Faster run part 1
> :-) GROMACS - gmx mdrun, 2020.3 (-:
>
> GROMACS is written by:
> Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen
> Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd
> Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray
> Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
> Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis
> Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
> Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund
> Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall
> Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov
> Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen
> Christian Wennberg Maarten Wolf Artem Zhmurov
> and the project leaders:
> Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
>
> Copyright (c) 1991-2000, University of Groningen, The Netherlands.
> Copyright (c) 2001-2019, The GROMACS development team at
> Uppsala University, Stockholm University and
> the Royal Institute of Technology, Sweden.
> check out http://www.gromacs.org for more information.
>
> GROMACS is free software; you can redistribute it and/or modify it
> under the terms of the GNU Lesser General Public License
> as published by the Free Software Foundation; either version 2.1
> of the License, or (at your option) any later version.
>
> GROMACS: gmx mdrun, version 2020.3
> Executable: /usr/local/gromacs/bin/gmx
> Data prefix: /usr/local/gromacs
> Working dir: /Users/profile1
> Process ID: 18242
> Command line:
> gmx mdrun -deffnm npt
>
> GROMACS version: 2020.3
> Verified release checksum is c0599e547549c2d0ef4fc678dc5a26ad0000eab045e938fed756f9ff5b99a197
> Precision: single
> Memory model: 64 bit
> MPI library: thread_mpi
> OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
> GPU support: OpenCL
> SIMD instructions: AVX2_256
> FFT library: fftw-3.3.8-sse2
> RDTSCP usage: enabled
> TNG support: enabled
> Hwloc support: disabled
> Tracing support: disabled
> C compiler: /usr/local/bin/icc Intel 19.1.2.20200623
> C compiler flags: -march=core-avx2 -std=gnu99 -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits -O3 -DNDEBUG
> C++ compiler: /usr/local/bin/icpc Intel 19.1.2.20200623
> C++ compiler flags: -march=core-avx2 -ip -funroll-all-loops -alias-const -ansi-alias -no-prec-div -fimf-domain-exclusion=14 -qoverride-limits -qopenmp -O3 -DNDEBUG
> OpenCL include dir: /Applications/Xcode.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX10.15.sdk/System/Library/Frameworks/OpenCL.framework
> OpenCL library: /Applications/Xcode.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX10.15.sdk/System/Library/Frameworks/OpenCL.framework
> OpenCL version: 1.2
>
>
> Running on 1 node with total 4 cores, 4 logical cores, 0 compatible GPUs
> Hardware detected:
> CPU info:
> Vendor: Intel
> Brand: Intel(R) Core(TM) i5-4570R CPU @ 2.70GHz
> Family: 6 Model: 70 Stepping: 1
> Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
> Hardware topology: Only logical processor count
> GPU info:
> Number of GPUs detected: 1
> #0: name: Iris Pro, vendor: Intel, device version: OpenCL 1.2 , stat: incompatible (please recompile with GMX_OPENCL_NB_CLUSTER_SIZE=4)
>
>
> ++++ 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.3923645
> -------- -------- --- Thank You --- -------- --------
>
> Input Parameters:
> integrator = md
> tinit = 0
> dt = 0.002
> nsteps = 50000
> init-step = 0
> simulation-part = 1
> comm-mode = Linear
> nstcomm = 100
> bd-fric = 0
> ld-seed = 1160416371
> 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 = 1
> coulombtype = PME
> coulomb-modifier = Potential-shift
> rcoulomb-switch = 0
> rcoulomb = 1
> epsilon-r = 1
> epsilon-rf = inf
