:-) GROMACS - gmx mdrun, 2020.4 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2020.4 Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/aretaon/data/lysozyme_testing Process ID: 37919 Command line: gmx mdrun -ntmpi 1 -ntomp 16 -deffnm md_0_1 GROMACS version: 2020.4 Verified release checksum is 79c2857291b034542c26e90512b92fd4b184a1c9d6fa59c55f2e24ccf14e7281 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: CUDA SIMD instructions: AVX2_256 FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 9.3.0 C compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 9.3.0 C++ compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Mon_Oct_12_20:09:46_PDT_2020;Cuda compilation tools, release 11.1, V11.1.105;Build cuda_11.1.TC455_06.29190527_0 CUDA compiler flags:-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-Wno-deprecated-gpu-targets;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA driver: 11.20 CUDA runtime: 11.10 Running on 1 node with total 8 cores, 16 logical cores, 1 compatible GPU Hardware detected: CPU info: Vendor: AMD Brand: AMD Ryzen 7 3700X 8-Core Processor Family: 23 Model: 113 Stepping: 0 Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 8] [ 1 9] [ 2 10] [ 3 11] [ 4 12] [ 5 13] [ 6 14] [ 7 15] GPU info: Number of GPUs detected: 1 #0: NVIDIA GeForce RTX 3080, compute cap.: 8.6, ECC: no, stat: compatible ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.4054979 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 500000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 369642932 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 5000 nstcalcenergy = 100 nstenergy = 5000 nstxout-compressed = 5000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.16 fourier-nx = 44 fourier-ny = 44 fourier-nz = 44 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Parrinello-Rahman pcoupltype = Isotropic nstpcouple = 10 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 grpopts: nrdf: 4920.79 63837.2 ref-t: 300 300 tau-t: 0.1 0.1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1 to 1.167 1 GPU selected for this run. Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node: PP:0,PME:0 PP tasks will do (non-perturbed) short-ranged interactions on the GPU PP task will update and constrain coordinates on the CPU PME tasks will do all aspects on the GPU Using 1 MPI thread Non-default thread affinity set, disabling internal thread affinity Using 16 OpenMP threads System total charge: -0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05 Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073 Generated table with 1083 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1083 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1083 data points for 1-4 LJ12. Tabscale = 500 points/nm Using GPU 8x8 nonbonded short-range kernels Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning: outer list: updated every 100 steps, buffer 0.167 nm, rlist 1.167 nm inner list: updated every 10 steps, buffer 0.002 nm, rlist 1.002 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.319 nm, rlist 1.319 nm inner list: updated every 10 steps, buffer 0.043 nm, rlist 1.043 nm Using geometric Lennard-Jones combination rule Long Range LJ corr.: 3.1923e-04 Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 959 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 33876 Atoms Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest Started mdrun on rank 0 Tue Mar 2 16:55:47 2021 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42786e+03 3.61911e+03 2.48264e+02 1.83166e+03 2.69897e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.82275e+03 9.46277e+04 -4.57012e+03 -6.35748e+05 2.90735e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25135e+05 8.48559e+04 -4.40279e+05 -4.40259e+05 2.96862e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26545e+02 2.44548e+02 2.73778e-06 Step Time 5000 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40028e+03 3.70352e+03 2.37474e+02 1.82871e+03 2.63543e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.80185e+03 9.28018e+04 -4.55896e+03 -6.34440e+05 2.91423e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25676e+05 8.51035e+04 -4.40572e+05 -4.40286e+05 2.97728e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25440e+02 -9.40289e+01 2.81932e-06 step 9800: timed with pme grid 44 44 44, coulomb cutoff 1.000: 171.5 M-cycles step 10000: timed with pme grid 40 40 40, coulomb cutoff 1.086: 183.7 M-cycles Step Time 10000 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.52030e+03 3.78287e+03 2.45668e+02 1.76633e+03 2.70140e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.80627e+03 9.26908e+04 -4.54416e+03 -6.31822e+05 1.62221e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24230e+05 8.58586e+04 -4.38372e+05 -4.40247e+05 3.00370e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23981e+02 -1.87999e+02 2.63876e-06 step 10200: timed with pme grid 36 36 36, coulomb cutoff 1.206: 183.7 M-cycles step 10400: timed with pme grid 32 32 32, coulomb cutoff 1.357: 236.1 M-cycles step 10600: timed with pme grid 36 36 36, coulomb cutoff 1.206: 195.7 M-cycles step 10800: timed with pme grid 40 40 40, coulomb cutoff 1.086: 173.5 M-cycles step 11000: timed with pme grid 42 42 42, coulomb cutoff 1.034: 182.7 M-cycles step 11200: timed with pme grid 44 44 44, coulomb cutoff 1.000: 183.1 M-cycles step 11400: timed with pme grid 36 36 36, coulomb cutoff 1.206: 312.4 M-cycles step 11600: timed with pme grid 40 40 40, coulomb cutoff 1.086: 182.3 M-cycles step 11800: timed with pme grid 42 42 42, coulomb cutoff 1.034: 166.4 M-cycles step 12000: timed with pme grid 44 44 44, coulomb cutoff 1.000: 184.7 M-cycles step 12200: timed with pme grid 36 36 36, coulomb cutoff 1.206: 201.2 M-cycles step 12400: timed with pme grid 40 40 40, coulomb cutoff 1.086: 181.3 M-cycles step 12600: timed with pme grid 42 42 42, coulomb cutoff 1.034: 198.5 M-cycles step 12800: timed with pme grid 44 44 44, coulomb cutoff 1.000: 185.8 M-cycles optimal pme grid 42 42 42, coulomb cutoff 1.034 Step Time 15000 30.