!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 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 = 894.2174877961013 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 = 894.2174877961013 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=False)-- Species = Hg (Configuration in file "config-F-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1324.865222551228 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 = 1324.865222551228 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=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2331.326186900144 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 = 2331.326186900144 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=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2378.399586297378 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 = 2378.399586297378 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=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3206.0657131224775 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 = 3206.0657131224775 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=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 428.9269191731183 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 = 428.9269191731183 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 MIXED STRUCTURE (pbc=False)-- Species = Cd Hg S Se Te Zn (Configuration in file "config-F-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1234.334957481513 Forces: 1 -4.40930930e+01 -7.53208868e+01 -6.60940460e+01 2 -3.41169937e+01 5.36366299e+00 -9.48980205e+01 3 -3.96279239e+01 -1.26735658e+02 -1.69134836e+01 4 -9.20255723e+01 2.85243738e+01 1.01013509e+01 5 1.57059306e+01 -7.81141914e+01 -8.73711997e+01 6 6.28556667e+01 -3.36387766e+01 -5.29712282e+01 7 8.41605732e+01 -7.70206616e+01 -1.35824938e+01 8 4.88049640e+01 1.00822039e+01 -5.53219478e+01 9 -3.37155135e+01 2.46873209e+01 -4.93515616e+01 10 -2.74549175e+01 4.91797911e+01 -6.49223655e+01 11 -6.33950615e+01 3.45545965e+01 -4.98253042e+01 12 -4.03514038e+01 3.21440743e+01 -2.16597294e+01 13 -1.60077231e+01 1.88615442e+01 -1.38780791e+02 14 4.10847776e+01 1.25851669e+02 -1.22891144e+02 15 1.37395014e+02 -2.57576842e+01 6.93267593e+01 16 -1.91524185e+01 1.03274961e+02 -4.04186861e+01 17 -5.25524899e+01 -5.44122102e+01 5.63018498e+00 18 -8.18223924e+01 -3.96217343e+01 2.63696934e+01 19 -6.13186465e+00 -1.20517346e+02 1.07980398e+02 20 -7.40884925e+01 -5.45267786e+00 6.11638620e+01 21 2.84010368e+01 -1.29118027e+02 5.76469992e+01 22 9.71105856e+01 -2.74382131e+01 2.53345559e+01 23 2.83298487e+01 -3.25279427e+01 3.51888314e+01 24 4.66385373e+01 -7.23569296e+00 9.40724131e+01 25 -1.34046975e+02 4.05816595e+01 1.78879899e+01 26 -5.47260096e+00 7.88284021e+01 7.83053350e+00 27 -1.04064831e+01 3.10786820e+01 9.43840101e+01 28 -3.80587620e+01 3.45664523e+01 3.78481447e+01 29 5.97422617e+01 8.15737842e+01 5.27105585e+01 30 9.15444776e+01 6.93502565e+01 6.02111670e+01 31 4.32474844e+01 8.91833827e+00 5.23416932e+01 32 2.74995230e+01 5.54899287e+01 5.89728569e+01 MIXED STRUCTURE (pbc=True)-- Species = Cd Hg S Se Te Zn (Configuration in file "config-T-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2471.7368377733715 Forces: 1 -1.10622518e+01 -6.86867049e+01 -3.16774211e+01 2 -3.27952436e+01 3.59055386e+01 -4.65780578e+01 3 -4.38598539e+01 -6.96965402e+00 -1.12644963e+01 4 2.09356203e+01 3.25247762e+01 5.29382157e+01 5 1.94603191e+01 -4.70026406e+01 -8.57859153e+01 6 2.49965813e+00 -4.29183160e+01 -5.27561378e+01 7 4.29161070e+01 -4.14575661e+01 1.11711659e+00 8 3.35015938e+00 6.94670816e+01 -2.11071199e+01 9 7.12905575e+01 3.09376489e+01 -4.02160886e+01 10 -2.07900693e+00 -6.22101315e+00 -4.96539097e+01 11 -2.67070996e+01 7.91620107e+00 -2.71271541e+01 12 -1.05269961e+01 -3.76646800e+00 -1.03569393e+01 13 -6.69378376e+01 4.80063353e+01 -6.95586973e+01 14 -2.25034991e+01 1.16381173e+02 -1.32188285e+02 15 1.29158719e+01 -2.03240373e+01 7.88796132e+01 16 -2.82811449e+00 -2.75671562e+01 -4.64020301e+01 17 -5.04737288e+01 1.58702522e+01 -1.41305625e+01 18 -5.52484180e+01 -2.12215223e+01 2.65984803e+01 19 1.62996224e+01 -4.60673490e+01 6.61425717e+01 20 -4.26715208e+01 -5.67008351e+00 7.67562526e+00 21 3.41215686e+01 -4.10904467e+01 8.50857487e+01 22 3.83867062e+01 -3.04107429e+01 3.27256403e+01 23 1.76448737e+01 -2.19842841e+01 -9.98519903e+00 24 3.19458863e+01 -3.23382877e+00 3.12546430e+01 25 -4.69630411e+01 5.19644737e+00 4.87755847e+01 26 5.77221079e+00 -1.01842192e+01 3.83154630e+00 27 -1.51073510e+00 4.30248317e+00 3.44998339e+01 28 -2.87839852e+01 -1.97375104e+01 2.87107176e+01 29 4.12719562e+01 7.13722814e+01 3.71728977e+01 30 5.79128160e+01 1.11933202e+01 7.83716824e+01 31 1.05228072e+01 5.24744802e+00 2.15566167e-01 32 1.77045912e+01 1.01925557e+01 3.47925307e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1189610== Memcheck, a memory error detector ==1189610== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1189610== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1189610== Command: python runner2.py SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==1189610== ==1190026== Warning: invalid file descriptor 1024 in syscall close() ==1190026== Warning: invalid file descriptor 1025 in syscall close() ==1190026== Warning: invalid file descriptor 1026 in syscall close() ==1190026== Warning: invalid file descriptor 1027 in syscall close() ==1190026== Use --log-fd= to select an alternative log fd. ==1190026== Warning: invalid file descriptor 1028 in syscall close() ==1190026== Warning: invalid file descriptor 1029 in syscall close() ==1189610== ==1189610== HEAP SUMMARY: ==1189610== in use at exit: 2,257,751 bytes in 1,704 blocks ==1189610== total heap usage: 163,336 allocs, 161,632 frees, 83,269,182 bytes allocated ==1189610== ==1189610== LEAK SUMMARY: ==1189610== definitely lost: 0 bytes in 0 blocks ==1189610== indirectly lost: 0 bytes in 0 blocks ==1189610== possibly lost: 180,827 bytes in 103 blocks ==1189610== still reachable: 2,076,892 bytes in 1,600 blocks ==1189610== of which reachable via heuristic: ==1189610== stdstring : 38 bytes in 1 blocks ==1189610== suppressed: 32 bytes in 1 blocks ==1189610== Rerun with --leak-check=full to see details of leaked memory ==1189610== ==1189610== For lists of detected and suppressed errors, rerun with: -s ==1189610== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 8548 from 542) ================================================================================ 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.