!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_XiaoShiHao_2017_PHOC__SM_424780295507_000 Supported species : C H O P 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 = -80.59343831758504 Forces: 1 3.77144516e+00 4.70000250e+00 5.83810303e+00 2 1.91622240e+00 -1.24294841e+00 5.66397306e+00 3 -2.81266683e-01 5.46850808e+00 -7.35989259e-01 4 4.06320490e+00 -6.84704979e-01 -4.46458393e+00 5 -1.22816196e+00 7.64945945e+00 2.52252469e+00 6 -4.43074528e+00 -1.74210143e+00 4.29745963e+00 7 -2.22981090e+00 9.96030124e+00 6.02469195e+00 8 1.14754170e+00 7.70999908e+00 -5.83980828e-01 9 1.92630249e+00 -4.70130717e-01 7.69176149e+00 10 1.47807534e+00 -8.26102358e-01 8.98967318e+00 11 1.10184472e+00 9.23914951e-01 8.10167827e-01 12 3.53069298e+00 -3.49190260e+00 -3.01947986e+00 13 5.80228443e+00 1.58124854e+00 1.45511754e+01 14 -3.59132350e+00 -5.78756119e+00 2.35871190e+00 15 -1.23931222e+01 2.04006237e+00 -2.39284954e+00 16 -6.40071150e+00 -9.72277218e+00 -3.34971640e+00 17 2.75568088e+00 1.22237276e+00 4.77710190e+00 18 4.90358049e+00 -4.40480871e+00 -3.74997958e+00 19 -1.42024094e+00 3.04598459e+00 -4.02315664e+00 20 -1.22788221e+00 -1.53429141e+00 -1.62437204e+00 21 -1.41877539e+00 3.29081423e+00 9.19012597e-01 22 -2.14193387e+00 -6.26871856e+00 -4.76744311e+00 23 -4.35929465e+00 3.40941946e+00 -5.20133345e+00 24 1.78153646e+00 -1.92323914e+00 -4.46411351e+00 25 6.06714731e+00 -1.06122209e+00 -5.90469845e+00 26 8.10797677e+00 -4.38590763e+00 -5.94164039e+00 27 -8.67450561e+00 9.86525716e+00 4.24743055e-01 28 7.60450968e+00 -9.59252138e+00 1.29285034e+00 29 3.26777027e+00 -1.95989610e-01 -5.54740291e+00 30 -2.08663993e+00 -7.12690279e+00 -1.30703646e+00 31 -6.64133694e+00 2.85831293e+00 -5.62597281e+00 32 -7.00064428e-01 -3.26383214e+00 -3.45820089e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -80.59343831758504 Forces: 1 3.77144516e+00 4.70000250e+00 5.83810303e+00 2 1.91622240e+00 -1.24294841e+00 5.66397306e+00 3 -2.81266683e-01 5.46850808e+00 -7.35989259e-01 4 4.06320490e+00 -6.84704979e-01 -4.46458393e+00 5 -1.22816196e+00 7.64945945e+00 2.52252469e+00 6 -4.43074528e+00 -1.74210143e+00 4.29745963e+00 7 -2.22981090e+00 9.96030124e+00 6.02469195e+00 8 1.14754170e+00 7.70999908e+00 -5.83980828e-01 9 1.92630249e+00 -4.70130717e-01 7.69176149e+00 10 1.47807534e+00 -8.26102358e-01 8.98967318e+00 11 1.10184472e+00 9.23914951e-01 8.10167827e-01 12 3.53069298e+00 -3.49190260e+00 -3.01947986e+00 13 5.80228443e+00 1.58124854e+00 1.45511754e+01 14 -3.59132350e+00 -5.78756119e+00 2.35871190e+00 15 -1.23931222e+01 2.04006237e+00 -2.39284954e+00 16 -6.40071150e+00 -9.72277218e+00 -3.34971640e+00 17 2.75568088e+00 1.22237276e+00 4.77710190e+00 18 4.90358049e+00 -4.40480871e+00 -3.74997958e+00 19 -1.42024094e+00 3.04598459e+00 -4.02315664e+00 20 -1.22788221e+00 -1.53429141e+00 -1.62437204e+00 21 -1.41877539e+00 3.29081423e+00 9.19012597e-01 22 -2.14193387e+00 -6.26871856e+00 -4.76744311e+00 23 -4.35929465e+00 3.40941946e+00 -5.20133345e+00 24 1.78153646e+00 -1.92323914e+00 -4.46411351e+00 25 6.06714731e+00 -1.06122209e+00 -5.90469845e+00 26 8.10797677e+00 -4.38590763e+00 -5.94164039e+00 27 -8.67450561e+00 9.86525716e+00 4.24743055e-01 