!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 = 919.407675567 Forces: 1 -5.93163250e+01 -5.75470282e+01 -8.58051236e+01 2 -3.77917282e+01 3.62857559e+01 -8.37338365e+01 3 1.78698451e+01 -1.01245780e+02 1.31489853e+01 4 -8.26442034e+01 5.04545676e+01 2.11370575e+01 5 5.20833740e+01 -8.55138804e+01 -5.16538316e+01 6 4.51745406e+01 6.92592902e+00 -5.04110357e+01 7 4.11734124e+01 -6.54354298e+01 3.48398812e+00 8 2.71544298e+01 -8.11936908e+01 -5.67140362e+01 9 -4.58105665e+01 -2.72545900e+01 -7.84811125e+01 10 -6.95395343e+00 6.91398024e+01 -5.27373072e+01 11 -2.84999729e+01 5.92635404e+00 1.73037574e+00 12 -5.29531238e+01 6.33210837e+01 2.52759589e+01 13 5.68047161e+00 1.21977902e+00 -9.61946584e+01 14 3.80455689e+01 5.79560651e+01 -4.19332335e+01 15 9.21172594e+01 -6.09762056e+00 -9.49921500e-01 16 1.05169047e+01 8.44462416e+01 3.57978499e+00 17 -5.18424489e+01 -4.06913149e+01 1.87143833e+01 18 -6.59605734e+00 7.20555333e+00 3.56470181e+01 19 -5.94551646e+00 -3.21066718e+01 4.92839081e+01 20 -2.56432488e+01 7.19097294e+00 3.16232347e+01 21 1.70888812e+01 -5.57858830e+01 6.31149836e+00 22 6.48013738e+01 -3.49883946e+00 2.07007342e+01 23 1.98592105e+01 -1.85599928e+01 2.44767022e+01 24 -8.76373039e+00 -2.29684665e+01 6.27562759e+01 25 -6.35993139e+01 -8.49163924e+00 9.98939855e+00 26 -1.08425206e+00 9.26993166e+01 -4.79951425e+01 27 7.75118220e+01 -1.33307512e+02 8.48464654e+01 28 -1.62605038e+02 1.17311214e+02 3.76984881e+01 29 -1.67252596e+01 4.13959966e+01 8.92449182e+01 30 4.43213552e+01 4.38882170e+01 1.30084357e+01 31 6.47475366e+01 8.32885285e+00 4.24736051e+01 32 3.86287532e+01 4.60026370e+01 5.14780228e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2053.24540295 Forces: 1 1.03920417e+01 -4.06706248e+01 -5.53279247e+01 2 -2.44648832e+01 5.77374213e+01 -3.54809410e+01 3 6.89728269e+01 -1.98766454e+01 4.30614142e+01 4 4.52017236e+00 9.14387204e+01 4.60483026e+01 5 3.23647602e+01 -4.94023587e+01 -1.78651202e+01 6 -4.45893391e+01 6.42558639e+01 -7.85336542e+00 7 -3.10418673e+01 -1.62302666e+01 3.31037500e+01 8 2.51128453e+00 -7.94342316e+01 -4.44667474e+01 9 -2.51528158e+01 -7.65360063e+01 -2.31639340e+01 10 1.95598651e+01 1.69742841e+01 -3.56037451e+00 11 -1.13983237e+01 -1.07318266e+01 3.27523730e+01 12 4.91133360e+01 -8.10411510e+00 8.77361444e+01 13 4.94870953e+00 -1.40232825e+01 -1.83821698e+01 14 -8.99124245e+01 1.35845276e+01 -9.29132618e+01 15 3.32779211e+01 -2.52263082e+01 2.39253974e+01 16 3.91907580e+00 3.05018446e+01 1.06758955e+01 17 1.82920622e+01 -2.54789440e+01 2.10880097e+01 18 1.71199010e+01 2.74305968e+01 2.88168239e+01 19 1.88485265e+01 3.09996868e+01 4.97464953e+00 20 6.55842649e+01 8.39130852e+01 -3.37385600e+01 21 1.24893828e+01 8.75866629e+00 -5.00245271e-01 22 -3.12438692e+01 5.04620698e+01 2.87266134e+01 23 -7.56365223e+01 -6.39969942e+01 -3.87053457e+01 24 -2.11190827e+01 -2.44127668e+01 -2.18011558e+01 25 6.30353491e+00 -3.72846342e+01 1.87274088e+01 26 1.38105268e+01 2.77825283e+01 -6.75473277e+01 27 9.95678150e+01 -1.64673272e+02 5.77867917e+00 28 -1.54265322e+02 8.63062778e+01 -2.47802842e+01 29 -2.70613600e+01 2.87369378e+01 7.82297849e+01 30 -2.63739187e+01 7.86890131e+00 2.93823152e+01 31 2.87552682e+01 9.10485938e-01 6.13606838e+00 32 5.19084526e+01 2.84203796e+01 -1.30768725e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Hg (Configuration in file "config-F-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1558.35583449 Forces: 1 -3.51154235e+01 -4.28423678e+01 -2.70209176e+01 2 3.49337501e+01 -1.13354302e+01 -8.54489908e+01 3 -4.51630268e+01 -1.29603472e+02 -5.57501373e+01 4 -9.80462695e+01 3.71941882e+01 9.46360502e+00 5 -1.24057547e+00 -7.61810164e+01 -1.28070917e+02 6 6.26017776e+01 -5.13496565e+01 -6.77963229e+01 7 1.83749875e+02 -1.71636648e+02 -1.01475266e+02 8 -4.65513646e+01 1.16710895e+02 -1.76836387e+02 9 -5.45717545e+01 2.69186190e+01 -3.60705424e+01 10 2.14705079e+00 3.54199742e+01 -4.76322306e+01 11 -3.89739456e+01 -9.70168954e+00 -4.32740002e+01 12 -8.50755241e+01 5.96688992e+01 -1.50372910e+01 13 -6.85634780e+01 -1.13868841e+01 -9.76656516e+01 14 4.82211250e+01 7.99518141e+01 -8.66968659e+01 15 1.21139795e+02 -2.20071496e+01 3.78756627e+01 16 -2.35662101e+01 1.29953055e+02 -3.85319646e+01 17 -6.15959567e+01 -4.78514288e+01 1.78779444e+01 18 -2.29622402e+02 6.82484864e+01 9.08931100e+00 19 -5.65392516e+01 -9.89092456e+01 1.04834701e+02 20 -7.24050227e+01 -7.74160049e+01 7.38192374e+01 21 -3.53778866e+00 -2.82953714e+02 6.35900893e+01 22 2.24277095e+02 8.47068819e+01 5.99477095e+01 23 7.28699757e+01 -8.60832819e+01 6.39432326e+01 24 9.34956518e+01 5.32160824e+01 2.19561712e+02 25 -1.29772062e+02 2.66162707e+01 -6.78909443e+01 26 1.69828350e+02 4.66562152e+01 -1.23537509e+02 27 4.68155700e+01 4.70541144e+00 1.30962281e+02 28 -2.20096155e+02 1.07631521e+02 1.57334101e+02 29 2.31642344e+01 9.89086959e+01 3.92496300e+01 30 9.25012460e+01 7.20786458e+01 8.74958974e+01 31 5.95239717e+01 2.67566449e+01 5.67291763e+01 32 3.51667424e+01 4.39156886e+01 6.69616467e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Hg (Configuration in file "config-T-Hg.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2868.08091846 Forces: 1 -4.38112457e+01 3.33033614e+00 2.66916539e+01 2 5.76362863e+01 1.05444289e+01 5.60552709e+01 3 -2.81374955e+01 -4.37248271e+01 -5.55832478e+01 4 -4.32774900e+01 3.85440388e+01 3.27127830e+01 5 1.04733888e+01 -3.29352385e+01 -6.62985997e+01 6 -8.49413704e+01 -1.46194594e+02 1.04496328e+02 7 1.24874513e+02 -9.41433996e+01 -1.19548765e+02 8 -5.73250348e+01 1.36301636e+02 -1.67468337e+02 9 7.29240785e+01 5.49956048e+01 8.48222348e+01 10 4.69474082e+01 -1.27872410e+01 4.89860477e+01 11 -2.22655528e+01 -3.51505591e+01 -3.69765654e+01 12 -2.30127537e+01 1.20209791e+00 -1.79376775e+01 13 -8.01861015e+01 -1.53902080e+01 -2.86766503e+01 14 -1.27110965e+01 8.60969922e+01 -3.21305618e+01 15 3.20839434e+01 -3.53893949e+01 6.79273124e+01 16 -4.27780035e+01 2.49345030e+01 -4.61936654e+01 17 6.98334320e-01 3.08139488e+01 -1.55644023e+01 18 -2.19623005e+02 9.25440125e+01 -1.69423016e+01 19 -1.04519402e+01 -7.44472269e+01 1.79764136e+01 20 -3.67300394e+00 -9.75354595e+01 -1.85192163e+01 21 -1.27975861e+01 -2.18654520e+02 6.12633271e+01 22 1.60392802e+02 9.88535547e+01 4.16526481e+01 23 3.31999802e+01 -4.03253518e+01 6.16176527e+01 24 7.63686730e+01 6.04018337e+01 1.61531395e+02 25 1.51019294e+01 3.86623720e+01 -1.77825649e+02 26 1.94280709e+02 -3.46817545e+01 -1.46988816e+02 27 1.30289969e+02 9.27492055e+00 8.21852225e+00 28 -1.99981417e+02 