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48354e+03 3.74030e+03 2.72559e+02 1.85377e+03 2.66007e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79663e+03 9.37781e+04 -4.56623e+03 -6.34641e+05 2.49754e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25125e+05 8.52534e+04 -4.39871e+05 -4.40214e+05 2.98253e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26159e+02 3.89837e+01 2.69552e-06 Step Time 20000 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.31355e+03 3.91087e+03 2.62276e+02 1.85258e+03 2.60464e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.72232e+03 9.44682e+04 -4.56362e+03 -6.36424e+05 2.66002e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26194e+05 8.57104e+04 -4.40483e+05 -4.40197e+05 2.99852e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25901e+02 2.04408e+02 3.05119e-06 Step Time 25000 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43853e+03 3.88747e+03 2.68561e+02 1.82915e+03 2.71126e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.73600e+03 9.40410e+04 -4.55055e+03 -6.34146e+05 2.53112e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24253e+05 8.61349e+04 -4.38118e+05 -4.40196e+05 3.01337e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24611e+02 2.44699e+02 2.77321e-06 Step Time 30000 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41274e+03 3.78931e+03 2.46731e+02 1.78978e+03 2.67252e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79183e+03 9.32420e+04 -4.54987e+03 -6.33676e+05 2.66159e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24619e+05 8.48687e+04 -4.39751e+05 -4.40177e+05 2.96907e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24544e+02 -8.90205e+01 2.62362e-06 Step Time 35000 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.44112e+03 3.81376e+03 2.73093e+02 1.80760e+03 2.63974e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.73726e+03 9.45714e+04 -4.54195e+03 -6.35763e+05 2.63912e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25382e+05 8.56244e+04 -4.39758e+05 -4.40139e+05 2.99550e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23763e+02 3.85833e+01 2.82611e-06 Step Time 40000 80.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.55896e+03 3.73257e+03 3.15404e+02 1.84844e+03 2.63170e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.73259e+03 9.20901e+04 -4.53313e+03 -6.32276e+05 2.62445e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24275e+05 8.63310e+04 -4.37944e+05 -4.40146e+05 3.02023e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.22896e+02 -2.37154e+02 3.10541e-06 Step Time 45000 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.45701e+03 3.63598e+03 2.17549e+02 1.70701e+03 2.70581e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79649e+03 9.44461e+04 -4.57338e+03 -6.35147e+05 2.61424e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25140e+05 8.46192e+04 -4.40521e+05 -4.40119e+05 2.96034e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26867e+02 1.87616e+02 2.90775e-06 Step Time 50000 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42888e+03 3.83224e+03 2.81562e+02 1.77284e+03 2.63577e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.86393e+03 9.24418e+04 -4.56203e+03 -6.32412e+05 2.61251e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24104e+05 8.63831e+04 -4.37721e+05 -4.40120e+05 3.02205e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25744e+02 -1.55835e+02 2.91519e-06 Step Time 55000 110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41166e+03 3.65425e+03 2.36193e+02 1.66659e+03 2.66970e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.77559e+03 9.54449e+04 -4.57023e+03 -6.36169e+05 2.53180e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25349e+05 8.57236e+04 -4.39625e+05 -4.40105e+05 2.99897e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26555e+02 2.63424e+02 3.13939e-06 Step Time 60000 120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.46852e+03 3.69398e+03 2.59830e+02 1.76046e+03 2.66704e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.89502e+03 9.44232e+04 -4.54650e+03 -6.35602e+05 2.63332e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25347e+05 8.59276e+04 -4.39419e+05 -4.40082e+05 3.00611e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24211e+02 1.25842e+02 3.05714e-06 Step Time 65000 130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.55558e+03 3.74247e+03 2.09961e+02 1.77632e+03 2.66327e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.68617e+03 9.30264e+04 -4.56669e+03 -6.33260e+05 2.57772e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24589e+05 8.51163e+04 -4.39472e+05 -4.40052e+05 2.97773e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26205e+02 2.06548e+01 2.93357e-06 Step Time 70000 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42865e+03 3.67703e+03 2.43901e+02 1.79473e+03 2.62599e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.64976e+03 9.29287e+04 -4.56032e+03 -6.34000e+05 2.47753e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25734e+05 8.50704e+04 -4.40664e+05 -4.40030e+05 2.97612e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25575e+02 -9.28972e+01 2.70381e-06 Step Time 75000 150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42934e+03 3.88514e+03 2.30674e+02 1.73433e+03 2.69893e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76921e+03 9.40967e+04 -4.55815e+03 -6.35265e+05 2.61194e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25367e+05 8.54987e+04 -4.39868e+05 -4.39973e+05 2.99111e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25360e+02 1.18575e+02 2.79722e-06 Step Time 80000 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.51050e+03 3.68151e+03 2.32301e+02 1.72028e+03 2.60664e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.74320e+03 9.52021e+04 -4.55663e+03 -6.37078e+05 2.57267e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26366e+05 8.53300e+04 -4.41036e+05 -4.39977e+05 2.98521e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25210e+02 1.06921e+02 2.54267e-06 Step Time 85000 170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.44512e+03 3.76869e+03 2.43039e+02 1.66793e+03 2.63928e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.75136e+03 9.38828e+04 -4.55774e+03 -6.34742e+05 2.53214e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25370e+05 8.60876e+04 -4.39282e+05 -4.39972e+05 3.01171e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25320e+02 5.44534e+01 3.25312e-06 Step Time 90000 180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41148e+03 3.71591e+03 2.72503e+02 1.70261e+03 2.66168e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.83440e+03 9.45560e+04 -4.56014e+03 -6.35329e+05 2.65600e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25079e+05 8.55530e+04 -4.39526e+05 -4.39935e+05 2.99301e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25557e+02 2.24514e+02 3.15543e-06 Step Time 95000 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48036e+03 3.86795e+03 2.74110e+02 1.61085e+03 2.64931e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.78513e+03 9.35741e+04 -4.55845e+03 -6.34713e+05 2.61316e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25417e+05 8.55710e+04 -4.39846e+05 -4.39922e+05 2.99364e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25390e+02 -3.00987e+01 3.20043e-06 Step Time 100000 200.