:-) GROMACS - gmx mdrun, 2020.1-Ubuntu-2020.1-1 (-: 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 2020.1-Ubuntu-2020.1-1 Executable: /usr/bin/gmx Data prefix: /usr Working dir: /home/ubuntu/Home/Documents/7_semester/molmod/oving4 Process ID: 18682 Command line: gmx mdrun -v GROMACS version: 2020.1-Ubuntu-2020.1-1 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: SSE2 FFT library: fftw-3.3.8-sse2-avx RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/cc GNU 9.3.0 C compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops C++ compiler: /usr/bin/c++ GNU 9.3.0 C++ compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp Running on 1 node with total 1 cores, 1 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Core(TM) i5-3210M CPU @ 2.50GHz Family: 6 Model: 58 Stepping: 9 Features: aes apic avx clfsh cmov cx8 cx16 intel lahf mmx msr nonstop_tsc pcid pclmuldq popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0] Numa nodes: Node 0 (1028964352 bytes mem): 0 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 1 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 1 ways L3: 3145728 bytes, linesize 64 bytes, assoc. 12, shared 1 ways PCI devices: 0000:00:02.0 Id: 80ee:beef Class: 0x0300 Numa: 0 0000:00:03.0 Id: 8086:100e Class: 0x0200 Numa: 0 0000:00:0d.0 Id: 8086:2829 Class: 0x0106 Numa: 0 Highest SIMD level requested by all nodes in run: AVX_256 SIMD instructions selected at compile time: SSE2 This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ 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 --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 550000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -406167599 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 100 nstvout = 100 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.9 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.9 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.9 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 16 fourier-ny = 16 fourier-nz = 16 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 = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false 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: 1293 ref-t: 300 tau-t: 0.5 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Using 1 MPI thread Non-default thread affinity set, disabling internal thread affinity Using 1 OpenMP thread 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 0.288146 nm for Ewald Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 Initialized non-bonded Coulomb Ewald tables, spacing: 8.85e-04 size: 1018 Using SIMD 4x4 nonbonded short-range kernels Using a 4x4 pair-list setup: updated every 10 steps, buffer 0.000 nm, rlist 0.900 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: updated every 10 steps, buffer 0.037 nm, rlist 0.937 nm Using geometric Lennard-Jones combination rule Removing pbc first time ++++ 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: 648 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 308.059 K Started mdrun on rank 0 Thu Nov 19 20:12:05 2020 Step Time 0 0.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04829e+03 -1.20920e+04 7.06748e+01 -9.97300e+03 1.67581e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29719e+03 -8.29719e+03 3.11762e+02 1.48713e+02 Step Time 1000 2.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00854e+03 -1.19895e+04 7.99735e+01 -9.90095e+03 1.54705e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35390e+03 -8.29651e+03 2.87807e+02 3.72482e+02 Step Time 2000 4.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09248e+03 -1.20369e+04 6.71467e+01 -9.87731e+03 1.57629e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30102e+03 -8.29328e+03 2.93247e+02 1.13981e+03 Step Time 3000 6.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90272e+03 -1.20080e+04 7.74244e+01 -1.00278e+04 1.59007e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43776e+03 -8.29464e+03 2.95811e+02 -6.08707e+02 Step Time 4000 8.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03325e+03 -1.21240e+04 6.68687e+01 -1.00239e+04 1.63512e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38880e+03 -8.29401e+03 3.04191e+02 3.22823e+02 Step Time 5000 10.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05346e+03 -1.21387e+04 8.45830e+01 -1.00006e+04 1.60390e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39675e+03 -8.29436e+03 2.98384e+02 4.95059e+02 Step Time 6000 12.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.88354e+03 -1.18429e+04 7.95558e+01 -9.87975e+03 1.53846e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34129e+03 -8.29469e+03 2.86209e+02 -4.45090e+02 Step Time 7000 14.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17220e+03 -1.23962e+04 8.12870e+01 -1.01427e+04 1.61488e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52782e+03 -8.29490e+03 3.00426e+02 1.12516e+03 Step Time 8000 16.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17803e+03 -1.23911e+04 7.97361e+01 -1.01334e+04 1.55257e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.58079e+03 -8.29422e+03 2.88834e+02 8.15608e+02 Step Time 9000 18.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94192e+03 -1.21197e+04 6.06775e+01 -1.01171e+04 1.53128e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.58582e+03 -8.29475e+03 2.84873e+02 -9.12517e+02 Step Time 10000 20.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99840e+03 -1.21627e+04 6.51024e+01 -1.00992e+04 1.57659e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52263e+03 -8.29424e+03 2.93303e+02 -3.70910e+02 Step Time 11000 22.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96886e+03 -1.21507e+04 7.01712e+01 -1.01117e+04 1.58768e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52398e+03 -8.29491e+03 2.95366e+02 -3.02780e+02 Step Time 12000 24.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16176e+03 -1.22578e+04 7.85108e+01 -1.00175e+04 1.59210e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42541e+03 -8.29479e+03 2.96188e+02 1.33484e+03 Step Time 13000 26.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06872e+03 -1.22963e+04 5.35535e+01 -1.01740e+04 1.58320e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.59078e+03 -8.29403e+03 2.94533e+02 1.39370e+02 Step Time 14000 28.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01399e+03 -1.20873e+04 7.12850e+01 -1.00021e+04 1.65601e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34606e+03 -8.29521e+03 3.08078e+02 9.49153e+00 Step Time 15000 30.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.82138e+03 -1.17273e+04 7.46081e+01 -9.83134e+03 1.55064e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28070e+03 -8.29418e+03 2.88476e+02 -9.83722e+02 Step Time 16000 32.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02070e+03 -1.22493e+04 6.84402e+01 -1.01602e+04 1.84448e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31570e+03 -8.29619e+03 3.43140e+02 -1.82191e+02 Step Time 17000 34.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00048e+03 -1.19113e+04 8.12155e+01 -9.82958e+03 1.62829e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.20130e+03 -8.29252e+03 3.02920e+02 6.25243e+02 Step Time 18000 36.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91295e+03 -1.19112e+04 8.40340e+01 -9.91423e+03 1.61429e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29994e+03 -8.29306e+03 3.00316e+02 -3.37145e+02 Step Time 19000 38.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99666e+03 -1.20204e+04 7.61480e+01 -9.94757e+03 1.52346e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42410e+03 -8.29201e+03 2.83419e+02 2.45097e+02 Step Time 20000 40.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01371e+03 -1.20770e+04 7.41825e+01 -9.98914e+03 1.62941e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35973e+03 -8.29004e+03 3.03129e+02 4.21965e+01 Step Time 21000 42.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08850e+03 -1.21069e+04 7.03395e+01 -9.94810e+03 1.66175e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28635e+03 -8.29029e+03 3.09145e+02 1.16879e+03 Step Time 22000 44.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.19233e+03 -1.21415e+04 7.57234e+01 -9.87347e+03 1.69588e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17759e+03 -8.29129e+03 3.15494e+02 2.22252e+03 Step Time 23000 46.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.86482e+03 -1.17948e+04 8.23562e+01 -9.84767e+03 1.68991e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.15776e+03 -8.29135e+03 3.14385e+02 -5.48832e+02 Step Time 24000 48.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.83893e+03 -1.18940e+04 7.82819e+01 -9.97682e+03 1.66463e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31220e+03 -8.29076e+03 3.09681e+02 -1.05876e+03 Step Time 25000 50.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16192e+03 -1.22102e+04 7.30557e+01 -9.97525e+03 1.63558e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33967e+03 -8.29170e+03 3.04276e+02 1.48736e+03 Step Time 26000 52.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18143e+03 -1.22426e+04 7.82688e+01 -9.98292e+03 1.58150e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40142e+03 -8.28949e+03 2.94216e+02 1.61315e+03 Step Time 27000 54.