:-) GROMACS - gmx mdrun, 2021.3 (-: GROMACS is written by: Andrey Alekseenko 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 Gilles Gouaillardet 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 2021.3 Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan Process ID: 58361 Command line: gmx -quiet mdrun -deffnm npt -ntmpi 1 -v true GROMACS version: 2021.3 Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled 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 -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 9.3.0 C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 1 node with total 4 cores, 8 logical cores Hardware detected: CPU info: Vendor: Intel Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz Family: 6 Model: 140 Stepping: 1 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] ++++ 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.5053201 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 100000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 2113600431 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 500 nstvout = 500 nstfout = 0 nstlog = 500 nstcalcenergy = 100 nstenergy = 500 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.711399 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.711399 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.711399 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.16 fourier-nx = 12 fourier-ny = 12 fourier-nz = 12 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 = Berendsen 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 = COM 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 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 shift-vector = transformation-matrix = grpopts: nrdf: 957 ref-t: 298.15 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 40, rlist from 0.711399 to 0.798399 Using 1 MPI thread Using 1 OpenMP thread NOTE: Thread affinity was not set. 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 0.227763 nm for Ewald Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 Generated table with 899 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 899 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 899 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 4.1484e-04 Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 40 steps, buffer 0.087 nm, rlist 0.798 nm inner list: updated every 12 steps, buffer 0.002 nm, rlist 0.713 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 40 steps, buffer 0.197 nm, rlist 0.908 nm inner list: updated every 12 steps, buffer 0.040 nm, rlist 0.751 nm Using Lorentz-Berthelot Lennard-Jones combination rule 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 252 ++++ 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: 404 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 Thu Apr 28 23:05:51 2022 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.28687e+01 3.52914e+02 5.89520e+01 4.17817e+01 -6.62741e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.62775e+03 -7.23033e+01 -1.83219e+02 -2.35482e+03 1.44355e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59384e+03 1.28503e+03 -4.30881e+03 -4.30790e+03 3.22996e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.59847e+03 3.22345e-06 Step Time 500 1.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.69071e+01 3.61770e+02 8.04001e+01 5.32458e+01 -6.89563e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66932e+03 -8.99613e+01 -1.84838e+02 -2.26823e+03 1.75796e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.48112e+03 1.20623e+03 -4.27489e+03 -4.31433e+03 3.03189e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.27045e+02 2.38154e+02 3.15689e-06 Step Time 1000 2.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.64635e+01 3.15663e+02 1.02469e+02 6.62936e+01 -6.83535e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68821e+03 -8.90752e+01 -1.86640e+02 -2.34687e+03 1.23874e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66286e+03 1.19129e+03 -4.47157e+03 -4.31026e+03 2.99435e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.41239e+02 -4.57639e+02 2.99659e-06 Step Time 1500 3.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.38283e+01 2.92177e+02 9.58502e+01 5.66282e+01 -6.88802e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68167e+03 -4.19018e+01 -1.88735e+02 -2.40343e+03 1.32326e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66182e+03 1.14176e+03 -4.52006e+03 -4.31071e+03 2.86985e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.57914e+02 1.28795e+03 2.90752e-06 Step Time 2000 4.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.56628e+01 3.47447e+02 1.12829e+02 6.08477e+01 -6.90962e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67202e+03 -7.00340e+01 -1.89711e+02 -2.41392e+03 1.46439e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63937e+03 1.21697e+03 -4.42240e+03 -4.30876e+03 3.05889e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.65752e+02 -1.57313e+02 3.60054e-06 Step Time 2500 5.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.43289e+01 3.08856e+02 8.67554e+01 4.15856e+01 -6.79139e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65231e+03 -1.31523e+01 -1.89950e+02 -2.54620e+03 1.59237e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75764e+03 1.18638e+03 -4.57126e+03 -4.30943e+03 2.98200e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67673e+02 1.04296e+03 2.64955e-06 Step Time 3000 6.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.08045e+01 3.08209e+02 8.95196e+01 6.09786e+01 -6.86864e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66925e+03 2.64739e+01 -1.90477e+02 -2.51475e+03 1.32957e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70241e+03 1.13641e+03 -4.56600e+03 -4.30956e+03 2.85639e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71926e+02 1.25526e+03 2.01701e-06 Step Time 3500 7.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.34242e+01 3.16334e+02 9.34748e+01 6.15567e+01 -6.85002e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69257e+03 -5.66257e+01 -1.91410e+02 -2.43785e+03 1.31970e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72855e+03 1.24013e+03 -4.48841e+03 -4.30860e+03 3.11711e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.79477e+02 9.89268e+02 3.29421e-06 Step Time 4000 8.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.79599e+01 3.08342e+02 7.34818e+01 5.65115e+01 -6.89715e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66534e+03 -2.23100e+02 -1.91427e+02 -2.29640e+03 1.27093e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75977e+03 1.15571e+03 -4.60406e+03 -4.30718e+03 2.90491e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.79622e+02 -1.53953e+03 2.67102e-06 Step Time 4500 9.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.59746e+01 3.22102e+02 1.05477e+02 6.58136e+01 -7.03141e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68562e+03 -7.67844e+01 -1.93380e+02 -2.45019e+03 1.30373e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72327e+03 1.07047e+03 -4.65280e+03 -4.30163e+03 2.69066e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.95557e+02 -8.04666e+01 2.75035e-06 Step Time 5000 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.68375e+01 3.35808e+02 8.56136e+01 4.46500e+01 -6.87358e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66248e+03 -5.33939e+01 -1.91238e+02 -2.47295e+03 1.37287e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72675e+03 1.18511e+03 -4.54163e+03 -4.30382e+03 2.97882e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.78086e+02 1.00860e+02 2.86014e-06 Step Time 5500 11.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.91715e+01 3.31100e+02 8.06545e+01 6.18605e+01 -6.86861e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67910e+03 -8.50945e+01 -1.90629e+02 -2.37860e+03 1.30446e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66706e+03 1.14914e+03 -4.51793e+03 -4.30513e+03 2.88838e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.73157e+02 -2.16494e+03 3.24122e-06 Step Time 6000 12.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.64825e+01 3.29484e+02 1.03690e+02 5.85232e+01 -6.79968e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66402e+03 -6.35960e+01 -1.91053e+02 -2.44436e+03 1.28386e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68326e+03 1.17009e+03 -4.51317e+03 -4.30702e+03 2.94106e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76588e+02 2.43733e+02 2.88534e-06 Step Time 6500 13.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.70243e+01 3.35525e+02 9.29683e+01 4.70922e+01 -6.81203e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65031e+03 -5.19895e+01 -1.90951e+02 -2.51858e+03 1.36462e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74957e+03 1.15233e+03 -4.59724e+03 -4.31048e+03 2.89642e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.75760e+02 4.54220e+02 3.16183e-06 Step Time 7000 14.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.17841e+01 4.13662e+02 7.01565e+01 5.11579e+01 -6.82657e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65829e+03 -1.32394e+02 -1.89039e+02 -2.38837e+03 1.43794e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64436e+03 1.14295e+03 -4.50142e+03 -4.30341e+03 2.87283e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60355e+02 -2.10882e+03 2.83299e-06 Step Time 7500 15.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.88948e+01 3.31823e+02 5.72996e+01 5.33430e+01 -6.88087e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66499e+03 -9.13299e+01 -1.92556e+02 -2.35008e+03 1.38329e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66614e+03 1.12380e+03 -4.54235e+03 -4.30133e+03 2.82470e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.88808e+02 -8.03879e+02 2.43557e-06 Step Time 8000 16.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.09023e+01 3.16046e+02 8.93139e+01 5.36070e+01 -6.89952e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67605e+03 -6.15000e+01 -1.91775e+02 -2.45727e+03 1.23252e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75037e+03 1.18123e+03 -4.56914e+03 -4.30763e+03 2.96906e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.82446e+02 4.59255e+02 2.61385e-06 Step Time 8500 17.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.10397e+01 3.07608e+02 9.52777e+01 6.28405e+01 -6.91390e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67842e+03 -8.35532e+00 -1.92023e+02 -2.39204e+03 1.51729e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60925e+03 1.12210e+03 -4.48715e+03 -4.31094e+03 2.82043e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.84465e+02 2.09849e+03 3.45682e-06 Step Time 9000 18.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.38926e+01 2.97404e+02 9.32956e+01 6.16123e+01 -6.92230e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67793e+03 -6.99525e+01 -1.93452e+02 -2.46546e+03 1.43791e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75372e+03 1.05565e+03 -4.69807e+03 -4.30706e+03 2.65342e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.96141e+02 8.94227e+02 2.67456e-06 Step Time 9500 19.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.28888e+01 3.46184e+02 1.24467e+02 6.48046e+01 -7.01380e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69316e+03 -7.83468e+01 -1.91244e+02 -2.41122e+03 1.52963e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62968e+03 1.09606e+03 -4.53362e+03 -4.30281e+03 2.75497e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.78132e+02 6.91844e+02 2.66217e-06 Step Time 10000 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.77579e+01 3.21388e+02 1.15469e+02 6.22916e+01 -6.86095e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65860e+03 -1.21148e+02 -1.91705e+02 -2.38605e+03 1.32497e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68496e+03 1.17438e+03 -4.51059e+03 -4.31003e+03 2.95183e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.81879e+02 -1.84912e+02 2.71060e-06 Step Time 10500 21.