Enter a model name: === Verification check vc-memory-leak start (2022-11-29 19:27:01) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = -79.39617910521619 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 = -79.39617910521619 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 = -3.772051209693886 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 = -3.772051209693886 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 = 24.521604167573486 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 = 24.521604167573486 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=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = -9.410641020996154 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 = -9.410641020996154 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 = -27.221366218504112 Forces: 1 4.02925747e+00 4.90549799e+00 -5.20743301e-01 2 -7.26679293e+00 -1.00301944e+01 1.38709760e+00 3 -5.17034052e-01 4.15832529e+00 -4.90692634e+00 4 3.15156779e-01 1.96612823e+00 -2.48844716e+00 5 -2.56378089e+00 -1.92395537e+00 -3.10011447e+00 6 7.73267275e+00 -1.32243329e+01 3.32596051e+00 7 -1.11589588e-01 4.53747724e+00 -7.04725799e+00 8 -6.80046773e+00 5.01830676e+00 -4.93513947e+00 9 4.88603005e+00 -1.66685381e+00 8.44295399e+00 10 -2.62189244e+00 -1.97135706e-01 2.04702717e+00 11 -3.30862379e+00 -6.24362259e-01 -3.35776225e+00 12 4.37986052e+00 -1.63334604e+00 -1.20848476e+00 13 -1.92224827e+00 8.38416845e+00 1.71514781e+00 14 -2.10165084e-01 4.29092947e-01 -2.24358118e+00 15 3.25546005e+00 8.26028961e+00 -5.21027463e+00 16 1.64642278e+00 -6.26834508e-01 5.08559247e-01 17 2.35527038e-01 -2.51572314e-01 1.71186094e+00 18 -1.02616704e+01 5.97723938e+00 -6.70229187e+00 19 -3.52593379e+00 -2.52569766e+00 1.41326761e+00 20 2.93618726e+00 1.91745612e+00 -3.95595514e-01 21 3.08065326e+00 -6.83554931e+00 5.47730288e+00 22 1.05619958e+01 -1.56960769e+01 6.53814192e+00 23 -1.81560183e+00 -8.80043098e-01 -9.34401526e-01 24 1.19333771e+01 3.41642311e+00 2.61495266e+00 25 -1.39350487e+00 -2.61233223e+00 -3.27824082e+00 26 -4.74269439e+00 1.98495486e+00 1.42443720e+00 27 -2.17563901e+00 1.27196706e+00 4.58513168e+00 28 4.32423560e+00 -3.26621342e+00 -2.80606891e+00 29 -1.07662287e+01 2.06278944e+00 -6.81923875e-01 30 -3.80810352e+00 3.02829639e+00 3.05394439e+00 31 2.17684402e+00 2.16003745e+00 8.78244297e+00 32 2.31829087e+00 2.51604964e+00 -3.21097453e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==42634== Memcheck, a memory error detector ==42634== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==42634== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==42634== Command: python runner2.py Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==42634== ==43340== Warning: invalid file descriptor 255988 in syscall close() ==43340== Warning: invalid file descriptor 255989 in syscall close() ==43340== Warning: invalid file descriptor 255990 in syscall close() ==43340== Warning: invalid file descriptor 255991 in syscall close() ==43340== Use --log-fd= to select an alternative log fd. ==43340== Warning: invalid file descriptor 255992 in syscall close() ==43340== Warning: invalid file descriptor 255993 in syscall close() -------------------------------------------------------------------------- By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl_openib_allow_ib MCA parameter to true. Local host: c401-042 Local adapter: hfi1_0 Local port: 1 -------------------------------------------------------------------------- ==42634== Conditional jump or move depends on uninitialised value(s) ==42634== at 0x13B7F97B: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_btl_openib.so) ==42634== by 0x115E469C8: mca_btl_base_select (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x13B6C527: mca_bml_r2_component_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_bml_r2.so) ==42634== by 0x115A1070A: mca_bml_base_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x115A50714: ompi_mpi_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x1159F4072: PMPI_Init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x114DEDA15: lammps_mpi_init (in /usr/local/lib/liblammps.so.0) ==42634== by 0x114DEDA4F: lammps_open (in /usr/local/lib/liblammps.so.0) ==42634== by 0x5A7EFF4: ??? (in /usr/lib/x86_64-linux-gnu/libffi.so.7.1.0) ==42634== by 0x5A7E409: ??? (in /usr/lib/x86_64-linux-gnu/libffi.so.7.1.0) ==42634== by 0x8C02305: _ctypes_callproc (in /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so) ==42634== by 0x8C02AE6: ??? (in /usr/lib/python3.8/lib-dynload/_ctypes.cpython-38-x86_64-linux-gnu.so) ==42634== -------------------------------------------------------------------------- WARNING: There is at least non-excluded one OpenFabrics device found, but there are no active ports detected (or Open MPI was unable to use them). This is most certainly not what you wanted. Check your cables, subnet manager configuration, etc. The openib BTL will be ignored for this job. Local host: c401-042 -------------------------------------------------------------------------- ==42634== Syscall param rt_sigaction(act->sa_mask) points to uninitialised byte(s) ==42634== at 0x4893166: __libc_sigaction (sigaction.c:58) ==42634== by 0x226D6B4F: ??? (in /usr/lib/x86_64-linux-gnu/libpsm2.so.2.1) ==42634== by 0x226DC890: ??? (in /usr/lib/x86_64-linux-gnu/libpsm2.so.2.1) ==42634== by 0x226DD47A: psm2_ep_open (in /usr/lib/x86_64-linux-gnu/libpsm2.so.2.1) ==42634== by 0x2273830D: ompi_mtl_psm2_module_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_mtl_psm2.so) ==42634== by 0x22738764: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_mtl_psm2.so) ==42634== by 0x115A34C53: ompi_mtl_base_select (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x13B75E4D: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_pml_cm.so) ==42634== by 0x115A43673: mca_pml_base_select (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x115A50789: ompi_mpi_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x1159F4072: PMPI_Init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x114DEDA15: lammps_mpi_init (in /usr/local/lib/liblammps.so.0) ==42634== Address 0x1ffeffd9a8 is on thread 1's stack ==42634== in frame #0, created by __libc_sigaction (sigaction.c:43) ==42634== ==42634== Syscall