> vdw-type = Cut-off
> vdw-modifier = Potential-shift
> rvdw-switch = 0
> rvdw = 1
> DispCorr = EnerPres
> table-extension = 1
> fourierspacing = 0.16
> fourier-nx = 44
> fourier-ny = 44
> fourier-nz = 44
> pme-order = 4
> ewald-rtol = 1e-05
> ewald-rtol-lj = 0.001
> lj-pme-comb-rule = Geometric
> ewald-geometry = 0
> epsilon-surface = 0
> tcoupl = V-rescale
> nsttcouple = 10
> nh-chain-length = 0
> print-nose-hoover-chain-variables = false
> pcoupl = Parrinello-Rahman
> pcoupltype = Isotropic
> nstpcouple = 10
> tau-p = 2
> compressibility (3x3):
> compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00}
> compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00}
> compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05}
> ref-p (3x3):
> ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00}
> ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00}
> ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00}
> refcoord-scaling = COM
> posres-com (3):
> posres-com[0]= 4.97362e-01
> posres-com[1]= 5.02071e-01
> posres-com[2]= 4.99244e-01
> posres-comB (3):
> posres-comB[0]= 4.97362e-01
> posres-comB[1]= 5.02071e-01
> posres-comB[2]= 4.99244e-01
> QMMM = false
> QMconstraints = 0
> QMMMscheme = 0
> MMChargeScaleFactor = 1
> qm-opts:
> ngQM = 0
> constraint-algorithm = Lincs
> continuation = true
> Shake-SOR = false
> shake-tol = 0.0001
> lincs-order = 4
> lincs-iter = 1
> lincs-warnangle = 30
> nwall = 0
> wall-type = 9-3
> wall-r-linpot = -1
> wall-atomtype[0] = -1
> wall-atomtype[1] = -1
> wall-density[0] = 0
> wall-density[1] = 0
> wall-ewald-zfac = 3
> pull = false
> awh = false
> rotation = false
> interactiveMD = false
> disre = No
> disre-weighting = Conservative
> disre-mixed = false
> dr-fc = 1000
> dr-tau = 0
> nstdisreout = 100
> orire-fc = 0
> orire-tau = 0
> nstorireout = 100
> free-energy = no
> cos-acceleration = 0
> deform (3x3):
> deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
> simulated-tempering = false
> swapcoords = no
> userint1 = 0
> userint2 = 0
> userint3 = 0
> userint4 = 0
> userreal1 = 0
> userreal2 = 0
> userreal3 = 0
> userreal4 = 0
> applied-forces:
> electric-field:
> x:
> E0 = 0
> omega = 0
> t0 = 0
> sigma = 0
> y:
> E0 = 0
> omega = 0
> t0 = 0
> sigma = 0
> z:
> E0 = 0
> omega = 0
> t0 = 0
> sigma = 0
> density-guided-simulation:
> active = false
> group = protein
> similarity-measure = inner-product
> atom-spreading-weight = unity
> force-constant = 1e+09
> gaussian-transform-spreading-width = 0.2
> gaussian-transform-spreading-range-in-multiples-of-width = 4
> reference-density-filename = reference.mrc
> nst = 1
> normalize-densities = true
> adaptive-force-scaling = false
> adaptive-force-scaling-time-constant = 4
> grpopts:
> nrdf: 4920.79 63837.2
> ref-t: 300 300
> tau-t: 0.1 0.1
> annealing: No No
> annealing-npoints: 0 0
> acc: 0 0 0
> nfreeze: N N N
> energygrp-flags[ 0]: 0
>
> Changing nstlist from 10 to 50, rlist from 1 to 1.115
>
> Using 1 MPI thread
> Using 4 OpenMP threads
>
> System total charge: -0.000
> Will do PME sum in reciprocal space for electrostatic interactions.
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
> A smooth particle mesh Ewald method
> J. Chem. Phys. 103 (1995) pp. 8577-8592
> -------- -------- --- Thank You --- -------- --------
>
> Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
> Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
> Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073
>
> Generated table with 1057 data points for 1-4 COUL.
> Tabscale = 500 points/nm
> Generated table with 1057 data points for 1-4 LJ6.
> Tabscale = 500 points/nm
> Generated table with 1057 data points for 1-4 LJ12.