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.40382e+01 3.01024e+02 1.07809e+02 5.98763e+01 -6.87490e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67827e+03 -1.30607e+02 -1.91758e+02 -2.28182e+03 1.56679e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58991e+03 1.20044e+03 -4.38946e+03 -4.30995e+03 3.01734e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.82304e+02 7.75361e+02 2.91599e-06 Step Time 11000 22.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.54923e+01 3.05336e+02 9.56034e+01 6.24835e+01 -6.89743e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66887e+03 -6.18152e+01 -1.88497e+02 -2.35218e+03 1.32038e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59731e+03 1.19233e+03 -4.40497e+03 -4.30215e+03 2.99696e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56016e+02 1.61700e+02 2.52047e-06 Step Time 11500 23.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.43824e+01 3.11493e+02 1.00793e+02 5.70340e+01 -6.85817e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68039e+03 -6.62719e+01 -1.88060e+02 -2.47369e+03 1.36449e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74512e+03 1.20372e+03 -4.54140e+03 -4.30608e+03 3.02558e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.52523e+02 -1.82604e+03 2.66424e-06 Step Time 12000 24.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.57472e+01 3.19802e+02 7.48492e+01 6.23478e+01 -6.79080e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66968e+03 -8.01446e+01 -1.89205e+02 -2.41773e+03 1.40135e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72066e+03 1.23818e+03 -4.48248e+03 -4.30649e+03 3.11221e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.61685e+02 -4.98814e+02 2.76364e-06 Step Time 12500 25.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.22560e+01 3.19410e+02 9.17160e+01 6.15506e+01 -7.00154e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69653e+03 -5.23434e+01 -1.89450e+02 -2.42136e+03 1.44732e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69702e+03 1.25334e+03 -4.44368e+03 -4.31105e+03 3.15031e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.63651e+02 3.88863e+02 2.96176e-06 Step Time 13000 26.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.04900e+01 3.08934e+02 9.85420e+01 6.06183e+01 -7.01606e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69528e+03 -7.82301e+01 -1.89799e+02 -2.36941e+03 1.26015e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66514e+03 1.07192e+03 -4.59322e+03 -4.30036e+03 2.69429e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66461e+02 3.08075e+03 2.32963e-06 Step Time 13500 27.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.31324e+01 4.05134e+02 9.81235e+01 4.71705e+01 -6.71626e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66296e+03 -1.24109e+02 -1.89111e+02 -2.43372e+03 1.45909e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66715e+03 1.15388e+03 -4.51327e+03 -4.29977e+03 2.90031e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60929e+02 -2.29845e+03 2.89149e-06 Step Time 14000 28.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.18754e+01 3.05667e+02 7.98246e+01 6.61573e+01 -6.99625e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67776e+03 -6.13487e+01 -1.90500e+02 -2.43081e+03 1.26822e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74707e+03 1.21374e+03 -4.53332e+03 -4.30233e+03 3.05078e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.72111e+02 -8.26663e+02 3.64873e-06 Step Time 14500 29.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.87614e+01 3.28083e+02 7.56880e+01 4.57401e+01 -6.71568e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63512e+03 -1.18363e+01 -1.91102e+02 -2.49515e+03 1.23123e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71853e+03 1.23252e+03 -4.48601e+03 -4.29848e+03 3.09798e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76983e+02 -5.74473e+01 2.20887e-06 Step Time 15000 30.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.53135e+01 3.51366e+02 1.01350e+02 5.74613e+01 -6.85214e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66060e+03 -6.81846e+01 -1.91140e+02 -2.42049e+03 1.44414e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60736e+03 1.16307e+03 -4.44429e+03 -4.29772e+03 2.92340e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.77287e+02 1.07713e+02 2.99419e-06 Step Time 15500 31.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.46351e+01 3.51862e+02 7.78869e+01 4.38803e+01 -6.81619e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65676e+03 -1.60365e+01 -1.91135e+02 -2.45103e+03 1.45072e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61844e+03 1.18925e+03 -4.42919e+03 -4.29603e+03 2.98922e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.77250e+02 1.18631e+03 2.64054e-06 Step Time 16000 32.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.75546e+01 3.20739e+02 7.03229e+01 4.45857e+01 -6.80814e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64613e+03 -4.05791e+01 -1.91073e+02 -2.49621e+03 1.43528e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.73407e+03 1.12012e+03 -4.61395e+03 -4.29513e+03 2.81546e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76749e+02 1.88215e+03 2.73932e-06 Step Time 16500 33.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.82955e+01 2.45108e+02 9.76407e+01 6.47010e+01 -6.85653e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67057e+03 -1.13083e+02 -1.91185e+02 -2.34089e+03 1.45361e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71147e+03 1.06383e+03 -4.64764e+03 -4.30264e+03 2.67398e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.77653e+02 -1.25757e+03 2.78611e-06 Step Time 17000 34.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.39263e+01 3.38216e+02 7.87654e+01 5.57224e+01 -6.91602e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68049e+03 -1.35336e+02 -1.91202e+02 -2.33143e+03 1.55863e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64289e+03 1.26116e+03 -4.38172e+03 -4.30198e+03 3.16997e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.77796e+02 1.17919e+03 2.92171e-06 Step Time 17500 35.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.66475e+01 3.08577e+02 1.06809e+02 6.37647e+01 -6.88224e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66733e+03 -2.31716e+00 -1.91505e+02 -2.45809e+03 1.41065e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62925e+03 1.26167e+03 -4.36758e+03 -4.30296e+03 3.17126e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.80253e+02 1.30929e+03 2.81758e-06 Step Time 18000 36.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.73537e+01 2.95484e+02 1.07584e+02 5.05680e+01 -6.68877e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63510e+03 -7.33433e+01 -1.90116e+02 -2.45716e+03 1.22662e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72876e+03 1.23766e+03 -4.49110e+03 -4.30775e+03 3.11089e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69012e+02 -1.48657e+03 3.30707e-06 Step Time 18500 37.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.65643e+01 3.15687e+02 8.24753e+01 6.02998e+01 -6.99839e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69264e+03 -1.21577e+02 -1.91322e+02 -2.38583e+03 1.29004e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76433e+03 1.16682e+03 -4.59751e+03 -4.30084e+03 2.93283e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.78764e+02 -7.80985e+02 2.85898e-06 Step Time 19000 38.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.23600e+01 3.24840e+02 9.91870e+01 5.67500e+01 -6.68457e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63158e+03 -7.73731e+01 -1.91273e+02 -2.37936e+03 1.32773e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61036e+03 1.14728e+03 -4.46309e+03 -4.29906e+03 2.88371e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.78365e+02 -4.42533e+02 2.45567e-06 Step Time 19500 39.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.29156e+01 3.05165e+02 1.28807e+02 6.08802e+01 -6.78868e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65414e+03 -2.45536e+01 -1.90878e+02 -2.42252e+03 1.39923e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61120e+03 1.23797e+03 -4.37323e+03 -4.29751e+03 3.11168e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.75169e+02 9.46712e+01 3.59100e-06 Step Time 20000 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.55270e+01 4.07993e+02 1.00092e+02 7.39936e+01 -6.96578e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69350e+03 -2.77306e+01 -1.89758e+02 -2.55349e+03 1.35698e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68814e+03 1.18258e+03 -4.50557e+03 -4.29612e+03 2.97244e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66128e+02 1.31283e+03 3.18189e-06 Step Time 20500 41.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.42569e+01 3.40301e+02 8.23182e+01 6.05741e+01 -6.85876e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65723e+03 -1.98425e+02 -1.89451e+02 -2.33314e+03 1.42855e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70480e+03 1.23776e+03 -4.46703e+03 -4.30169e+03 3.11115e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.63657e+02 -2.01539e+03 3.58703e-06 Step Time 21000 42.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.94804e+01 3.45241e+02 8.61119e+01 5.14802e+01 -6.83426e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65425e+03 -5.20330e+01 -1.90137e+02 -2.45134e+03 1.44130e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66815e+03 1.21191e+03 -4.45624e+03 -4.29551e+03 3.04618e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69183e+02 3.53541e+02 3.20035e-06 Step Time 21500 43.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.92881e+01 3.16737e+02 9.22188e+01 6.75285e+01 -6.86892e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66647e+03 -3.77100e+01 -1.90627e+02 -2.46236e+03 1.21581e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70668e+03 1.23785e+03 -4.46883e+03 -4.30169e+03 3.11136e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.73139e+02 5.65599e+02 2.88250e-06 Step Time 22000 44.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.41554e+01 4.11236e+02 1.01223e+02 5.63496e+01 -6.83474e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66177e+03 -8.20091e+01 -1.89604e+02 -2.40636e+03 1.55481e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.53814e+03 1.13451e+03 -4.40363e+03 -4.29521e+03 2.85162e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.64887e+02 1.48319e+03 3.04423e-06 Step Time 22500 45.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.35425e+01 2.97519e+02 1.04689e+02 7.11875e+01 -6.95615e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69050e+03 -7.73944e+01 -1.87384e+02 -2.39115e+03 1.59487e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64696e+03 1.26857e+03 -4.37839e+03 -4.30577e+03 3.18858e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.47143e+02 6.90973e+02 4.29827e-06 Step Time 23000 46.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.80680e+01 2.86580e+02 7.80570e+01 5.82886e+01 -6.93721e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68579e+03 -3.10639e+01 -1.89177e+02 -2.44829e+03 1.51832e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.73843e+03 1.14676e+03 -4.59167e+03 -4.29825e+03 2.88241e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.61459e+02 -1.03504e+02 3.04547e-06 Step Time 23500 47.