117680e+01 27 -1.71137066e+02 -1.37805191e+02 -6.50244485e+01 28 -5.81332414e+01 -2.39522943e+01 1.50965792e+01 29 9.53903254e+00 9.61719461e+00 -3.86983334e+01 30 -6.65904002e+01 -9.73680399e+01 4.53697335e+01 31 3.59745688e+01 1.62864888e+01 -9.27155390e+00 32 1.51847847e+02 1.86480152e+02 -2.74346241e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2331.3261869 Forces: 1 -8.11770716e+01 -7.31544540e+01 -5.24171252e+01 2 1.75487937e+01 -7.39793489e+01 -1.67085558e+02 3 -1.15158588e+02 -1.65084209e+02 9.09418995e+01 4 -1.88878252e+02 -5.09612244e+01 -4.56044057e+01 5 1.46438572e+02 -1.29550887e+02 -1.91945694e+02 6 1.45690613e+02 -9.45199317e+01 -1.20332506e+02 7 7.55219993e+01 -5.44685809e+01 -5.24575689e+00 8 1.04267443e+02 -1.24928109e+02 -3.56420900e+01 9 -1.59436834e+02 8.41659979e+01 -9.02387215e+01 10 -5.30664954e+01 1.39265014e+02 -1.35865848e+02 11 -1.11689214e+02 7.29488331e+01 -4.42940825e+01 12 -7.26511675e+01 7.04466661e+01 -7.05823329e+00 13 1.94525143e+01 6.72315991e+01 -1.76719189e+02 14 8.53566866e+01 8.56828603e+01 -8.07674259e+01 15 1.95717764e+02 -7.78517717e+01 -1.04166306e+02 16 -1.89346706e+01 2.08432261e+02 -5.32441421e+01 17 -1.05907473e+02 -1.19605711e+02 1.04967592e+01 18 3.20995993e+00 -1.01354348e+02 2.85872524e+01 19 -8.51499760e+01 -1.32537312e+02 1.23350328e+02 20 -1.18138336e+02 -3.65063979e+01 1.51131255e+02 21 3.18010950e+01 -2.35992862e+02 -8.93455527e+01 22 1.32480354e+02 -1.37420755e+02 -7.82183004e+01 23 1.12120086e+02 -6.29665017e+01 6.59705706e+01 24 4.68404793e+01 9.24512700e+01 2.07525248e+02 25 -2.01764878e+02 5.73218962e+01 -5.63159242e+01 26 -1.28640792e+02 2.82668782e+02 -1.97691773e+01 27 -6.43922746e+01 -3.05848574e+00 2.18817447e+02 28 -9.80101297e+01 1.07923533e+02 8.31243988e+01 29 1.05783793e+02 -3.36716752e+01 4.24072360e+01 30 1.28859613e+02 1.75367092e+02 1.19607396e+02 31 1.28222780e+02 9.10609412e+01 1.86728078e+02 32 1.23683608e+02 1.72645819e+02 2.25588171e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = S (Configuration in file "config-T-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6339.88573053 Forces: 1 1.19401780e+02 -3.83089048e+01 7.91100866e+01 2 1.61250995e+02 -3.85851941e+01 1.37452517e+02 3 -1.10416242e+02 1.01735228e+01 1.59702288e+02 4 -2.25160492e+01 -5.94901370e+00 -1.15072053e+01 5 7.62977652e+01 4.71820397e+01 -1.14216715e+02 6 4.84689399e+00 -4.42835056e+01 1.36454503e+02 7 -7.96610974e+01 2.35005248e+02 1.37683417e+02 8 3.78419927e+01 -6.16120598e+01 4.48983958e+01 9 -2.35516459e+01 1.46746511e+02 1.67816327e+02 10 -3.24562172e+00 4.50413835e+01 2.97014956e+01 11 -6.48757462e+01 1.20256521e+00 3.47705318e+01 12 2.96209154e+02 -3.27567844e+01 1.00965059e+02 13 -6.61716581e+01 2.00580493e+00 5.26148259e+01 14 -9.02695141e+01 -1.20852610e+02 -2.02829554e+02 15 -4.08688261e+01 -2.02588536e+02 -1.00016793e+02 16 -1.00913639e+02 7.91756801e+00 2.75886125e+01 17 6.33932144e+01 -7.06684441e+01 -8.39342395e+01 18 1.47664677e+02 -1.02175973e+02 -9.25622635e+01 19 -2.19958476e+01 -1.09252781e+02 -6.53208118e+01 20 1.09130519e+02 -1.36566907e+02 -2.27117275e+01 