!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 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 = -79.39617910514643 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 = -79.39617910514932 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 = -3.7720512091255745 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 -8.79949852e-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 -2.66085720e-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 6.59483655e-02 -4.69815108e-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 = -3.7720512086967175 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 -7.52657917e-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 -8.79949824e-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 -2.66085720e-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 = 24.521604168305576 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 5.42362722e-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 = 24.521604168439094 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 -7.41210396e-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 -4.71025925e+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 = -9.410641020739888 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 = -9.410641020703714 Forces: 1 2.58653274e+00 2.96226370e+00 4.89043296e+00 2 1.37785782e+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 = -23.646880581340707 Forces: 1 4.06599078e+00 4.92716113e+00 -5.28844597e-01 2 -7.41200691e+00 -9.91044347e+00 1.61440852e+00 3 -4.35843307e-01 4.15833282e+00 -5.21674260e+00 4 2.12223203e-01 1.97590355e+00 -2.49666019e+00 5 -2.46503522e+00 -1.82225307e+00 -2.88685341e+00 6 7.84770053e+00 -1.33399738e+01 3.15654388e+00 7 -1.29155302e-01 4.43230558e+00 -7.06264629e+00 8 -6.95332175e+00 5.16351131e+00 -4.61783805e+00 9 5.09294772e+00 -1.80999981e+00 8.29878200e+00 10 -2.77955465e+00 -2.90350493e-01 2.19886033e+00 11 -3.47473877e+00 -5.99241767e-01 -3.40276178e+00 12 4.48852168e+00 -1.60709821e+00 -1.27663530e+00 13 -1.94627394e+00 8.55137870e+00 1.43500601e+00 14 -2.54654480e-01 3.26175530e-01 -2.15260124e+00 15 3.18430821e+00 8.05249417e+00 -5.02550461e+00 16 1.63708080e+00 -4.01566303e-01 3.51780819e-01 17 3.05091188e-01 -2.52944526e-01 1.81325360e+00 18 -9.94424660e+00 5.97544153e+00 -6.62065111e+00 19 -3.62142406e+00 -2.58464969e+00 1.38176390e+00 20 2.91593278e+00 1.84368832e+00 -3.35194905e-01 21 3.04295387e+00 -6.87814045e+00 5.36725909e+00 22 1.08040334e+01 -1.58292898e+01 6.54927281e+00 23 -2.03229220e+00 -7.91226207e-01 -1.14908625e+00 24 1.19272965e+01 3.32867835e+00 2.95655922e+00 25 -1.55653120e+00 -2.59207001e+00 -3.47943966e+00 26 -4.76977233e+00 2.03560979e+00 1.58015428e+00 27 -2.12617039e+00 1.20160720e+00 4.68110999e+00 28 4.35702407e+00 -3.19555707e+00 -2.84834931e+00 29 -1.07573251e+01 1.96506448e+00 -7.57778488e-01 30 -3.77459075e+00 3.15538121e+00 2.96637460e+00 31 2.21221703e+00 2.23321826e+00 8.69790421e+00 32 2.33961520e+00 2.57885273e+00 -3.19144548e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==29770== Memcheck, a memory error detector ==29770== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==29770== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==29770== Command: python runner2.py Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 ==29770== ==30806== Warning: invalid file descriptor 1048564 in syscall close() ==30806== Warning: invalid file descriptor 1048565 in syscall close() ==30806== Warning: invalid file descriptor 1048566 in syscall close() ==30806== Warning: invalid file descriptor 1048567 in syscall close() ==30806== Use --log-fd= to select an alternative log fd. ==30806== Warning: invalid file descriptor 1048568 in syscall close() ==30806== Warning: invalid file descriptor 1048569 in syscall close() ==30808== Warning: invalid file descriptor 1048564 in syscall close() ==30808== Warning: invalid file