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.69936e+01 3.45293e+02 8.88452e+01 7.95938e+01 -7.10441e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69422e+03 -9.95707e+01 -1.91100e+02 -2.46704e+03 1.42623e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74569e+03 1.18145e+03 -4.56423e+03 -4.29296e+03 2.96961e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76970e+02 5.50966e+01 3.75993e-06 Step Time 24000 48.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.25243e+01 3.46220e+02 8.26231e+01 4.04328e+01 -6.79598e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66911e+03 -3.36553e+01 -1.90500e+02 -2.44683e+03 1.25455e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69963e+03 1.09208e+03 -4.60755e+03 -4.29113e+03 2.74498e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.72113e+02 1.29852e+03 2.88084e-06 Step Time 24500 49.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.27508e+01 3.87204e+02 8.24976e+01 6.11779e+01 -6.79799e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66712e+03 -4.59168e+01 -1.90354e+02 -2.47603e+03 1.32099e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68050e+03 1.20567e+03 -4.47483e+03 -4.29567e+03 3.03049e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.70935e+02 -6.38515e+02 3.08744e-06 Step Time 25000 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.66855e+01 3.40965e+02 9.57982e+01 5.36544e+01 -6.83762e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65481e+03 -7.55668e+01 -1.89634e+02 -2.36020e+03 1.40833e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59911e+03 1.19636e+03 -4.40275e+03 -4.29738e+03 3.00708e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.65130e+02 -2.91562e+02 2.36279e-06 Step Time 25500 51.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.18795e+01 2.77600e+02 9.55315e+01 6.60733e+01 -6.91070e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67246e+03 6.26396e+00 -1.89557e+02 -2.53780e+03 1.19824e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.79955e+03 1.22213e+03 -4.57743e+03 -4.30030e+03 3.07185e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.64511e+02 6.00122e+02 3.39728e-06 Step Time 26000 52.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.49321e+01 2.85035e+02 6.30276e+01 4.92917e+01 -6.82943e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67333e+03 -2.53225e+01 -1.89809e+02 -2.39956e+03 1.45529e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68703e+03 1.15366e+03 -4.53337e+03 -4.29586e+03 2.89976e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66535e+02 4.10147e+02 3.26457e-06 Step Time 26500 53.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.31424e+01 3.12313e+02 8.63708e+01 6.12802e+01 -6.91370e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66857e+03 -8.38329e+01 -1.87585e+02 -2.31695e+03 1.47411e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60333e+03 1.11953e+03 -4.48380e+03 -4.28933e+03 2.81396e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.48742e+02 -9.58371e+02 2.80250e-06 Step Time 27000 54.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.04777e+01 2.96711e+02 9.78876e+01 5.63859e+01 -6.89119e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67089e+03 -8.49891e+01 -1.87545e+02 -2.38272e+03 1.40237e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70134e+03 1.16660e+03 -4.53474e+03 -4.29815e+03 2.93229e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.48425e+02 -7.05382e+02 3.84055e-06 Step Time 27500 55.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.20571e+01 3.24660e+02 8.05693e+01 4.22939e+01 -6.84573e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65658e+03 -1.02783e+02 -1.88019e+02 -2.44543e+03 1.21289e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78879e+03 1.19627e+03 -4.59252e+03 -4.29586e+03 3.00686e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.52197e+02 -5.06193e+02 2.74564e-06 Step Time 28000 56.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.43926e+01 3.06889e+02 9.34556e+01 6.77437e+01 -6.95248e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68271e+03 -9.45332e+01 -1.89458e+02 -2.37237e+03 1.28675e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69487e+03 1.17473e+03 -4.52014e+03 -4.29683e+03 2.95273e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.63714e+02 -6.22483e+02 3.21043e-06 Step Time 28500 57.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.22719e+01 2.81780e+02 1.04370e+02 6.88726e+01 -7.05276e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.70541e+03 4.83086e+01 -1.89166e+02 -2.43142e+03 1.42665e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63478e+03 1.13160e+03 -4.50318e+03 -4.29725e+03 2.84430e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.61376e+02 2.42016e+03 3.47187e-06 Step Time 29000 58.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.25705e+01 3.14871e+02 7.94175e+01 5.38901e+01 -6.80064e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65324e+03 -1.96092e+01 -1.89399e+02 -2.45769e+03 1.55736e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67025e+03 1.15367e+03 -4.51658e+03 -4.29629e+03 2.89978e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.63239e+02 -4.86786e+01 2.53407e-06 Step Time 29500 59.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.08396e+01 2.99768e+02 9.29255e+01 6.18584e+01 -6.85085e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69428e+03 -5.84385e+01 -1.86872e+02 -2.32559e+03 1.66557e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60009e+03 1.21054e+03 -4.38955e+03 -4.29748e+03 3.04273e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.43081e+02 -8.26016e+02 3.16449e-06 Step Time 30000 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.55490e+01 3.35547e+02 9.61428e+01 5.91918e+01 -6.97999e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68284e+03 -1.26197e+02 -1.87413e+02 -2.30865e+03 1.40729e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63492e+03 1.22065e+03 -4.41428e+03 -4.29799e+03 3.06813e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.47370e+02 7.23075e+01 2.87993e-06 Step Time 30500 61.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.14722e+01 3.04974e+02 8.26683e+01 5.92549e+01 -6.93977e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67920e+03 -3.80618e+01 -1.86788e+02 -2.34957e+03 1.32660e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62953e+03 1.21660e+03 -4.41293e+03 -4.29481e+03 3.05796e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.42418e+02 2.05623e+03 2.84340e-06 Step Time 31000 62.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.30209e+01 2.86073e+02 1.03765e+02 6.45650e+01 -6.83274e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66803e+03 -9.16234e+01 -1.88566e+02 -2.42697e+03 1.36611e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75799e+03 1.14476e+03 -4.61322e+03 -4.29600e+03 2.87740e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56565e+02 -1.64232e+03 2.91862e-06 Step Time 31500 63.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.37928e+01 2.66120e+02 9.58496e+01 6.85295e+01 -6.90907e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67022e+03 -2.22153e+01 -1.89905e+02 -2.46972e+03 1.31676e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72301e+03 1.21881e+03 -4.50419e+03 -4.29484e+03 3.06352e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67315e+02 1.01971e+02 2.67874e-06 Step Time 32000 64.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.96067e+01 3.14815e+02 1.01126e+02 6.46954e+01 -6.90974e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67481e+03 4.78948e+01 -1.88607e+02 -2.49054e+03 1.34147e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64858e+03 1.22151e+03 -4.42707e+03 -4.29884e+03 3.07030e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56893e+02 1.08939e+03 3.95968e-06 Step Time 32500 65.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.46188e+01 2.89267e+02 1.10071e+02 5.64571e+01 -6.83681e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65829e+03 -1.43974e+02 -1.89782e+02 -2.37250e+03 1.38803e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72216e+03 1.15417e+03 -4.56799e+03 -4.29751e+03 2.90104e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66324e+02 -2.13167e+03 3.13810e-06 Step Time 33000 66.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.38175e+01 2.71521e+02 6.36117e+01 5.22863e+01 -6.77901e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65841e+03 -5.32219e+01 -1.90102e+02 -2.41247e+03 1.52190e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71755e+03 1.14786e+03 -4.56969e+03 -4.29334e+03 2.88518e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.68900e+02 -4.66096e+02 2.77880e-06 Step Time 33500 67.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.83162e+01 3.20451e+02 8.65462e+01 5.09608e+01 -6.78649e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65162e+03 -3.42165e+01 -1.88878e+02 -2.41759e+03 1.49220e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63359e+03 1.11244e+03 -4.52116e+03 -4.28962e+03 2.79614e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.59065e+02 1.00496e+03 2.35563e-06 Step Time 34000 68.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.61459e+01 3.54296e+02 9.39737e+01 4.74169e+01 -6.76617e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65046e+03 -1.03632e+02 -1.87950e+02 -2.47082e+03 1.29284e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74851e+03 1.23213e+03 -4.51638e+03 -4.28776e+03 3.09701e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.51651e+02 -1.66875e+03 3.48511e-06 Step Time 34500 69.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.85393e+01 2.79930e+02 8.54869e+01 6.33965e+01 -6.86405e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67619e+03 -6.40903e+01 -1.87573e+02 -2.43794e+03 1.51877e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74343e+03 1.15783e+03 -4.58560e+03 -4.29021e+03 2.91024e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.48643e+02 -7.54469e+01 2.95345e-06 Step Time 35000 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.30438e+01 3.81288e+02 8.48050e+01 6.29558e+01 -6.92603e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69128e+03 -9.83488e+01 -1.88997e+02 -2.32907e+03 1.25967e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58656e+03 1.19650e+03 -4.39006e+03 -4.28801e+03 3.00744e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60017e+02 6.63533e+02 2.81263e-06 Step Time 35500 71.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.30160e+01 3.71890e+02 9.34331e+01 7.07198e+01 -6.94792e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68708e+03 -3.42186e+01 -1.90644e+02 -2.41407e+03 1.55242e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59866e+03 1.26811e+03 -4.33055e+03 -4.28964e+03 3.18743e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.73275e+02 1.52123e+03 3.27567e-06 Step Time 36000 72.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.96131e+01 3.57325e+02 8.99001e+01 5.45266e+01 -6.95798e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67922e+03 -1.11519e+02 -1.88885e+02 -2.39128e+03 1.42812e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67369e+03 1.24503e+03 -4.42866e+03 -4.28690e+03 3.12943e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.59122e+02 -1.21543e+03 3.17818e-06 Step Time 36500 73.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.20146e+01 2.95931e+02 9.85048e+01 6.57690e+01 -6.89344e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66537e+03 -6.04842e+01 -1.88453e+02 -2.36116e+03 1.37651e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62248e+03 1.20409e+03 -4.41839e+03 -4.28788e+03 3.02651e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.55662e+02 -4.34545e+02 2.90414e-06 Step Time 37000 74.