!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 Supported species : C H N O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -79.39617910519627 Forces: 1 4.03458880e+00 4.55163848e+00 5.23338127e+00 2 2.10522088e+00 -6.35502870e+00 1.03922146e+00 3 -5.45373319e+00 4.34844812e+00 2.38459798e+00 4 3.70508121e+00 -4.32085400e+00 -3.73093857e+00 5 -7.67053383e-01 7.74052692e+00 1.99565854e-01 6 -3.53925892e+00 -4.49935945e+00 2.66691768e+00 7 8.69040573e-01 1.79065571e+01 1.43567101e+01 8 7.47660022e+00 6.00915519e+00 2.54445053e+00 9 3.23673801e+00 6.46734227e+00 7.35129737e+00 10 -2.66182164e+00 -5.86476514e+00 6.77858920e+00 11 -2.47408884e+00 2.45771162e+00 -3.99973750e+00 12 3.97309141e+00 -4.70825296e+00 -4.18055652e+00 13 5.41913719e+00 5.73545848e+00 1.25049483e+01 14 -2.24477418e+00 -5.23196340e+00 1.84043852e+00 15 -1.27227578e+01 3.24457084e+00 -4.27787846e+00 16 -5.50842840e+00 -1.11531479e+01 -2.59661132e+00 17 8.61188243e+00 4.04199301e+00 3.33113652e+00 18 -6.88510418e+00 -7.32106198e+00 -2.59950506e-01 19 -1.13964001e+00 7.92555381e+00 -3.29381125e+00 20 3.00414104e+00 -4.69201772e+00 -4.89578595e+00 21 4.90773128e+00 1.69771642e+00 2.39184380e+00 22 -7.20161142e+00 -1.58670700e+01 -1.24596988e+01 23 -4.10041053e+00 4.61077663e-01 -6.44490497e+00 24 -3.51280580e+00 -3.44129485e+00 -2.10805095e+00 25 6.95588900e+00 5.22748385e+00 -1.01539049e+00 26 5.05585797e+00 -6.74108941e+00 3.55460466e+00 27 -7.69838429e+00 1.49278820e+01 -2.98835619e+00 28 1.19345277e+01 -1.26861000e+01 -1.06106827e+00 29 5.63599168e+00 3.76261915e+00 -4.32399503e+00 30 -1.05953287e+00 -8.14668340e+00 3.82355123e+00 31 -6.23141337e+00 1.00398803e+01 -8.27802601e+00 32 -3.72470060e+00 -5.51692628e+00 -4.08649359e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -79.39617910474351 Forces: 1 4.03458880e+00 4.55163848e+00 5.23338127e+00 2 2.10522088e+00 -6.35502870e+00 1.03922146e+00 3 -5.45373319e+00 4.34844812e+00 2.38459798e+00 4 3.70508121e+00 -4.32085400e+00 -3.73093857e+00 5 -7.67053383e-01 7.74052692e+00 1.99565854e-01 6 -3.53925892e+00 -4.49935945e+00 2.66691768e+00 7 8.69040573e-01 1.79065571e+01 1.43567101e+01 8 7.47660022e+00 6.00915519e+00 2.54445053e+00 9 3.23673801e+00 6.46734227e+00 7.35129737e+00 10 -2.66182164e+00 -5.86476514e+00 6.77858920e+00 11 -2.47408884e+00 2.45771162e+00 -3.99973750e+00 12 3.97309141e+00 -4.70825296e+00 -4.18055652e+00 13 5.41913719e+00 5.73545848e+00 1.25049483e+01 14 -2.24477418e+00 -5.23196340e+00 1.84043852e+00 15 -1.27227578e+01 3.24457084e+00 -4.27787846e+00 16 -5.50842840e+00 -1.11531479e+01 -2.59661132e+00 17 8.61188243e+00 4.04199301e+00 3.33113652e+00 18 -6.88510418e+00 -7.32106198e+00 -2.59950506e-01 19 -1.13964001e+00 7.92555381e+00 -3.29381125e+00 20 3.00414104e+00 -4.69201772e+00 -4.89578595e+00 21 4.90773128e+00 1.69771642e+00 2.39184380e+00 22 -7.20161142e+00 -1.58670700e+01 -1.24596988e+01 23 -4.10041053e+00 4.61077663e-01 -6.44490497e+00 24 -3.51280580e+00 -3.44129485e+00 -2.10805095e+00 25 6.95588900e+00 5.22748385e+00 -1.01539049e+00 26 5.05585797e+00 -6.74108941e+00 3.55460466e+00 27 -7.69838429e+00 1.49278820e+01 -2.98835619e+00 28 1.19345277e+01 -1.26861000e+01 -1.06106827e+00 29 5.63599168e+00 3.76261915e+00 -4.32399503e+00 30 -1.05953287e+00 -8.14668340e+00 3.82355123e+00 31 -6.23141337e+00 1.00398803e+01 -8.27802601e+00 32 -3.72470060e+00 -5.51692628e+00 -4.08649359e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -3.77205120968837 Forces: 1 1.12390471e+00 2.46728995e-01 8.47494355e-01 2 -3.43655374e-01 -4.73351972e-01 -3.61902418e-02 3 -7.79694364e-01 1.11833014e-01 -9.32504051e-01 4 1.59342636e+00 2.05306109e+00 -7.26589881e-01 5 2.60378781e+00 -8.63044705e-01 3.36750825e+00 6 -6.11334911e+00 -2.90001072e-01 6.28133242e+00 7 -2.52139740e+00 8.49103815e-01 -3.31132381e+00 8 6.12431845e+00 2.00408205e-01 -6.37464325e+00 9 -6.16571368e-02 -9.00118316e-01 9.83550952e-01 10 3.18760344e-02 5.96427267e-02 -2.00789388e-02 11 -1.67134752e+00 -1.05822365e+00 -1.98610885e-01 12 -2.85833010e-02 1.50674484e-02 1.43793228e-02 13 -2.26917065e-02 -7.52657918e-03 -4.27762559e-02 14 1.38307171e-01 -1.81847940e-01 2.11419889e-01 15 -9.42091027e-01 7.01601053e-01 2.16245879e-01 16 9.59354414e-01 -1.29898023e+00 1.15724807e+00 17 8.46336564e-01 5.77605579e-01 1.39038804e-01 18 -8.40996078e-01 -6.13187109e-01 -1.91789830e-01 19 9.43286254e-02 -3.46157042e-02 -2.58913234e-02 20 -6.08752774e-02 -1.79528989e-02 1.00317726e-01 21 -6.92246236e-02 -3.07228926e-02 5.88759753e-02 22 5.08790516e-02 -8.79949854e-04 -5.83848864e-02 23 2.64690206e-02 -2.50035360e-02 3.22641147e-02 24 7.97419395e-01 1.32226989e+00 -3.75843012e-01 25 2.73153632e+00 -5.59298041e-01 2.25926106e+00 26 -2.66085719e-02 1.02156475e-01 -6.84763072e-02 27 -2.76283289e+00 5.41663207e-01 -2.22197041e+00 28 -2.73565867e-02 2.42884920e-02 1.59495399e-02 29 -5.86508474e-01 2.56709921e+00 1.35708050e+00 30 6.75762918e-02 6.59483656e-02 -4.69815109e-02 31 -8.02231352e-01 -7.89331543e-01 -5.87977530e-02 32 4.71580582e-01 -2.29439142e+00 -2.35111450e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -3.7720512096673486 Forces: 1 1.12390471e+00 2.46728995e-01 8.47494355e-01 2 -3.43655374e-01 -4.73351972e-01 -3.61902418e-02 3 -7.79694364e-01 1.11833014e-01 -9.32504051e-01 4 1.59342636e+00 2.05306109e+00 -7.26589881e-01 5 2.60378781e+00 -8.63044705e-01 3.36750825e+00 6 -6.11334911e+00 -2.90001072e-01 6.28133242e+00 7 -2.52139740e+00 8.49103815e-01 -3.31132381e+00 8 6.12431845e+00 2.00408205e-01 -6.37464325e+00 9 -6.16571368e-02 -9.00118316e-01 9.83550952e-01 10 3.18760344e-02 5.96427267e-02 -2.00789388e-02 11 -1.67134752e+00 -1.05822365e+00 -1.98610885e-01 12 -2.85833010e-02 1.50674484e-02 1.43793228e-02 13 -2.26917065e-02 -7.52657918e-03 -4.27762559e-02 14 1.38307171e-01 -1.81847940e-01 2.11419889e-01 15 -9.42091027e-01 7.01601053e-01 2.16245879e-01 16 9.59354414e-01 -1.29898023e+00 