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.46055e+03 3.88466e+03 2.45409e+02 1.80710e+03 2.57478e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.81913e+03 9.34791e+04 -4.56973e+03 -6.34640e+05 2.56250e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25377e+05 8.61617e+04 -4.39215e+05 -4.39883e+05 3.01430e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26505e+02 -1.99247e+02 2.95896e-06 Step Time 105000 210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.46749e+03 3.74285e+03 2.48532e+02 1.73426e+03 2.68795e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.73996e+03 9.55559e+04 -4.55189e+03 -6.36502e+05 2.55295e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25324e+05 8.53113e+04 -4.40012e+05 -4.39872e+05 2.98455e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24742e+02 3.17609e+02 2.72665e-06 Step Time 110000 220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.51473e+03 3.64080e+03 2.16421e+02 1.79984e+03 2.52918e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.64669e+03 9.33405e+04 -4.56785e+03 -6.34525e+05 2.50253e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25902e+05 8.62759e+04 -4.39627e+05 -4.39873e+05 3.01830e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26319e+02 -1.63034e+02 2.99648e-06 Step Time 115000 230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43761e+03 3.87176e+03 2.47601e+02 1.79959e+03 2.58765e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.83887e+03 9.33820e+04 -4.55596e+03 -6.34059e+05 2.60954e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24840e+05 8.65419e+04 -4.38298e+05 -4.39852e+05 3.02760e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25144e+02 -5.19340e+01 2.76604e-06 Step Time 120000 240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.37499e+03 3.68500e+03 2.67059e+02 1.82697e+03 2.70195e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76980e+03 9.47776e+04 -4.58274e+03 -6.35606e+05 2.63837e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25147e+05 8.58968e+04 -4.39251e+05 -4.39810e+05 3.00503e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.27796e+02 2.93338e+02 2.64917e-06 Step Time 125000 250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.45949e+03 3.66166e+03 2.42833e+02 1.69883e+03 2.62772e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.85811e+03 9.35802e+04 -4.56390e+03 -6.35830e+05 2.60531e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26660e+05 8.58238e+04 -4.40836e+05 -4.39804e+05 3.00248e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25928e+02 -1.13238e+02 2.70353e-06 Step Time 130000 260.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40057e+03 3.74069e+03 2.12550e+02 1.81085e+03 2.68630e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.78596e+03 9.33876e+04 -4.55755e+03 -6.33693e+05 2.58483e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24641e+05 8.53044e+04 -4.39337e+05 -4.39773e+05 2.98431e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25301e+02 5.50507e+01 2.80932e-06 Step Time 135000 270.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.50291e+03 3.63595e+03 2.57788e+02 1.64849e+03 2.65483e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.81645e+03 9.30880e+04 -4.56488e+03 -6.32750e+05 2.49793e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24212e+05 8.57711e+04 -4.38441e+05 -4.39744e+05 3.00064e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26025e+02 -1.92224e+02 2.80280e-06 Step Time 140000 280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.53944e+03 3.85659e+03 2.59475e+02 1.71878e+03 2.68672e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.72414e+03 9.27524e+04 -4.56649e+03 -6.31972e+05 2.66631e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23335e+05 8.61476e+04 -4.37187e+05 -4.39704e+05 3.01381e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26185e+02 8.82317e+01 2.88850e-06 Step Time 145000 290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.51631e+03 3.80039e+03 2.83518e+02 1.81483e+03 2.71469e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.71360e+03 9.35096e+04 -4.55775e+03 -6.34894e+05 2.58909e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25510e+05 8.67437e+04 -4.38766e+05 -4.39696e+05 3.03466e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25321e+02 7.35336e+01 3.04757e-06 Step Time 150000 300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.52623e+03 3.85018e+03 2.14580e+02 1.66705e+03 2.65826e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.74811e+03 9.29687e+04 -4.57323e+03 -6.33184e+05 2.62056e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24503e+05 8.57618e+04 -4.38741e+05 -4.39668e+05 3.00031e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26852e+02 -2.58465e+01 2.86088e-06 Step Time 155000 310.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.56173e+03 3.88738e+03 2.72574e+02 1.80709e+03 2.65094e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.74106e+03 9.35202e+04 -4.56412e+03 -6.34574e+05 2.63154e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25066e+05 8.60495e+04 -4.39016e+05 -4.39665e+05 3.01038e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25950e+02 7.47133e+01 2.72193e-06 Step Time 160000 320.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.59598e+03 3.75175e+03 2.12833e+02 1.79823e+03 2.65996e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.80714e+03 9.42521e+04 -4.56258e+03 -6.34736e+05 2.59949e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24621e+05 8.58975e+04 -4.38723e+05 -4.39632e+05 3.00506e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25798e+02 3.67242e+01 2.85738e-06 Step Time 165000 330.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40292e+03 3.75612e+03 2.74137e+02 1.74563e+03 2.64539e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.73647e+03 9.20100e+04 -4.55693e+03 -6.32098e+05 2.63486e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24450e+05 8.53654e+04 -4.39084e+05 -4.39620e+05 2.98644e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25240e+02 -1.78391e+02 2.76608e-06 Step Time 170000 340.