4.79804474e+01 1.31698382e+02 29 8.12396076e+00 9.68847721e+01 2.50231380e+01 30 3.61850834e+01 -2.29310898e+00 6.76252606e+01 31 -1.29006548e+02 5.97664555e+01 -6.46579806e+01 32 1.43985866e+01 -7.47907042e+00 1.30140658e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = S (Configuration in file "config-F-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2274.07992602 Forces: 1 -7.32466044e+01 -7.60589892e+01 -3.75871492e+01 2 -2.95471246e+01 5.70831247e+00 -2.18071022e+02 3 -8.67557948e+01 -2.31279634e+02 -8.23633394e+00 4 -2.36745317e+02 -5.51228820e+01 -4.78127992e+01 5 -3.49980677e+00 -1.37084820e+02 -9.20060961e+01 6 1.54854477e+02 -5.71570718e-01 -8.87679300e+01 7 9.82629150e+01 -9.20720519e+01 6.69114241e+00 8 1.01264978e+02 -8.63250822e+01 -9.29836173e+00 9 -1.12021312e+02 5.63675884e+01 -1.11086209e+02 10 -6.49963359e+01 1.28967999e+02 -1.37126064e+02 11 -6.98985643e+01 7.28610134e+01 -7.32163969e+01 12 -8.67870879e+01 9.84745343e+01 -3.19835565e+01 13 3.43138170e+00 5.38453007e+01 -2.16625224e+02 14 6.37791006e+01 9.41077277e+01 -9.10590773e+01 15 2.21991875e+02 2.20733546e+01 1.42214017e+01 16 4.34344273e+01 1.92933441e+02 -3.47719291e+01 17 -1.74992958e+02 -2.21186191e+02 -3.34898963e+01 18 -2.86049835e+01 -1.15361724e+01 1.27667766e+01 19 -2.62812176e+01 -1.60560124e+02 1.64051043e+02 20 -1.37217468e+02 4.39316829e+01 1.79016705e+02 21 1.09127975e+02 -1.97330681e+02 -3.91278338e+01 22 1.94284387e+02 -6.50573679e+01 -8.48098107e+00 23 6.08118590e+01 -6.03106910e+01 4.75256976e+01 24 3.08220968e+01 -1.69332053e+01 1.84198251e+02 25 -2.46454230e+02 4.63554717e+00 -3.13333985e+01 26 -1.02661576e+01 1.93468413e+02 1.40073810e+01 27 2.55957979e+01 3.95932388e+01 2.82385663e+02 28 -1.01881849e+02 1.11415433e+02 1.14400085e+02 29 1.20271483e+02 5.16215060e+01 5.43753433e+01 30 9.88620277e+01 8.03685920e+01 2.19058574e+01 31 1.21208913e+02 6.00014723e+01 1.10230363e+02 32 4.11931180e+01 1.01054307e+02 1.04304547e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = S (Configuration in file "config-T-S.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6242.0140312 Forces: 1 6.35675490e+01 -4.26307233e+01 2.24706368e+02 2 2.15943583e+01 1.33467475e+02 5.80775346e+01 3 -5.12485569e+01 -1.24033099e+02 7.36817339e+01 4 -4.72267786e+01 -4.04150019e+01 -6.48212397e+00 5 -1.61771945e+02 1.45253917e+01 2.23105794e+02 6 6.92437178e+01 1.19640488e+02 1.32641864e+02 7 -6.20928067e+01 4.18597325e+01 -1.62961727e+01 8 4.70967907e+01 -3.83369856e+01 9.38487399e+01 9 9.52573631e+01 3.38946864e+01 -2.06138377e+01 10 -9.22028504e+01 -2.09085857e+00 6.89755171e+01 11 -2.65019157e+01 5.73001881e+01 -3.32942594e+01 12 4.82137012e+01 -6.45763718e+01 -4.91465009e+01 13 -9.17987018e+01 6.74698712e+01 -1.66736760e+01 14 1.04331173e+02 -1.19694122e+02 1.80431276e+02 15 4.36902588e+01 -1.88992904e+01 1.49778636e+02 16 -9.15614732e+00 3.01886013e+01 5.58441581e+00 17 -1.31820048e+01 -8.39406699e+01 -2.33082737e+02 18 1.05206886e+02 1.52584935e+02 -1.10391337e+02 19 -7.72907029e+01 2.40302327e+01 6.34127382e+01 20 4.11636073e+01 2.00994784e+02 2.96334135e+01 21 9.15642030e+01 -1.09360976e+01 -1.75004143e+02 22 4.07190327e+01 2.70494411e+01 -1.49298521e+02 23 -4.75953646e+01 2.71487431e+01 -8.43784761e+01 24 -3.48425804e+01 