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.55142e+01 3.29817e+02 1.04900e+02 6.99379e+01 -6.90606e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68655e+03 -3.22381e+01 -1.88724e+02 -2.41976e+03 1.33009e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63100e+03 1.17957e+03 -4.45143e+03 -4.29245e+03 2.96488e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.57832e+02 7.38307e+02 2.95506e-06 Step Time 37500 75.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.83294e+01 3.31570e+02 8.58966e+01 5.51010e+01 -6.84753e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66715e+03 -4.48924e+01 -1.87631e+02 -2.44046e+03 1.27423e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68866e+03 1.13736e+03 -4.55130e+03 -4.28959e+03 2.85878e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.49107e+02 5.33587e+02 3.39710e-06 Step Time 38000 76.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.80734e+01 2.71171e+02 9.18095e+01 5.51501e+01 -6.88339e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66484e+03 -8.96518e+01 -1.89093e+02 -2.40157e+03 1.51780e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72405e+03 1.14743e+03 -4.57662e+03 -4.29651e+03 2.88410e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60788e+02 9.67756e+02 2.68101e-06 Step Time 38500 77.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.67852e+01 3.01722e+02 8.97460e+01 5.51170e+01 -6.95105e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69039e+03 -5.79113e+01 -1.89482e+02 -2.39032e+03 1.39348e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70233e+03 1.19519e+03 -4.50714e+03 -4.29801e+03 3.00414e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.63911e+02 1.35673e+03 3.70317e-06 Step Time 39000 78.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.35052e+01 3.13815e+02 9.22413e+01 6.59705e+01 -6.86326e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65985e+03 -6.67930e+01 -1.90455e+02 -2.35238e+03 1.42922e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60789e+03 1.09467e+03 -4.51322e+03 -4.29437e+03 2.75148e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71746e+02 1.31291e+02 3.70161e-06 Step Time 39500 79.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.03068e+01 2.90205e+02 8.34336e+01 6.70060e+01 -6.88228e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68246e+03 -1.50571e+02 -1.90143e+02 -2.26434e+03 1.43833e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64962e+03 1.18888e+03 -4.46074e+03 -4.29677e+03 2.98827e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69229e+02 -3.53159e+02 2.83438e-06 Step Time 40000 80.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.96159e+01 3.21110e+02 8.94281e+01 7.00041e+01 -6.95088e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67137e+03 -3.60992e+01 -1.89073e+02 -2.27285e+03 1.49839e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.49634e+03 1.13719e+03 -4.35915e+03 -4.28726e+03 2.85837e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60623e+02 1.85846e+03 2.56865e-06 Step Time 40500 81.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.59991e+01 3.00843e+02 8.02490e+01 4.80534e+01 -6.76074e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64493e+03 -7.17585e+01 -1.88629e+02 -2.40682e+03 1.26610e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70714e+03 1.23917e+03 -4.46797e+03 -4.29313e+03 3.11469e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.57072e+02 9.17970e+01 3.18373e-06 Step Time 41000 82.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.88000e+01 3.22047e+02 9.21918e+01 6.93657e+01 -7.05803e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69785e+03 -3.82514e+01 -1.89906e+02 -2.46940e+03 1.44933e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71513e+03 1.19683e+03 -4.51830e+03 -4.29517e+03 3.00827e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67321e+02 2.11647e+03 2.58129e-06 Step Time 41500 83.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.88044e+01 2.75699e+02 7.83369e+01 5.35658e+01 -6.87653e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66269e+03 -6.92129e+01 -1.88863e+02 -2.35891e+03 1.39015e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68113e+03 1.16109e+03 -4.52005e+03 -4.29146e+03 2.91842e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.58945e+02 1.50588e+03 2.33466e-06 Step Time 42000 84.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.98765e+01 2.82972e+02 6.79131e+01 5.36155e+01 -6.86698e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67864e+03 5.22520e+01 -1.89146e+02 -2.42372e+03 1.37179e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65456e+03 1.23008e+03 -4.42449e+03 -4.29815e+03 3.09183e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.61210e+02 3.20275e+03 3.04307e-06 Step Time 42500 85.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.93929e+01 3.76928e+02 8.74142e+01 4.73551e+01 -6.76357e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64658e+03 -6.23155e+01 -1.86913e+02 -2.39113e+03 1.35546e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60707e+03 1.15895e+03 -4.44812e+03 -4.28878e+03 2.91306e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.43405e+02 -1.06389e+03 2.46759e-06 Step Time 43000 86.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.63285e+01 3.21364e+02 9.42712e+01 5.01720e+01 -6.71716e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64052e+03 -6.17304e+01 -1.87819e+02 -2.47261e+03 1.35709e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71156e+03 1.19633e+03 -4.51523e+03 -4.28650e+03 3.00701e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.50604e+02 -2.20860e+03 2.36674e-06 Step Time 43500 87.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.49484e+01 2.87998e+02 8.76304e+01 6.21996e+01 -6.91225e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66710e+03 -1.58535e+02 -1.88528e+02 -2.22802e+03 1.51562e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60475e+03 1.07944e+03 -4.52532e+03 -4.29377e+03 2.71319e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56263e+02 -1.08384e+03 2.67834e-06 Step Time 44000 88.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.39133e+01 3.50087e+02 8.10288e+01 4.95715e+01 -6.84947e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66707e+03 -5.49596e+01 -1.90219e+02 -2.30922e+03 1.34004e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.54972e+03 1.19488e+03 -4.35484e+03 -4.28904e+03 3.00337e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69847e+02 -5.67591e+02 3.44507e-06 Step Time 44500 89.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.67697e+01 2.61070e+02 1.14362e+02 5.91092e+01 -6.78851e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65345e+03 -7.33260e+01 -1.90440e+02 -2.43076e+03 1.23242e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75021e+03 1.15884e+03 -4.59137e+03 -4.29013e+03 2.91278e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71625e+02 -1.30565e+03 3.77678e-06 Step Time 45000 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.10316e+01 3.27863e+02 8.98370e+01 4.69435e+01 -6.73123e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64223e+03 1.12149e+01 -1.91442e+02 -2.50020e+03 1.36210e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67751e+03 1.10446e+03 -4.57304e+03 -4.28699e+03 2.77610e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.79742e+02 5.74903e+02 2.63194e-06 Step Time 45500 91.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.54271e+01 3.34792e+02 8.98398e+01 4.24347e+01 -6.70632e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64300e+03 -1.91082e+02 -1.91375e+02 -2.26778e+03 1.34630e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65283e+03 1.17138e+03 -4.48144e+03 -4.28685e+03 2.94430e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.79200e+02 -2.05972e+03 2.83557e-06 Step Time 46000 92.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.89200e+01 3.40870e+02 8.34059e+01 6.28410e+01 -6.83184e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66559e+03 -1.00735e+02 -1.92095e+02 -2.37796e+03 1.29894e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68728e+03 1.03130e+03 -4.65597e+03 -4.28254e+03 2.59221e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.85049e+02 -1.40400e+03 2.20316e-06 Step Time 46500 93.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.78275e+01 3.47226e+02 8.31880e+01 5.27246e+01 -6.80515e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65603e+03 -1.09172e+02 -1.92418e+02 -2.37439e+03 1.38640e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67922e+03 1.18428e+03 -4.49493e+03 -4.28549e+03 2.97673e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.87684e+02 -4.67321e+02 2.93917e-06 Step Time 47000 94.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.68129e+01 2.95712e+02 9.54850e+01 5.47120e+01 -6.79119e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64829e+03 -4.29521e+01 -1.93097e+02 -2.48187e+03 1.52970e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71731e+03 1.20338e+03 -4.51393e+03 -4.28448e+03 3.02474e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.93231e+02 4.56575e+02 2.46043e-06 Step Time 47500 95.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.30117e+01 2.73148e+02 8.27124e+01 6.69311e+01 -7.03948e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.71131e+03 -8.67306e+01 -1.92283e+02 -2.40978e+03 1.47780e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77356e+03 1.24248e+03 -4.53107e+03 -4.28995e+03 3.12302e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.86585e+02 1.63537e+03 2.97189e-06 Step Time 48000 96.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.31561e+01 2.94298e+02 9.95484e+01 6.88751e+01 -6.93031e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68011e+03 -3.75061e+01 -1.90362e+02 -2.47020e+03 1.31112e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72812e+03 1.28884e+03 -4.43928e+03 -4.28841e+03 3.23954e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.70998e+02 1.26017e+03 3.13352e-06 Step Time 48500 97.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.23200e+01 3.05832e+02 6.42749e+01 3.66723e+01 -6.81752e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65669e+03 -8.00643e+01 -1.89354e+02 -2.28743e+03 1.46343e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60491e+03 1.18330e+03 -4.42161e+03 -4.28624e+03 2.97426e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.62881e+02 -1.44409e+00 2.54812e-06 Step Time 49000 98.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.90454e+01 3.47339e+02 8.70463e+01 6.10173e+01 -6.73724e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64418e+03 -7.86851e+01 -1.88791e+02 -2.46151e+03 1.37244e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68822e+03 1.22482e+03 -4.46340e+03 -4.28320e+03 3.07862e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.58370e+02 -1.15511e+03 3.15123e-06 Step Time 49500 99.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.56818e+01 3.51628e+02 7.31889e+01 6.17981e+01 -6.88700e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68347e+03 -1.29290e+02 -1.87052e+02 -2.33690e+03 1.54116e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65719e+03 1.20574e+03 -4.45146e+03 -4.28752e+03 3.03065e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.44504e+02 -1.49860e+03 3.26943e-06 Step Time 50000 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.99457e+01 3.28027e+02 8.90148e+01 5.35886e+01 -6.86697e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68196e+03 1.41357e+01 -1.88353e+02 -2.42617e+03 1.37880e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64076e+03 1.13899e+03 -4.50176e+03 -4.28754e+03 2.86289e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.54862e+02 8.29680e+02 2.66872e-06 Step Time 50500 101.