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.54870e+03 3.63278e+03 2.71616e+02 1.82438e+03 2.71436e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.84154e+03 9.29251e+04 -4.54644e+03 -6.33402e+05 2.63521e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24554e+05 8.58308e+04 -4.38724e+05 -4.39602e+05 3.00272e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24206e+02 -1.88171e+02 2.88819e-06 Step Time 175000 350.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.38611e+03 3.90570e+03 2.28891e+02 1.65495e+03 2.70148e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.81361e+03 9.28201e+04 -4.53926e+03 -6.32614e+05 2.66759e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23974e+05 8.57396e+04 -4.38235e+05 -4.39572e+05 2.99954e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23499e+02 -1.40264e+02 3.09573e-06 Step Time 180000 360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47938e+03 3.65272e+03 2.51164e+02 1.74874e+03 2.73436e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.81776e+03 9.32351e+04 -4.55962e+03 -6.34963e+05 2.65341e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25950e+05 8.54973e+04 -4.40453e+05 -4.39554e+05 2.99106e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25506e+02 4.87157e+00 2.56155e-06 Step Time 185000 370.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40678e+03 3.73417e+03 2.21089e+02 1.77937e+03 2.73641e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.82014e+03 9.36158e+04 -4.57217e+03 -6.34356e+05 2.61638e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24998e+05 8.59483e+04 -4.39050e+05 -4.39545e+05 3.00684e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26747e+02 4.08946e+01 2.83582e-06 Step Time 190000 380.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43165e+03 3.65709e+03 2.76947e+02 1.71401e+03 2.71095e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.85179e+03 9.48470e+04 -4.56687e+03 -6.37282e+05 2.52583e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26834e+05 8.50725e+04 -4.41761e+05 -4.39506e+05 2.97620e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26222e+02 1.74144e+02 2.99128e-06 Step Time 195000 390.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47793e+03 3.70246e+03 2.34896e+02 1.84737e+03 2.65178e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79263e+03 9.39498e+04 -4.55105e+03 -6.35268e+05 2.61387e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25548e+05 8.53196e+04 -4.40229e+05 -4.39516e+05 2.98484e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24659e+02 9.53075e+01 3.06440e-06 Step Time 200000 400.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.49393e+03 3.80743e+03 2.47942e+02 1.72881e+03 2.63848e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.72843e+03 9.41309e+04 -4.55452e+03 -6.34449e+05 2.57840e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24649e+05 8.65225e+04 -4.38127e+05 -4.39505e+05 3.02692e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25002e+02 7.86205e+01 2.73427e-06 Step Time 205000 410.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.49405e+03 3.70807e+03 2.70363e+02 1.84936e+03 2.65108e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79116e+03 9.42585e+04 -4.55347e+03 -6.35933e+05 2.58560e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25878e+05 8.66152e+04 -4.39263e+05 -4.39491e+05 3.03017e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24898e+02 5.10542e+01 3.18622e-06 Step Time 210000 420.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41095e+03 3.80035e+03 2.42520e+02 1.73747e+03 2.65708e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.81592e+03 9.34916e+04 -4.56442e+03 -6.33971e+05 2.61620e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24764e+05 8.61794e+04 -4.38584e+05 -4.39490e+05 3.01492e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25980e+02 6.44212e+01 2.96960e-06 Step Time 215000 430.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.53534e+03 3.77130e+03 2.51835e+02 1.72888e+03 2.64954e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.72928e+03 9.33782e+04 -4.56008e+03 -6.33432e+05 2.64317e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24305e+05 8.60917e+04 -4.38213e+05 -4.39448e+05 3.01185e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25551e+02 8.46119e+01 3.29199e-06 Step Time 220000 440.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.46800e+03 3.85818e+03 2.61713e+02 1.67810e+03 2.63179e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.71227e+03 9.54076e+04 -4.57048e+03 -6.36864e+05 2.65499e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25762e+05 8.55672e+04 -4.40195e+05 -4.39404e+05 2.99350e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26580e+02 3.06418e+02 3.08743e-06 Step Time 225000 450.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.51988e+03 3.69137e+03 2.87127e+02 1.76861e+03 2.71506e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.83945e+03 9.36150e+04 -4.56024e+03 -6.33104e+05 2.57740e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23650e+05 8.57334e+04 -4.37917e+05 -4.39378e+05 2.99932e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25566e+02 2.84324e+01 3.39547e-06 Step Time 230000 460.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.50342e+03 3.77564e+03 3.04226e+02 1.76102e+03 2.70218e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76736e+03 9.37422e+04 -4.55299e+03 -6.34436e+05 2.64836e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24784e+05 8.61717e+04 -4.38613e+05 -4.39345e+05 3.01465e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24851e+02 -8.01507e+01 2.84684e-06 Step Time 235000 470.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43983e+03 3.84927e+03 2.48122e+02 1.73154e+03 2.59608e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.71752e+03 9.27992e+04 -4.54762e+03 -6.34423e+05 2.58939e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26000e+05 8.58395e+04 -4.40160e+05 -4.39326e+05 3.00303e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24321e+02 -2.57555e+02 2.95281e-06 Step Time 240000 480.