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00845e+03 -1.20147e+04 7.40408e+01 -9.93217e+03 1.58956e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34261e+03 -8.29029e+03 2.95716e+02 6.45701e+02 Step Time 28000 56.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.82692e+03 -1.18545e+04 6.54781e+01 -9.96211e+03 1.60668e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35543e+03 -8.29038e+03 2.98900e+02 -1.37779e+03 Step Time 29000 58.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.88259e+03 -1.18958e+04 7.50360e+01 -9.93812e+03 1.71088e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22725e+03 -8.28958e+03 3.18285e+02 -4.35016e+02 Step Time 30000 60.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91404e+03 -1.19667e+04 7.50326e+01 -9.97766e+03 1.68581e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29185e+03 -8.28947e+03 3.13621e+02 -5.96658e+02 Step Time 31000 62.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98207e+03 -1.18123e+04 8.04423e+01 -9.74980e+03 1.53032e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.21948e+03 -8.28815e+03 2.84694e+02 9.65611e+02 Step Time 32000 64.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.28137e+03 -1.24469e+04 7.47186e+01 -1.00908e+04 1.55132e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53949e+03 -8.28648e+03 2.88602e+02 2.07988e+03 Step Time 33000 66.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97590e+03 -1.19625e+04 7.89283e+01 -9.90770e+03 1.65519e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25251e+03 -8.28812e+03 3.07925e+02 2.09765e+02 Step Time 34000 68.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02634e+03 -1.21693e+04 7.64189e+01 -1.00665e+04 1.64576e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42076e+03 -8.29021e+03 3.06171e+02 -2.65352e+02 Step Time 35000 70.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.83401e+03 -1.17846e+04 8.57712e+01 -9.86484e+03 1.61124e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25359e+03 -8.29008e+03 2.99750e+02 -5.30359e+02 Step Time 36000 72.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97811e+03 -1.19440e+04 8.12240e+01 -9.88470e+03 1.61639e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26831e+03 -8.28881e+03 3.00708e+02 9.38617e+01 Step Time 37000 74.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98060e+03 -1.21167e+04 6.02658e+01 -1.00759e+04 1.77043e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30545e+03 -8.28953e+03 3.29364e+02 -1.36686e+02 Step Time 38000 76.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01988e+03 -1.19989e+04 6.77095e+01 -9.91127e+03 1.59217e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31909e+03 -8.28696e+03 2.96202e+02 5.32504e+02 Step Time 39000 78.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00049e+03 -1.20044e+04 7.13501e+01 -9.93255e+03 1.52077e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41177e+03 -8.28684e+03 2.82919e+02 5.49192e+01 Step Time 40000 80.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03838e+03 -1.21217e+04 8.61457e+01 -9.99714e+03 1.64662e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35052e+03 -8.28812e+03 3.06331e+02 3.86544e+02 Step Time 41000 82.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89727e+03 -1.18853e+04 7.01828e+01 -9.91786e+03 1.55625e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36161e+03 -8.28684e+03 2.89520e+02 -8.49508e+02 Step Time 42000 84.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.22266e+03 -1.21867e+04 6.79303e+01 -9.89614e+03 1.62178e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27436e+03 -8.28619e+03 3.01710e+02 2.47915e+03 Step Time 43000 86.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12358e+03 -1.23791e+04 6.16006e+01 -1.01939e+04 1.69132e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50262e+03 -8.28675e+03 3.14648e+02 4.57281e+02 Step Time 44000 88.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14683e+03 -1.23850e+04 8.97374e+01 -1.01485e+04 1.59272e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.55575e+03 -8.28662e+03 2.96303e+02 6.80044e+02 Step Time 45000 90.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10652e+03 -1.22463e+04 6.90810e+01 -1.00707e+04 1.63213e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43856e+03 -8.28461e+03 3.03636e+02 7.10528e+02 Step Time 46000 92.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09516e+03 -1.21838e+04 7.83744e+01 -1.00103e+04 1.56582e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44448e+03 -8.28549e+03 2.91300e+02 9.48988e+02 Step Time 47000 94.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17114e+03 -1.24775e+04 6.86677e+01 -1.02377e+04 1.68030e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.55744e+03 -8.28630e+03 3.12596e+02 6.95309e+02 Step Time 48000 96.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03116e+03 -1.20404e+04 7.70113e+01 -9.93224e+03 1.55396e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37828e+03 -8.28521e+03 2.89093e+02 3.50190e+02 Step Time 49000 98.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00618e+03 -1.21668e+04 7.45782e+01 -1.00861e+04 1.56487e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52118e+03 -8.28294e+03 2.91122e+02 -3.67630e+02 Step Time 50000 100.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11790e+03 -1.22759e+04 6.34452e+01 -1.00946e+04 1.61233e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48226e+03 -8.28449e+03 2.99951e+02 7.98380e+02 Step Time 51000 102.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97478e+03 -1.20670e+04 7.16484e+01 -1.00206e+04 1.51989e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50073e+03 -8.28401e+03 2.82754e+02 -4.36927e+02 Step Time 52000 104.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18406e+03 -1.23669e+04 6.38419e+01 -1.01190e+04 1.55538e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56363e+03 -8.28344e+03 2.89356e+02 1.05085e+03 Step Time 53000 106.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13545e+03 -1.23476e+04 7.45114e+01 -1.01377e+04 1.60740e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53027e+03 -8.28366e+03 2.99034e+02 7.94043e+02 Step Time 54000 108.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06777e+03 -1.22486e+04 7.93477e+01 -1.01015e+04 1.73757e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36395e+03 -8.28279e+03 3.23250e+02 3.64217e+02 Step Time 55000 110.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07671e+03 -1.22024e+04 8.43484e+01 -1.00414e+04 1.63862e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40276e+03 -8.28169e+03 3.04843e+02 6.08143e+02 Step Time 56000 112.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.21447e+03 -1.24744e+04 7.19494e+01 -1.01880e+04 1.61252e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.57549e+03 -8.28299e+03 2.99988e+02 1.02888e+03 Step Time 57000 114.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03445e+03 -1.22974e+04 6.51033e+01 -1.01979e+04 1.66870e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52919e+03 -8.28392e+03 3.10438e+02 -5.99679e+02 Step Time 58000 116.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16716e+03 -1.23036e+04 7.16871e+01 -1.00647e+04 1.61587e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44883e+03 -8.28422e+03 3.00611e+02 1.23730e+03 Step Time 59000 118.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99419e+03 -1.19797e+04 8.87778e+01 -9.89676e+03 1.54106e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35570e+03 -8.28413e+03 2.86693e+02 2.49464e+02 Step Time 60000 120.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97344e+03 -1.20345e+04 7.87844e+01 -9.98231e+03 1.71470e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26761e+03 -8.28210e+03 3.18997e+02 -1.38561e+02 Step Time 61000 122.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93188e+03 -1.19046e+04 8.40327e+01 -9.88870e+03 1.68276e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.20594e+03 -8.28345e+03 3.13055e+02 2.85853e+01 Step Time 62000 124.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99779e+03 -1.20069e+04 8.99802e+01 -9.91914e+03 1.64228e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27686e+03 -8.28344e+03 3.05524e+02 4.33368e+02 Step Time 63000 126.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89075e+03 -1.20619e+04 6.04606e+01 -1.01107e+04 1.67735e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43338e+03 -8.28489e+03 3.12047e+02 -1.16334e+03 Step Time 64000 128.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97494e+03 -1.21900e+04 8.39289e+01 -1.01312e+04 1.58574e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54543e+03 -8.28199e+03 2.95006e+02 -6.16642e+02 Step Time 65000 130.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12855e+03 -1.22437e+04 6.27308e+01 -1.00524e+04 1.55289e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49949e+03 -8.28252e+03 2.88893e+02 8.10711e+02 Step Time 66000 132.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04491e+03 -1.21284e+04 9.29959e+01 -9.99053e+03 1.50269e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48784e+03 -8.28178e+03 2.79554e+02 4.96055e+02 Step Time 67000 134.