9.46439381e+01 -8.89709243e+01 25 -1.05072041e+02 -7.34198692e+01 -1.44848998e+02 26 4.31298563e+01 -6.95430156e+01 -1.35276452e+02 27 5.33495346e+01 -1.56880114e+01 1.50028183e+02 28 2.15896082e+01 -1.27922092e+02 6.33613144e+01 29 9.48948097e+01 -2.63793807e+01 -2.16837215e+01 30 -6.01055409e+01 -9.24298546e+01 -1.01540480e+02 31 -2.98523918e+01 1.03274591e+02 -2.60261440e+01 32 -7.46721211e+01 -1.77137656e+02 -1.04259023e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Se (Configuration in file "config-F-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2438.93799437 Forces: 1 -7.80914888e+01 -1.00943818e+02 -9.27239415e+01 2 4.68153587e+01 -1.39794603e+02 -1.93197776e+02 3 3.21639502e+01 -2.17460451e+02 -2.98843460e+01 4 -2.44803248e+02 4.69806823e+01 1.48568641e+01 5 -6.24148116e+00 -1.33475680e+02 -1.34874887e+02 6 1.46696925e+02 -1.53082665e+01 -1.44509392e+02 7 1.23099935e+02 -1.35778082e+02 -2.29708142e+01 8 1.38383774e+01 1.26085953e+02 -2.57713515e+02 9 -2.22158666e+02 1.36915836e+02 -1.04332660e+02 10 -4.68764779e+01 1.38303561e+02 -1.22196955e+02 11 -5.44698028e+01 6.67867731e+01 4.89023876e+01 12 -1.10111716e+02 1.03085392e+02 -6.05028039e+00 13 4.90635042e+01 -1.01550399e+01 -1.88534278e+02 14 2.45553770e+02 1.30017074e+02 -2.94423881e+02 15 1.97959638e+02 -1.85597348e+01 2.04416206e+01 16 -1.59478981e+02 2.10423986e+02 1.31445482e+02 17 -9.71760121e+01 -1.45516164e+02 -1.59793627e+01 18 -1.35967375e+02 1.73311075e+01 3.39612798e+01 19 -2.09782073e+01 -1.40885182e+02 1.47543224e+02 20 -1.04623509e+02 3.80079882e+01 1.14728569e+02 21 8.94867666e+01 -4.22177331e+02 1.92852469e+02 22 2.30591029e+02 -4.96457533e+01 3.10116430e+01 23 1.09646911e+02 -7.94058513e+01 6.54475610e+01 24 3.77332928e+01 -2.26550947e+01 1.76217487e+02 25 -1.14105360e+02 5.42088176e+01 4.41051591e+01 26 -4.61054923e+01 1.42394696e+02 3.40678533e+01 27 -9.74714981e+01 6.21877252e+01 1.93022220e+02 28 -4.03005537e+01 4.00556690e+01 5.31988310e+01 29 1.82192375e+00 3.97291559e+01 1.18954325e+01 30 1.64402118e+02 1.35878438e+02 -4.36719520e+01 31 1.34794777e+02 2.40890138e+01 1.71283983e+02 32 -4.47084090e+01 1.19279182e+02 1.66081975e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Se (Configuration in file "config-T-Se.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6159.0700768 Forces: 1 -2.59584122e+00 -1.72145071e+01 8.36099729e+01 2 1.28332210e+02 -6.30197736e+01 3.56512900e+01 3 1.26925869e+02 -9.73542572e+01 5.89202448e+01 4 -1.21184399e+01 6.37518508e+01 -1.57585742e+01 5 -1.31803870e+01 -7.10846609e+01 1.11898160e+02 6 5.20698641e+01 4.89315186e+01 3.87555018e+01 7 3.01395203e+01 1.73747585e+01 7.22990935e+01 8 -5.15297434e+01 1.95779700e+02 -2.28021610e+02 9 -7.50412889e+01 1.54947330e+02 -1.25623292e+00 10 -4.32056434e+00 -1.29503423e+01 3.30702168e+01 11 2.32712367e+00 6.23653850e+01 1.40413452e+02 12 1.23341530e+01 -3.69053495e+01 5.83253655e+01 13 4.17587248e+01 -1.27949433e+01 9.44561640e+01 14 1.72336717e+02 -8.04802181e+00 -1.92900564e+02 15 4.11579939e+00 -7.69862103e+01 7.40561442e+01 16 -2.47416342e+02 1.77236581e+01 2.33810803e+02 17 1.12697368e+01 -2.69188449e+01 -1.44125775e+02 18 -7.44190979e+01 1.09247851e+02 -8.28299254e+01 19 -3.25389310e+00 -6.27488306e+01 -3.86563666e+01 20 