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.44119e+03 3.67869e+03 2.49490e+02 1.84348e+03 2.63867e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76260e+03 9.40186e+04 -4.55080e+03 -6.34787e+05 2.60938e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25096e+05 8.50984e+04 -4.39997e+05 -4.39309e+05 2.97710e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24635e+02 4.28065e+01 2.74120e-06 Step Time 245000 490.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47238e+03 3.78033e+03 2.63699e+02 1.77234e+03 2.60348e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76212e+03 9.29522e+04 -4.55605e+03 -6.33470e+05 2.68246e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24737e+05 8.60862e+04 -4.38650e+05 -4.39311e+05 3.01166e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25152e+02 -3.73887e+01 2.87792e-06 Step Time 250000 500.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.59444e+03 3.75992e+03 2.83688e+02 1.72883e+03 2.68141e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.70841e+03 9.40047e+04 -4.56117e+03 -6.34818e+05 2.66463e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24953e+05 8.56376e+04 -4.39315e+05 -4.39277e+05 2.99597e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25659e+02 6.70664e+01 2.91169e-06 Step Time 255000 510.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.44676e+03 3.55589e+03 2.57724e+02 1.76291e+03 2.64268e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.71346e+03 9.48738e+04 -4.56132e+03 -6.36241e+05 2.53927e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26010e+05 8.43913e+04 -4.41618e+05 -4.39272e+05 2.95237e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25673e+02 6.38887e+01 2.52690e-06 Step Time 260000 520.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42537e+03 3.80233e+03 2.72414e+02 1.81334e+03 2.70175e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79381e+03 9.28505e+04 -4.54640e+03 -6.33017e+05 2.56650e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24337e+05 8.61543e+04 -4.38183e+05 -4.39258e+05 3.01404e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24202e+02 -1.70879e+02 2.96767e-06 Step Time 265000 530.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.45233e+03 3.67752e+03 2.45239e+02 1.70671e+03 2.70519e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.73830e+03 9.30583e+04 -4.55075e+03 -6.33727e+05 2.55843e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25136e+05 8.44244e+04 -4.40711e+05 -4.39243e+05 2.95352e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24630e+02 -5.87801e+01 2.68560e-06 Step Time 270000 540.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.37301e+03 3.83813e+03 2.61580e+02 1.79274e+03 2.69974e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79276e+03 9.30390e+04 -4.56489e+03 -6.33333e+05 2.54187e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24559e+05 8.57089e+04 -4.38850e+05 -4.39240e+05 2.99846e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26026e+02 3.64802e+01 3.16776e-06 Step Time 275000 550.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48558e+03 3.73523e+03 2.42240e+02 1.72485e+03 2.69605e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.69305e+03 9.34848e+04 -4.55901e+03 -6.34674e+05 2.53619e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25635e+05 8.52163e+04 -4.40419e+05 -4.39199e+05 2.98123e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25445e+02 -5.11811e+01 3.06665e-06 Step Time 280000 560.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.53067e+03 3.74645e+03 2.35358e+02 1.63015e+03 2.62999e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.81924e+03 9.35649e+04 -4.56087e+03 -6.34130e+05 2.64136e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24893e+05 8.54720e+04 -4.39421e+05 -4.39197e+05 2.99017e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25629e+02 -4.65429e+01 2.81610e-06 Step Time 285000 570.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43569e+03 3.69995e+03 2.33220e+02 1.67792e+03 2.64573e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.80917e+03 9.16869e+04 -4.57402e+03 -6.32824e+05 2.52941e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25680e+05 8.50636e+04 -4.40616e+05 -4.39177e+05 2.97589e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26930e+02 -2.88632e+02 2.56233e-06 Step Time 290000 580.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.60588e+03 4.01182e+03 2.62050e+02 1.80307e+03 2.65873e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.74185e+03 9.36494e+04 -4.55265e+03 -6.33510e+05 2.66012e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23670e+05 8.61306e+04 -4.37539e+05 -4.39125e+05 3.01321e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24817e+02 -3.25973e+01 2.83231e-06 Step Time 295000 590.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41168e+03 3.93592e+03 2.30682e+02 1.78627e+03 2.59698e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.72005e+03 9.40623e+04 -4.57789e+03 -6.34852e+05 2.58132e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25104e+05 8.60352e+04 -4.39069e+05 -4.39115e+05 3.00988e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.27314e+02 9.07056e+01 3.08788e-06 Step Time 300000 600.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43615e+03 3.88390e+03 2.51779e+02 1.64604e+03 2.73135e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.80559e+03 9.44590e+04 -4.56621e+03 -6.35605e+05 2.67240e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25285e+05 8.56594e+04 -4.39626e+05 -4.39066e+05 2.99673e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26157e+02 3.01396e+02 2.72501e-06 Step Time 305000 610.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47400e+03 3.75292e+03 2.74934e+02 1.71806e+03 2.63250e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.78099e+03 9.34479e+04 -4.54732e+03 -6.34388e+05 2.65209e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25202e+05 8.59079e+04 -4.39294e+05 -4.39078e+05 3.00542e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24292e+02 -5.59128e+01 3.00374e-06 Step Time 310000 620.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41587e+03 3.88597e+03 2.32131e+02 1.67294e+03 2.67582e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.73511e+03 9.46528e+04 -4.56650e+03 -6.34337e+05 2.52260e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24111e+05 8.63218e+04 -4.37789e+05 -4.39072e+05 3.01990e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26185e+02 4.10549e+02 3.06742e-06 Step Time 315000 630.