> Tabscale = 500 points/nm
>
> Using SIMD 4x8 nonbonded short-range kernels
>
> Using a dual 4x8 pair-list setup updated with dynamic pruning:
> outer list: updated every 50 steps, buffer 0.115 nm, rlist 1.115 nm
> inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
> At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
> outer list: updated every 50 steps, buffer 0.243 nm, rlist 1.243 nm
> inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm
>
> Using geometric Lennard-Jones combination rule
>
> Long Range LJ corr.: <C6> 3.1923e-04
>
>
> Initializing LINear Constraint Solver
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
> LINCS: A Linear Constraint Solver for molecular simulations
> J. Comp. Chem. 18 (1997) pp. 1463-1472
> -------- -------- --- Thank You --- -------- --------
>
> The number of constraints is 959
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> S. Miyamoto and P. A. Kollman
> SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
> Water Models
> J. Comp. Chem. 13 (1992) pp. 952-962
> -------- -------- --- Thank You --- -------- --------
>
>
> ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
> G. Bussi, D. Donadio and M. Parrinello
> Canonical sampling through velocity rescaling
> J. Chem. Phys. 126 (2007) pp. 014101
> -------- -------- --- Thank You --- -------- --------
>
> There are: 33876 Atoms
> Center of mass motion removal mode is Linear
> We have the following groups for center of mass motion removal:
> 0: rest
>
> Started mdrun on rank 0 Fri Aug 21 17:23:52 2020
>
> Step Time
> 0 0.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.52464e+03 3.76919e+03 2.64593e+02 1.82436e+03 2.62883e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.65431e+03 9.04943e+04 -4.44920e+03 -6.29256e+05 2.94029e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 1.24347e-01 -5.22605e+05 8.61967e+04 -4.36408e+05 -4.36388e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.01553e+02 -2.14729e+02 -6.69913e+02 2.71964e-06
>
> Step Time
> 500 1.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.51940e+03 3.77569e+03 2.43113e+02 1.82836e+03 2.65996e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.66012e+03 9.25467e+04 -4.55333e+03 -6.32688e+05 2.96731e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.82369e+02 -5.23559e+05 8.60159e+04 -4.37543e+05 -4.36345e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.00920e+02 -2.24884e+02 -1.12887e+02 2.80051e-06
>
> Step Time
> 1000 2.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.44893e+03 3.75378e+03 2.40354e+02 1.83581e+03 2.66785e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.66829e+03 9.46087e+04 -4.56310e+03 -6.35523e+05 2.97816e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 5.02759e+02 -5.24381e+05 8.59991e+04 -4.38382e+05 -4.36362e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.00861e+02 -2.25849e+02 3.25970e+02 2.76845e-06
>
> Step Time
> 1500 3.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.55379e+03 3.75836e+03 2.50813e+02 1.88068e+03 2.70388e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.79177e+03 9.25365e+04 -4.56439e+03 -6.32584e+05 3.00557e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.20419e+02 -5.23247e+05 8.59962e+04 -4.37250e+05 -4.36364e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.00851e+02 -2.25977e+02 1.05249e+01 2.49491e-06
>
> Step Time
> 2000 4.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.43521e+03 3.87804e+03 2.38157e+02 1.86497e+03 2.76967e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.77768e+03 9.39256e+04 -4.53438e+03 -6.32969e+05 3.04783e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.57202e+02 -5.22109e+05 8.62405e+04 -4.35869e+05 -4.36359e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.01706e+02 -2.23019e+02 1.61293e+02 2.88874e-06
>
> Step Time
> 2500 5.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.59662e+03 3.76196e+03 2.73944e+02 1.79775e+03 2.63910e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.70413e+03 9.34997e+04 -4.56098e+03 -6.34006e+05 2.91134e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.98281e+02 -5.23884e+05 8.64655e+04 -4.37419e+05 -4.36370e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.02493e+02 -2.25640e+02 -1.89945e+02 2.66990e-06
>
> Step Time
> 3000 6.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.49476e+03 3.71871e+03 2.36562e+02 1.83096e+03 2.57185e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.71933e+03 9.25080e+04 -4.58723e+03 -6.33637e+05 2.94208e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.67348e+02 -5.24734e+05 8.56363e+04 -4.39098e+05 -4.36366e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.99592e+02 -2.28242e+02 -1.51194e+02 2.69972e-06
>
> Step Time
> 3500 7.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.50228e+03 3.64318e+03 2.31144e+02 1.74992e+03 2.64446e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.65255e+03 9.27356e+04 -4.57472e+03 -6.33474e+05 2.92153e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.60429e+02 -5.24507e+05 8.53348e+04 -4.39172e+05 -4.36370e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.98537e+02 -2.27000e+02 -1.94729e+02 2.73251e-06