8.44164707e+01 2.09981842e+02 -7.44953457e+01 21 3.08078956e+01 -2.88879842e+02 1.53091869e+02 22 -5.33374504e+01 -7.66177234e+01 1.01085880e+01 23 -1.81729286e+02 -1.29786501e+02 -2.44376365e+01 24 1.35709596e+01 6.93832057e+01 -8.39018911e+01 25 1.72028744e+02 7.91866364e+01 3.08871422e+00 26 4.28424447e+01 -9.04364081e+01 -5.37114748e+01 27 -1.21567910e+02 6.25679718e+01 -9.39672959e+01 28 2.94899256e+01 -1.05713790e+02 -4.03061248e+01 29 -2.41316450e+01 -1.82713662e+01 -5.21234107e+01 30 2.56101372e+01 3.48206670e+01 -1.31760673e+02 31 -5.09565799e-01 4.13698746e+01 6.64884119e+01 32 -1.15224840e+02 2.82991241e+01 -9.79109156e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = Te (Configuration in file "config-F-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 3325.16973133 Forces: 1 -9.43545700e+01 -8.34222812e+01 -8.05977473e+01 2 -7.45485580e+01 -5.46206932e+01 -2.75924505e+02 3 -9.29679062e+01 -2.57952656e+02 1.31100000e+01 4 -2.59885912e+02 -4.78593813e+01 -4.14199843e+01 5 9.81633978e+01 -1.82400094e+02 -1.98979674e+02 6 1.73177334e+02 -1.05383943e+02 -2.12694991e+02 7 1.75097801e+02 -1.50813236e+02 -1.31925352e+01 8 1.47154677e+02 -1.99016109e+02 -1.07354747e+02 9 -1.41869026e+02 7.33418700e+01 -1.87077090e+02 10 -3.14879021e+02 2.00500421e+02 -3.60670406e+02 11 -2.16001142e+02 9.72807198e+01 -1.78393364e+01 12 -1.58527177e+02 1.49089884e+02 -3.07154569e+01 13 4.92680599e+01 3.15458242e+01 -3.01994111e+02 14 1.72709157e+02 1.44364243e+02 -1.58774639e+02 15 2.61146814e+02 4.63559778e+01 4.91269256e+01 16 2.50790542e+02 3.45673073e+02 1.37045589e+02 17 -1.50663623e+02 -1.48888462e+02 2.57839400e+01 18 3.71988085e+00 -1.06101875e+02 -1.47058319e+01 19 -1.66081002e+01 -2.40869968e+02 1.63524930e+02 20 -2.82927136e+02 -3.92124413e+01 2.41792970e+02 21 2.82620195e+01 -2.36960194e+02 -8.05201190e+00 22 2.26234347e+02 -2.15531142e+01 6.11493522e+01 23 1.39174454e+02 -1.29330843e+02 1.17744057e+02 24 7.14108129e+01 1.99631109e+01 2.15731898e+02 25 -2.98743395e+02 9.64661257e+01 4.82084666e+01 26 -5.04950612e+01 2.17929831e+02 8.89406986e+01 27 -5.10221133e+00 1.08312618e+02 2.59092143e+02 28 -7.31389913e+01 8.95759875e+01 7.92308090e+01 29 1.63683881e+02 1.64793301e+02 2.38641698e+02 30 1.31004052e+02 1.14072308e+02 5.73788568e+01 31 9.56709139e+01 2.07312431e+01 9.76748412e+01 32 4.40436871e+01 8.43887523e+01 1.15815892e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Te (Configuration in file "config-T-Te.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8338.49041226 Forces: 1 -1.56539880e+01 -2.19918485e+01 -5.87440351e+01 2 -4.35010642e+01 5.25724687e+01 -7.86037225e+01 3 -1.47475558e+02 3.44151723e+01 7.44083395e+01 4 7.26895583e+00 -7.22206125e+01 2.25032375e+01 5 9.33413542e+01 9.64396304e+01 -1.70173347e+02 6 2.88082939e+01 -7.16625408e+01 -1.05927175e+02 7 5.81208036e+01 -1.45731928e+00 3.41418271e+01 8 8.50712099e+01 -1.34694485e+02 -5.00021584e+01 9 -5.00190900e+01 5.65347254e+01 -5.16638947e+01 10 -3.04977243e+02 -3.27359581e+01 -2.80470613e+02 11 -1.17926850e+02 -2.92066381e+01 7.97811777e+01 12 5.92960693e+01 -1.60131091e+02 -1.46608802e+02 13 3.17738595e+01 -3.34928201e+01 -9.70966336e+01 14 1.44502238e+02 9.12641496e-01 -1.29198187e+02 15 -9.70017812e-01 3.48684235e+01 8.95180778e+01 