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40446e+03 3.79488e+03 2.62591e+02 1.81412e+03 2.72273e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.68128e+03 9.32661e+04 -4.55956e+03 -6.34450e+05 2.57270e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25490e+05 8.62587e+04 -4.39231e+05 -4.39062e+05 3.01770e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25500e+02 5.73147e+01 2.84231e-06 Step Time 320000 640.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48912e+03 3.84448e+03 2.31124e+02 1.63755e+03 2.55463e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.72000e+03 9.54337e+04 -4.56598e+03 -6.37074e+05 2.65945e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26070e+05 8.53889e+04 -4.40682e+05 -4.39030e+05 2.98727e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26134e+02 2.42936e+02 2.61299e-06 Step Time 325000 650.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43929e+03 3.99605e+03 2.43699e+02 1.57082e+03 2.63495e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.78409e+03 9.36053e+04 -4.56400e+03 -6.34307e+05 2.70284e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24894e+05 8.53503e+04 -4.39544e+05 -4.38986e+05 2.98591e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25938e+02 8.12062e+00 3.06641e-06 Step Time 330000 660.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.61841e+03 3.92530e+03 2.44342e+02 1.64348e+03 2.62199e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.70540e+03 9.41500e+04 -4.56748e+03 -6.35042e+05 2.51212e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25188e+05 8.69104e+04 -4.38278e+05 -4.38957e+05 3.04049e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26283e+02 7.57933e+01 3.13506e-06 Step Time 335000 670.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.54629e+03 3.82351e+03 2.48510e+02 1.64053e+03 2.73683e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.84615e+03 9.31821e+04 -4.53679e+03 -6.33924e+05 2.56094e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24876e+05 8.60453e+04 -4.38830e+05 -4.38947e+05 3.01023e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23255e+02 -1.20738e+02 2.77309e-06 Step Time 340000 680.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48992e+03 4.01098e+03 2.59003e+02 1.70325e+03 2.66834e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.79032e+03 9.27726e+04 -4.56463e+03 -6.32890e+05 2.58571e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24174e+05 8.62500e+04 -4.37924e+05 -4.38912e+05 3.01739e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26000e+02 -1.56035e+02 2.97326e-06 Step Time 345000 690.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.28567e+03 3.92976e+03 2.47870e+02 1.62492e+03 2.63528e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.60107e+03 9.23700e+04 -4.52670e+03 -6.32248e+05 2.51912e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24561e+05 8.60190e+04 -4.38542e+05 -4.38942e+05 3.00931e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.22265e+02 -1.43286e+02 3.19263e-06 Step Time 350000 700.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.54373e+03 3.82588e+03 2.73327e+02 1.70013e+03 2.68502e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76452e+03 9.48128e+04 -4.56439e+03 -6.35733e+05 2.58929e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25102e+05 8.68984e+04 -4.38204e+05 -4.38889e+05 3.04007e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25977e+02 2.35412e+02 3.06264e-06 Step Time 355000 710.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.38820e+03 3.84510e+03 2.40708e+02 1.69436e+03 2.69904e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.91598e+03 9.29751e+04 -4.55125e+03 -6.34075e+05 2.54116e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25327e+05 8.51662e+04 -4.40160e+05 -4.38878e+05 2.97948e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24679e+02 -6.08036e+01 3.29610e-06 Step Time 360000 720.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.60264e+03 3.84028e+03 2.50117e+02 1.80815e+03 2.68155e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.85391e+03 9.46245e+04 -4.54198e+03 -6.34851e+05 2.62905e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24103e+05 8.64388e+04 -4.37664e+05 -4.38844e+05 3.02400e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23766e+02 8.51286e+01 2.82489e-06 Step Time 365000 730.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.52967e+03 3.75044e+03 2.49286e+02 1.72066e+03 2.68513e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.78143e+03 9.41478e+04 -4.58835e+03 -6.34802e+05 2.52558e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25001e+05 8.53377e+04 -4.39663e+05 -4.38804e+05 2.98547e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.28353e+02 1.68608e+02 2.77086e-06 Step Time 370000 740.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.49325e+03 3.92157e+03 2.29510e+02 1.76139e+03 2.62657e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.82311e+03 9.38823e+04 -4.55111e+03 -6.34240e+05 2.61815e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24435e+05 8.55035e+04 -4.38932e+05 -4.38793e+05 2.99127e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24665e+02 1.41938e+02 3.19295e-06 Step Time 375000 750.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48907e+03 3.66949e+03 2.29425e+02 1.67012e+03 2.67751e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.88730e+03 9.34077e+04 -4.55037e+03 -6.34129e+05 2.63649e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25012e+05 8.55532e+04 -4.39459e+05 -4.38778e+05 2.99301e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24592e+02 8.58557e+00 2.95116e-06 Step Time 380000 760.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.49474e+03 3.86403e+03 2.53501e+02 1.69366e+03 2.65162e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76832e+03 9.26903e+04 -4.56366e+03 -6.33349e+05 2.57125e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24925e+05 8.58075e+04 -4.39118e+05 -4.38755e+05 3.00191e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25905e+02 -3.70412e+01 2.93281e-06 Step Time 385000 770.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47513e+03 3.62068e+03 2.59473e+02 1.74460e+03 2.68336e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.80153e+03 9.36922e+04 -4.56207e+03 -6.35573e+05 2.52685e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26331e+05 8.58442e+04 -4.40487e+05 -4.38753e+05 3.00320e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25748e+02 -7.32674e+01 3.15346e-06 Step Time 390000 780.