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.48702e+01 2.89744e+02 7.70977e+01 5.26183e+01 -6.82357e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65730e+03 -9.26472e+01 -1.90517e+02 -2.37142e+03 1.42542e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71183e+03 1.05398e+03 -4.65785e+03 -4.28727e+03 2.64920e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.72252e+02 -9.18544e+02 2.48520e-06 Step Time 51000 102.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.34062e+01 3.21572e+02 6.89146e+01 5.42252e+01 -6.83327e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66523e+03 -8.09380e+01 -1.91557e+02 -2.36467e+03 1.32409e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66871e+03 1.24000e+03 -4.42871e+03 -4.28564e+03 3.11677e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.80674e+02 4.77369e+02 3.79861e-06 Step Time 51500 103.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.20297e+01 3.30649e+02 5.87590e+01 3.75717e+01 -6.79119e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64770e+03 -6.57092e+01 -1.90365e+02 -2.43703e+03 1.25273e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.73331e+03 1.12951e+03 -4.60380e+03 -4.28573e+03 2.83907e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71018e+02 1.41512e+03 2.39087e-06 Step Time 52000 104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.67050e+01 2.87884e+02 9.22436e+01 5.75616e+01 -6.91233e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67233e+03 -2.33113e+01 -1.90101e+02 -2.41699e+03 1.50956e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66430e+03 1.12728e+03 -4.53703e+03 -4.28598e+03 2.83344e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.68893e+02 9.96185e+02 3.03227e-06 Step Time 52500 105.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.82770e+01 2.76486e+02 8.45889e+01 6.28813e+01 -6.94113e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68599e+03 -3.75960e+01 -1.91089e+02 -2.49662e+03 1.34665e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78133e+03 1.16002e+03 -4.62132e+03 -4.28491e+03 2.91573e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76879e+02 4.33785e+02 2.96540e-06 Step Time 53000 106.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.36095e+01 2.43213e+02 8.88876e+01 7.53504e+01 -6.98134e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69809e+03 -8.94930e+01 -1.90868e+02 -2.34063e+03 1.36981e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72802e+03 1.20047e+03 -4.52754e+03 -4.28818e+03 3.01743e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.75089e+02 3.06214e+01 2.84721e-06 Step Time 53500 107.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.80584e+01 3.38377e+02 9.63547e+01 5.49924e+01 -6.73827e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63813e+03 -1.43576e+01 -1.91470e+02 -2.56398e+03 1.33252e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72364e+03 1.16689e+03 -4.55675e+03 -4.27953e+03 2.93302e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.79969e+02 7.76549e+02 2.88743e-06 Step Time 54000 108.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.76263e+01 3.20239e+02 1.03930e+02 5.76777e+01 -6.81838e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66425e+03 1.33569e+01 -1.90194e+02 -2.45579e+03 1.45343e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61888e+03 1.28187e+03 -4.33701e+03 -4.28477e+03 3.22201e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69643e+02 2.00127e+03 3.54972e-06 Step Time 54500 109.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.93927e+01 2.90192e+02 8.75433e+01 5.52767e+01 -6.94916e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66969e+03 -1.28341e+02 -1.88700e+02 -2.33983e+03 1.35922e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70518e+03 1.19971e+03 -4.50547e+03 -4.28579e+03 3.01551e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.57638e+02 2.39855e+02 2.30832e-06 Step Time 55000 110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.19250e+01 3.37889e+02 8.43072e+01 4.26569e+01 -6.79483e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65372e+03 -1.32027e+02 -1.89741e+02 -2.34027e+03 1.57896e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63787e+03 1.21824e+03 -4.41963e+03 -4.28123e+03 3.06209e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.65995e+02 -1.23260e+03 2.25264e-06 Step Time 55500 111.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.63524e+01 3.22167e+02 7.95185e+01 6.48100e+01 -6.98051e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68237e+03 -4.28675e+01 -1.89358e+02 -2.43499e+03 1.26838e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70688e+03 1.07245e+03 -4.63443e+03 -4.28390e+03 2.69563e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.62913e+02 1.39125e+03 2.47220e-06 Step Time 56000 112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.81233e+01 3.03758e+02 1.07531e+02 6.77318e+01 -6.90879e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67767e+03 -1.17441e+01 -1.89023e+02 -2.59387e+03 1.33985e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.80808e+03 1.16566e+03 -4.64242e+03 -4.28490e+03 2.92992e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60227e+02 8.16149e+02 2.97659e-06 Step Time 56500 113.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.27943e+01 3.09103e+02 1.03682e+02 6.45843e+01 -6.94281e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66496e+03 -3.28352e+01 -1.90174e+02 -2.42264e+03 1.44622e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64277e+03 1.18583e+03 -4.45694e+03 -4.28407e+03 2.98061e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69480e+02 6.84459e+02 3.71878e-06 Step Time 57000 114.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.88337e+01 3.43360e+02 8.15904e+01 4.42726e+01 -6.84343e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65718e+03 -1.36788e+02 -1.91331e+02 -2.33333e+03 1.37259e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67016e+03 1.21124e+03 -4.45892e+03 -4.28546e+03 3.04449e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.78843e+02 -1.17848e+03 3.17504e-06 Step Time 57500 115.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.25715e+01 3.32195e+02 8.93127e+01 6.76774e+01 -6.79550e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66898e+03 -8.97144e+01 -1.91009e+02 -2.40197e+03 1.38087e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64863e+03 1.20545e+03 -4.44319e+03 -4.27375e+03 3.02993e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76230e+02 1.30397e+02 3.04120e-06 Step Time 58000 116.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.23988e+01 3.21673e+02 7.92234e+01 4.89940e+01 -6.85475e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66869e+03 -3.41431e+00 -1.89811e+02 -2.46566e+03 1.27101e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69504e+03 1.27394e+03 -4.42110e+03 -4.28105e+03 3.20208e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66557e+02 5.23723e+02 3.02722e-06 Step Time 58500 117.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.29537e+01 3.37402e+02 7.78130e+01 4.57448e+01 -6.78020e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67846e+03 -4.00774e+01 -1.88911e+02 -2.37209e+03 1.41316e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61109e+03 1.14207e+03 -4.46903e+03 -4.28359e+03 2.87062e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.59324e+02 1.31420e+03 2.71613e-06 Step Time 59000 118.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.97560e+01 2.96758e+02 8.24893e+01 5.36993e+01 -6.83210e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65370e+03 -1.21707e+02 -1.90665e+02 -2.32425e+03 1.44991e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68945e+03 1.15389e+03 -4.53557e+03 -4.28113e+03 2.90033e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.73442e+02 -1.84329e+03 3.08924e-06 Step Time 59500 119.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.19420e+01 3.48394e+02 7.65722e+01 4.90735e+01 -6.94690e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66833e+03 -1.92092e+01 -1.89118e+02 -2.51012e+03 1.39759e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71798e+03 1.11785e+03 -4.60013e+03 -4.27647e+03 2.80975e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60990e+02 1.41479e+03 2.66580e-06 Step Time 60000 120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.37389e+01 3.37629e+02 1.09382e+02 5.42939e+01 -6.88052e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65833e+03 -8.98556e+01 -1.88564e+02 -2.40951e+03 1.56637e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64145e+03 1.11599e+03 -4.52547e+03 -4.27801e+03 2.80507e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56551e+02 -3.70936e+02 2.60436e-06 Step Time 60500 121.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.97749e+01 2.95520e+02 8.52937e+01 5.03411e+01 -6.83581e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66161e+03 -1.07691e+02 -1.89180e+02 -2.41039e+03 1.45382e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.73940e+03 1.17547e+03 -4.56393e+03 -4.27696e+03 2.95458e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.61487e+02 2.30234e+02 3.96872e-06 Step Time 61000 122.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.32597e+01 4.09399e+02 9.37194e+01 4.77386e+01 -6.72582e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64842e+03 -9.60843e+01 -1.90457e+02 -2.35606e+03 1.48292e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.53535e+03 1.29676e+03 -4.23858e+03 -4.27728e+03 3.25945e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71767e+02 -1.79141e+02 3.33821e-06 Step Time 61500 123.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.64330e+01 3.21509e+02 9.19389e+01 6.21648e+01 -7.05074e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69101e+03 -5.82161e+01 -1.90480e+02 -2.46656e+03 1.48659e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74261e+03 1.12060e+03 -4.62201e+03 -4.27226e+03 2.81666e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71947e+02 -4.71426e+02 2.23874e-06 Step Time 62000 124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.85164e+01 3.35819e+02 7.37387e+01 5.04868e+01 -6.75663e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65642e+03 -1.01407e+02 -1.90321e+02 -2.43332e+03 1.44992e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74468e+03 1.17099e+03 -4.57368e+03 -4.27771e+03 2.94333e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.70662e+02 -2.17616e+02 2.91195e-06 Step Time 62500 125.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.60387e+01 2.52402e+02 9.50417e+01 5.50576e+01 -6.75513e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64935e+03 -4.28042e+01 -1.90479e+02 -2.50354e+03 1.30477e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.81392e+03 1.09588e+03 -4.71803e+03 -4.27718e+03 2.75454e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71945e+02 -8.86078e+02 2.84515e-06 Step Time 63000 126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.36867e+01 3.49284e+02 7.99337e+01 6.02906e+01 -6.86600e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66542e+03 -1.91381e+02 -1.90428e+02 -2.24406e+03 1.50684e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60427e+03 1.21285e+03 -4.39142e+03 -4.27332e+03 3.04853e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.71533e+02 -1.68758e+03 3.75936e-06 Step Time 63500 127.