28 7.60450968e+00 -9.59252138e+00 1.29285034e+00 29 3.26777027e+00 -1.95989610e-01 -5.54740291e+00 30 -2.08663993e+00 -7.12690279e+00 -1.30703646e+00 31 -6.64133694e+00 2.85831293e+00 -5.62597281e+00 32 -7.00064428e-01 -3.26383214e+00 -3.45820089e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.197408279956531 Forces: 1 1.64663646e-01 -1.88989834e-02 2.36242436e-02 2 1.05291644e+00 -4.43352355e-01 7.81407156e-01 3 1.78371694e+00 6.08487324e-01 -1.43534777e+00 4 -1.11876419e-01 -5.09184245e-01 1.59186777e-01 5 -1.00082908e+00 1.17148997e+00 3.02066552e+00 6 -1.13765570e+00 1.52465045e+00 4.73448850e-01 7 -1.09353414e+00 2.56408842e-01 -6.27497447e-01 8 -7.21094510e-01 -1.34271347e+00 -1.92583522e+00 9 6.63892759e-01 1.91441795e+00 8.75927187e-01 10 -2.41629404e+00 -1.26926002e+00 1.64512658e+00 11 1.90654726e-01 -1.19287539e-01 -4.94173851e-01 12 1.74658807e+00 -6.03860483e-01 -2.54149497e+00 13 2.78400549e+00 -1.54062330e+00 2.28240272e+00 14 5.64398456e-02 8.56948291e-02 -4.81482445e-02 15 -1.95182811e+00 -2.53730133e-01 -2.71126046e+00 16 1.59084510e-01 7.29251891e-02 2.05361113e-01 17 -8.75040003e-02 4.30374219e-01 -1.40787788e-01 18 1.08807146e+00 1.04254750e+00 6.21536691e-01 19 5.03106021e-01 5.50823776e-01 -5.33671334e-01 20 3.38512523e-01 5.00438767e-01 -5.61506542e-01 21 -5.36811954e-01 9.68125962e-02 3.44100628e-01 22 -3.54640461e-01 -1.15998649e+00 2.03099310e+00 23 -9.36860233e-01 1.92132215e+00 -1.40796318e+00 24 1.21856867e+00 -7.23881227e-01 -8.25967643e-01 25 1.35891146e+00 2.05871231e+00 1.63093207e+00 26 -2.35927392e+00 -9.29478125e-01 2.01428724e+00 27 1.52299607e+00 -3.06704454e-01 -2.19385803e+00 28 1.04316187e+00 -1.72108327e+00 -2.93051623e+00 29 -2.81160584e+00 -1.38202173e+00 2.38094618e+00 30 7.20190387e-01 -3.41765861e+00 3.98458843e+00 31 -1.43980614e+00 3.80721617e+00 -3.67676789e+00 32 5.64133659e-01 -3.00597617e-01 -4.19737868e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = -6.197408279956531 Forces: 1 1.64663646e-01 -1.88989834e-02 2.36242436e-02 2 1.05291644e+00 -4.43352355e-01 7.81407156e-01 3 1.78371694e+00 6.08487324e-01 -1.43534777e+00 4 -1.11876419e-01 -5.09184245e-01 1.59186777e-01 5 -1.00082908e+00 1.17148997e+00 3.02066552e+00 6 -1.13765570e+00 1.52465045e+00 4.73448850e-01 7 -1.09353414e+00 2.56408842e-01 -6.27497447e-01 8 -7.21094510e-01 -1.34271347e+00 -1.92583522e+00 9 6.63892759e-01 1.91441795e+00 8.75927187e-01 10 -2.41629404e+00 -1.26926002e+00 1.64512658e+00 11 1.90654726e-01 -1.19287539e-01 -4.94173851e-01 12 1.74658807e+00 -6.03860483e-01 -2.54149497e+00 13 2.78400549e+00 -1.54062330e+00 2.28240272e+00 14 5.64398456e-02 8.56948291e-02 -4.81482445e-02 15 -1.95182811e+00 -2.53730133e-01 -2.71126046e+00 16 1.59084510e-01 7.29251891e-02 2.05361113e-01 17 -8.75040003e-02 4.30374219e-01 -1.40787788e-01 18 1.08807146e+00 1.04254750e+00 6.21536691e-01 19 5.03106021e-01 5.50823776e-01 -5.33671334e-01 20 3.38512523e-01 5.00438767e-01 -5.61506542e-01 21 -5.36811954e-01 9.68125962e-02 3.44100628e-01 22 -3.54640461e-01 -1.15998649e+00 2.03099310e+00 23 -9.36860233e-01 1.92132215e+00 -1.40796318e+00 24 1.21856867e+00 -7.23881227e-01 -8.25967643e-01 25 1.35891146e+00 2.05871231e+00 