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40307e+03 3.75296e+03 2.18988e+02 1.70131e+03 2.67313e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.80764e+03 9.41194e+04 -4.56083e+03 -6.35812e+05 2.53903e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26158e+05 8.58735e+04 -4.40284e+05 -4.38723e+05 3.00422e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25625e+02 1.44379e+01 2.70468e-06 Step Time 395000 790.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43626e+03 3.77135e+03 2.42047e+02 1.80960e+03 2.69495e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.78998e+03 9.40988e+04 -4.54571e+03 -6.34841e+05 2.63084e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24913e+05 8.53611e+04 -4.39552e+05 -4.38660e+05 2.98630e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24134e+02 -2.28424e-02 3.05688e-06 Step Time 400000 800.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42659e+03 3.79414e+03 2.78552e+02 1.65706e+03 2.77869e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.93152e+03 9.40766e+04 -4.54447e+03 -6.33946e+05 2.61551e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.23932e+05 8.56817e+04 -4.38251e+05 -4.38667e+05 2.99751e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24011e+02 2.57321e+02 2.74347e-06 Step Time 405000 810.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.54043e+03 3.61051e+03 2.33566e+02 1.74016e+03 2.64626e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.74670e+03 9.32047e+04 -4.56315e+03 -6.33471e+05 2.57507e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24737e+05 8.59586e+04 -4.38778e+05 -4.38680e+05 3.00720e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25855e+02 -1.34087e+02 2.99144e-06 Step Time 410000 820.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.53855e+03 3.67481e+03 2.68694e+02 1.66985e+03 2.61235e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.85757e+03 9.53561e+04 -4.57889e+03 -6.37268e+05 2.57200e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26297e+05 8.57389e+04 -4.40558e+05 -4.38638e+05 2.99951e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.27413e+02 4.39071e+01 2.81818e-06 Step Time 415000 830.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.51408e+03 3.84346e+03 2.70230e+02 1.84091e+03 2.61679e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.83155e+03 9.29918e+04 -4.56286e+03 -6.34253e+05 2.56021e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25347e+05 8.56745e+04 -4.39672e+05 -4.38614e+05 2.99726e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25826e+02 -9.27111e+01 2.68146e-06 Step Time 420000 840.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47119e+03 3.50284e+03 2.66611e+02 1.71757e+03 2.73030e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.83642e+03 9.23101e+04 -4.56031e+03 -6.33190e+05 2.61792e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25297e+05 8.63001e+04 -4.38997e+05 -4.38619e+05 3.01914e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25573e+02 -3.06672e+02 2.99171e-06 Step Time 425000 850.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.44360e+03 3.77717e+03 2.50346e+02 1.84546e+03 2.69647e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.82700e+03 9.46427e+04 -4.54752e+03 -6.36400e+05 2.56136e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25903e+05 8.55682e+04 -4.40335e+05 -4.38572e+05 2.99354e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24312e+02 7.98160e+01 3.13801e-06 Step Time 430000 860.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.40064e+03 3.77445e+03 2.89990e+02 1.79060e+03 2.64165e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76427e+03 9.44354e+04 -4.56558e+03 -6.35780e+05 2.58677e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25661e+05 8.58298e+04 -4.39832e+05 -4.38561e+05 3.00269e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26094e+02 9.02955e+01 3.05159e-06 Step Time 435000 870.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.41482e+03 3.74533e+03 2.36157e+02 1.74767e+03 2.63716e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.85128e+03 9.36030e+04 -4.55667e+03 -6.35405e+05 2.56356e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26162e+05 8.53344e+04 -4.40828e+05 -4.38536e+05 2.98536e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25215e+02 -8.26723e+01 2.76497e-06 Step Time 440000 880.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42440e+03 3.82523e+03 2.40928e+02 1.73299e+03 2.68404e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.84417e+03 9.42444e+04 -4.53962e+03 -6.35663e+05 2.53734e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25669e+05 8.58078e+04 -4.39862e+05 -4.38501e+05 3.00192e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23534e+02 -3.13805e+00 3.14458e-06 Step Time 445000 890.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.52849e+03 3.81546e+03 2.32797e+02 1.69188e+03 2.68837e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.82765e+03 9.35902e+04 -4.54410e+03 -6.35017e+05 2.68258e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25504e+05 8.51094e+04 -4.40394e+05 -4.38488e+05 2.97749e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23975e+02 -1.14208e+02 2.81242e-06 Step Time 450000 900.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48492e+03 3.81359e+03 2.52576e+02 1.69521e+03 2.69723e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.89856e+03 9.19523e+04 -4.54648e+03 -6.32658e+05 2.62508e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24785e+05 8.53432e+04 -4.39442e+05 -4.38462e+05 2.98567e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24209e+02 -3.05663e+02 2.85977e-06 Step Time 455000 910.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43698e+03 3.59684e+03 2.62354e+02 1.71688e+03 2.71513e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.76806e+03 9.31398e+04 -4.54888e+03 -6.33117e+05 2.64844e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24381e+05 8.56245e+04 -4.38757e+05 -4.38482e+05 2.99551e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24446e+02 1.29331e+01 2.91730e-06 Step Time 460000 920.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47097e+03 3.83659e+03 2.31579e+02 1.70032e+03 2.69466e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.87324e+03 9.35599e+04 -4.54777e+03 -6.35070e+05 2.54276e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25707e+05 8.57014e+04 -4.40006e+05 -4.38439e+05 2.99820e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.24336e+02 -8.06865e+00 3.09251e-06 Step Time 465000 930.