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.97116e+01 3.26432e+02 7.29530e+01 4.83268e+01 -6.78183e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66688e+03 -3.06833e+01 -1.91595e+02 -2.44637e+03 1.31388e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69350e+03 1.15898e+03 -4.53453e+03 -4.27599e+03 2.91313e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.80986e+02 1.53488e+03 2.39554e-06 Step Time 64000 128.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.84001e+01 3.42200e+02 9.06315e+01 4.45340e+01 -6.82570e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66049e+03 -9.67291e+01 -1.91068e+02 -2.37613e+03 1.44646e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64084e+03 1.12858e+03 -4.51226e+03 -4.26959e+03 2.83671e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76709e+02 -3.84202e+02 2.98956e-06 Step Time 64500 129.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.07885e+01 3.13122e+02 9.32221e+01 5.48586e+01 -6.87756e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67506e+03 -7.75297e+01 -1.91972e+02 -2.41335e+03 1.30177e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72263e+03 1.14964e+03 -4.57299e+03 -4.27602e+03 2.88965e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.84046e+02 8.02209e+02 3.24600e-06 Step Time 65000 130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.50201e+01 2.90461e+02 9.52553e+01 6.63575e+01 -6.92973e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68427e+03 -1.42233e+02 -1.91977e+02 -2.36437e+03 1.40789e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74190e+03 1.07671e+03 -4.66518e+03 -4.27153e+03 2.70635e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.84088e+02 9.14690e+02 2.16261e-06 Step Time 65500 131.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.38993e+01 3.62176e+02 9.32429e+01 5.98823e+01 -6.93050e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67857e+03 -5.52303e+01 -1.90701e+02 -2.40406e+03 1.42932e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63336e+03 1.27244e+03 -4.36092e+03 -4.27229e+03 3.19831e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.73732e+02 -2.11584e+02 3.16345e-06 Step Time 66000 132.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.60828e+01 3.56626e+02 7.43541e+01 5.53749e+01 -6.88755e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67321e+03 -1.35890e+02 -1.92558e+02 -2.39352e+03 1.44203e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70543e+03 1.11895e+03 -4.58648e+03 -4.26445e+03 2.81252e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.88831e+02 -2.07216e+03 2.67030e-06 Step Time 66500 133.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.00494e+01 3.66899e+02 8.93742e+01 5.40478e+01 -6.79851e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65985e+03 -9.03003e+01 -1.92574e+02 -2.42309e+03 1.37218e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66502e+03 1.17062e+03 -4.49441e+03 -4.26977e+03 2.94238e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.88960e+02 -3.42785e+02 3.59801e-06 Step Time 67000 134.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.02307e+01 2.85264e+02 7.20685e+01 5.43102e+01 -6.93901e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67927e+03 -1.15590e+02 -1.91894e+02 -2.44319e+03 1.24211e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.85080e+03 1.17622e+03 -4.67458e+03 -4.27522e+03 2.95646e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.83412e+02 -6.67133e+02 3.02551e-06 Step Time 67500 135.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.46792e+01 3.34562e+02 8.10693e+01 4.07164e+01 -6.80207e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65222e+03 -3.64582e+00 -1.93542e+02 -2.47667e+03 1.29862e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69199e+03 1.11822e+03 -4.57377e+03 -4.26666e+03 2.81067e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.96881e+02 -3.20160e+02 3.08393e-06 Step Time 68000 136.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.62354e+01 3.31412e+02 7.64161e+01 4.48956e+01 -6.77960e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65311e+03 -1.24518e+02 -1.93780e+02 -2.34989e+03 1.23485e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70562e+03 1.21886e+03 -4.48676e+03 -4.27020e+03 3.06365e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.98837e+02 -3.37251e+02 3.71033e-06 Step Time 68500 137.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.65518e+01 3.19907e+02 6.81159e+01 5.13541e+01 -7.00642e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68962e+03 -1.03784e+02 -1.91758e+02 -2.31522e+03 1.44413e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66704e+03 1.20946e+03 -4.45758e+03 -4.27151e+03 3.04002e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.82310e+02 2.00146e+03 2.94581e-06 Step Time 69000 138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.15483e+01 3.26474e+02 9.34444e+01 5.70831e+01 -6.87557e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66196e+03 -4.82663e+01 -1.90612e+02 -2.46090e+03 1.32084e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69798e+03 1.12915e+03 -4.56883e+03 -4.26609e+03 2.83816e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.73015e+02 1.01260e+03 2.25910e-06 Step Time 69500 139.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.86166e+01 3.19371e+02 8.88933e+01 6.85606e+01 -6.89675e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67470e+03 -7.37981e+01 -1.89115e+02 -2.31386e+03 1.31281e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60165e+03 1.20771e+03 -4.39394e+03 -4.26834e+03 3.03562e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60966e+02 5.44936e+02 3.43057e-06 Step Time 70000 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.03615e+01 3.94318e+02 1.00120e+02 6.95745e+01 -6.89409e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68393e+03 -2.87720e+01 -1.89440e+02 -2.49666e+03 1.40207e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66111e+03 1.23578e+03 -4.42533e+03 -4.26699e+03 3.10617e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.63571e+02 -2.78678e+02 3.60835e-06 Step Time 70500 141.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.21791e+01 3.12071e+02 6.54698e+01 4.67407e+01 -6.81864e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65655e+03 -3.08802e+01 -1.89870e+02 -2.48242e+03 1.38233e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74185e+03 1.09811e+03 -4.64374e+03 -4.26289e+03 2.76014e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67032e+02 7.88510e+01 2.35235e-06 Step Time 71000 142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.79839e+01 3.60977e+02 9.19300e+01 5.49475e+01 -6.99605e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.70049e+03 -1.06620e+02 -1.90193e+02 -2.41904e+03 1.37474e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70002e+03 1.16516e+03 -4.53486e+03 -4.26486e+03 2.92865e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69635e+02 1.17134e+03 3.16480e-06 Step Time 71500 143.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.54487e+01 3.53785e+02 1.05334e+02 6.88485e+01 -6.59551e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67586e+03 -1.19956e+02 -1.91054e+02 -2.39982e+03 1.51626e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64825e+03 1.12108e+03 -4.52717e+03 -4.26071e+03 2.81786e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76594e+02 -1.18132e+03 3.26890e-06 Step Time 72000 144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.43973e+01 3.43615e+02 8.52864e+01 5.07933e+01 -7.05242e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.70129e+03 -6.09020e+01 -1.89940e+02 -2.41109e+03 1.26397e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68979e+03 1.18624e+03 -4.50354e+03 -4.26783e+03 2.98166e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67592e+02 1.17111e+03 2.64895e-06 Step Time 72500 145.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.92252e+01 3.84884e+02 7.99771e+01 5.41335e+01 -6.94677e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68201e+03 -7.70608e+01 -1.89973e+02 -2.41648e+03 1.33613e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65064e+03 1.12055e+03 -4.53009e+03 -4.25766e+03 2.81654e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67858e+02 -9.52213e+01 2.43908e-06 Step Time 73000 146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.33535e+01 3.45202e+02 8.62590e+01 5.42141e+01 -6.84996e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67901e+03 -9.79370e+01 -1.89856e+02 -2.31639e+03 1.31359e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58965e+03 1.25321e+03 -4.33644e+03 -4.25858e+03 3.14998e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66916e+02 -3.73173e+01 3.18233e-06 Step Time 73500 147.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.40686e+01 3.25147e+02 9.35900e+01 6.29374e+01 -6.78284e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64456e+03 1.78627e+01 -1.91383e+02 -2.51680e+03 1.30556e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66537e+03 1.21028e+03 -4.45509e+03 -4.26080e+03 3.04207e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.79265e+02 8.44623e+02 2.91848e-06 Step Time 74000 148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.62862e+01 3.52836e+02 9.35138e+01 4.80814e+01 -6.75186e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64939e+03 -3.22557e+01 -1.89446e+02 -2.55396e+03 1.23284e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76781e+03 1.17096e+03 -4.59685e+03 -4.26167e+03 2.94324e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.63618e+02 -5.17635e+02 3.59048e-06 Step Time 74500 149.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.61583e+01 3.49540e+02 7.92352e+01 5.76229e+01 -6.90164e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67128e+03 -1.07800e+02 -1.91701e+02 -2.36742e+03 1.43311e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65923e+03 1.18200e+03 -4.47723e+03 -4.25927e+03 2.97099e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.81845e+02 -2.47008e+02 3.05076e-06 Step Time 75000 150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.22942e+01 3.15882e+02 7.66743e+01 4.22601e+01 -6.73905e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65032e+03 -7.54577e+01 -1.92435e+02 -2.51755e+03 1.21091e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.84430e+03 1.28860e+03 -4.55570e+03 -4.26437e+03 3.23894e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.87824e+02 -1.12124e+03 2.97870e-06 Step Time 75500 151.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.96683e+01 3.87903e+02 6.78380e+01 4.44954e+01 -6.84367e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68251e+03 -2.36027e+01 -1.92701e+02 -2.49367e+03 1.34345e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69507e+03 1.23645e+03 -4.45862e+03 -4.25944e+03 3.10785e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.89997e+02 1.43618e+03 2.57460e-06 Step Time 76000 152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.11063e+01 3.50403e+02 7.48822e+01 4.41148e+01 -6.67355e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63156e+03 -3.17665e+01 -1.92358e+02 -2.53013e+03 1.45155e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71683e+03 1.19978e+03 -4.51704e+03 -4.25409e+03 3.01569e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.87199e+02 1.09969e+02 2.50140e-06 Step Time 76500 153.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.29594e+01 3.04596e+02 7.15419e+01 5.60658e+01 -6.76185e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65588e+03 -7.10100e+01 -1.90191e+02 -2.36244e+03 1.24550e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68657e+03 1.21864e+03 -4.46793e+03 -4.26120e+03 3.06309e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69618e+02 1.05807e+02 3.17182e-06 Step Time 77000 154.