21 -2.08299158e+01 -4.99940750e+01 -1.63971787e+02 22 -1.15791173e+02 -1.78594931e+02 -2.42381796e+02 23 -1.04946062e+02 -1.42491157e+02 -1.01987368e+02 24 -3.57628283e+01 1.32822027e+02 7.99878563e+00 25 8.69626545e+01 6.46970107e+01 -2.11168300e+02 26 -1.17380810e+02 1.24760633e+02 -5.66656981e+01 27 3.20858427e+00 -1.80319460e+01 5.57054507e+01 28 7.23833149e+01 1.80550802e+02 4.04945530e+01 29 2.50544762e+01 -1.20062127e+02 -6.70561999e+00 30 -3.08976415e+01 1.30503055e+02 1.03557683e+02 31 -2.34655717e+02 2.17727296e+02 1.17385390e+02 32 8.11040163e+01 1.26439481e+02 4.20799580e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2378.3995863 Forces: 1 -9.46133743e+01 -9.74962846e+01 -7.49587736e+01 2 -6.86302992e+01 5.50890250e+00 -1.96885314e+02 3 -3.30430520e+01 -2.13332065e+02 -3.01344288e+01 4 -2.56626131e+02 -4.82338422e+01 -4.70392772e+01 5 7.38027806e+01 -1.33507797e+02 -1.27436807e+02 6 1.18465802e+02 -4.67050488e+01 -9.22946793e+01 7 8.65453976e+01 -8.26093830e+01 -3.80481025e+01 8 1.21834515e+02 -7.90640255e+01 -3.46927162e+01 9 -1.25168336e+02 2.36553271e+01 -1.12514916e+02 10 -3.45728223e+01 1.27278147e+02 -1.24532207e+02 11 -5.91794996e+01 1.09064170e+02 -1.13077980e+02 12 -1.20816229e+02 1.15366314e+02 -4.54635461e+01 13 -2.74328248e+01 -6.60187809e+00 -1.69135012e+02 14 1.30661256e+02 1.45849353e+02 -7.94680573e+01 15 2.39020786e+02 4.23948361e+01 -7.50369591e+01 16 4.04423030e+01 2.65604909e+02 -1.37840779e+02 17 -1.16832152e+02 -1.20523184e+02 3.13671720e+01 18 -2.41133319e+01 -1.20124729e+02 8.67942492e+01 19 1.08584823e+01 -1.01735823e+02 1.24594202e+02 20 -1.17013430e+02 -2.15409334e+01 1.18350359e+02 21 7.03775374e+01 -1.82209503e+02 6.35470719e+01 22 1.66555185e+02 -5.11388022e+01 2.41957996e+01 23 7.28588094e+01 -1.07416884e+02 7.16906195e+01 24 -7.68969793e+00 -4.00683558e+01 1.60479709e+02 25 -2.28481973e+02 3.62097680e+01 7.02566797e+01 26 -1.35877670e+02 2.05911990e+02 3.20774357e+00 27 -2.73934435e+01 2.28345916e+01 2.25552812e+02 28 -8.26247528e+01 7.47360812e+01 7.93460743e+01 29 7.05250276e+01 -3.15189281e+01 1.34158663e+02 30 1.65023956e+02 1.16668030e+02 -1.02553997e+01 31 1.17376207e+02 4.67961340e+01 9.33364084e+01 32 7.57609746e+01 1.45948915e+02 2.21937392e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Se (Configuration in file "config-T-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5927.05527462 Forces: 1 -8.47458059e+01 -4.38848004e+01 1.46688333e+01 2 7.38041232e+00 4.73394209e+01 4.91601197e+01 3 -2.95639477e+01 -2.26166726e+01 -5.87584012e+01 4 -1.12632883e+02 -2.51637330e+00 -2.02944285e+01 5 1.21152649e+02 -7.54347126e+01 9.63613778e+01 6 -5.85725815e+01 -1.84101460e+02 1.89954877e+02 7 -2.05564090e+01 6.25663484e+01 -3.60258218e+01 8 1.14461832e+02 -2.93298267e+01 6.09844049e+01 9 2.13154217e+01 7.11139634e+01 9.92804669e+01 10 -6.63412554e+00 3.84760916e+01 3.16689002e+01 11 1.71056882e+01 8.40663393e+01 -7.17227681e+01 12 5.39716328e+01 4.20860182e+01 -5.83042347e+01 13 -1.03412444e+02 -4.08066346e+00 7.11636337e+01 14 6.43195940e+01 1.59612647e+02 2.82366627e+01 15 6.77591083e+01 -1.95142877e+01 -6.01845651e+01 16 5.44297569e+01 5.54224981e+01 -1.43087673e+02 17 -7.08452995e+01 3.55795944e+01 -4.20857063e+01 18 2.07956581e+01 -6.82185869e+01 -3.48114790e+01 19 -1.64676345e+01 -5.18205994e+01 -5.34536274e+01 20 4.02741355e+01 -1.10561326e+02 -8.68999148e+01 21 4.22101060e+01 8.31272913e+01 2.03306313e+01 22 -4.28785378e+01 -3.93699131e+01 -1.82757734e+01 23 6.07498295e+01 -2.14796259e+00 6.86617361e+01 24 -7.08221822e+01 -4.92974413e+01 -3.95213013e+01 25 -6.77583400e+01 1.92075529e+01 -2.05380797e+01 26 -9.83034582e+01 -2.92873881e+01 -5.61691289e+01 27 -1.57401352e+01 -9.63252523e+00 -1.10071285e+01 28 4.18812590e+01 8.24813574e+01 4.98768870e+01 29 -3.68323318e+00 -1.40998933e+02 9.68263805e+01 30 7.34397954e+01 -1.96152162e+01 -8.12342635e+01 31 -7.39345932e+01 1.16995776e+02 -1.43084337e+02 32 7.53047317e+01 4.35378903e+00 1.58283720e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3206.06571312 Forces: 1 -5.17375619e+01 -4.16348868e+01 -5.55939678e+01 2 -1.34898845e+02 -8.37781147e+01 -2.47504868e+02 3 -1.38234218e+02 -2.53231776e+02 -9.92895987e+01 4 -2.14845894e+02 -6.44075917e+01 -7.53728401e+01 5 1.89097874e+01 -1.48979285e+02 -1.64097108e+02 6 1.63675316e+02 -7.70180192e+01 -2.06944645e+02 7 2.05052459e+02 -2.34615902e+02 -7.15834936e+01 8 -1.10628393e+01 -9.92317113e+01 -1.93203751e+02 9 -1.32023220e+02 -5.25358126e+01 -1.61014259e+02 10 8.81542297e+00 1.19645141e+02 -1.58746587e+02 11 -1.30243194e+02 6.92803116e+01 -1.87987282e+02 12 -1.36254176e+02 1.93565000e+02 2.33418130e+01 13 5.91262143e+01 1.05811641e+02 -2.73228232e+02 14 7.40903198e+01 9.18335431e+01 -9.83354139e+01 15 2.85271642e+02 1.45904614e+02 -2.18704857e+01 16 7.29578066e+01 2.65507470e+02 -1.16125414e+02 17 -1.82848854e+02 -1.60851958e+02 6.71491816e+00 18 -1.74937209e+02 -7.39863025e+01 7.05309674e+01 19 -3.17378579e+01 -1.45136383e+02 1.40715864e+02 20 -1.67709546e+02 -4.85383518e+01 1.58180358e+02 21 8.42318092e+01 -3.09966647e+02 1.17604540e+02 22 3.78887410e+02 -8.37244284e+01 2.19140884e+02 23 7.71118961e+01 -7.35235258e+01 8.44272454e+01 24 8.43186075e+01 -5.18805053e+01 2.90127070e+02 25 -2.54987569e+02 5.83765625e+01 5.66971682e+01 26 -1.22480074e+02 2.90927605e+02 8.97258267e+01 27 1.36225493e+01 5.19453710e+01 2.28161495e+02 28 -1.30890254e+02 1.22460791e+02 1.01881638e+02 29 1.11238315e+02 1.47752412e+02 1.53618123e+02 30 1.87920649e+02 1.43903664e+02 5.23273238e+01 31 1.43036020e+02 2.65162470e+01 1.75712180e+02 32 4.66250889e+01 1.69610828e+02 1.61990529e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8182.17938784 Forces: 1 6.44420521e+01 -5.28122606e+01 6.10685487e+01 2 -9.49500664e+01 -4.03119922e+01 9.20495237e+00 3 -1.60948411e+02 9.76260549e+00 -4.27871687e+01 4 1.27713339e+02 -1.30169328e+02 3.82299106e+01 5 4.24934804e+01 7.59395895e+01 -3.59655516e+01 6 -6.10135530e+01 -7.35092221e+01 -1.57615652e+02 7 1.54500994e+02 -7.91354586e+01 -1.40133171e+01 8 -1.36442638e+02 1.17054987e+01 -1.46732361e+02 9 6.17888651e+01 -8.23483105e+01 -5.23142256e+01 10 1.51847662e+01 -9.82275563e+00 7.17009190e+01 11 -6.25567337e+01 -4.52208471e+01 -9.43718550e+01 12 -3.58208539e+01 1.24421483e+02 1.35731264e+02 13 -1.96260532e+00 4.42697527e+01 -8.06167081e+01 14 2.97369979e+01 3.00269889e+01 4.13858954e+01 15 -3.50531172e+01 1.68001051e+02 9.65160163e+01 16 3.73585902e+01 -1.70337737e+01 -6.22927439e+01 17 -7.79769325e+01 -5.76521578e+01 -3.14194140e+01 18 -1.35970331e+02 3.09860391e+01 1.63352224e+01 19 -5.93133885e+01 8.45600465e+01 1.82709049e+01 20 -5.90005066e+01 -1.08441945e+01 -5.91875244e+01 21 7.89882388e+01 -2.46042450e+01 4.40119057e+01 22 1.92337264e+02 -3.92915291e+01 2.13516630e+02 23 7.01790897e+01 2.51089171e+01 -7.44895973e+01 24 4.72432253e+01 4.94456017e+01 6.87709661e+01 25 -6.79765389e+01 -6.22876070e+00 2.07406730e+01 26 -1.59891666e+02 2.13071709e+01 2.39255146e+01 27 7.53949250e+01 -3.47336386e+01 -1.94521437e+01 28 -9.33203156e+01 1.01290401e+02 -1.14341397e+02 29 1.68960033e+01 5.02371242e+01 8.89360415e+01 30 1.17339105e+02 2.17252906e+01 4.90826290e+01 31 1.74728958e+01 -6.75217923e+01 -4.10963007e+01 32 9.31278261e+01 -7.75472941e+01 2.92679666e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 428.926919173 Forces: 1 -1.48743879e+01 -1.55354186e+01 -1.34818496e+01 2 -1.56103349e+01 -1.14943519e+01 -4.92821506e+01 3 -9.51096584e+00 -5.81275043e+01 -1.49884963e+01 4 -4.93924293e+01 -3.91241197e+01 -1.38421474e+01 5 7.39214829e+00 -2.55202441e+01 -1.97205969e+01 6 1.85511922e+01 -1.88312166e+00 -1.52035920e+01 7 1.19837930e+01 -1.22121219e+01 1.97373273e+00 8 3.52739859e+01 -7.84856026e+00 -2.76511793e+01 9 -3.63812211e+01 2.45935909e+00 -3.48424995e+01 10 -5.42302484e+00 2.74305403e+01 -1.85084145e+01 11 7.37009501e+00 2.97901876e+01 -1.67122178e+01 12 -2.15772193e+01 2.83314204e+01 -2.30034198e+00 13 1.30742974e+01 1.29998539e+01 -3.80889629e+01 14 1.37712452e+01 2.32169387e+01 -3.39316957e+01 15 5.26098133e+01 -2.56610671e+01 -2.66863331e+01 16 -4.01615854e+01 4.89133098e+01 -3.33823742e+01 17 -1.69299560e+01 -1.77962697e+01 6.01958749e+00 18 -1.20386733e+01 -5.49140071e+00 2.35226695e+01 19 -3.99298385e+01 -2.16424991e+01 5.04025787e+01 20 -2.71822503e+01 -1.08522892e+01 2.93719371e+01 21 2.27302947e+01 -5.50169471e+01 -2.36738122e+01 22 6.37546633e+01 -3.27835940e+01 -1.93605251e+01 23 3.25164999e+01 -2.75106157e+01 2.38632628e+01 24 -9.67924237e+00 -1.33507406e+01 6.47124256e+01 25 -4.08655416e+01 3.05192629e+01 2.95648346e+01 26 -1.26360137e+01 4.04214364e+01 5.68685442e+00 27 -1.39856392e+01 4.77754197e+00 4.29799307e+01 28 -1.22817848e+01 1.26448519e+01 1.07963476e+01 29 -5.22524532e+00 1.03356788e+01 -1.29926682e+01 30 6.08126086e+01 5.25284670e+01 4.73907973e+01 31 4.04831823e+01 2.99451691e+01 4.71818765e+01 32 3.36153464e+00 2.75368476e+01 3.11830219e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zn (Configuration in file "config-T-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 956.959929474 Forces: 1 1.62181680e+01 -1.58259040e+00 -2.97127675e+01 2 -1.71808916e+01 -1.81833807e+01 -6.07480457e+00 3 -2.99380485e+00 -2.44109944e+01 -1.70584282e+01 4 -8.37036277e+00 -3.87450683e+01 -1.47826329e+01 5 