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91030e+03 -1.19555e+04 8.14935e+01 -9.96369e+03 1.62923e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33446e+03 -8.28225e+03 3.03095e+02 -5.08177e+02 Step Time 68000 136.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08096e+03 -1.21131e+04 8.72375e+01 -9.94488e+03 1.53114e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41374e+03 -8.28157e+03 2.84847e+02 9.25755e+02 Step Time 69000 138.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07400e+03 -1.21221e+04 7.14782e+01 -9.97666e+03 1.62146e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35521e+03 -8.28315e+03 3.01650e+02 8.94446e+02 Step Time 70000 140.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10878e+03 -1.21881e+04 8.15423e+01 -9.99775e+03 1.63362e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36414e+03 -8.28175e+03 3.03912e+02 9.98951e+02 Step Time 71000 142.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.23290e+03 -1.23897e+04 6.93028e+01 -1.00875e+04 1.66500e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42247e+03 -8.28210e+03 3.09751e+02 1.75970e+03 Step Time 72000 144.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06251e+03 -1.20367e+04 7.06760e+01 -9.90349e+03 1.66885e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.23464e+03 -8.28366e+03 3.10466e+02 1.06087e+03 Step Time 73000 146.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14328e+03 -1.20226e+04 8.14683e+01 -9.79783e+03 1.54859e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24924e+03 -8.28178e+03 2.88093e+02 1.65887e+03 Step Time 74000 148.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90920e+03 -1.20028e+04 7.45160e+01 -1.00191e+04 1.62448e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39461e+03 -8.28351e+03 3.02212e+02 -6.75643e+02 Step Time 75000 150.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04079e+03 -1.20777e+04 7.88033e+01 -9.95807e+03 1.59056e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36751e+03 -8.28259e+03 2.95902e+02 4.71854e+02 Step Time 76000 152.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90660e+03 -1.20073e+04 6.88496e+01 -1.00319e+04 1.60699e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42490e+03 -8.28342e+03 2.98959e+02 -8.56743e+02 Step Time 77000 154.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96228e+03 -1.21629e+04 7.29313e+01 -1.01277e+04 1.62733e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50033e+03 -8.28316e+03 3.02742e+02 -6.38001e+02 Step Time 78000 156.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98155e+03 -1.21446e+04 7.57034e+01 -1.00874e+04 1.66436e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42302e+03 -8.28131e+03 3.09631e+02 -2.95462e+02 Step Time 79000 158.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.75070e+03 -1.19063e+04 6.51978e+01 -1.00904e+04 1.52642e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56399e+03 -8.28188e+03 2.83969e+02 -2.17812e+03 Step Time 80000 160.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96310e+03 -1.19866e+04 7.57284e+01 -9.94779e+03 1.58399e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36380e+03 -8.28151e+03 2.94679e+02 -1.45145e+02 Step Time 81000 162.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07332e+03 -1.22342e+04 6.20612e+01 -1.00988e+04 1.60420e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49462e+03 -8.28231e+03 2.98439e+02 2.62164e+02 Step Time 82000 164.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92464e+03 -1.19312e+04 8.55741e+01 -9.92097e+03 1.59091e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33006e+03 -8.28135e+03 2.95966e+02 -2.71008e+02 Step Time 83000 166.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09148e+03 -1.20442e+04 6.46526e+01 -9.88812e+03 1.65331e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.23481e+03 -8.28227e+03 3.07575e+02 1.23681e+03 Step Time 84000 168.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01971e+03 -1.21860e+04 6.59930e+01 -1.01003e+04 1.68103e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41929e+03 -8.28081e+03 3.12733e+02 -1.24286e+01 Step Time 85000 170.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90893e+03 -1.20800e+04 7.10889e+01 -1.01000e+04 1.66462e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43541e+03 -8.28203e+03 3.09679e+02 -8.30534e+02 Step Time 86000 172.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89611e+03 -1.18389e+04 7.49141e+01 -9.86786e+03 1.66805e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.19982e+03 -8.28159e+03 3.10317e+02 -1.90141e+01 Step Time 87000 174.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99511e+03 -1.19139e+04 8.90201e+01 -9.82981e+03 1.73798e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.09184e+03 -8.28161e+03 3.23326e+02 8.62447e+02 Step Time 88000 176.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05455e+03 -1.20106e+04 7.32397e+01 -9.88282e+03 1.67579e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.20703e+03 -8.28188e+03 3.11758e+02 1.02249e+03 Step Time 89000 178.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93259e+03 -1.19151e+04 6.36641e+01 -9.91887e+03 1.73665e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.18222e+03 -8.28332e+03 3.23079e+02 -1.79732e+00 Step Time 90000 180.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03272e+03 -1.19942e+04 7.79897e+01 -9.88346e+03 1.65357e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22989e+03 -8.28039e+03 3.07623e+02 8.37693e+02 Step Time 91000 182.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98590e+03 -1.18575e+04 7.26940e+01 -9.79888e+03 1.69686e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.10202e+03 -8.28115e+03 3.15678e+02 4.31689e+02 Step Time 92000 184.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05710e+03 -1.20655e+04 6.76887e+01 -9.94076e+03 1.66902e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27175e+03 -8.27926e+03 3.10497e+02 9.22449e+02 Step Time 93000 186.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10457e+03 -1.22282e+04 5.96488e+01 -1.00640e+04 1.60021e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46377e+03 -8.27794e+03 2.97697e+02 6.02710e+02 Step Time 94000 188.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11325e+03 -1.23301e+04 6.64611e+01 -1.01504e+04 1.56842e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.58201e+03 -8.27941e+03 2.91783e+02 4.69658e+02 Step Time 95000 190.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89693e+03 -1.22239e+04 6.14981e+01 -1.02654e+04 1.57905e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.68638e+03 -8.28121e+03 2.93760e+02 -1.75891e+03 Step Time 96000 192.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.20634e+03 -1.23530e+04 7.37327e+01 -1.00729e+04 1.50926e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56366e+03 -8.27723e+03 2.80778e+02 1.37405e+03 Step Time 97000 194.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.20388e+03 -1.22503e+04 8.06355e+01 -9.96583e+03 1.57193e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39391e+03 -8.27932e+03 2.92435e+02 1.91372e+03 Step Time 98000 196.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98875e+03 -1.21028e+04 8.19063e+01 -1.00321e+04 1.57408e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45803e+03 -8.28071e+03 2.92836e+02 -2.85719e+01 Step Time 99000 198.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98677e+03 -1.21005e+04 9.29258e+01 -1.00208e+04 1.65266e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36815e+03 -8.27969e+03 3.07454e+02 -1.11062e+02 Step Time 100000 200.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97328e+03 -1.21533e+04 6.44277e+01 -1.01156e+04 1.60347e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.51215e+03 -8.27932e+03 2.98303e+02 -5.66087e+02 Step Time 101000 202.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93514e+03 -1.18324e+04 7.80804e+01 -9.81923e+03 1.56587e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25336e+03 -8.27963e+03 2.91308e+02 2.13480e+02 Step Time 102000 204.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.84285e+03 -1.19773e+04 6.51329e+01 -1.00693e+04 1.76976e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29954e+03 -8.28066e+03 3.29239e+02 -1.35525e+03 Step Time 103000 206.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90249e+03 -1.19151e+04 7.51141e+01 -9.93753e+03 1.54007e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39747e+03 -8.27976e+03 2.86508e+02 -6.17014e+02 Step Time 104000 208.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15603e+03 -1.22575e+04 5.95473e+01 -1.00420e+04 1.72160e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32035e+03 -8.27950e+03 3.20281e+02 1.19087e+03 Step Time 105000 210.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11444e+03 -1.22000e+04 8.62241e+01 -9.99929e+03 1.74018e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25911e+03 -8.27833e+03 3.23736e+02 1.03458e+03 Step Time 106000 212.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99667e+03 -1.19767e+04 7.93379e+01 -9.90070e+03 1.74765e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.15304e+03 -8.27910e+03 3.25127e+02 5.17565e+02 Step Time 107000 214.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97927e+03 -1.19618e+04 7.23544e+01 -9.91018e+03 1.68059e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22959e+03 -8.27862e+03 3.12650e+02 1.30715e+02 Step Time 108000 216.