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.47085e+01 2.93520e+02 9.47603e+01 6.21224e+01 -6.90140e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66852e+03 -8.13305e+01 -1.89748e+02 -2.35961e+03 1.22081e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66892e+03 1.16787e+03 -4.50105e+03 -4.25576e+03 2.93546e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66047e+02 4.09962e+02 2.71028e-06 Step Time 77500 155.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.35400e+01 3.92345e+02 8.37567e+01 5.30268e+01 -6.90520e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67410e+03 -1.51265e+02 -1.88949e+02 -2.26345e+03 1.49190e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55281e+03 1.15457e+03 -4.39825e+03 -4.25708e+03 2.90204e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.59631e+02 5.91295e+02 2.83014e-06 Step Time 78000 156.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.51524e+01 3.51145e+02 8.37993e+01 5.60419e+01 -6.85391e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66276e+03 -1.48286e+02 -1.88616e+02 -2.36498e+03 1.28732e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68662e+03 1.09692e+03 -4.58970e+03 -4.25160e+03 2.75715e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56965e+02 -2.16959e+03 2.49921e-06 Step Time 78500 157.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.19103e+01 3.53241e+02 9.74905e+01 5.94998e+01 -6.87819e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66906e+03 -1.02175e+02 -1.88470e+02 -2.41852e+03 1.25038e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68792e+03 1.17141e+03 -4.51651e+03 -4.25773e+03 2.94437e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.55795e+02 -1.13047e+03 2.85454e-06 Step Time 79000 158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.02900e+01 3.05959e+02 9.78773e+01 5.65544e+01 -6.88326e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66864e+03 -1.33139e+02 -1.88552e+02 -2.35349e+03 1.40473e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69955e+03 1.14695e+03 -4.55260e+03 -4.25494e+03 2.88289e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56451e+02 -3.00668e+03 2.78543e-06 Step Time 79500 159.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.99985e+01 2.90141e+02 1.01692e+02 6.80196e+01 -6.88730e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66336e+03 -3.93419e+01 -1.88808e+02 -2.44808e+03 1.60925e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67570e+03 1.25806e+03 -4.41764e+03 -4.26330e+03 3.16217e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.58501e+02 1.42929e+03 3.30966e-06 Step Time 80000 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.78261e+01 2.76250e+02 9.29378e+01 6.82806e+01 -6.83767e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65786e+03 -2.81758e+01 -1.86673e+02 -2.40551e+03 1.34806e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67495e+03 1.24850e+03 -4.42645e+03 -4.25442e+03 3.13815e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.41502e+02 -1.80711e+03 2.77692e-06 Step Time 80500 161.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.90726e+01 3.71578e+02 9.33509e+01 4.99345e+01 -6.75353e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65969e+03 -1.19175e+02 -1.87970e+02 -2.38485e+03 1.27921e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66658e+03 1.15447e+03 -4.51211e+03 -4.25715e+03 2.90180e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.51809e+02 -2.32229e+03 2.75361e-06 Step Time 81000 162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.55453e+01 3.32302e+02 7.72991e+01 5.10763e+01 -6.70051e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68235e+03 -5.01683e+01 -1.88748e+02 -2.48012e+03 1.32151e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.73971e+03 1.16797e+03 -4.57174e+03 -4.25622e+03 2.93573e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.58026e+02 -2.65767e+00 3.17374e-06 Step Time 81500 163.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.79809e+01 3.14797e+02 8.13614e+01 5.12832e+01 -6.83732e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65583e+03 -5.78968e+01 -1.89920e+02 -2.41396e+03 1.35345e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66368e+03 1.16066e+03 -4.50302e+03 -4.25039e+03 2.91734e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67437e+02 5.65783e+02 2.72925e-06 Step Time 82000 164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.35765e+01 3.03450e+02 8.71477e+01 4.87949e+01 -7.02117e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68566e+03 -6.95915e+01 -1.90114e+02 -2.42420e+03 1.16782e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74684e+03 1.23170e+03 -4.51514e+03 -4.25243e+03 3.09592e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.68993e+02 1.68710e+03 2.86665e-06 Step Time 82500 165.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.79786e+01 2.93910e+02 8.63829e+01 5.50771e+01 -6.77914e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66322e+03 -1.05311e+02 -1.89951e+02 -2.39702e+03 1.35607e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72333e+03 1.21312e+03 -4.51021e+03 -4.25209e+03 3.04922e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67682e+02 -1.66842e+02 2.71361e-06 Step Time 83000 166.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.84160e+01 3.72485e+02 1.16058e+02 5.83451e+01 -6.89195e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67175e+03 -7.95301e+01 -1.89585e+02 -2.47604e+03 1.40912e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67758e+03 1.23359e+03 -4.44399e+03 -4.25127e+03 3.10067e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.64740e+02 1.37959e+02 3.73689e-06 Step Time 83500 167.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.88636e+01 2.99519e+02 7.71920e+01 5.34130e+01 -6.88533e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67165e+03 8.44986e+00 -1.91264e+02 -2.50301e+03 1.36596e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71878e+03 1.22551e+03 -4.49327e+03 -4.25240e+03 3.08036e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.78292e+02 1.26177e+02 3.03858e-06 Step Time 84000 168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.48684e+01 3.55834e+02 7.73843e+01 4.40016e+01 -6.63548e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63176e+03 -6.41842e+01 -1.90906e+02 -2.46245e+03 1.52695e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68116e+03 1.15322e+03 -4.52794e+03 -4.25090e+03 2.89865e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.75397e+02 -4.72915e+02 3.43867e-06 Step Time 84500 169.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.54738e+01 3.35640e+02 9.56183e+01 6.16394e+01 -6.79445e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66292e+03 -1.07794e+02 -1.92043e+02 -2.41467e+03 1.41390e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70446e+03 1.16059e+03 -4.54387e+03 -4.24812e+03 2.91718e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.84630e+02 -9.83603e+02 2.61063e-06 Step Time 85000 170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.74560e+01 3.90303e+02 1.10013e+02 7.33816e+01 -6.98922e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69003e+03 -1.26059e+02 -1.90523e+02 -2.38410e+03 1.42674e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63387e+03 1.16418e+03 -4.46969e+03 -4.24601e+03 2.92620e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.72299e+02 -1.11571e+03 3.33102e-06 Step Time 85500 171.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.57469e+01 4.10585e+02 8.25302e+01 6.12283e+01 -6.85466e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68236e+03 -7.17241e+01 -1.89195e+02 -2.43186e+03 1.43873e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62803e+03 1.09944e+03 -4.52859e+03 -4.24603e+03 2.76348e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.61605e+02 2.94022e+02 2.91140e-06 Step Time 86000 172.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.67880e+01 3.49088e+02 7.33345e+01 5.84142e+01 -6.98869e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67206e+03 -1.18180e+02 -1.89763e+02 -2.38207e+03 1.24581e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70685e+03 1.17630e+03 -4.53055e+03 -4.24810e+03 2.95666e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.66171e+02 -9.45239e+00 3.25066e-06 Step Time 86500 173.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.75131e+01 3.58511e+02 8.76743e+01 3.89662e+01 -6.71185e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63754e+03 -9.35816e+01 -1.89077e+02 -2.49268e+03 1.23009e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75392e+03 1.18770e+03 -4.56622e+03 -4.24785e+03 2.98531e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60656e+02 -1.57238e+03 3.69846e-06 Step Time 87000 174.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.36491e+01 3.61500e+02 9.10745e+01 6.05795e+01 -6.80594e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67417e+03 -2.90503e+01 -1.91047e+02 -2.50011e+03 1.47590e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66680e+03 1.19863e+03 -4.46817e+03 -4.24798e+03 3.01279e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76538e+02 1.04540e+03 3.05491e-06 Step Time 87500 175.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.77278e+01 3.72221e+02 9.57748e+01 6.71722e+01 -6.77434e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65096e+03 3.66882e+01 -1.89898e+02 -2.53027e+03 1.47325e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60099e+03 1.21191e+03 -4.38908e+03 -4.24321e+03 3.04617e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67253e+02 6.40615e+02 3.00147e-06 Step Time 88000 176.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.91847e+01 3.35872e+02 7.47442e+01 5.16806e+01 -6.79275e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65799e+03 -9.88089e+01 -1.90255e+02 -2.35760e+03 1.43351e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65662e+03 1.11693e+03 -4.53969e+03 -4.24440e+03 2.80744e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.70133e+02 -1.23821e+03 2.76673e-06 Step Time 88500 177.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.58850e+01 3.13274e+02 8.17002e+01 5.33722e+01 -6.65623e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64829e+03 -4.25214e+01 -1.90881e+02 -2.46676e+03 1.43884e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67700e+03 1.17928e+03 -4.49771e+03 -4.25123e+03 2.96416e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.75190e+02 -3.83608e+02 3.38152e-06 Step Time 89000 178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.29289e+01 2.93666e+02 7.42150e+01 4.36280e+01 -6.79027e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64908e+03 -1.44308e+01 -1.88897e+02 -2.51939e+03 1.29033e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78511e+03 1.18641e+03 -4.59870e+03 -4.25023e+03 2.98207e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.59216e+02 5.01289e+02 2.71631e-06 Step Time 89500 179.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.18705e+01 3.42415e+02 1.02114e+02 4.23190e+01 -6.77633e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64781e+03 -1.46691e+02 -1.89594e+02 -2.36621e+03 1.34617e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64374e+03 1.17009e+03 -4.47365e+03 -4.24670e+03 2.94106e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.64813e+02 -5.45205e+02 2.93347e-06 Step Time 90000 180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.64857e+01 3.51938e+02 9.32574e+01 6.67694e+01 -6.81990e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67777e+03 -4.45800e+01 -1.89105e+02 -2.45012e+03 1.24024e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67592e+03 1.17783e+03 -4.49808e+03 -4.24582e+03 2.96052e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60881e+02 -5.29536e+02 2.96827e-06 Step Time 90500 181.