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.37796e+03 3.84109e+03 2.63548e+02 1.80254e+03 2.68330e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.90759e+03 9.38548e+04 -4.56957e+03 -6.35194e+05 2.55513e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25477e+05 8.52312e+04 -4.40246e+05 -4.38422e+05 2.98175e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26489e+02 6.38312e+01 3.13455e-06 Step Time 470000 940.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.58228e+03 3.76827e+03 2.58641e+02 1.89346e+03 2.67873e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.86308e+03 9.40429e+04 -4.56106e+03 -6.35725e+05 2.57984e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25619e+05 8.65161e+04 -4.39103e+05 -4.38396e+05 3.02670e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25648e+02 4.94621e+01 3.07690e-06 Step Time 475000 950.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.53053e+03 3.74514e+03 2.06135e+02 1.68441e+03 2.68402e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.93345e+03 9.47443e+04 -4.57272e+03 -6.36318e+05 2.57203e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25791e+05 8.58162e+04 -4.39975e+05 -4.38402e+05 3.00222e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26802e+02 1.25498e+02 3.68039e-06 Step Time 480000 960.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.48836e+03 3.61688e+03 2.61835e+02 1.80390e+03 2.62517e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.81974e+03 9.30959e+04 -4.56980e+03 -6.33358e+05 2.58681e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24629e+05 8.55775e+04 -4.39052e+05 -4.38379e+05 2.99386e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.26512e+02 3.47781e+01 2.89581e-06 Step Time 485000 970.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47079e+03 3.63085e+03 2.35897e+02 1.81986e+03 2.76256e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.84459e+03 9.42064e+04 -4.56005e+03 -6.34971e+05 2.60472e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24955e+05 8.60648e+04 -4.38891e+05 -4.38345e+05 3.01091e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25548e+02 2.60931e+02 2.75159e-06 Step Time 490000 980.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42727e+03 3.85441e+03 2.51796e+02 1.73925e+03 2.63466e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.84130e+03 9.31764e+04 -4.54123e+03 -6.33436e+05 2.56107e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.24491e+05 8.59508e+04 -4.38540e+05 -4.38347e+05 3.00693e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.23693e+02 -1.13906e+02 2.95772e-06 Step Time 495000 990.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.39214e+03 3.81781e+03 2.46675e+02 1.76744e+03 2.73999e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.83647e+03 9.47847e+04 -4.56290e+03 -6.36850e+05 2.59758e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.26230e+05 8.62874e+04 -4.39942e+05 -4.38319e+05 3.01870e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25830e+02 2.60163e+02 2.98853e-06 Step Time 500000 1000.00000 Writing checkpoint, step 500000 at Tue Mar 2 17:00:09 2021 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42656e+03 3.95811e+03 2.23203e+02 1.77314e+03 2.56742e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.82474e+03 9.41029e+04 -4.55877e+03 -6.35526e+05 2.59088e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25617e+05 8.58591e+04 -4.39758e+05 -4.38279e+05 3.00372e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25422e+02 -3.30558e+01 3.02537e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 500001 steps using 5001 frames Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.47411e+03 3.77223e+03 2.49619e+02 1.75377e+03 2.66265e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 7.78598e+03 9.36720e+04 -4.55832e+03 -6.34438e+05 2.60331e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.25022e+05 8.57546e+04 -4.39268e+05 -4.39290e+05 3.00006e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.25378e+02 2.07733e+00 0.00000e+00 Box-X Box-Y Box-Z 6.95377e+00 6.95377e+00 6.95377e+00 Total Virial (kJ/mol) 2.85308e+04 2.13459e+01 -7.48182e-01 2.12614e+01 2.85963e+04 -3.08736e+01 -6.03392e-01 -3.08420e+01 2.85690e+04 Pressure (bar) 6.62885e+00 -2.63103e+00 -7.15646e-02 -2.62269e+00 -7.96454e-01 1.42133e+00 -8.58214e-02 1.41825e+00 3.99598e-01 T-Protein T-non-Protein 3.00068e+02 3.00001e+02 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 1.000 nm 1.002 nm 44 44 44 0.158 nm 0.320 nm final 1.034 nm 1.036 nm 42 42 42 0.165 nm 0.331 nm cost-ratio 1.10 0.87 (note that these numbers concern only part of the total PP and PME load) M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 16799.028064 151191.253 0.0 NxN Ewald Elec. + LJ [F] 17411189.754816 1149138523.818 98.1 NxN Ewald Elec. + LJ [V&F] 175905.863296 18821927.373 1.6 1,4 nonbonded interactions 2553.005106 229770.460 0.0 Shift-X 169.413876 1016.483 0.0 Bonds 512.501025 30237.560 0.0 Angles 1773.503547 297948.596 0.0 Propers 213.000426 48777.098 0.0 RB-Dihedrals 1975.003950 487825.976 0.0 Virial 1696.083921 30529.511 0.0 Stop-CM 169.413876 1694.139 0.0 Calc-Ekin 3387.667752 91467.029 0.0 Lincs 479.500959 28770.058 0.0 Lincs-Mat 2388.004776 9552.019 0.0 Constraint-V 16913.033826 135304.271 0.0 Constraint-Vir 1643.382867 39441.189 0.0 Settle 5318.010636 1717717.435 0.1 ----------------------------------------------------------------------------- Total 1171261694.266 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank, each using 16 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 16 5001 9.101 553.338 3.5 Launch GPU ops. 1 16 500001 28.555 1736.135 10.9 Force 1 16 500001 31.057 1888.297 11.9 Wait PME GPU gather 1 16 500001 15.099 917.998 5.8 Reduce GPU PME F 1 16 500001 17.104 1039.946 6.5 Wait GPU NB local 14.836 902.052 5.7 NB X/F buffer ops. 1 16 995001 45.919 2791.904 17.5 Write traj. 1 16 101 0.228 13.886 0.1 Update 1 16 500001 23.334 1418.720 8.9 Constraints 1 16 500001 29.163 1773.133 11.1 Rest 47.428 2883.655 18.1 ----------------------------------------------------------------------------- Total 261.826 15919.064 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 4189.213 261.826 1600.0 (ns/day) (hour/ns) Performance: 329.991 0.073 Finished mdrun on rank 0 Tue Mar 2 17:00:09 2021