descriptor 1048565 in syscall close() ==30808== Warning: invalid file descriptor 1048566 in syscall close() ==30808== Warning: invalid file descriptor 1048567 in syscall close() ==30808== Use --log-fd= to select an alternative log fd. ==30808== Warning: invalid file descriptor 1048568 in syscall close() ==30808== Warning: invalid file descriptor 1048569 in syscall close() ==30809== Warning: invalid file descriptor 1048564 in syscall close() ==30809== Warning: invalid file descriptor 1048565 in syscall close() ==30809== Warning: invalid file descriptor 1048566 in syscall close() ==30809== Warning: invalid file descriptor 1048567 in syscall close() ==30809== Use --log-fd= to select an alternative log fd. ==30809== Warning: invalid file descriptor 1048568 in syscall close() ==30809== Warning: invalid file descriptor 1048569 in syscall close() ==30810== Warning: invalid file descriptor 1048564 in syscall close() ==30810== Warning: invalid file descriptor 1048565 in syscall close() ==30810== Warning: invalid file descriptor 1048566 in syscall close() ==30810== Warning: invalid file descriptor 1048567 in syscall close() ==30810== Use --log-fd= to select an alternative log fd. ==30810== Warning: invalid file descriptor 1048568 in syscall close() ==30810== Warning: invalid file descriptor 1048569 in syscall close() ==30811== Warning: invalid file descriptor 1048564 in syscall close() ==30811== Warning: invalid file descriptor 1048565 in syscall close() ==30811== Warning: invalid file descriptor 1048566 in syscall close() ==30811== Warning: invalid file descriptor 1048567 in syscall close() ==30811== Use --log-fd= to select an alternative log fd. ==30811== Warning: invalid file descriptor 1048568 in syscall close() ==30811== Warning: invalid file descriptor 1048569 in syscall close() ==30812== Warning: invalid file descriptor 1048564 in syscall close() ==30812== Warning: invalid file descriptor 1048565 in syscall close() ==30812== Warning: invalid file descriptor 1048566 in syscall close() ==30812== Warning: invalid file descriptor 1048567 in syscall close() ==30812== Use --log-fd= to select an alternative log fd. ==30812== Warning: invalid file descriptor 1048568 in syscall close() ==30812== Warning: invalid file descriptor 1048569 in syscall close() ==30813== Warning: invalid file descriptor 1048564 in syscall close() ==30813== Warning: invalid file descriptor 1048565 in syscall close() ==30813== Warning: invalid file descriptor 1048566 in syscall close() ==30813== Warning: invalid file descriptor 1048567 in syscall close() ==30813== Use --log-fd= to select an alternative log fd. ==30813== Warning: invalid file descriptor 1048568 in syscall close() ==30813== Warning: invalid file descriptor 1048569 in syscall close() ==30814== Warning: invalid file descriptor 1048564 in syscall close() ==30814== Warning: invalid file descriptor 1048565 in syscall close() ==30814== Warning: invalid file descriptor 1048566 in syscall close() ==30814== Warning: invalid file descriptor 1048567 in syscall close() ==30814== Use --log-fd= to select an alternative log fd. ==30814== Warning: invalid file descriptor 1048568 in syscall close() ==30814== Warning: invalid file descriptor 1048569 in syscall close() ==30873== Warning: invalid file descriptor 1048564 in syscall close() ==30873== Warning: invalid file descriptor 1048565 in syscall close() ==30873== Warning: invalid file descriptor 1048566 in syscall close() ==30873== Warning: invalid file descriptor 1048567 in syscall close() ==30873== Use --log-fd= to select an alternative log fd. ==30873== Warning: invalid file descriptor 1048568 in syscall close() ==30873== Warning: invalid file descriptor 1048569 in syscall close() ==30875== Warning: invalid file descriptor 1048564 in syscall close() ==30875== Warning: invalid file descriptor 1048565 in syscall close() ==30875== Warning: invalid file descriptor 