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.28654e+01 3.10973e+02 1.00157e+02 6.17849e+01 -6.85377e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68338e+03 -9.01183e+01 -1.90734e+02 -2.38549e+03 1.30129e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69067e+03 1.23909e+03 -4.45158e+03 -4.24959e+03 3.11448e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.74000e+02 8.31130e+02 3.14935e-06 Step Time 91000 182.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.94594e+01 3.04586e+02 9.98375e+01 6.52510e+01 -6.95350e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67923e+03 -8.14611e+01 -1.91317e+02 -2.38046e+03 1.31285e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66901e+03 1.25764e+03 -4.41137e+03 -4.24961e+03 3.16112e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.78724e+02 1.16216e+03 2.81227e-06 Step Time 91500 183.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.66358e+01 3.13227e+02 1.06398e+02 4.91375e+01 -6.62318e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.62382e+03 -9.66024e+01 -1.90126e+02 -2.40279e+03 1.33296e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68127e+03 1.09018e+03 -4.59109e+03 -4.24218e+03 2.74020e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.69091e+02 -1.88817e+03 2.36497e-06 Step Time 92000 184.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.43915e+01 3.37610e+02 1.00486e+02 4.76309e+01 -6.87714e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66326e+03 -1.02490e+02 -1.90053e+02 -2.30832e+03 1.21556e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61933e+03 1.19109e+03 -4.42824e+03 -4.24196e+03 2.99383e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.68508e+02 -4.69227e+02 3.24357e-06 Step Time 92500 185.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.45853e+01 3.72484e+02 8.61892e+01 5.39361e+01 -6.84170e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68151e+03 -2.51579e+01 -1.90875e+02 -2.57330e+03 1.30456e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77003e+03 1.16371e+03 -4.60632e+03 -4.24713e+03 2.92501e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.75145e+02 1.79550e+03 2.90585e-06 Step Time 93000 186.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.14336e+01 3.39168e+02 9.33870e+01 5.33245e+01 -6.84161e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65430e+03 -1.74152e+02 -1.91079e+02 -2.23694e+03 1.38707e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59730e+03 1.20605e+03 -4.39125e+03 -4.25022e+03 3.03143e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.76799e+02 -1.46903e+03 3.50924e-06 Step Time 93500 187.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.48216e+01 3.22999e+02 7.95755e+01 4.32330e+01 -6.85570e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66302e+03 -8.36477e+01 -1.90532e+02 -2.33311e+03 1.27379e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63916e+03 1.15281e+03 -4.48634e+03 -4.24543e+03 2.89763e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.72373e+02 1.24034e+02 3.61017e-06 Step Time 94000 188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.22623e+01 3.36187e+02 8.21100e+01 5.82876e+01 -6.91354e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66605e+03 -1.19155e+02 -1.89516e+02 -2.29655e+03 1.35505e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60383e+03 1.17703e+03 -4.42679e+03 -4.24255e+03 2.95850e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.64186e+02 1.24422e+03 3.31460e-06 Step Time 94500 189.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.61514e+01 3.25130e+02 1.04685e+02 7.00344e+01 -7.01215e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68998e+03 -1.46881e+02 -1.88263e+02 -2.29017e+03 1.41002e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60529e+03 1.26893e+03 -4.33636e+03 -4.23832e+03 3.18950e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.54143e+02 -5.61852e+02 3.90489e-06 Step Time 95000 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.73330e+01 3.75610e+02 9.51704e+01 6.64374e+01 -6.91188e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66421e+03 -9.70849e+01 -1.90062e+02 -2.54103e+03 1.45935e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77881e+03 1.17526e+03 -4.60355e+03 -4.23838e+03 2.95406e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.68573e+02 -2.07728e+03 3.71871e-06 Step Time 95500 191.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.03968e+01 3.43968e+02 1.08045e+02 7.45034e+01 -6.89956e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66511e+03 1.33150e+01 -1.87910e+02 -2.49218e+03 1.32365e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62951e+03 1.15994e+03 -4.46958e+03 -4.23925e+03 2.91554e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.51332e+02 2.92903e+01 3.38523e-06 Step Time 96000 192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.41031e+01 2.80656e+02 1.00162e+02 5.32440e+01 -6.84455e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66912e+03 -1.57210e+02 -1.87216e+02 -2.23424e+03 1.55940e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60053e+03 1.23549e+03 -4.36504e+03 -4.24258e+03 3.10543e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.45805e+02 -1.05938e+03 3.66427e-06 Step Time 96500 193.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.16551e+01 3.03834e+02 8.11654e+01 5.92830e+01 -6.92655e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66439e+03 -6.10727e+01 -1.86888e+02 -2.35245e+03 1.33820e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65197e+03 1.20607e+03 -4.44590e+03 -4.24466e+03 3.03149e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.43206e+02 7.98693e+02 3.34449e-06 Step Time 97000 194.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.06202e+01 3.52151e+02 7.12430e+01 4.89139e+01 -6.86027e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67025e+03 -8.41842e+01 -1.87637e+02 -2.32647e+03 1.44000e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59848e+03 1.15461e+03 -4.44387e+03 -4.24073e+03 2.90215e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.49158e+02 -6.91346e+01 2.75555e-06 Step Time 97500 195.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.24781e+01 2.87536e+02 8.37311e+01 5.46257e+01 -6.69035e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65293e+03 -6.08687e+01 -1.88515e+02 -2.38653e+03 1.35860e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.69131e+03 1.18692e+03 -4.50439e+03 -4.24174e+03 2.98335e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.56160e+02 -9.45645e+02 2.83588e-06 Step Time 98000 196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.40157e+01 3.44717e+02 8.85497e+01 4.98992e+01 -6.78228e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64449e+03 -9.42991e+01 -1.88448e+02 -2.44289e+03 1.26280e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72345e+03 1.25314e+03 -4.47031e+03 -4.23979e+03 3.14981e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.55622e+02 -2.09784e+03 3.20495e-06 Step Time 98500 197.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.52381e+01 3.39853e+02 9.82738e+01 7.82321e+01 -7.01266e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.70459e+03 -5.00802e+01 -1.88724e+02 -2.35754e+03 1.34684e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60166e+03 1.18338e+03 -4.41828e+03 -4.24331e+03 2.97446e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.57830e+02 -8.73872e+01 2.77681e-06 Step Time 99000 198.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.46328e+01 3.63446e+02 8.15828e+01 5.90501e+01 -6.87666e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67028e+03 3.21917e+01 -1.88175e+02 -2.54977e+03 1.18062e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70614e+03 1.17075e+03 -4.53538e+03 -4.24128e+03 2.94273e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.53443e+02 1.18873e+03 2.76960e-06 Step Time 99500 199.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.77995e+01 3.01193e+02 8.17427e+01 6.72723e+01 -6.82694e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65615e+03 -7.17783e+01 -1.89048e+02 -2.39058e+03 1.47250e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65912e+03 1.21422e+03 -4.44490e+03 -4.24056e+03 3.05197e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.60429e+02 -7.85300e+02 3.01091e-06 Step Time 100000 200.00000 Writing checkpoint, step 100000 at Thu Apr 28 23:06:12 2022 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.82133e+01 3.55348e+02 1.07938e+02 6.20592e+01 -6.83316e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66804e+03 -1.27726e+02 -1.88868e+02 -2.39225e+03 1.30651e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66950e+03 1.14432e+03 -4.52518e+03 -4.23677e+03 2.87628e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.58979e+02 -1.26904e+03 3.93592e-06 Energy conservation over simulation part #1 of length 200 ns, time 0 to 200 ns Conserved energy drift: 8.80e-04 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 100001 steps using 1001 frames Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.72786e+01 3.24822e+02 8.81861e+01 5.67466e+01 -6.86276e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66865e+03 -7.41106e+01 -1.89906e+02 -2.40837e+03 1.37292e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68357e+03 1.18373e+03 -4.49984e+03 -4.27975e+03 2.97535e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.67371e+02 -4.03144e+01 0.00000e+00 Box-X Box-Y Box-Z 1.60361e+00 1.60361e+00 1.60361e+00 Total Virial (kJ/mol) 4.02828e+02 -9.09760e+00 -2.62094e+00 -9.09761e+00 3.97231e+02 -6.43354e+00 -2.62095e+00 -6.43348e+00 3.99010e+02 Pressure (bar) -6.69534e+01 6.77656e+01 2.39692e+01 6.77656e+01 -1.94087e+01 4.99376e+01 2.39692e+01 4.99371e+01 -3.45811e+01 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 281.145656 2530.311 0.3 NxN Ewald Elec. + LJ [F] 7477.925120 493543.058 59.4 NxN Ewald Elec. + LJ [V&F] 75.594096 8088.568 1.0 NxN Ewald Elec. [F] 4195.396000 255919.156 30.8 NxN Ewald Elec. [V&F] 42.402192 3561.784 0.4 1,4 nonbonded interactions 10.400104 936.009 0.1 Calc Weights 121.201212 4363.244 0.5 Spread Q Bspline 2585.625856 5171.252 0.6 Gather F Bspline 2585.625856 15513.755 1.9 3D-FFT 3716.837168 29734.697 3.6 Solve PME 14.400144 921.609 0.1 Shift-X 1.010404 6.062 0.0 Bonds 3.900039 230.102 0.0 Angles 21.700217 3645.636 0.4 Propers 10.400104 2381.624 0.3 Impropers 3.900039 811.208 0.1 Virial 4.490449 80.828 0.0 Stop-CM 0.404404 4.044 0.0 P-Coupling 4.040404 24.242 0.0 Calc-Ekin 8.080808 218.182 0.0 Lincs 25.200252 1512.015 0.2 Lincs-Mat 151.201512 604.806 0.1 Constraint-V 50.400504 453.605 0.1 Constraint-Vir 2.520252 60.486 0.0 ----------------------------------------------------------------------------- Total 830316.285 100.0 ----------------------------------------------------------------------------- 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 Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 2501 1.143 3.204 5.4 Force 1 1 100001 13.244 37.124 63.0 PME mesh 1 1 100001 5.255 14.730 25.0 NB X/F buffer ops. 1 1 197501 0.185 0.519 0.9 Write traj. 1 1 201 0.034 0.096 0.2 Update 1 1 100001 0.129 0.360 0.6 Constraints 1 1 100001 0.842 2.361 4.0 Rest 0.203 0.570 1.0 ----------------------------------------------------------------------------- Total 21.036 58.965 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 100001 2.193 6.148 10.4 PME gather 1 1 100001 1.439 4.034 6.8 PME 3D-FFT 1 1 200002 1.036 2.905 4.9 PME solve Elec 1 1 100001 0.555 1.556 2.6 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 21.036 21.036 100.0 (ns/day) (hour/ns) Performance: 821.460 0.029 Finished mdrun on rank 0 Thu Apr 28 23:06:12 2022