16 2.50650481e+02 -4.02289040e+01 2.46462731e+02 17 -1.58239297e+00 1.57754961e+02 1.17176845e+02 18 1.20502307e+02 -1.15905357e+01 -8.68741331e+01 19 -9.28587323e+00 -1.07386838e+02 5.36068740e+01 20 -2.02042788e+02 1.60594463e+01 1.37808780e+02 21 1.47055226e+02 1.77869127e+02 1.22454342e+01 22 3.07961833e+01 9.26976274e+01 4.62989338e+01 23 1.33221777e+02 -1.76057534e+01 6.54856019e+01 24 5.86046927e+01 1.01324371e+02 -4.78028605e+01 25 -1.00039744e+02 7.18050473e+01 1.72258583e+01 26 -1.95392695e+02 -2.06205754e+02 5.52383256e+01 27 3.84085839e+01 5.75271855e+01 2.99686895e+01 28 -4.42238937e+01 1.87080744e+01 -7.61232840e+00 29 6.57580704e+01 6.25161301e+01 1.78473766e+02 30 -1.16053699e+02 -2.68706722e+01 1.23222782e+02 31 -3.11701914e+01 1.44475680e+01 -3.17618774e+01 32 2.71349829e+01 -7.89708299e+01 -4.10275140e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Zn (Configuration in file "config-F-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 475.098653736 Forces: 1 -2.25200209e+01 -2.75428721e+01 -9.66068219e+00 2 8.19798763e+00 7.92417426e+00 -3.06772195e+01 3 -1.31518921e+01 -5.16025118e+01 -2.71028510e+01 4 -4.85421114e+01 -6.73985216e+00 -3.68042433e+01 5 -2.15099302e+01 -3.16001527e+01 -4.18637335e+01 6 3.17798569e+01 1.00177068e+01 -4.45667560e+01 7 5.01540056e+01 -5.05709515e+01 1.56420532e+01 8 -6.08754012e+00 3.46674602e+00 -1.04811781e+01 9 -1.93132638e+01 1.66575773e+01 -1.56890397e+01 10 -5.43634439e+01 3.15832135e+01 -5.07122632e+01 11 -2.73377683e+01 -6.45059618e+00 -4.04224935e+01 12 -2.35547245e+01 2.07633683e+01 -1.80108064e+01 13 -9.65342654e+00 -9.26589131e+00 -5.47038837e+01 14 3.44014389e+01 2.12308332e+01 -2.36292541e+01 15 5.92440161e+01 1.30375757e+01 3.94361813e+00 16 2.91802242e+01 4.08443699e+01 3.26330078e+01 17 -6.43691410e+01 -5.48321336e+01 1.65756726e-01 18 1.79560117e+01 1.39421413e+01 8.55933894e+00 19 1.36317052e+01 -2.44449095e+01 4.99446436e+01 20 -2.05339427e+01 8.01452380e+00 3.38108331e+01 21 1.64565847e+01 -4.82772489e+01 2.77151959e+01 22 5.43196264e+01 4.22855713e+00 4.15487342e+00 23 2.09236161e+01 -3.00290966e+01 2.42261702e+01 24 -1.61778528e+01 -2.94545773e+01 4.74778204e+01 25 -5.79129187e+01 1.14854755e+01 1.49926605e+01 26 -1.26721567e+00 5.51673093e+01 1.53379648e+00 27 -3.09437249e+01 -1.70506724e+01 4.98585555e+01 28 -2.12446869e+01 1.86641161e+01 3.26360140e+01 29 3.52773282e+01 2.23289893e+01 1.58991228e+01 30 1.96451177e+01 1.88679781e+01 -5.46467089e+00 31 5.19551985e+01 9.97477341e+00 2.11510209e+01 32 1.53608866e+01 5.96620371e+01 2.54445937e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Zn (Configuration in file "config-T-Zn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 941.256519737 Forces: 1 -2.18509957e+01 -2.23082427e+01 2.17411239e+01 2 9.34729390e+00 1.91125818e+01 8.81665624e+00 3 -8.26484030e+00 -9.06788487e+00 -1.51155480e+01 4 -1.99524956e+00 -1.54180575e-01 -3.26761644e+01 5 -1.40921422e+01 7.46572875e+00 -1.86338598e+01 6 1.67424550e+01 7.41318819e+00 1.26696790e+01 7 3.78442453e+01 -2.49886919e+01 2.98201114e+01 8 -1.77295537e+01 3.26439508e+00 -4.33126263e+00 9 -3.06094122e+00 1.89384020e+01 6.26115541e+00 10 -5.83754535e+01 -1.00869899e+01 -2.67800690e+01 11 -2.62364619e+01 -1.24721501e+01 -3.76925893e+01 