1048566 in syscall close() ==30875== Warning: invalid file descriptor 1048567 in syscall close() ==30875== Use --log-fd= to select an alternative log fd. ==30875== Warning: invalid file descriptor 1048568 in syscall close() ==30875== Warning: invalid file descriptor 1048569 in syscall close() ==30876== Warning: invalid file descriptor 1048564 in syscall close() ==30876== Warning: invalid file descriptor 1048565 in syscall close() ==30876== Warning: invalid file descriptor 1048566 in syscall close() ==30876== Warning: invalid file descriptor 1048567 in syscall close() ==30876== Use --log-fd= to select an alternative log fd. ==30876== Warning: invalid file descriptor 1048568 in syscall close() ==30876== Warning: invalid file descriptor 1048569 in syscall close() ==30878== Warning: invalid file descriptor 1048564 in syscall close() ==30878== Warning: invalid file descriptor 1048565 in syscall close() ==30878== Warning: invalid file descriptor 1048566 in syscall close() ==30878== Warning: invalid file descriptor 1048567 in syscall close() ==30878== Use --log-fd= to select an alternative log fd. ==30878== Warning: invalid file descriptor 1048568 in syscall close() ==30878== Warning: invalid file descriptor 1048569 in syscall close() ==30912== Warning: invalid file descriptor 1048564 in syscall close() ==30912== Warning: invalid file descriptor 1048565 in syscall close() ==30912== Warning: invalid file descriptor 1048566 in syscall close() ==30912== Warning: invalid file descriptor 1048567 in syscall close() ==30912== Use --log-fd= to select an alternative log fd. ==30912== Warning: invalid file descriptor 1048568 in syscall close() ==30912== Warning: invalid file descriptor 1048569 in syscall close() ==30913== Warning: invalid file descriptor 1048564 in syscall close() ==30913== Warning: invalid file descriptor 1048565 in syscall close() ==30913== Warning: invalid file descriptor 1048566 in syscall close() ==30913== Warning: invalid file descriptor 1048567 in syscall close() ==30913== Use --log-fd= to select an alternative log fd. ==30913== Warning: invalid file descriptor 1048568 in syscall close() ==30913== Warning: invalid file descriptor 1048569 in syscall close() ==30914== Warning: invalid file descriptor 1048564 in syscall close() ==30914== Warning: invalid file descriptor 1048565 in syscall close() ==30914== Warning: invalid file descriptor 1048566 in syscall close() ==30914== Warning: invalid file descriptor 1048567 in syscall close() ==30914== Use --log-fd= to select an alternative log fd. ==30914== Warning: invalid file descriptor 1048568 in syscall close() ==30914== Warning: invalid file descriptor 1048569 in syscall close() ==30915== Warning: invalid file descriptor 1048564 in syscall close() ==30915== Warning: invalid file descriptor 1048565 in syscall close() ==30915== Warning: invalid file descriptor 1048566 in syscall close() ==30915== Warning: invalid file descriptor 1048567 in syscall close() ==30915== Use --log-fd= to select an alternative log fd. ==30915== Warning: invalid file descriptor 1048568 in syscall close() ==30915== Warning: invalid file descriptor 1048569 in syscall close() ==30944== Warning: invalid file descriptor 1048564 in syscall close() ==30944== Warning: invalid file descriptor 1048565 in syscall close() ==30944== Warning: invalid file descriptor 1048566 in syscall close() ==30944== Warning: invalid file descriptor 1048567 in syscall close() ==30944== Use --log-fd= to select an alternative log fd. ==30944== Warning: invalid file descriptor 1048568 in syscall close() ==30944== Warning: invalid file descriptor 1048569 in syscall close() ==30945== Warning: invalid file descriptor 1048564 in syscall close() ==30945== Warning: invalid file descriptor 1048565 in syscall close() ==30945== Warning: invalid file descriptor 1048566 in syscall close() ==30945== Warning: invalid file descriptor 1048567 in