1.63093207e+00 26 -2.35927392e+00 -9.29478125e-01 2.01428724e+00 27 1.52299607e+00 -3.06704454e-01 -2.19385803e+00 28 1.04316187e+00 -1.72108327e+00 -2.93051623e+00 29 -2.81160584e+00 -1.38202173e+00 2.38094618e+00 30 7.20190387e-01 -3.41765861e+00 3.98458843e+00 31 -1.43980614e+00 3.80721617e+00 -3.67676789e+00 32 5.64133659e-01 -3.00597617e-01 -4.19737868e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5.6773593501159825 Forces: 1 -1.56702067e+00 -3.64378817e-01 7.18392271e-01 2 1.68658881e+00 1.23307296e+00 -1.46185431e+00 3 1.07755359e+01 -6.98947073e-01 7.73540534e+00 4 -2.20159120e+00 -2.74882498e+00 -9.75687365e-01 5 2.81959999e-01 -6.70344371e-01 -9.10714123e-01 6 2.42947864e-01 -1.98781202e+00 -2.47787467e+00 7 1.41460917e+00 -1.12469821e+00 -1.38538764e-01 8 2.71950610e+00 -1.08899006e+00 2.88278834e+00 9 5.53750104e-01 2.62121434e+00 -1.46734700e+00 10 -1.41083449e+00 -1.10291623e+00 -8.07666587e-01 11 2.85585475e+00 2.66001281e+00 5.75207315e+00 12 1.78875557e+00 2.39954256e+00 3.06629736e+00 13 -3.15452451e-01 -5.14749742e-01 -1.55749951e+00 14 -6.07684640e-01 -4.37276346e+00 4.07366981e+00 15 6.65889713e+00 1.07925370e+01 -2.43153573e+00 16 -1.42602250e+00 3.27118683e+00 2.54771148e-01 17 -4.71723088e-01 -8.44817326e-01 -1.12582195e-01 18 5.01868984e+00 6.18986585e+00 8.12580372e+00 19 9.22487352e-01 2.38478626e-01 -1.14278367e-01 20 -6.29493033e+00 6.32316954e+00 -7.59668099e+00 21 -1.20164375e+01 -1.90061228e+00 -7.00614880e+00 22 -3.30596659e+00 -2.46383154e+00 -1.73047229e+00 23 -2.20961652e+00 1.88996407e+00 1.30360301e-01 24 4.16918251e+00 -3.59029505e+00 1.32744871e+00 25 -2.55914903e+00 -5.92167591e+00 8.95671693e+00 26 -4.75027538e+00 -1.59963338e+00 -7.86410147e+00 27 9.03877964e-01 -7.93442480e+00 -7.78255293e+00 28 -4.02409447e-01 7.47298349e-01 7.47636611e-01 29 -1.31606169e+00 1.93314988e+00 1.24311312e+00 30 -5.50350900e-01 -2.42336689e+00 -4.79706606e+00 31 -5.92701115e-01 2.44881864e+00 2.46088204e+00 32 2.00558450e+00 -1.39522932e+00 1.75724230e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 5.6773593501159825 Forces: 1 -1.56702067e+00 -3.64378817e-01 7.18392271e-01 2 1.68658881e+00 1.23307296e+00 -1.46185431e+00 3 1.07755359e+01 -6.98947073e-01 7.73540534e+00 4 -2.20159120e+00 -2.74882498e+00 -9.75687365e-01 5 2.81959999e-01 -6.70344371e-01 -9.10714123e-01 6 2.42947864e-01 -1.98781202e+00 -2.47787467e+00 7 1.41460917e+00 -1.12469821e+00 -1.38538764e-01 8 2.71950610e+00 -1.08899006e+00 2.88278834e+00 9 5.53750104e-01 2.62121434e+00 -1.46734700e+00 10 -1.41083449e+00 -1.10291623e+00 -8.07666587e-01 11 2.85585475e+00 2.66001281e+00 5.75207315e+00 12 1.78875557e+00 2.39954256e+00 3.06629736e+00 13 -3.15452451e-01 -5.14749742e-01 -1.55749951e+00 14 -6.07684640e-01 -4.37276346e+00 4.07366981e+00 15 6.65889713e+00 1.07925370e+01 -2.43153573e+00 16 -1.42602250e+00 3.27118683e+00 2.54771148e-01 17 -4.71723088e-01 -8.44817326e-01 -1.12582195e-01 18 5.01868984e+00 6.18986585e+00 8.12580372e+00 19 9.22487352e-01 2.38478626e-01 -1.14278367e-01 20 -6.29493033e+00 6.32316954e+00 -7.59668099e+00 21 -1.20164375e+01 -1.90061228e+00 -7.00614880e+00 22 -3.30596659e+00 -2.46383154e+00 -1.73047229e+00 23 -2.20961652e+00 