1.35555566e+01 -7.67164128e-01 2.79507690e+01 6 -5.48572434e+00 -1.99019197e+01 1.82455357e+01 7 -3.00435027e+01 3.28345284e+01 2.50007936e+00 8 3.31169049e+01 -6.86970807e+00 -2.60587376e+01 9 1.20458692e+01 5.17924082e+00 -4.04111670e+01 10 -2.36232207e+01 9.52935019e+00 1.07889647e+01 11 2.18644838e+01 2.68974229e+01 -1.11692197e+01 12 3.93555370e+01 1.30042352e+01 -1.11397862e+01 13 1.19711877e+01 -3.26781124e+00 3.12047436e+01 14 -3.99576920e-01 1.29638580e+01 -4.11448820e+01 15 -2.49216671e+01 -3.42199922e+01 -1.35971931e+01 16 -5.43588706e+01 1.73702252e+01 -3.22507296e+01 17 -2.29720694e+00 1.12247087e+01 9.23073689e+00 18 -6.76472224e+00 -3.33500115e+00 1.77013248e+01 19 -5.23268745e+01 5.76481067e+00 2.19292180e+01 20 5.56691995e+01 -2.47567224e+01 4.31066520e+01 21 2.22278585e+01 -1.03905909e+01 -3.14698820e+01 22 -4.01822109e+00 -3.98732405e+01 -4.77895028e+01 23 2.50677647e+01 -2.67312457e+01 1.14902768e+01 24 -1.72723972e+01 -1.32850318e+01 2.15019284e+01 25 2.28597668e+01 2.68858669e+01 2.96393874e+01 26 -1.70095429e+01 -6.65857337e+00 -4.61875257e+00 27 -2.72663397e+01 3.61989539e+00 -1.31497576e+01 28 -7.50508639e+00 -5.42134955e+00 3.10667869e+01 29 -1.75721607e+01 8.79675747e+00 -2.25954928e+01 30 2.43850775e+01 2.78121017e+01 5.98203437e+01 31 6.91139015e+00 6.19230571e+01 3.11071219e+01 32 1.41614088e+01 1.45943260e+01 -4.26013294e+00 MIXED STRUCTURE (pbc=False)-- Species = Cd Hg S Se Te Zn (Configuration in file "config-F-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 906.732652809 Forces: 1 -5.16974876e+01 -4.38172071e+01 -3.66545553e+01 2 -1.00819791e+01 1.06661561e+01 -5.15405583e+01 3 -2.26764057e+01 -6.37757597e+01 1.73343235e+01 4 -5.27474197e+01 4.52744286e+00 -3.54154855e+01 5 -7.51982628e+01 -1.05948678e+02 -7.44988495e+01 6 1.05647885e+02 6.48883888e+01 -6.17060141e+01 7 6.45871646e+01 -6.70860110e+01 2.66336484e+01 8 2.33024318e+01 -3.26732592e+01 -2.72802607e+01 9 -5.04699242e+01 -2.84395429e+00 -3.52057039e+01 10 -8.03488852e+00 4.05786486e+01 -4.45521048e+01 11 -3.62607324e+01 -9.95815946e-01 -3.44762491e+01 12 -8.59342348e+01 3.87163615e+01 -5.22204392e+01 13 1.34938468e+00 2.04506474e+01 -7.65264711e+01 14 4.37938232e+01 5.58866597e+01 -5.14768668e+01 15 7.31849450e+01 1.02250238e+01 -5.77166695e+00 16 1.56773247e+01 7.70004452e+01 8.58939527e-02 17 -3.65664075e+01 -5.85229431e+01 2.68494415e+01 18 -1.17930368e+01 -3.22583414e+01 -8.11695801e+00 19 -1.42463348e+01 -5.32964157e+01 1.95535444e+01 20 -6.64121942e+01 -2.15598137e+01 5.98966270e+01 21 4.05122669e+00 -6.32285853e+01 1.71675683e+01 22 7.08742748e+01 -9.00458322e+00 1.80758117e+01 23 2.13394931e+01 -1.96691778e+01 1.29943872e+01 24 6.64136202e+01 -6.75814049e+01 9.45993099e+01 25 -8.20516234e+01 2.67404018e+01 9.98551265e+00 26 3.66948296e+01 6.66596334e+01 5.93546711e+01 27 -5.43249714e+01 9.32615119e+01 7.13869998e+01 28 -1.28645544e+01 2.02149534e+01 2.33326925e+01 29 2.03829803e+01 4.82720844e+00 1.01214795e+01 30 4.56870115e+01 3.83291451e+01 -8.53057616e-01 31 7.36959154e+01 9.93199626e+00 6.84722401e+01 32 4.67814725e+00 5.93573259e+01 