syscall close() ==30945== Use --log-fd= to select an alternative log fd. ==30945== Warning: invalid file descriptor 1048568 in syscall close() ==30945== Warning: invalid file descriptor 1048569 in syscall close() ==30946== Warning: invalid file descriptor 1048564 in syscall close() ==30946== Warning: invalid file descriptor 1048565 in syscall close() ==30946== Warning: invalid file descriptor 1048566 in syscall close() ==30946== Warning: invalid file descriptor 1048567 in syscall close() ==30946== Use --log-fd= to select an alternative log fd. ==30946== Warning: invalid file descriptor 1048568 in syscall close() ==30946== Warning: invalid file descriptor 1048569 in syscall close() ==30947== Warning: invalid file descriptor 1048564 in syscall close() ==30947== Warning: invalid file descriptor 1048565 in syscall close() ==30947== Warning: invalid file descriptor 1048566 in syscall close() ==30947== Warning: invalid file descriptor 1048567 in syscall close() ==30947== Use --log-fd= to select an alternative log fd. ==30947== Warning: invalid file descriptor 1048568 in syscall close() ==30947== Warning: invalid file descriptor 1048569 in syscall close() ==30988== Warning: invalid file descriptor 1048564 in syscall close() ==30988== Warning: invalid file descriptor 1048565 in syscall close() ==30988== Warning: invalid file descriptor 1048566 in syscall close() ==30988== Warning: invalid file descriptor 1048567 in syscall close() ==30988== Use --log-fd= to select an alternative log fd. ==30988== Warning: invalid file descriptor 1048568 in syscall close() ==30988== Warning: invalid file descriptor 1048569 in syscall close() ==30989== Warning: invalid file descriptor 1048564 in syscall close() ==30989== Warning: invalid file descriptor 1048565 in syscall close() ==30989== Warning: invalid file descriptor 1048566 in syscall close() ==30989== Warning: invalid file descriptor 1048567 in syscall close() ==30989== Use --log-fd= to select an alternative log fd. ==30989== Warning: invalid file descriptor 1048568 in syscall close() ==30989== Warning: invalid file descriptor 1048569 in syscall close() ==30990== Warning: invalid file descriptor 1048564 in syscall close() ==30990== Warning: invalid file descriptor 1048565 in syscall close() ==30990== Warning: invalid file descriptor 1048566 in syscall close() ==30990== Warning: invalid file descriptor 1048567 in syscall close() ==30990== Use --log-fd= to select an alternative log fd. ==30990== Warning: invalid file descriptor 1048568 in syscall close() ==30990== Warning: invalid file descriptor 1048569 in syscall close() ==30991== Warning: invalid file descriptor 1048564 in syscall close() ==30991== Warning: invalid file descriptor 1048565 in syscall close() ==30991== Warning: invalid file descriptor 1048566 in syscall close() ==30991== Warning: invalid file descriptor 1048567 in syscall close() ==30991== Use --log-fd= to select an alternative log fd. ==30991== Warning: invalid file descriptor 1048568 in syscall close() ==30991== Warning: invalid file descriptor 1048569 in syscall close() ==29770== ==29770== HEAP SUMMARY: ==29770== in use at exit: 1,780,343 bytes in 1,488 blocks ==29770== total heap usage: 69,628 allocs, 68,140 frees, 188,610,608 bytes allocated ==29770== ==29770== LEAK SUMMARY: ==29770== definitely lost: 0 bytes in 0 blocks ==29770== indirectly lost: 0 bytes in 0 blocks ==29770== possibly lost: 178,423 bytes in 96 blocks ==29770== still reachable: 1,601,920 bytes in 1,392 blocks ==29770== suppressed: 0 bytes in 0 blocks ==29770== Rerun with --leak-check=full to see details of leaked memory ==29770== ==29770== For counts of detected and suppressed errors, rerun with: -v ==29770== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 13698 from 618) ================================================================================ 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.