param rt_sigaction(act->sa_mask) points to uninitialised byte(s) ==42634== at 0x4893166: __libc_sigaction (sigaction.c:58) ==42634== by 0x226D6B63: ??? (in /usr/lib/x86_64-linux-gnu/libpsm2.so.2.1) ==42634== by 0x226DC890: ??? (in /usr/lib/x86_64-linux-gnu/libpsm2.so.2.1) ==42634== by 0x226DD47A: psm2_ep_open (in /usr/lib/x86_64-linux-gnu/libpsm2.so.2.1) ==42634== by 0x2273830D: ompi_mtl_psm2_module_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_mtl_psm2.so) ==42634== by 0x22738764: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_mtl_psm2.so) ==42634== by 0x115A34C53: ompi_mtl_base_select (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x13B75E4D: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_pml_cm.so) ==42634== by 0x115A43673: mca_pml_base_select (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x115A50789: ompi_mpi_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x1159F4072: PMPI_Init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.40.20.3) ==42634== by 0x114DEDA15: lammps_mpi_init (in /usr/local/lib/liblammps.so.0) ==42634== Address 0x1ffeffd9a8 is on thread 1's stack ==42634== in frame #0, created by __libc_sigaction (sigaction.c:43) ==42634== ==42634== Conditional jump or move depends on uninitialised value(s) ==42634== at 0x115E00E84: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E56E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x13B5C4B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==42634== by 0x115E56FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E012FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E5175A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x4881F9B: _nl_unload_locale (loadlocale.c:298) ==42634== by 0x49E84BD: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E73A6: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E8B21: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==42634== by 0x48969C1: __run_exit_handlers (exit.c:132) ==42634== ==42634== Use of uninitialised value of size 8 ==42634== at 0x115E00EAD: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E56E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x13B5C4B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==42634== by 0x115E56FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E012FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E5175A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x4881F9B: _nl_unload_locale (loadlocale.c:298) ==42634== by 0x49E84BD: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E73A6: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E8B21: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==42634== by 0x48969C1: __run_exit_handlers (exit.c:132) ==42634== ==42634== Use of uninitialised value of size 8 ==42634== at 0x115E00EB4: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E56E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x13B5C4B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==42634== by 0x115E56FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E012FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E5175A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x4881F9B: _nl_unload_locale (loadlocale.c:298) ==42634== by 0x49E84BD: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E73A6: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E8B21: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==42634== by 0x48969C1: __run_exit_handlers (exit.c:132) ==42634== ==42634== Use of uninitialised value of size 8 ==42634== at 0x115E00ED3: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E56E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x13B5C4B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==42634== by 0x115E56FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E012FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E5175A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x4881F9B: _nl_unload_locale (loadlocale.c:298) ==42634== by 0x49E84BD: _nl_locale_subfreeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E73A6: free_mem (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x49E8B21: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==42634== by 0x48969C1: __run_exit_handlers (exit.c:132) ==42634== ==42634== Conditional jump or move depends on uninitialised value(s) ==42634== at 0x115E00F09: opal_interval_tree_traverse (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E56E59: mca_rcache_base_vma_tree_iterate (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x13B5C4B2: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/openmpi3/mca_rcache_grdma.so) ==42634== by 0x115E56FA4: mca_rcache_base_mem_cb (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E012FB: opal_mem_hooks_release_hook (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x115E5175A: ??? (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.40.20.3) ==42634== by 0x49E8B21: __libc_freeres (in /usr/lib/x86_64-linux-gnu/libc-2.31.so) ==42634== by 0x48311C6: _vgnU_freeres (in /usr/lib/x86_64-linux-gnu/valgrind/vgpreload_core-amd64-linux.so) ==42634== by 0x48969C1: __run_exit_handlers (exit.c:132) ==42634== by 0x4896A5F: exit (exit.c:139) ==42634== by 0x4874089: (below main) (libc-start.c:342) ==42634== ==42634== ==42634== HEAP SUMMARY: ==42634== in use at exit: 28,345,791 bytes in 18,018 blocks ==42634== total heap usage: 238,855 allocs, 220,837 frees, 448,798,061 bytes allocated ==42634== ==42634== LEAK SUMMARY: ==42634== definitely lost: 11,823 bytes in 36 blocks ==42634== indirectly lost: 97 bytes in 5 blocks ==42634== possibly lost: 182,664 bytes in 110 blocks ==42634== still reachable: 28,151,175 bytes in 17,866 blocks ==42634== of which reachable via heuristic: ==42634== stdstring : 38 bytes in 1 blocks ==42634== suppressed: 32 bytes in 1 blocks ==42634== Rerun with --leak-check=full to see details of leaked memory ==42634== ==42634== Use --track-origins=yes to see where uninitialised values come from ==42634== For lists of detected and suppressed errors, rerun with: -s ==42634== ERROR SUMMARY: 12 errors from 8 contexts (suppressed: 8853 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. ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed. === Verification check vc-memory-leak end (2022-11-29 19:30:59) ===