1.15724807e+00 17 8.46336564e-01 5.77605579e-01 1.39038804e-01 18 -8.40996078e-01 -6.13187109e-01 -1.91789830e-01 19 9.43286254e-02 -3.46157042e-02 -2.58913234e-02 20 -6.08752774e-02 -1.79528989e-02 1.00317726e-01 21 -6.92246236e-02 -3.07228926e-02 5.88759753e-02 22 5.08790516e-02 -8.79949854e-04 -5.83848864e-02 23 2.64690206e-02 -2.50035360e-02 3.22641147e-02 24 7.97419395e-01 1.32226989e+00 -3.75843012e-01 25 2.73153632e+00 -5.59298041e-01 2.25926106e+00 26 -2.66085719e-02 1.02156475e-01 -6.84763072e-02 27 -2.76283289e+00 5.41663207e-01 -2.22197041e+00 28 -2.73565867e-02 2.42884920e-02 1.59495399e-02 29 -5.86508474e-01 2.56709921e+00 1.35708050e+00 30 6.75762918e-02 6.59483656e-02 -4.69815109e-02 31 -8.02231352e-01 -7.89331543e-01 -5.87977530e-02 32 4.71580582e-01 -2.29439142e+00 -2.35111450e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = N (Configuration in file "config-F-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = 24.52160416873096 Forces: 1 3.50571035e-01 -1.21838978e+00 2.85225009e+00 2 8.23126715e+00 6.91762886e+00 2.08483254e+00 3 -5.01956975e+00 3.51005169e-01 4.51573437e-01 4 1.00345600e+01 -8.60431025e-01 9.97127689e+00 5 2.36453985e+00 -1.52171034e+00 -2.79223058e+00 6 1.38460650e+00 -2.54083291e+00 7.09002260e-01 7 -2.96345853e+00 2.31170757e+00 -3.43718514e+00 8 -7.72572156e+00 -5.01553483e+00 1.06582660e+01 9 -5.12803541e+00 1.71514640e+00 -1.00725947e+00 10 7.60046569e-01 1.40493103e+00 -9.07445418e-01 11 4.56042782e+00 -7.41210396e-01 7.73800442e+00 12 -2.29813215e+00 3.57728157e-01 -4.19740440e+00 13 -6.14919222e+00 -4.22572529e+00 -1.80124091e+00 14 2.29768015e+00 1.12914620e+00 -1.89812320e+00 15 -1.27992210e+00 2.87753726e+00 4.49283296e-01 16 -4.71025924e+00 -1.20961702e+00 -6.00082798e-01 17 1.53403993e+00 -1.27850690e+00 2.42766800e+00 18 1.27566319e+00 4.02061100e+00 -1.74030404e+01 19 -9.81748950e-01 -1.49479595e+00 1.09750295e-01 20 -2.44001667e+00 3.11265421e+00 -6.71310680e-01 21 2.21015491e+00 7.62200767e+00 -5.66739724e+00 22 3.30044468e+00 3.65191299e-01 4.96730181e+00 23 2.13206880e+00 5.42362720e-03 -8.47311974e-01 24 -3.09630924e+00 1.94566806e+00 -2.55657796e+00 25 1.35618016e+00 -2.41912041e+00 3.56074339e+00 26 4.31129387e+00 -8.41662706e-02 3.14116306e+00 27 -1.87599588e+00 -4.02339811e+00 -1.56152843e+00 28 -6.84203584e-01 2.30441155e+00 6.21702015e-01 29 -1.29900427e+00 -9.24174080e+00 -7.71219639e+00 30 4.20334780e-02 -3.19861008e+00 1.65010583e+00 31 1.62361651e+00 -1.31133035e-01 3.57143668e+00 32 -2.11762502e+00 2.76412507e+00 -1.90402497e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = N (Configuration in file "config-T-N.xyz") ----------------------------------------------------------------------------------------------------- Energy = 24.52160416802491 Forces: 1 3.50571035e-01 -1.21838978e+00 2.85225009e+00 2 8.23126715e+00 6.91762886e+00 2.08483254e+00 3 -5.01956975e+00 3.51005169e-01 4.51573437e-01 4 1.00345600e+01 -8.60431025e-01 9.97127689e+00 5 2.36453985e+00 -1.52171034e+00 -2.79223058e+00 6 1.38460650e+00 -2.54083291e+00 7.09002260e-01 7 -2.96345853e+00 2.31170757e+00 -3.43718514e+00 8 -7.72572156e+00 -5.01553483e+00 1.06582660e+01 9 -5.12803541e+00 1.71514640e+00 -1.00725947e+00 10 7.60046569e-01 1.40493103e+00 -9.07445417e-01 11 4.56042782e+00 -7.41210395e-01 7.73800442e+00 12 -2.29813215e+00 3.57728157e-01 -4.19740440e+00 13 -6.14919222e+00 -4.22572529e+00 -1.80124091e+00 14 2.29768015e+00 1.12914620e+00 -1.89812320e+00 15 -1.27992210e+00 2.87753726e+00 4.49283296e-01 16 -4.71025925e+00 -1.20961702e+00 -6.00082798e-01 17 1.53403993e+00 -1.27850690e+00 2.42766800e+00 18 1.27566319e+00 4.02061100e+00 -1.74030404e+01 19 -9.81748950e-01 -1.49479595e+00 1.09750295e-01 20 -2.44001667e+00 3.11265421e+00 -6.71310681e-01 21 2.21015491e+00 7.62200766e+00 -5.66739724e+00 22 3.30044468e+00 3.65191299e-01 4.96730181e+00 23 2.13206880e+00 5.42362721e-03 -8.47311974e-01 24 -3.09630924e+00 1.94566806e+00 -2.55657796e+00 25 1.35618016e+00 -2.41912041e+00 3.56074339e+00 26 4.31129387e+00 -8.41662706e-02 3.14116306e+00 27 -1.87599588e+00 -4.02339811e+00 -1.56152843e+00 28 -6.84203584e-01 2.30441155e+00 6.21702015e-01 29 -1.29900427e+00 -9.24174080e+00 -7.71219639e+00 30 4.20334780e-02 -3.19861008e+00 1.65010583e+00 31 1.62361651e+00 -1.31133035e-01 3.57143668e+00 32 -2.11762502e+00 2.76412507e+00 -1.90402497e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -9.410641021007658 Forces: 1 2.58653274e+00 2.96226370e+00 4.89043296e+00 2 1.37785783e+00 -3.16643328e+00 4.18648617e-01 3 -2.98982904e+00 -1.17322434e+00 1.91832118e-01 4 -1.37198889e+00 -6.22700226e-01 -4.54443309e+00 5 -5.64316076e-01 3.19754986e+00 3.89058637e-02 6 -9.81758574e-01 -3.14403856e+00 1.09795971e+00 7 -5.33418096e-01 1.48469995e+00 -1.51848858e+00 8 4.45922484e-01 -3.14773972e+00 -1.46040673e+00 9 5.11387436e-02 -1.16096628e+00 2.64916413e+00 10 2.30325833e-01 -1.01115292e-01 -2.35678743e+00 11 -6.54563114e+00 -3.81245820e+00 -1.34107606e+00 12 2.19490969e-02 -3.78452900e-01 -1.21467079e+00 13 3.05955714e+00 2.73928346e+00 -2.16440310e+00 14 -9.66929277e-01 -2.01952814e+00 -1.74666053e+00 15 3.69005938e+00 -3.04590710e+00 -1.62841191e+00 16 -1.08773922e+00 1.20811224e+01 -5.94519085e+00 17 2.42036322e+00 9.44245321e-01 -2.36727456e+00 18 -4.69812653e+00 -2.33236569e-01 1.35547083e+00 19 1.81963667e+00 2.17713293e+00 -1.86218209e-01 20 -4.97968579e-01 7.33794584e-01 -1.45300352e+00 21 5.88890217e-01 2.34479203e+00 -5.93781431e-01 22 2.72564758e-01 -2.03438514e+00 2.40394199e+00 23 -1.16118293e+00 2.81662650e+00 -1.75023492e+00 24 -9.38929410e-01 -4.26450034e+00 -2.87127328e-01 25 4.31261160e-01 -2.13478185e+00 2.00331362e+00 26 -4.83282944e+00 1.03542774e+00 4.98529523e+00 27 1.43743255e+00 2.92790484e+00 -7.57690974e-01 28 1.19039808e-01 -4.47950137e-01 1.44317966e-01 29 6.75705108e+00 -4.37187624e+00 7.31492265e+00 30 2.62243098e+00 -3.56973477e-01 7.38207667e+00 31 1.49119084e-01 2.19008050e+00 -3.00957565e+00 32 -9.10485564e-01 -2.01865606e+00 -5.50846690e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -9.410641020681226 Forces: 1 2.58653274e+00 2.96226370e+00 4.89043296e+00 2 1.37785783e+00 -3.16643328e+00 4.18648617e-01 3 -2.98982904e+00 -1.17322434e+00 1.91832118e-01 4 -1.37198889e+00 -6.22700226e-01 -4.54443309e+00 5 -5.64316076e-01 3.19754986e+00 3.89058637e-02 6 -9.81758574e-01 -3.14403856e+00 1.09795971e+00 7 -5.33418096e-01 1.48469995e+00 -1.51848858e+00 8 4.45922484e-01 -3.14773972e+00 -1.46040673e+00 9 5.11387436e-02 -1.16096628e+00 2.64916413e+00 10 2.30325833e-01 -1.01115292e-01 -2.35678743e+00 11 -6.54563114e+00 -3.81245820e+00 -1.34107606e+00 12 2.19490969e-02 -3.78452900e-01 -1.21467079e+00 13 3.05955714e+00 2.73928346e+00 -2.16440310e+00 14 -9.66929277e-01 -2.01952814e+00 -1.74666053e+00 15 3.69005938e+00 -3.04590710e+00 -1.62841191e+00 16 -1.08773922e+00 1.20811224e+01 -5.94519085e+00 17 2.42036322e+00 9.44245321e-01 -2.36727456e+00 18 -4.69812653e+00 -2.33236569e-01 1.35547083e+00 19 1.81963667e+00 2.17713293e+00 -1.86218209e-01 20 -4.97968579e-01 7.33794584e-01 -1.45300352e+00 21 5.88890217e-01 2.34479203e+00 -5.93781431e-01 22 2.72564758e-01 -2.03438514e+00 2.40394199e+00 23 -1.16118293e+00 2.81662650e+00 -1.75023492e+00 24 -9.38929410e-01 -4.26450034e+00 -2.87127328e-01 25 4.31261160e-01 -2.13478185e+00 2.00331362e+00 26 -4.83282944e+00 1.03542774e+00 4.98529523e+00 27 1.43743255e+00 2.92790484e+00 -7.57690974e-01 28 1.19039808e-01 -4.47950137e-01 1.44317966e-01 29 6.75705108e+00 -4.37187624e+00 7.31492265e+00 30 2.62243098e+00 -3.56973477e-01 7.38207667e+00 31 1.49119084e-01 2.19008050e+00 -3.00957565e+00 32 -9.10485564e-01 -2.01865606e+00 -5.50846690e-01 MIXED STRUCTURE (pbc=False)-- Species = C H N O (Configuration in file "config-F-CHNO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -27.221366208400298 Forces: 1 4.02925115e+00 4.90549210e+00 -5.20741874e-01 2 -7.26676970e+00 -1.00301914e+01 1.38708718e+00 3 -5.17032857e-01 4.15831328e+00 -4.90691791e+00 4 3.15157065e-01 1.96613197e+00 -2.48844758e+00 5 -2.56378458e+00 -1.92395314e+00 -3.10011571e+00 6 7.73267331e+00 -1.32243342e+01 3.32595986e+00 7 -1.11587909e-01 4.53747475e+00 -7.04726105e+00 8 -6.80047302e+00 5.01830883e+00 -4.93513529e+00 9 4.88602568e+00 -1.66685303e+00 8.44296969e+00 10 -2.62189279e+00 -1.97133174e-01 2.04702862e+00 11 -3.30862832e+00 -6.24358211e-01 -3.35776821e+00 12 4.37986511e+00 -1.63334360e+00 -1.20848323e+00 13 -1.92225014e+00 8.38417180e+00 1.71514066e+00 14 -2.10162842e-01 4.29093419e-01 -2.24358072e+00 15 3.25546316e+00 8.26028414e+00 -5.21027165e+00 16 1.64642115e+00 -6.26832887e-01 5.08558888e-01 17 2.35528371e-01 -2.51571474e-01 1.71186569e+00 18 -1.02616722e+01 5.97724140e+00 -6.70229722e+00 19 -3.52593110e+00 -2.52570195e+00 1.41326839e+00 20 2.93618432e+00 1.91746380e+00 -3.95598041e-01 21 