12 -1.25907558e+01 4.72177865e+00 -1.69172568e+01 13 -9.47502757e+00 -3.21689404e+00 1.62197951e+01 14 4.18529136e+01 -5.96207049e+00 -1.68442052e+01 15 2.96890463e+01 1.95895725e+01 5.89474653e+00 16 2.77750786e+01 3.46236151e-01 5.06879850e+01 17 -3.66300460e+01 -3.01073401e+01 -1.62361359e+01 18 2.78646946e+01 1.62049178e+01 3.36304032e+00 19 3.55334409e+01 3.94894776e+00 9.08031207e+00 20 2.11328799e+01 2.64791838e+01 1.08878881e+01 21 1.36527624e+01 -2.30080033e+01 2.61134617e+01 22 1.65740704e-01 4.18668484e+00 -7.43501902e+00 23 -1.46793019e+01 -4.85223770e+01 -4.37639487e+00 24 -3.95556437e+01 -3.52283282e+01 -1.72586485e+01 25 -2.58064287e+01 1.55687121e+01 8.81379060e+00 26 3.53999902e+00 1.26545180e+01 -3.07387135e-01 27 -3.44212834e+01 -1.75354203e+01 1.33732264e+00 28 -2.21183176e+01 -1.45261161e+01 2.13524977e+01 29 3.21204954e+01 1.93697543e+01 1.32525981e+01 30 -1.08543210e+01 -1.95739320e-01 2.83638592e+00 31 3.53320524e+01 3.01151030e+01 -1.55187817e+01 32 2.51436658e+01 4.80007240e+01 -1.90252273e+01 MIXED STRUCTURE (pbc=False)-- Species = Cd Hg S Se Te Zn (Configuration in file "config-F-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1133.58164912 Forces: 1 -2.15279444e+01 -2.35969390e+01 -2.92951251e+01 2 -3.67058981e+01 -3.88509428e+01 -9.65502997e+01 3 -7.58679385e+00 -8.05810836e+01 -1.79287122e+01 4 -9.70822837e+01 -3.83628597e+01 -3.58725690e+01 5 -4.23401673e+00 -6.09032744e+01 -5.66795382e+01 6 5.96775640e+01 -1.71442598e+01 -6.60982245e+01 7 1.38885449e+02 -1.07398786e+02 -7.94759437e+00 8 -8.76658601e+00 -1.88316638e+01 -3.97772975e+01 9 -5.56998210e+01 1.36873741e+01 -5.24179346e+01 10 -2.19028192e+01 6.53479796e+01 -5.84853633e+01 11 -4.69477645e+01 1.05950239e+01 -4.37670854e+01 12 -5.63361014e+01 5.93684784e+01 -2.18571369e+01 13 -1.30079997e+01 1.84621524e+01 -1.44858701e+02 14 3.39132821e+01 4.57541512e+01 -6.09819031e+01 15 1.50352584e+02 1.84111509e+01 -1.68054174e+01 16 1.86234916e+00 1.55044675e+02 -2.82414444e+01 17 -5.46201664e+01 -4.80308460e+01 -3.87003175e+00 18 -3.95282083e+01 -7.79905299e+01 3.21772400e+01 19 3.66729496e+00 -7.46109050e+01 7.49214815e+01 20 -6.91683078e+01 -1.36630385e+01 5.09943505e+01 21 1.50666721e+01 -1.01671130e+02 3.63585626e+01 22 8.77191637e+01 -6.70334043e+00 4.93861110e+01 23 2.48443211e+01 -3.05798683e+01 3.38800448e+01 24 1.55956477e+01 -1.77754874e+01 7.66013513e+01 25 -1.20764364e+02 -9.81744199e+00 2.81735960e+01 26 2.95386768e+01 1.52596097e+02 3.04721125e+01 27 1.13986426e+01 2.40533715e+01 1.10158366e+02 28 -5.70041475e+01 5.42312608e+01 4.23943480e+01 29 2.82011464e+01 3.81425551e+01 8.30810267e+01 30 5.48803364e+01 6.01545016e+01 3.09743645e+01 31 2.77589576e+01 9.81655469e+00 4.13040328e+01 32 2.75211354e+01 4.08470697e+01 6.05573901e+01 MIXED STRUCTURE (pbc=True)-- Species = Cd Hg S Se Te Zn (Configuration in file "config-T-CdHgSSeTeZn.