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11199e+03 -1.22138e+04 8.10121e+01 -1.00208e+04 1.58750e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43328e+03 -8.27657e+03 2.95332e+02 9.87701e+02 Step Time 109000 218.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99127e+03 -1.20966e+04 7.72044e+01 -1.00282e+04 1.65290e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37528e+03 -8.27889e+03 3.07498e+02 2.00386e+01 Step Time 110000 220.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.80517e+03 -1.19119e+04 7.07647e+01 -1.00360e+04 1.56765e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46835e+03 -8.27690e+03 2.91639e+02 -1.50540e+03 Step Time 111000 222.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09143e+03 -1.20596e+04 7.80636e+01 -9.89014e+03 1.51681e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37333e+03 -8.27417e+03 2.82182e+02 1.12755e+03 Step Time 112000 224.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92977e+03 -1.20437e+04 7.47575e+01 -1.00391e+04 1.63937e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39978e+03 -8.27622e+03 3.04982e+02 -6.56774e+02 Step Time 113000 226.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96909e+03 -1.21071e+04 6.62990e+01 -1.00717e+04 1.57835e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49334e+03 -8.27627e+03 2.93630e+02 -4.72485e+02 Step Time 114000 228.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.28454e+03 -1.25171e+04 7.54016e+01 -1.01572e+04 1.61040e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54676e+03 -8.27567e+03 2.99592e+02 1.67124e+03 Step Time 115000 230.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.26821e+03 -1.24738e+04 7.41914e+01 -1.01314e+04 1.63476e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49666e+03 -8.27730e+03 3.04124e+02 1.70551e+03 Step Time 116000 232.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97410e+03 -1.20964e+04 8.80384e+01 -1.00343e+04 1.57586e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45843e+03 -8.27585e+03 2.93166e+02 -3.37979e+02 Step Time 117000 234.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93915e+03 -1.20468e+04 6.28127e+01 -1.00449e+04 1.57017e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47468e+03 -8.27756e+03 2.92108e+02 -6.07706e+02 Step Time 118000 236.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95362e+03 -1.19094e+04 7.53288e+01 -9.88048e+03 1.68531e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.19517e+03 -8.27701e+03 3.13528e+02 1.94223e+02 Step Time 119000 238.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97838e+03 -1.19402e+04 8.45889e+01 -9.87725e+03 1.63273e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24452e+03 -8.27652e+03 3.03746e+02 3.80897e+02 Step Time 120000 240.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98463e+03 -1.21291e+04 7.47146e+01 -1.00698e+04 1.65382e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41596e+03 -8.27619e+03 3.07670e+02 -6.59803e+01 Step Time 121000 242.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09685e+03 -1.21520e+04 7.40282e+01 -9.98115e+03 1.62141e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35974e+03 -8.27687e+03 3.01641e+02 1.09897e+03 Step Time 122000 244.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98235e+03 -1.20567e+04 6.83799e+01 -1.00060e+04 1.50081e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50517e+03 -8.27736e+03 2.79205e+02 -1.70448e+02 Step Time 123000 246.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.20012e+03 -1.22349e+04 8.35191e+01 -9.95125e+03 1.55597e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39528e+03 -8.27683e+03 2.89466e+02 1.97462e+03 Step Time 124000 248.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.78843e+03 -1.17693e+04 7.45389e+01 -9.90630e+03 1.67899e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22731e+03 -8.27902e+03 3.12353e+02 -1.35446e+03 Step Time 125000 250.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01734e+03 -1.19706e+04 7.67847e+01 -9.87653e+03 1.59093e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28560e+03 -8.27698e+03 2.95970e+02 4.95494e+02 Step Time 126000 252.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.24127e+03 -1.22464e+04 7.90170e+01 -9.92613e+03 1.63822e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28791e+03 -8.27494e+03 3.04768e+02 2.21048e+03 Step Time 127000 254.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04267e+03 -1.20369e+04 8.02397e+01 -9.91398e+03 1.69063e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22334e+03 -8.27710e+03 3.14519e+02 9.55236e+02 Step Time 128000 256.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96870e+03 -1.20289e+04 6.51264e+01 -9.99511e+03 1.63113e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36398e+03 -8.27707e+03 3.03449e+02 -2.12027e+02 Step Time 129000 258.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96841e+03 -1.20051e+04 6.79299e+01 -9.96873e+03 1.70873e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26000e+03 -8.27696e+03 3.17886e+02 6.94464e+01 Step Time 130000 260.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02616e+03 -1.19021e+04 7.85278e+01 -9.79742e+03 1.61407e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.18334e+03 -8.27619e+03 3.00276e+02 8.72922e+02 Step Time 131000 262.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05512e+03 -1.21304e+04 6.94414e+01 -1.00058e+04 1.64728e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35851e+03 -8.27852e+03 3.06453e+02 6.40594e+02 Step Time 132000 264.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10595e+03 -1.21629e+04 8.71232e+01 -9.96986e+03 1.57301e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39685e+03 -8.27509e+03 2.92637e+02 9.60690e+02 Step Time 133000 266.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99581e+03 -1.21124e+04 6.96440e+01 -1.00470e+04 1.68174e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36523e+03 -8.27831e+03 3.12865e+02 -1.18905e+02 Step Time 134000 268.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01053e+03 -1.21866e+04 7.37956e+01 -1.01023e+04 1.58268e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.51959e+03 -8.27880e+03 2.94436e+02 -3.31294e+02 Step Time 135000 270.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90808e+03 -1.20312e+04 7.79509e+01 -1.00452e+04 1.58134e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46381e+03 -8.27686e+03 2.94187e+02 -9.43796e+02 Step Time 136000 272.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.30547e+03 -1.24035e+04 8.09383e+01 -1.00171e+04 1.59999e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41711e+03 -8.27712e+03 2.97655e+02 2.62599e+03 Step Time 137000 274.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00510e+03 -1.20791e+04 7.45697e+01 -9.99940e+03 1.45568e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54372e+03 -8.27653e+03 2.70808e+02 -5.28448e+01 Step Time 138000 276.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07839e+03 -1.22551e+04 6.65430e+01 -1.01102e+04 1.65497e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45523e+03 -8.27779e+03 3.07884e+02 4.97941e+02 Step Time 139000 278.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98020e+03 -1.21290e+04 7.16090e+01 -1.00772e+04 1.64381e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43339e+03 -8.28061e+03 3.05809e+02 -1.75230e+02 Step Time 140000 280.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99689e+03 -1.20282e+04 8.12351e+01 -9.95006e+03 1.64203e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30803e+03 -8.27979e+03 3.05477e+02 1.40128e+02 Step Time 141000 282.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11346e+03 -1.22177e+04 7.56781e+01 -1.00285e+04 1.71635e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31217e+03 -8.27910e+03 3.19303e+02 1.02442e+03 Step Time 142000 284.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97728e+03 -1.19937e+04 7.41118e+01 -9.94235e+03 1.58744e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35491e+03 -8.27587e+03 2.95322e+02 7.07433e+01 Step Time 143000 286.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94493e+03 -1.20598e+04 5.56080e+01 -1.00592e+04 1.46892e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.59033e+03 -8.27766e+03 2.73273e+02 -8.05029e+02 Step Time 144000 288.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06818e+03 -1.21942e+04 7.21602e+01 -1.00538e+04 1.56818e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48566e+03 -8.27491e+03 2.91737e+02 3.65213e+02 Step Time 145000 290.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10215e+03 -1.23173e+04 6.44191e+01 -1.01507e+04 1.60258e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54811e+03 -8.27669e+03 2.98139e+02 4.22219e+02 Step Time 146000 292.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16631e+03 -1.22214e+04 6.85811e+01 -9.98655e+03 1.60159e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38497e+03 -8.27583e+03 2.97953e+02 1.44509e+03 Step Time 147000 294.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17007e+03 -1.22375e+04 8.39076e+01 -9.98349e+03 1.61113e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37236e+03 -8.27608e+03 2.99728e+02 1.75681e+03 Step Time 148000 296.