3.08065433e+00 -6.83554935e+00 5.47730276e+00 22 1.05619934e+01 -1.56960724e+01 6.53814132e+00 23 -1.81560228e+00 -8.80041767e-01 -9.34401150e-01 24 1.19333761e+01 3.41642397e+00 2.61495351e+00 25 -1.39350358e+00 -2.61233419e+00 -3.27824051e+00 26 -4.74269576e+00 1.98495461e+00 1.42443791e+00 27 -2.17564037e+00 1.27196087e+00 4.58512778e+00 28 4.32423570e+00 -3.26621182e+00 -2.80606732e+00 29 -1.07662291e+01 2.06278838e+00 -6.81924042e-01 30 -3.80810282e+00 3.02829943e+00 3.05394272e+00 31 2.17684181e+00 2.16003504e+00 8.78244461e+00 32 2.31828880e+00 2.51604487e+00 -3.21097807e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==6529== Memcheck, a memory error detector ==6529== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==6529== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==6529== Command: python runner2.py Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==6529== ==6529== Conditional jump or move depends on uninitialised value(s) ==6529== at 0x4FCBE77: __wcsnlen_avx2 (strlen-avx2.S:261) ==6529== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==6529== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==6529== by 0x547A3F: ??? (in /usr/bin/python3.6) ==6529== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==6529== by 0x5BA640: ??? (in /usr/bin/python3.6) ==6529== by 0x551B80: ??? (in /usr/bin/python3.6) ==6529== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==6529== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==6529== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==6529== by 0x509D47: ??? (in /usr/bin/python3.6) ==6529== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==6529== ==6529== Conditional jump or move depends on uninitialised value(s) ==6529== at 0x4E63408: internal_utf8_loop (loop.c:298) ==6529== by 0x4E63408: __gconv_transform_internal_utf8 (skeleton.c:609) ==6529== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==6529== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==6529== by 0x547A3F: ??? (in /usr/bin/python3.6) ==6529== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==6529== by 0x5BA640: ??? (in /usr/bin/python3.6) ==6529== by 0x551B80: ??? (in /usr/bin/python3.6) ==6529== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==6529== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==6529== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==6529== by 0x509D47: ??? (in /usr/bin/python3.6) ==6529== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==6529== ==6529== Conditional jump or move depends on uninitialised value(s) ==6529== at 0x4E63411: internal_utf8_loop (loop.c:303) ==6529== by 0x4E63411: __gconv_transform_internal_utf8 (skeleton.c:609) ==6529== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==6529== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==6529== by 0x547A3F: ??? (in /usr/bin/python3.6) ==6529== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==6529== by 0x5BA640: ??? (in /usr/bin/python3.6) ==6529== by 0x551B80: ??? (in /usr/bin/python3.6) ==6529== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==6529== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==6529== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==6529== by 0x509D47: ??? (in /usr/bin/python3.6) ==6529== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==6529== ==6529== Conditional jump or move depends on uninitialised value(s) ==6529== at 0x4E63458: internal_utf8_loop (loop.c:298) ==6529== by 0x4E63458: __gconv_transform_internal_utf8 (skeleton.c:609) ==6529== by 0x4EF9EF4: wcsrtombs (wcsrtombs.c:110) ==6529== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==6529== by 0x547A3F: ??? (in /usr/bin/python3.6) ==6529== by 0x63345D: _Py_stat (in /usr/bin/python3.6) ==6529== by 0x5BA640: ??? (in /usr/bin/python3.6) ==6529== by 0x551B80: ??? (in /usr/bin/python3.6) ==6529== by 0x5AA6EB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==6529== by 0x50ABB2: ??? (in /usr/bin/python3.6) ==6529== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==6529== by 0x509D47: ??? (in /usr/bin/python3.6) ==6529== by 0x50AA7C: ??? (in /usr/bin/python3.6) ==6529== ==6529== Conditional jump or move depends on uninitialised value(s) ==6529== at 0x4FCBCEC: __wcsnlen_avx2 (strlen-avx2.S:103) ==6529== by 0x4EF9EC1: wcsrtombs (wcsrtombs.c:104) ==6529== by 0x4E7FB20: wcstombs (wcstombs.c:34) ==6529== by 0x547A3F: ??? (in /usr/bin/python3.6) ==6529== by 0x547D20: PyUnicode_FSConverter (in /usr/bin/python3.6) ==6529== by 0x4C51E6: ??? (in /usr/bin/python3.6) ==6529== by 0x4F8388: ??? (in /usr/bin/python3.6) ==6529== by 0x4FBD83: ??? (in /usr/bin/python3.6) ==6529== by 0x4FC914: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==6529== by 0x4C6C88: ??? (in /usr/bin/python3.6) ==6529== by 0x50A9D9: ??? (in /usr/bin/python3.6) ==6529== by 0x50C5B8: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==6529== --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 --6529-- Warning: DWARF2 CFI reader: unhandled DW_OP_ opcode 0x13 ==6529== ==6529== HEAP SUMMARY: ==6529== in use at exit: 3,062,133 bytes in 1,951 blocks ==6529== total heap usage: 169,527 allocs, 167,576 frees, 433,522,673 bytes allocated ==6529== ==6529== LEAK SUMMARY: ==6529== definitely lost: 0 bytes in 0 blocks ==6529== indirectly lost: 0 bytes in 0 blocks ==6529== possibly lost: 151,315 bytes in 96 blocks ==6529== still reachable: 2,910,818 bytes in 1,855 blocks ==6529== suppressed: 0 bytes in 0 blocks ==6529== Rerun with --leak-check=full to see details of leaked memory ==6529== ==6529== For counts of detected and suppressed errors, rerun with: -v ==6529== Use --track-origins=yes to see where uninitialised values come from ==6529== ERROR SUMMARY: 6672 errors from 5 contexts (suppressed: 11292 from 690) ================================================================================ 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.