1.88996407e+00 1.30360301e-01 24 4.16918251e+00 -3.59029505e+00 1.32744871e+00 25 -2.55914903e+00 -5.92167591e+00 8.95671693e+00 26 -4.75027538e+00 -1.59963338e+00 -7.86410147e+00 27 9.03877964e-01 -7.93442480e+00 -7.78255293e+00 28 -4.02409447e-01 7.47298349e-01 7.47636611e-01 29 -1.31606169e+00 1.93314988e+00 1.24311312e+00 30 -5.50350900e-01 -2.42336689e+00 -4.79706606e+00 31 -5.92701115e-01 2.44881864e+00 2.46088204e+00 32 2.00558450e+00 -1.39522932e+00 1.75724230e+00 MONOATOMIC STRUCTURE (pbc=False)-- Species = P (Configuration in file "config-F-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 111.18379475524458 Forces: 1 -1.31836691e+00 -9.77540142e-01 4.31466196e-01 2 -8.53392971e+00 2.75596075e+00 -7.04619836e+00 3 2.43855371e+00 -1.08249677e+01 -3.14976037e+01 4 -2.22758576e+01 2.10275182e+00 -2.36507007e+01 5 -4.55945640e+01 -4.83501752e+01 2.39336699e+01 6 5.27615376e+01 3.64852697e+01 -1.52379290e+01 7 -2.82584454e+00 -2.33713020e+00 -2.91050053e+00 8 -1.08378704e-01 1.75757498e+00 -9.34827419e-01 9 -4.38736995e+00 2.61630770e+00 -2.69264474e+00 10 -1.59001657e-01 2.29752908e+00 -2.70954366e+00 11 1.57875488e+00 6.18594452e+00 -4.03896834e+00 12 -1.97298303e+00 -9.09862292e-01 -1.84631672e+00 13 -5.45963574e-01 3.46471378e+00 -7.66411793e+00 14 1.72189635e+00 8.93338264e-01 -3.79740784e-01 15 7.90153004e+00 5.74904728e+00 -2.40136976e+00 16 -6.54521094e+00 7.50180548e-01 -1.29225035e+01 17 -1.25143185e+01 -8.83608487e+00 6.37443568e+00 18 2.03824806e+01 9.13201694e+00 2.36447003e+01 19 -5.64886606e+00 -4.82675798e+00 2.09481285e+01 20 -1.10285131e+00 -1.41523617e+00 2.88874832e+00 21 1.60032192e+01 -6.91715269e+00 6.86138252e-01 22 1.54053799e+01 -6.29438943e+00 -3.99051140e-01 23 3.01959985e+00 -2.63794083e+00 -2.84818451e-01 24 -1.13452931e+01 -1.18629594e+01 1.08220802e+01 25 -1.35996624e+01 -4.85025947e+00 -1.74424956e+00 26 -7.69722659e+00 1.84288661e+01 -9.60766358e+00 27 -8.37651470e+00 -1.71988395e+01 2.04864365e+01 28 8.75863170e-01 6.59743080e+00 2.98154086e+00 29 -1.39643399e+01 2.68082833e+00 -2.05783809e+01 30 1.30431206e+01 6.96576880e+00 9.84099122e+00 31 2.41230326e+01 6.61797766e+00 1.77877247e+01 32 9.26157474e+00 1.27577887e+01 7.72106815e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = P (Configuration in file "config-T-P.xyz") ----------------------------------------------------------------------------------------------------- Energy = 111.18379475524458 Forces: 1 -1.31836691e+00 -9.77540142e-01 4.31466196e-01 2 -8.53392971e+00 2.75596075e+00 -7.04619836e+00 3 2.43855371e+00 -1.08249677e+01 -3.14976037e+01 4 -2.22758576e+01 2.10275182e+00 -2.36507007e+01 5 -4.55945640e+01 -4.83501752e+01 2.39336699e+01 6 5.27615376e+01 3.64852697e+01 -1.52379290e+01 7 -2.82584454e+00 -2.33713020e+00 -2.91050053e+00 8 -1.08378704e-01 1.75757498e+00 -9.34827419e-01 9 -4.38736995e+00 2.61630770e+00 -2.69264474e+00 10 -1.59001657e-01 2.29752908e+00 -2.70954366e+00 11 1.57875488e+00 6.18594452e+00 -4.03896834e+00 12 -1.97298303e+00 -9.09862292e-01 -1.84631672e+00 13 -5.45963574e-01 3.46471378e+00 -7.66411793e+00 14 1.72189635e+00 8.93338264e-01 -3.79740784e-01 15 7.90153004e+00 5.74904728e+00 -2.40136976e+00 