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02405e+03 -1.19109e+04 6.95041e+01 -9.81736e+03 1.56694e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25043e+03 -8.27745e+03 2.91507e+02 8.12264e+02 Step Time 149000 298.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04996e+03 -1.21134e+04 6.69998e+01 -9.99639e+03 1.54945e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44693e+03 -8.27714e+03 2.88254e+02 4.58144e+02 Step Time 150000 300.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96055e+03 -1.20979e+04 6.39961e+01 -1.00733e+04 1.58080e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49251e+03 -8.27777e+03 2.94087e+02 -4.75899e+02 Step Time 151000 302.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96040e+03 -1.19048e+04 7.02805e+01 -9.87414e+03 1.69712e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17703e+03 -8.27807e+03 3.15725e+02 3.77315e+02 Step Time 152000 304.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89726e+03 -1.17965e+04 6.85564e+01 -9.83063e+03 1.74916e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.08147e+03 -8.27817e+03 3.25408e+02 -8.86175e+01 Step Time 153000 306.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16960e+03 -1.20998e+04 7.78589e+01 -9.85235e+03 1.60864e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24371e+03 -8.27707e+03 2.99266e+02 1.98516e+03 Step Time 154000 308.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98704e+03 -1.19582e+04 7.34168e+01 -9.89777e+03 1.56984e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32792e+03 -8.27665e+03 2.92048e+02 3.47579e+02 Step Time 155000 310.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00067e+03 -1.19563e+04 6.57309e+01 -9.88991e+03 1.68195e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.20795e+03 -8.27705e+03 3.12904e+02 3.29640e+02 Step Time 156000 312.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92767e+03 -1.20667e+04 7.49688e+01 -1.00641e+04 1.64277e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42132e+03 -8.27643e+03 3.05615e+02 -5.87390e+02 Step Time 157000 314.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00155e+03 -1.21478e+04 7.01043e+01 -1.00761e+04 1.59036e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48575e+03 -8.27603e+03 2.95865e+02 -3.59032e+02 Step Time 158000 316.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07609e+03 -1.20048e+04 8.25190e+01 -9.84622e+03 1.61648e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22974e+03 -8.27388e+03 3.00724e+02 1.38894e+03 Step Time 159000 318.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.25416e+03 -1.23171e+04 7.61176e+01 -9.98686e+03 1.75905e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22781e+03 -8.27762e+03 3.27246e+02 2.35199e+03 Step Time 160000 320.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15579e+03 -1.22843e+04 8.54858e+01 -1.00430e+04 1.55955e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48350e+03 -8.27548e+03 2.90132e+02 9.80470e+02 Step Time 161000 322.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93678e+03 -1.18982e+04 7.45980e+01 -9.88683e+03 1.62182e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26500e+03 -8.27723e+03 3.01717e+02 1.67126e+02 Step Time 162000 324.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92029e+03 -1.19416e+04 8.13922e+01 -9.93990e+03 1.61634e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32356e+03 -8.27564e+03 3.00697e+02 -6.39193e+01 Step Time 163000 326.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89011e+03 -1.19713e+04 8.36662e+01 -9.99755e+03 1.64520e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35235e+03 -8.27827e+03 3.06066e+02 -7.92354e+02 Step Time 164000 328.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04128e+03 -1.20236e+04 7.95642e+01 -9.90279e+03 1.66475e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.23803e+03 -8.27502e+03 3.09704e+02 8.06735e+02 Step Time 165000 330.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91213e+03 -1.19230e+04 6.22226e+01 -9.94862e+03 1.60508e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34353e+03 -8.27553e+03 2.98603e+02 -4.51437e+02 Step Time 166000 332.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98165e+03 -1.19947e+04 7.56016e+01 -9.93742e+03 1.57873e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35870e+03 -8.27435e+03 2.93700e+02 2.71001e+00 Step Time 167000 334.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94806e+03 -1.20691e+04 7.25862e+01 -1.00484e+04 1.77672e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27169e+03 -8.27688e+03 3.30534e+02 -2.63086e+02 Step Time 168000 336.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10491e+03 -1.21510e+04 6.42705e+01 -9.98186e+03 1.52217e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45970e+03 -8.27216e+03 2.83178e+02 8.44815e+02 Step Time 169000 338.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.20585e+03 -1.23883e+04 8.69574e+01 -1.00955e+04 1.53559e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.55994e+03 -8.27288e+03 2.85676e+02 1.36779e+03 Step Time 170000 340.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11784e+03 -1.21490e+04 8.47350e+01 -9.94641e+03 1.64458e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30183e+03 -8.27411e+03 3.05951e+02 1.54746e+03 Step Time 171000 342.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08564e+03 -1.21183e+04 6.40442e+01 -9.96865e+03 1.56837e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40028e+03 -8.27427e+03 2.91773e+02 9.23095e+02 Step Time 172000 344.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14015e+03 -1.22740e+04 6.57735e+01 -1.00681e+04 1.55096e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.51717e+03 -8.27168e+03 2.88534e+02 9.23986e+02 Step Time 173000 346.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13083e+03 -1.23499e+04 6.59162e+01 -1.01532e+04 1.55131e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.60185e+03 -8.27393e+03 2.88599e+02 5.15294e+02 Step Time 174000 348.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00209e+03 -1.20002e+04 7.06028e+01 -9.92751e+03 1.56553e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36198e+03 -8.27228e+03 2.91245e+02 3.33572e+02 Step Time 175000 350.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01424e+03 -1.19733e+04 8.22319e+01 -9.87683e+03 1.77736e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.09946e+03 -8.27181e+03 3.30653e+02 6.24620e+02 Step Time 176000 352.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98580e+03 -1.19026e+04 8.97414e+01 -9.82702e+03 1.59006e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.23696e+03 -8.27184e+03 2.95809e+02 6.03317e+02 Step Time 177000 354.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01050e+03 -1.20981e+04 6.73469e+01 -1.00203e+04 1.58320e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43705e+03 -8.27199e+03 2.94533e+02 3.88266e+01 Step Time 178000 356.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.24616e+03 -1.24928e+04 6.53218e+01 -1.01813e+04 1.62450e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.55678e+03 -8.27130e+03 3.02216e+02 1.29048e+03 Step Time 179000 358.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12952e+03 -1.22114e+04 7.17723e+01 -1.00101e+04 1.61045e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39967e+03 -8.27094e+03 2.99603e+02 9.76775e+02 Step Time 180000 360.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14662e+03 -1.22380e+04 6.85907e+01 -1.00227e+04 1.57272e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45002e+03 -8.27095e+03 2.92583e+02 1.19779e+03 Step Time 181000 362.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06066e+03 -1.22893e+04 5.79093e+01 -1.01707e+04 1.52539e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.64535e+03 -8.27112e+03 2.83778e+02 6.49874e+01 Step Time 182000 364.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17534e+03 -1.24221e+04 6.51809e+01 -1.01815e+04 1.56720e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.61434e+03 -8.26957e+03 2.91556e+02 8.61038e+02 Step Time 183000 366.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12729e+03 -1.23375e+04 8.85702e+01 -1.01217e+04 1.65703e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46464e+03 -8.27174e+03 3.08268e+02 6.54243e+02 Step Time 184000 368.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03106e+03 -1.21174e+04 8.24422e+01 -1.00039e+04 1.60602e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39791e+03 -8.27087e+03 2.98778e+02 4.12905e+02 Step Time 185000 370.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07073e+03 -1.21741e+04 8.12733e+01 -1.00221e+04 1.61512e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40696e+03 -8.26910e+03 3.00471e+02 5.43867e+02 Step Time 186000 372.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.80072e+03 -1.18851e+04 7.91839e+01 -1.00052e+04 1.52628e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47892e+03 -8.26979e+03 2.83944e+02 -1.63286e+03 Step Time 187000 374.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91708e+03 -1.19613e+04 7.90242e+01 -9.96524e+03 1.63034e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33490e+03 -8.27074e+03 3.03303e+02 -3.51817e+02 Step Time 188000 376.