6.04510893e+01 MIXED STRUCTURE (pbc=True)-- Species = Cd Hg S Se Te Zn (Configuration in file "config-T-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2457.82476222 Forces: 1 -4.26923325e+01 -5.70557400e+01 5.88064177e+00 2 -5.29873611e+00 4.06733444e+01 3.41333498e+01 3 -4.71423066e+00 2.46550507e+01 1.32379644e+01 4 1.93272684e+00 3.58581550e+01 -1.69368419e+01 5 -7.90741678e+01 -1.03452805e+02 -2.08852451e+01 6 1.00445544e+02 7.44984569e+01 4.02681849e+00 7 3.77802952e+01 -1.69523484e+01 8.27329081e+01 8 -8.00259232e+00 1.42208557e+01 3.08297878e+01 9 -1.75527088e+01 1.84410057e+00 3.79470787e+01 10 2.92791909e+01 -1.73727181e+01 1.78798091e+01 11 -1.59882919e+01 -1.36092263e+01 2.68145076e+01 12 -4.40167154e+01 -3.11248923e+01 -2.95032391e+01 13 -2.41834881e+01 1.37036346e+01 3.02274101e+01 14 7.21138214e+00 5.39044738e+00 -5.64649045e+00 15 1.76430095e+01 -4.81275303e+00 2.60743526e+01 16 9.97891407e+00 -3.64737694e+01 3.56541645e+01 17 2.81306395e+01 2.59933388e+00 -3.91188866e+01 18 8.03005382e-01 -4.27302418e+00 -3.47607637e+01 19 -1.32682206e+01 -3.46130212e+01 -2.75738284e+01 20 6.98598677e+00 -1.94354952e+01 -4.50463473e+01 21 2.10759475e+00 -1.89695534e+01 1.36973331e+01 22 2.36277899e+01 1.51421760e+01 2.02076590e-01 23 -7.88653577e+01 3.39318236e+01 3.11123785e+01 24 5.94629213e+01 -3.66946811e+01 -4.30557988e+01 25 2.80284417e+01 -2.51179558e+01 -2.23502291e+01 26 5.82453534e+01 -1.70615634e+00 4.62004236e+01 27 -3.53900470e+01 1.00222437e+02 -4.96472484e+01 28 2.84782225e+01 -1.22959116e+01 2.40010188e+00 29 -1.96406041e+00 -1.12311594e+01 -2.25832682e+01 30 -4.02567018e+01 -4.44549705e-02 -2.88002868e+01 31 -4.55951945e+00 5.39743994e+01 -1.78333209e+01 32 -2.43138471e+01 2.85214501e+01 -3.53093117e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==10815== Memcheck, a memory error detector ==10815== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==10815== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==10815== Command: python runner2.py Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001 ==10815== ==10815== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==10815== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==10815== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==10815== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==10815== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==10815== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==10815== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==10815== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==10815== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==10815== Warning: set address range perms: large range [0x26661000, 0x36b61000) (defined) ==10815== Warning: set address range perms: large range [0x268a5000, 0x36b61000) (defined) ==10815== Warning: set address range perms: large range [0x26661000, 0x36b61000) (noaccess) ==10815== Warning: set address range perms: large range [0x26661000, 0x36b61000) (defined) ==10815== Warning: set address range perms: large range [0x268a5000, 0x36b61000) (defined) ==10815== Warning: set address range perms: large range [0x26661000, 0x36b61000) (noaccess) ==10815== Warning: set address range perms: large range [0x26e62000, 0x37362000) (defined) ==10815== Warning: set address range perms: large range [0x270a6000, 0x37362000) (defined) ==10815== Warning: set address range perms: large range [0x26e62000, 0x37362000) (noaccess) ==10815== Warning: set address range perms: large range [0x26e62000, 0x37362000) (defined) ==10815== Warning: set address range perms: large range [0x270a6000, 0x37362000) (defined) ==10815== Warning: set address range perms: large range [0x26e62000, 0x37362000) (noaccess) ==10815== Warning: set address range perms: large range [0x27663000, 0x37b63000) (defined) ==10815== Warning: set address range perms: large range [0x278a7000, 0x37b63000) (defined) ==10815== Warning: set address range perms: large range [0x27663000, 0x37b63000) (noaccess) ==10815== Warning: set address range perms: large range [0x27663000, 0x37b63000) (defined) ==10815== Warning: set address range perms: large range [0x278a7000, 0x37b63000) (defined) ==10815== Warning: set address range perms: large range [0x27663000, 0x37b63000) (noaccess) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24c94000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (noaccess) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24c94000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (noaccess) ==10815== Warning: set address range perms: large range [0x26a54000, 0x36f54000) (defined) ==10815== Warning: set address range perms: large range [0x26c98000, 0x36f54000) (defined) ==10815== Warning: set address range perms: large range [0x26a54000, 0x36f54000) (noaccess) ==10815== Warning: set address range perms: large range [0x26a54000, 0x36f54000) (defined) ==10815== Warning: set address range perms: large range [0x26c98000, 0x36f54000) (defined) ==10815== Warning: set address range perms: large range [0x26a54000, 0x36f54000) (noaccess) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24c94000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (noaccess) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24c94000, 0x34f50000) (defined) ==10815== Warning: set address range perms: large range [0x24a50000, 0x34f50000) (noaccess) ==10815== ==10815== HEAP SUMMARY: ==10815== in use at exit: 4,109,702 bytes in 5,856 blocks ==10815== total heap usage: 199,626 allocs, 193,770 frees, 98,626,357 bytes allocated ==10815== ==10815== LEAK SUMMARY: ==10815== definitely lost: 0 bytes in 0 blocks ==10815== indirectly lost: 0 bytes in 0 blocks ==10815== possibly lost: 172,751 bytes in 105 blocks ==10815== still reachable: 3,936,951 bytes in 5,751 blocks ==10815== suppressed: 0 bytes in 0 blocks ==10815== Rerun with --leak-check=full to see details of leaked memory ==10815== ==10815== For counts of detected and suppressed errors, rerun with: -v ==10815== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2547 from 125) ================================================================================ 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.