16 -6.54521094e+00 7.50180548e-01 -1.29225035e+01 17 -1.25143185e+01 -8.83608487e+00 6.37443568e+00 18 2.03824806e+01 9.13201694e+00 2.36447003e+01 19 -5.64886606e+00 -4.82675798e+00 2.09481285e+01 20 -1.10285131e+00 -1.41523617e+00 2.88874832e+00 21 1.60032192e+01 -6.91715269e+00 6.86138252e-01 22 1.54053799e+01 -6.29438943e+00 -3.99051140e-01 23 3.01959985e+00 -2.63794083e+00 -2.84818451e-01 24 -1.13452931e+01 -1.18629594e+01 1.08220802e+01 25 -1.35996624e+01 -4.85025947e+00 -1.74424956e+00 26 -7.69722659e+00 1.84288661e+01 -9.60766358e+00 27 -8.37651470e+00 -1.71988395e+01 2.04864365e+01 28 8.75863170e-01 6.59743080e+00 2.98154086e+00 29 -1.39643399e+01 2.68082833e+00 -2.05783809e+01 30 1.30431206e+01 6.96576880e+00 9.84099122e+00 31 2.41230326e+01 6.61797766e+00 1.77877247e+01 32 9.26157474e+00 1.27577887e+01 7.72106815e+00 MIXED STRUCTURE (pbc=False)-- Species = C H O P (Configuration in file "config-F-CHOP.xyz") ----------------------------------------------------------------------------------------------------- Energy = -32.73086418090726 Forces: 1 -7.16299100e-02 -3.10006999e+00 2.15593524e+00 2 -6.74026574e-01 2.04541077e+00 3.96057319e-01 3 -8.47971942e+00 1.27533048e+00 -1.04826709e+01 4 -6.77410970e-02 -7.59834026e-01 2.27358959e+00 5 -1.26972723e+01 -5.48732588e+00 -1.22714714e+01 6 3.79154949e+00 1.35092252e+01 -7.71379644e+00 7 1.49317302e+01 -1.11693521e+01 1.70894556e+01 8 -5.50577810e-02 1.94984035e+00 1.53610020e+00 9 -1.21666074e+01 -9.78016244e+00 -7.85438969e+00 10 8.73974218e+00 4.34135773e+00 -3.02556056e+00 11 7.38414641e+00 9.38166848e+00 -6.17815792e+00 12 -2.87774384e+01 -5.66664978e-01 3.25740672e+00 13 2.65034458e+00 -3.25798311e+00 -1.34950982e+00 14 1.06032638e-01 -4.76870716e+00 5.01187806e+00 15 -1.74626945e+00 -1.17903900e+00 -5.11831773e+00 16 5.03781247e+00 -2.12236974e+00 3.02486801e+00 17 -1.69291989e+00 6.39281634e-02 -4.14646894e-01 18 7.35838419e-01 -1.09135621e+00 -5.05041333e-01 19 -1.13032287e+01 -6.64187344e-02 1.02638164e+01 20 2.30860414e+00 -1.16361133e+00 -1.98902957e+00 21 8.98673197e+00 4.80675655e+00 -2.94029957e+00 22 -2.29385492e+00 -3.79328442e-01 3.00696919e+00 23 3.37736732e+00 7.68027782e+00 1.88533740e+00 24 6.84975467e+00 -1.90360719e+00 -2.01783311e+00 25 -2.68152594e+01 -3.17248673e+01 1.30398338e+01 26 4.61099557e+01 3.69040041e+01 6.46738582e+00 27 -1.97498893e+00 1.95432384e+00 -3.24987609e+00 28 -3.03721646e-02 -3.25515201e+00 -6.25903556e+00 29 2.20465282e+00 5.04243852e-01 -2.60672965e+00 30 -7.82291098e+00 -7.87550473e+00 2.28045288e+01 31 -8.05146071e+00 9.34496410e+00 -9.66242665e+00 32 1.15064950e+01 -4.10997707e+00 -8.57436925e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3070== Memcheck, a memory error detector ==3070== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3070== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==3070== Command: python runner2.py Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==3070== ==3070== Conditional jump or move depends on uninitialised value(s) ==3070== at 0x4FCDDB7: __wcsnlen_avx2 (strlen-avx2.S:264) ==3070== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==3070== by 0x4E81C40: wcstombs (wcstombs.c:34) ==3070== by 0x5471CF: ??? (in /usr/bin/python3.6) ==3070== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==3070== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==3070== by 0x5515C0: ??? (in /usr/bin/python3.6) ==3070== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3070== by 0x50A432: ??? (in /usr/bin/python3.6) ==3070== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3070== by 0x5095C7: ??? (in /usr/bin/python3.6) ==3070== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==3070== ==3070== Conditional jump or move depends on uninitialised value(s) ==3070== at 0x4E654E8: internal_utf8_loop (loop.c:298) ==3070== by 0x4E654E8: __gconv_transform_internal_utf8 (skeleton.c:609) ==3070== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==3070== by 0x4E81C40: wcstombs (wcstombs.c:34) ==3070== by 0x5471CF: ??? (in /usr/bin/python3.6) ==3070== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==3070== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==3070== by 0x5515C0: ??? (in /usr/bin/python3.6) ==3070== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3070== by 0x50A432: ??? (in /usr/bin/python3.6) ==3070== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3070== by 0x5095C7: ??? (in /usr/bin/python3.6) ==3070== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==3070== ==3070== Conditional jump or move depends on uninitialised value(s) ==3070== at 0x4E654F1: internal_utf8_loop (loop.c:303) ==3070== by 0x4E654F1: __gconv_transform_internal_utf8 (skeleton.c:609) ==3070== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==3070== by 0x4E81C40: wcstombs (wcstombs.c:34) ==3070== by 0x5471CF: ??? (in /usr/bin/python3.6) ==3070== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==3070== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==3070== by 0x5515C0: ??? (in /usr/bin/python3.6) ==3070== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3070== by 0x50A432: ??? (in /usr/bin/python3.6) ==3070== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3070== by 0x5095C7: ??? (in /usr/bin/python3.6) ==3070== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==3070== ==3070== Conditional jump or move depends on uninitialised value(s) ==3070== at 0x4E65538: internal_utf8_loop (loop.c:298) ==3070== by 0x4E65538: __gconv_transform_internal_utf8 (skeleton.c:609) ==3070== by 0x4EFBCD4: wcsrtombs (wcsrtombs.c:110) ==3070== by 0x4E81C40: wcstombs (wcstombs.c:34) ==3070== by 0x5471CF: ??? (in /usr/bin/python3.6) ==3070== by 0x6330AD: _Py_stat (in /usr/bin/python3.6) ==3070== by 0x5B9C10: ??? (in /usr/bin/python3.6) ==3070== by 0x5515C0: ??? (in /usr/bin/python3.6) ==3070== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3070== by 0x50A432: ??? (in /usr/bin/python3.6) ==3070== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3070== by 0x5095C7: ??? (in /usr/bin/python3.6) ==3070== by 0x50A2FC: ??? (in /usr/bin/python3.6) ==3070== ==3070== Conditional jump or move depends on uninitialised value(s) ==3070== at 0x4FCDC2C: __wcsnlen_avx2 (strlen-avx2.S:106) ==3070== by 0x4EFBCA1: wcsrtombs (wcsrtombs.c:104) ==3070== by 0x4E81C40: wcstombs (wcstombs.c:34) ==3070== by 0x5471CF: ??? (in /usr/bin/python3.6) ==3070== by 