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00031e+03 -1.21801e+04 7.33207e+01 -1.01065e+04 1.54281e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56366e+03 -8.26941e+03 2.87018e+02 -2.81977e+02 Step Time 189000 378.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92023e+03 -1.21041e+04 6.23401e+01 -1.01215e+04 1.55302e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56846e+03 -8.26741e+03 2.88919e+02 -9.42744e+02 Step Time 190000 380.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.85220e+03 -1.18386e+04 6.85394e+01 -9.91785e+03 1.59760e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32025e+03 -8.26810e+03 2.97212e+02 -7.17293e+02 Step Time 191000 382.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04177e+03 -1.22086e+04 8.19571e+01 -1.00849e+04 1.70287e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38201e+03 -8.26948e+03 3.16796e+02 -1.24388e+01 Step Time 192000 384.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99426e+03 -1.19890e+04 6.61427e+01 -9.92860e+03 1.56750e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36110e+03 -8.26868e+03 2.91611e+02 3.47613e+01 Step Time 193000 386.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17539e+03 -1.23341e+04 1.01158e+02 -1.00576e+04 1.59427e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46332e+03 -8.26597e+03 2.96593e+02 1.17384e+03 Step Time 194000 388.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91168e+03 -1.20208e+04 6.59903e+01 -1.00431e+04 1.62460e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41854e+03 -8.27029e+03 3.02235e+02 -7.04665e+02 Step Time 195000 390.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11295e+03 -1.22076e+04 6.38439e+01 -1.00308e+04 1.53262e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49815e+03 -8.26832e+03 2.85123e+02 8.51654e+02 Step Time 196000 392.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91358e+03 -1.19849e+04 6.49136e+01 -1.00064e+04 1.51605e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49037e+03 -8.26824e+03 2.82040e+02 -7.98630e+02 Step Time 197000 394.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.83339e+03 -1.19480e+04 7.22845e+01 -1.00424e+04 1.58163e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46072e+03 -8.26934e+03 2.94241e+02 -1.23106e+03 Step Time 198000 396.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00021e+03 -1.20521e+04 7.51509e+01 -9.97673e+03 1.43484e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54189e+03 -8.26858e+03 2.66932e+02 1.63850e+02 Step Time 199000 398.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92064e+03 -1.20494e+04 7.42619e+01 -1.00545e+04 1.57708e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47745e+03 -8.26915e+03 2.93395e+02 -1.02274e+03 Step Time 200000 400.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91763e+03 -1.19683e+04 9.37059e+01 -9.95697e+03 1.61792e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33904e+03 -8.26890e+03 3.00992e+02 -4.31100e+02 Step Time 201000 402.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12641e+03 -1.21160e+04 8.24837e+01 -9.90712e+03 1.63374e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27338e+03 -8.26773e+03 3.03935e+02 1.48966e+03 Step Time 202000 404.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06679e+03 -1.20226e+04 9.17294e+01 -9.86405e+03 1.71846e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.14558e+03 -8.26728e+03 3.19696e+02 1.25473e+03 Step Time 203000 406.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96909e+03 -1.20677e+04 8.12140e+01 -1.00174e+04 1.51699e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50039e+03 -8.26734e+03 2.82215e+02 -5.35329e+02 Step Time 204000 408.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08562e+03 -1.22599e+04 7.07135e+01 -1.01036e+04 1.58433e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.51928e+03 -8.26902e+03 2.94742e+02 3.13081e+02 Step Time 205000 410.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99206e+03 -1.20664e+04 6.98632e+01 -1.00045e+04 1.56526e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43924e+03 -8.26851e+03 2.91195e+02 -1.13606e+02 Step Time 206000 412.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97575e+03 -1.19587e+04 7.72699e+01 -9.90570e+03 1.75177e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.15393e+03 -8.27078e+03 3.25893e+02 4.56635e+02 Step Time 207000 414.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97459e+03 -1.19299e+04 8.67029e+01 -9.86859e+03 1.65186e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.21673e+03 -8.26717e+03 3.07306e+02 5.87228e+02 Step Time 208000 416.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06985e+03 -1.23642e+04 6.64466e+01 -1.02279e+04 1.70728e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52060e+03 -8.26915e+03 3.17615e+02 -1.17168e+02 Step Time 209000 418.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02314e+03 -1.21658e+04 8.26902e+01 -1.00600e+04 1.65827e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40172e+03 -8.27000e+03 3.08497e+02 2.05222e+02 Step Time 210000 420.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99079e+03 -1.21535e+04 7.54603e+01 -1.00873e+04 1.66715e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42012e+03 -8.26915e+03 3.10151e+02 -1.67637e+02 Step Time 211000 422.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12452e+03 -1.22099e+04 7.68696e+01 -1.00085e+04 1.59052e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41795e+03 -8.26726e+03 2.95894e+02 1.09363e+03 Step Time 212000 424.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17288e+03 -1.22329e+04 7.46768e+01 -9.98537e+03 1.63735e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34802e+03 -8.26801e+03 3.04606e+02 1.36999e+03 Step Time 213000 426.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.80821e+03 -1.19346e+04 7.74331e+01 -1.00489e+04 1.56745e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48150e+03 -8.26765e+03 2.91602e+02 -1.65370e+03 Step Time 214000 428.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06448e+03 -1.20897e+04 6.90680e+01 -9.95616e+03 1.62311e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33305e+03 -8.26641e+03 3.01957e+02 8.25257e+02 Step Time 215000 430.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12466e+03 -1.23208e+04 6.37982e+01 -1.01324e+04 1.57382e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.55857e+03 -8.26636e+03 2.92787e+02 4.82958e+02 Step Time 216000 432.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98658e+03 -1.20884e+04 6.96051e+01 -1.00323e+04 1.64777e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38448e+03 -8.26676e+03 3.06544e+02 -1.38641e+02 Step Time 217000 434.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11936e+03 -1.21721e+04 6.10204e+01 -9.99169e+03 1.62591e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36578e+03 -8.26519e+03 3.02477e+02 1.13161e+03 Step Time 218000 436.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01832e+03 -1.21694e+04 7.28415e+01 -1.00783e+04 1.71528e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36299e+03 -8.26804e+03 3.19104e+02 4.14815e+01 Step Time 219000 438.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.21857e+03 -1.22218e+04 6.13488e+01 -9.94186e+03 1.78782e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.15403e+03 -8.26842e+03 3.32600e+02 2.17735e+03 Step Time 220000 440.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93480e+03 -1.17952e+04 7.49428e+01 -9.78544e+03 1.63712e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.14832e+03 -8.26664e+03 3.04563e+02 3.39882e+02 Step Time 221000 442.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10033e+03 -1.22566e+04 9.02370e+01 -1.00661e+04 1.77472e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29135e+03 -8.26631e+03 3.30163e+02 7.30822e+02 Step Time 222000 444.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97340e+03 -1.20441e+04 7.63304e+01 -9.99440e+03 1.61760e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37680e+03 -8.26655e+03 3.00933e+02 -1.91840e+02 Step Time 223000 446.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.88951e+03 -1.19237e+04 7.28727e+01 -9.96132e+03 1.64382e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31750e+03 -8.26605e+03 3.05810e+02 -6.20372e+02 Step Time 224000 448.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12946e+03 -1.21023e+04 6.64387e+01 -9.90639e+03 1.64373e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26267e+03 -8.26457e+03 3.05793e+02 1.78926e+03 Step Time 225000 450.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.82195e+03 -1.15931e+04 7.14766e+01 -9.69966e+03 1.67972e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.01994e+03 -8.26585e+03 3.12488e+02 -8.88929e+01 Step Time 226000 452.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.78752e+03 -1.16756e+04 8.09992e+01 -9.80704e+03 1.69859e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.10845e+03 -8.26651e+03 3.15999e+02 -7.54125e+02 Step Time 227000 454.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.83936e+03 -1.18565e+04 8.02606e+01 -9.93688e+03 1.52115e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41573e+03 -8.26535e+03 2.82988e+02 -8.55192e+02 Step Time 228000 456.