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2436.6382294 Forces: 1 -1.64900549e+00 -3.54786054e+01 7.27045854e+00 2 -1.56842120e+01 -2.10371474e+01 -2.39762195e+01 3 2.22718259e+01 -1.05270834e+01 -1.93554538e+01 4 3.20685699e+00 8.73637590e+00 -1.24305814e+01 5 2.24179576e+00 -7.12852867e+01 -2.82040208e-01 6 -8.28273884e+00 -2.09082390e+01 -4.90113853e+01 7 3.00670033e+01 -7.41462077e+01 1.12654589e+01 8 -4.65439314e+01 2.59559623e+01 2.55678559e+00 9 -2.40254084e+00 2.68606119e+01 -1.35011025e+01 10 5.64833041e+00 2.74022136e+01 -3.24621053e+01 11 -3.00804284e+01 -1.33734146e+00 -1.36261836e+01 12 3.68957220e+01 2.09464880e+01 -3.91466452e+01 13 -4.47381241e+01 2.41219465e+01 -8.35127938e+01 14 -1.71115802e+01 2.67592989e+01 -6.69733367e+01 15 8.60283710e+01 -1.31536388e+00 2.60096539e+01 16 -3.61911771e+01 7.63386924e+01 -1.09996593e+01 17 4.13123050e+00 4.42394123e-01 -1.20142869e+00 18 -2.19294897e+01 -7.04568536e+01 2.56555887e+01 19 6.82661752e+01 -3.79765931e+01 1.48759871e+01 20 -1.58751608e+01 -4.82499684e-01 4.40884943e+00 21 -6.15073025e+00 -1.59020180e+01 3.59704765e+01 22 2.80585998e+01 1.83905443e+01 3.95523630e+01 23 -2.09792034e+01 -1.52002378e+01 5.36774823e+01 24 1.18125303e+01 -4.17297822e+00 -5.02551208e+01 25 -7.21740599e+01 -3.80214651e+01 1.96274159e+01 26 5.57954178e+01 7.50668504e+01 2.48811911e+01 27 3.46126933e+01 2.38926934e+01 2.96399607e+01 28 -3.96019121e+00 1.60641638e+01 9.12584685e+00 29 -4.55844376e+00 4.55088390e+00 6.85205151e+01 30 -4.09067766e+01 -5.05507443e-01 5.78986732e+01 31 -2.16694515e+01 3.06135717e+01 -4.10686518e+01 32 2.18506933e+01 1.26107367e+01 2.68660010e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==26166== Memcheck, a memory error detector ==26166== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==26166== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==26166== Command: python runner2.py Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000 ==26166== ==26166== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==26166== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==26166== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==26166== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26166== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26166== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26166== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26166== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26166== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26166== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==26166== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==26166== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x2366d000, 0x33929000) (defined) ==26166== Warning: set address range perms: large range [0x23429000, 0x33929000) (noaccess) ==26166== ==26166== HEAP SUMMARY: ==26166== in use at exit: 4,041,783 bytes in 5,788 blocks ==26166== total heap usage: 292,275 allocs, 286,487 frees, 87,739,761 bytes allocated ==26166== ==26166== LEAK SUMMARY: ==26166== definitely lost: 0 bytes in 0 blocks ==26166== indirectly lost: 0 bytes in 0 blocks ==26166== possibly lost: 162,822 bytes in 96 blocks ==26166== still reachable: 3,878,961 bytes in 5,692 blocks ==26166== suppressed: 0 bytes in 0 blocks ==26166== Rerun with --leak-check=full to see details of leaked memory ==26166== ==26166== For counts of detected and suppressed errors, rerun with: -v ==26166== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2467 from 155) ================================================================================ 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.