0x5474B0: PyUnicode_FSConverter (in /usr/bin/python3.6) ==3070== by 0x4C4D46: ??? (in /usr/bin/python3.6) ==3070== by 0x4F7E48: ??? (in /usr/bin/python3.6) ==3070== by 0x4FB843: ??? (in /usr/bin/python3.6) ==3070== by 0x4FC3D4: _PyArg_ParseStack_SizeT (in /usr/bin/python3.6) ==3070== by 0x4C6448: ??? (in /usr/bin/python3.6) ==3070== by 0x50A259: ??? (in /usr/bin/python3.6) ==3070== by 0x50BEB3: _PyEval_EvalFrameDefault (in /usr/bin/python3.6) ==3070== ==3169== Warning: invalid file descriptor 1048564 in syscall close() ==3169== Warning: invalid file descriptor 1048565 in syscall close() ==3169== Warning: invalid file descriptor 1048566 in syscall close() ==3169== Warning: invalid file descriptor 1048567 in syscall close() ==3169== Use --log-fd= to select an alternative log fd. ==3169== Warning: invalid file descriptor 1048568 in syscall close() ==3169== Warning: invalid file descriptor 1048569 in syscall close() ==3169== Warning: invalid file descriptor 1048570 in syscall close() ==3070== Conditional jump or move depends on uninitialised value(s) ==3070== at 0x62804375: opal_value_unload (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libopen-pal.so.20.10.1) ==3070== by 0x22D8797A: ompi_proc_complete_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.20.10.1) ==3070== by 0x22D8B8A4: ompi_mpi_init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.20.10.1) ==3070== by 0x22DAC2AA: PMPI_Init (in /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi.so.20.10.1) ==3070== by 0x9514F58: lammps_mpi_init (in /usr/local/lib/liblammps.so.0) ==3070== by 0x9514FAC: lammps_open (in /usr/local/lib/liblammps.so.0) ==3070== by 0x56B7CDAD: ffi_call_unix64 (in /usr/lib/x86_64-linux-gnu/libffi.so.6.0.4) ==3070== by 0x56B7C71E: ffi_call (in /usr/lib/x86_64-linux-gnu/libffi.so.6.0.4) ==3070== by 0x569635C3: _ctypes_callproc (in /usr/lib/python3.6/lib-dynload/_ctypes.cpython-36m-x86_64-linux-gnu.so) ==3070== by 0x56963D53: ??? (in /usr/lib/python3.6/lib-dynload/_ctypes.cpython-36m-x86_64-linux-gnu.so) ==3070== by 0x5A9DAB: _PyObject_FastCallKeywords (in /usr/bin/python3.6) ==3070== by 0x50A432: ??? (in /usr/bin/python3.6) ==3070== ==3070== ==3070== HEAP SUMMARY: ==3070== in use at exit: 6,678,465 bytes in 12,953 blocks ==3070== total heap usage: 245,053 allocs, 232,100 frees, 352,870,274 bytes allocated ==3070== ==3070== LEAK SUMMARY: ==3070== definitely lost: 33,857 bytes in 93 blocks ==3070== indirectly lost: 781,735 bytes in 1,289 blocks ==3070== possibly lost: 158,696 bytes in 106 blocks ==3070== still reachable: 5,704,177 bytes in 11,465 blocks ==3070== suppressed: 0 bytes in 0 blocks ==3070== Rerun with --leak-check=full to see details of leaked memory ==3070== ==3070== For counts of detected and suppressed errors, rerun with: -v ==3070== Use --track-origins=yes to see where uninitialised values come from ==3070== ERROR SUMMARY: 6673 errors from 6 contexts (suppressed: 15071 from 852) ================================================================================ 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" (Search for the word "lost" in the file to identify memory leaks.) Grade: F Comment: Memory leak detected.