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06172e+03 -1.20278e+04 8.44647e+01 -9.88157e+03 1.62234e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25923e+03 -8.26703e+03 3.01814e+02 1.02456e+03 Step Time 229000 458.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16231e+03 -1.22826e+04 8.10060e+01 -1.00393e+04 1.75576e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28357e+03 -8.26610e+03 3.26635e+02 1.16359e+03 Step Time 230000 460.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15256e+03 -1.23065e+04 7.73717e+01 -1.00766e+04 1.58676e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48980e+03 -8.26518e+03 2.95195e+02 1.38768e+03 Step Time 231000 462.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02330e+03 -1.21373e+04 6.47064e+01 -1.00493e+04 1.56078e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48853e+03 -8.26656e+03 2.90362e+02 2.46529e+01 Step Time 232000 464.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00971e+03 -1.22091e+04 6.34158e+01 -1.01359e+04 1.59551e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54042e+03 -8.26613e+03 2.96823e+02 -3.19966e+02 Step Time 233000 466.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18438e+03 -1.23560e+04 7.20724e+01 -1.00995e+04 1.68476e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41477e+03 -8.26670e+03 3.13426e+02 1.25474e+03 Step Time 234000 468.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04323e+03 -1.21400e+04 6.94749e+01 -1.00273e+04 1.49634e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53094e+03 -8.26673e+03 2.78374e+02 4.37438e+02 Step Time 235000 470.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07558e+03 -1.20166e+04 7.62394e+01 -9.86477e+03 1.54576e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31901e+03 -8.26469e+03 2.87567e+02 1.14746e+03 Step Time 236000 472.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14507e+03 -1.22263e+04 7.11466e+01 -1.00100e+04 1.68410e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32593e+03 -8.26767e+03 3.13304e+02 1.46178e+03 Step Time 237000 474.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01954e+03 -1.21974e+04 6.83846e+01 -1.01095e+04 1.62210e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48742e+03 -8.26660e+03 3.01769e+02 4.77495e+01 Step Time 238000 476.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12430e+03 -1.21357e+04 7.02847e+01 -9.94112e+03 1.71271e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22841e+03 -8.26725e+03 3.18625e+02 1.38052e+03 Step Time 239000 478.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89176e+03 -1.17841e+04 9.64756e+01 -9.79583e+03 1.58179e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.21404e+03 -8.26604e+03 2.94269e+02 -2.05899e+02 Step Time 240000 480.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96343e+03 -1.19685e+04 7.63693e+01 -9.92869e+03 1.62254e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30615e+03 -8.26548e+03 3.01851e+02 1.54274e+02 Step Time 241000 482.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11115e+03 -1.22373e+04 6.85325e+01 -1.00576e+04 1.68045e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37718e+03 -8.26553e+03 3.12624e+02 8.12781e+02 Step Time 242000 484.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06947e+03 -1.20255e+04 8.29659e+01 -9.87303e+03 1.44345e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42957e+03 -8.26435e+03 2.68534e+02 9.49382e+02 Step Time 243000 486.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97757e+03 -1.20436e+04 7.97577e+01 -9.98629e+03 1.59671e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38958e+03 -8.26455e+03 2.97046e+02 8.66311e+01 Step Time 244000 488.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13236e+03 -1.22308e+04 7.62077e+01 -1.00222e+04 1.68593e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33627e+03 -8.26503e+03 3.13643e+02 1.07910e+03 Step Time 245000 490.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94591e+03 -1.21092e+04 8.05959e+01 -1.00827e+04 1.70629e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37636e+03 -8.26311e+03 3.17432e+02 -4.81739e+02 Step Time 246000 492.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90220e+03 -1.19483e+04 7.00633e+01 -9.97607e+03 1.60862e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36745e+03 -8.26407e+03 2.99262e+02 -3.67308e+02 Step Time 247000 494.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97872e+03 -1.20696e+04 6.52067e+01 -1.00257e+04 1.66344e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36226e+03 -8.26303e+03 3.09459e+02 1.63370e+01 Step Time 248000 496.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04039e+03 -1.21032e+04 8.29821e+01 -9.97983e+03 1.70149e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27834e+03 -8.26324e+03 3.16539e+02 5.90869e+02 Step Time 249000 498.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00606e+03 -1.20142e+04 6.38204e+01 -9.94430e+03 1.64586e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29844e+03 -8.26356e+03 3.06189e+02 1.69052e+02 Step Time 250000 500.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.86356e+03 -1.18302e+04 7.09863e+01 -9.89569e+03 1.53978e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35591e+03 -8.26249e+03 2.86454e+02 -5.96807e+02 Step Time 251000 502.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01465e+03 -1.18776e+04 7.96060e+01 -9.78332e+03 1.60643e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17689e+03 -8.26233e+03 2.98855e+02 1.00532e+03 Step Time 252000 504.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95552e+03 -1.19725e+04 6.75514e+01 -9.94941e+03 1.61597e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33344e+03 -8.26163e+03 3.00628e+02 -2.98868e+02 Step Time 253000 506.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13833e+03 -1.21297e+04 9.13925e+01 -9.89998e+03 1.68708e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.21290e+03 -8.26183e+03 3.13857e+02 1.51619e+03 Step Time 254000 508.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93750e+03 -1.18384e+04 7.87822e+01 -9.82216e+03 1.61560e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.20656e+03 -8.25973e+03 3.00559e+02 1.86274e+02 Step Time 255000 510.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07205e+03 -1.20943e+04 7.12199e+01 -9.95099e+03 1.68715e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26384e+03 -8.26031e+03 3.13871e+02 9.22404e+02 Step Time 256000 512.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03253e+03 -1.20354e+04 7.17197e+01 -9.93113e+03 1.59054e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34058e+03 -8.25958e+03 2.95899e+02 5.60335e+02 Step Time 257000 514.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09260e+03 -1.22597e+04 7.18146e+01 -1.00953e+04 1.57244e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52283e+03 -8.25996e+03 2.92530e+02 5.68635e+02 Step Time 258000 516.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.87173e+03 -1.18687e+04 7.90374e+01 -9.91794e+03 1.54132e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37662e+03 -8.25950e+03 2.86742e+02 -6.44596e+02 Step Time 259000 518.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.88451e+03 -1.20484e+04 7.87759e+01 -1.00851e+04 1.57511e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.51001e+03 -8.25935e+03 2.93028e+02 -1.24857e+03 Step Time 260000 520.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14677e+03 -1.21142e+04 7.38293e+01 -9.89364e+03 1.60797e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28567e+03 -8.25898e+03 2.99141e+02 1.63414e+03 Step Time 261000 522.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98788e+03 -1.19837e+04 8.48968e+01 -9.91088e+03 1.50387e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40701e+03 -8.25777e+03 2.79774e+02 2.69873e+02 Step Time 262000 524.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95085e+03 -1.20013e+04 8.30941e+01 -9.96737e+03 1.62070e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34667e+03 -8.25829e+03 3.01510e+02 4.01029e+00 Step Time 263000 526.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.85450e+03 -1.19677e+04 6.58808e+01 -1.00474e+04 1.67277e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37459e+03 -8.25989e+03 3.11195e+02 -1.22013e+03 Step Time 264000 528.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94412e+03 -1.19254e+04 6.53296e+01 -9.91591e+03 1.56163e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35428e+03 -8.25799e+03 2.90519e+02 -2.09036e+02 Step Time 265000 530.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93173e+03 -1.20221e+04 7.51918e+01 -1.00152e+04 1.57785e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43731e+03 -8.25919e+03 2.93537e+02 -4.54458e+02 Step Time 266000 532.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02075e+03 -1.20855e+04 1.05073e+02 -9.95967e+03 1.56808e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39159e+03 -8.25761e+03 2.91719e+02 2.84432e+02 Step Time 267000 534.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14727e+03 -1.22939e+04 8.15474e+01 -1.00651e+04 1.58516e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47993e+03 -8.25757e+03 2.94897e+02 1.10770e+03 Step Time 268000 536.