>
> Step Time
> 4000 8.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.50207e+03 3.80960e+03 2.36965e+02 1.87508e+03 2.67649e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.69072e+03 9.45735e+04 -4.57168e+03 -6.36623e+05 2.90928e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 5.19341e+02 -5.25402e+05 8.54593e+04 -4.39943e+05 -4.36364e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.98973e+02 -2.26699e+02 1.21145e+02 2.79602e-06
>
> Step Time
> 4500 9.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.46655e+03 3.72458e+03 2.68898e+02 1.75447e+03 2.65616e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.59202e+03 9.38683e+04 -4.54587e+03 -6.34681e+05 3.02869e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 5.17861e+02 -5.24349e+05 8.65466e+04 -4.37802e+05 -4.36394e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.02777e+02 -2.24149e+02 9.29454e+00 2.59174e-06
>
> Step Time
> 5000 10.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.49648e+03 3.69394e+03 2.17336e+02 1.82790e+03 2.69462e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.69887e+03 9.37222e+04 -4.56635e+03 -6.35423e+05 2.97937e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.96754e+02 -5.25162e+05 8.53938e+04 -4.39768e+05 -4.36377e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.98744e+02 -2.26171e+02 -4.35343e+01 2.75426e-06
>
> Step Time
> 5500 11.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.45378e+03 3.75460e+03 2.18654e+02 1.78888e+03 2.65144e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.75544e+03 9.24059e+04 -4.55570e+03 -6.32780e+05 3.02819e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.94955e+02 -5.23784e+05 8.70565e+04 -4.36727e+05 -4.36408e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.04561e+02 -2.25118e+02 -2.06250e+02 3.06994e-06
>
> Step Time
> 6000 12.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.47942e+03 3.76163e+03 2.48667e+02 1.82641e+03 2.64213e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.75039e+03 9.29812e+04 -4.54941e+03 -6.35084e+05 2.89716e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.58008e+02 -5.25588e+05 8.65999e+04 -4.38988e+05 -4.36389e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.02963e+02 -2.24498e+02 -1.68161e+02 2.81055e-06
>
> Step Time
> 6500 13.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.43328e+03 3.63710e+03 2.58858e+02 1.79000e+03 2.63708e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.79417e+03 9.41165e+04 -4.54953e+03 -6.34483e+05 2.90449e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 5.03755e+02 -5.23958e+05 8.56865e+04 -4.38271e+05 -4.36396e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.99768e+02 -2.24509e+02 1.42418e+01 3.05583e-06
>
> Step Time
> 7000 14.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.49187e+03 3.74095e+03 2.58905e+02 1.80769e+03 2.64420e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.80860e+03 9.41604e+04 -4.56533e+03 -6.36401e+05 2.91605e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.55924e+02 -5.25682e+05 8.59714e+04 -4.39710e+05 -4.36399e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.00765e+02 -2.26070e+02 -1.18018e+02 2.85990e-06
>
> Step Time
> 7500 15.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.44623e+03 3.94895e+03 2.74462e+02 1.84960e+03 2.68035e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.71117e+03 9.36895e+04 -4.54981e+03 -6.33830e+05 2.91085e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.70823e+02 -5.23398e+05 8.57606e+04 -4.37638e+05 -4.36403e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 3.00027e+02 -2.24537e+02 -3.10528e+01 2.99103e-06
>
> Step Time
> 8000 16.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.41538e+03 3.91546e+03 2.26046e+02 1.89653e+03 2.62569e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.74726e+03 9.34538e+04 -4.55611e+03 -6.34152e+05 2.87703e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.91374e+02 -5.24059e+05 8.48425e+04 -4.39217e+05 -4.36380e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.96815e+02 -2.25159e+02 -9.99352e+01 2.65134e-06
>
> Step Time
> 8500 17.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.53482e+03 3.69646e+03 2.33544e+02 1.83958e+03 2.64866e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.77670e+03 9.37912e+04 -4.54322e+03 -6.35780e+05 2.96110e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 4.54744e+02 -5.25387e+05 8.52558e+04 -4.40131e+05 -4.36388e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.98261e+02 -2.23888e+02 -9.26919e+01 2.93991e-06
>
> Step Time
> 9000 18.00000
>
> Energies (kJ/mol)
> Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
> 1.44565e+03 3.83833e+03 2.66098e+02 1.78034e+03 2.66713e+03
> Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
> 7.68807e+03 9.37544e+04 -4.57688e+03 -6.34438e+05 2.86600e+03
> Position Rest. Potential Kinetic En. Total Energy Conserved En.
> 5.09797e+02 -5.24199e+05 8.56893e+04 -4.38509e+05 -4.36379e+05
> Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd
> 2.99778e+02 -2.27214e+02 -2.93022e+01 2.88007e-06
>