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90083e+03 -1.20670e+04 8.17297e+01 -1.00845e+04 1.51846e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56603e+03 -8.25814e+03 2.82488e+02 -1.18964e+03 Step Time 269000 538.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02368e+03 -1.21261e+04 7.29527e+01 -1.00295e+04 1.50530e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52421e+03 -8.25836e+03 2.80040e+02 1.10629e+02 Step Time 270000 540.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.81364e+03 -1.18207e+04 6.62565e+01 -9.94079e+03 1.63984e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30095e+03 -8.25914e+03 3.05069e+02 -1.39080e+03 Step Time 271000 542.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.85004e+03 -1.18579e+04 7.63009e+01 -9.93159e+03 1.71271e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.21888e+03 -8.25817e+03 3.18627e+02 -7.81021e+02 Step Time 272000 544.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93689e+03 -1.21084e+04 7.54211e+01 -1.00960e+04 1.62676e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46929e+03 -8.25895e+03 3.02636e+02 -9.43633e+02 Step Time 273000 546.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96425e+03 -1.18818e+04 7.02002e+01 -9.84731e+03 1.58076e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26654e+03 -8.25715e+03 2.94079e+02 4.67682e+02 Step Time 274000 548.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89921e+03 -1.17750e+04 8.32408e+01 -9.79253e+03 1.60590e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.18662e+03 -8.25676e+03 2.98756e+02 5.77685e+01 Step Time 275000 550.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.87490e+03 -1.19048e+04 6.72088e+01 -9.96272e+03 1.57066e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39206e+03 -8.25512e+03 2.92199e+02 -8.56052e+02 Step Time 276000 552.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04284e+03 -1.22001e+04 6.92653e+01 -1.00879e+04 1.65278e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43516e+03 -8.25840e+03 3.07477e+02 1.49434e+00 Step Time 277000 554.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11873e+03 -1.23300e+04 8.13229e+01 -1.01299e+04 1.50433e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.62558e+03 -8.25406e+03 2.79860e+02 4.47117e+02 Step Time 278000 556.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01563e+03 -1.22319e+04 6.45102e+01 -1.01518e+04 1.47038e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.68139e+03 -8.25658e+03 2.73544e+02 -3.28640e+02 Step Time 279000 558.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.78706e+03 -1.18425e+04 7.01157e+01 -9.98528e+03 1.63324e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35204e+03 -8.25751e+03 3.03841e+02 -1.43288e+03 Step Time 280000 560.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10615e+03 -1.20856e+04 6.68655e+01 -9.91263e+03 1.58799e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32464e+03 -8.25665e+03 2.95424e+02 1.29460e+03 Step Time 281000 562.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07267e+03 -1.22255e+04 6.84779e+01 -1.00843e+04 1.74808e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33626e+03 -8.25644e+03 3.25206e+02 4.55891e+02 Step Time 282000 564.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12091e+03 -1.20338e+04 7.80207e+01 -9.83488e+03 1.65595e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17893e+03 -8.25574e+03 3.08067e+02 1.80213e+03 Step Time 283000 566.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05322e+03 -1.20108e+04 8.27262e+01 -9.87482e+03 1.61453e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26029e+03 -8.25579e+03 3.00361e+02 8.12310e+02 Step Time 284000 568.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97917e+03 -1.19970e+04 7.58204e+01 -9.94196e+03 1.61238e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32958e+03 -8.25691e+03 2.99961e+02 1.30674e+02 Step Time 285000 570.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00694e+03 -1.21093e+04 6.51071e+01 -1.00372e+04 1.60021e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43700e+03 -8.25654e+03 2.97696e+02 -6.07154e+01 Step Time 286000 572.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94849e+03 -1.20299e+04 7.13185e+01 -1.00101e+04 1.55812e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45197e+03 -8.25516e+03 2.89867e+02 -9.21731e+01 Step Time 287000 574.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99655e+03 -1.20976e+04 7.17856e+01 -1.00292e+04 1.56337e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46586e+03 -8.25640e+03 2.90843e+02 -5.44496e+01 Step Time 288000 576.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10621e+03 -1.21502e+04 7.29569e+01 -9.97101e+03 1.73351e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.23750e+03 -8.25542e+03 3.22495e+02 1.16495e+03 Step Time 289000 578.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08398e+03 -1.20083e+04 8.57442e+01 -9.83862e+03 1.66100e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17762e+03 -8.25607e+03 3.09005e+02 1.11552e+03 Step Time 290000 580.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97552e+03 -1.19699e+04 7.90053e+01 -9.91540e+03 1.55897e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35644e+03 -8.25403e+03 2.90025e+02 1.85470e+02 Step Time 291000 582.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10892e+03 -1.21590e+04 6.18696e+01 -9.98819e+03 1.54009e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44811e+03 -8.25537e+03 2.86512e+02 8.25500e+02 Step Time 292000 584.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94101e+03 -1.17941e+04 7.14359e+01 -9.78165e+03 1.60633e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17532e+03 -8.25482e+03 2.98836e+02 7.32942e+02 Step Time 293000 586.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99242e+03 -1.22277e+04 6.56715e+01 -1.01696e+04 1.66301e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50662e+03 -8.25528e+03 3.09380e+02 -6.78011e+02 Step Time 294000 588.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11238e+03 -1.23621e+04 6.16333e+01 -1.01881e+04 1.59252e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.59556e+03 -8.25632e+03 2.96266e+02 1.27784e+02 Step Time 295000 590.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.22655e+03 -1.25432e+04 8.22257e+01 -1.02344e+04 1.56457e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.66983e+03 -8.25529e+03 2.91066e+02 7.86471e+02 Step Time 296000 592.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98174e+03 -1.20681e+04 6.64222e+01 -1.00199e+04 1.60881e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41113e+03 -8.25577e+03 2.99297e+02 -6.12446e+01 Step Time 297000 594.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92684e+03 -1.19192e+04 6.48072e+01 -9.92750e+03 1.53873e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38878e+03 -8.25563e+03 2.86259e+02 -4.59129e+02 Step Time 298000 596.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04816e+03 -1.20445e+04 6.62938e+01 -9.93000e+03 1.58088e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34911e+03 -8.25517e+03 2.94102e+02 6.67261e+02 Step Time 299000 598.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10050e+03 -1.20888e+04 7.94625e+01 -9.90885e+03 1.56715e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34170e+03 -8.25459e+03 2.91546e+02 9.56480e+02 Step Time 300000 600.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94516e+03 -1.20293e+04 7.60468e+01 -1.00081e+04 1.59948e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40866e+03 -8.25463e+03 2.97561e+02 -4.02365e+02 Step Time 301000 602.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91808e+03 -1.20049e+04 8.00175e+01 -1.00068e+04 1.54215e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46468e+03 -8.25302e+03 2.86896e+02 -4.75484e+02 Step Time 302000 604.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04747e+03 -1.20924e+04 8.36951e+01 -9.96119e+03 1.61952e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34167e+03 -8.25336e+03 3.01289e+02 5.00842e+02 Step Time 303000 606.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96849e+03 -1.20141e+04 7.68688e+01 -9.96874e+03 1.61460e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35414e+03 -8.25365e+03 3.00375e+02 3.25790e+01 Step Time 304000 608.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14875e+03 -1.22592e+04 6.85349e+01 -1.00420e+04 1.56573e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47622e+03 -8.25379e+03 2.91282e+02 1.19944e+03 Step Time 305000 610.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99889e+03 -1.20156e+04 6.20015e+01 -9.95474e+03 1.61903e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33571e+03 -8.25452e+03 3.01198e+02 -6.88553e+01 Step Time 306000 612.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93496e+03 -1.18966e+04 9.60753e+01 -9.86555e+03 1.65454e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.21101e+03 -8.25349e+03 3.07803e+02 -1.56989e+02 Step Time 307000 614.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.20915e+03 -1.20525e+04 9.75789e+01 -9.74580e+03 1.55416e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.19164e+03 -8.25135e+03 2.89129e+02 2.55728e+03 Step Time 308000 616.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15831e+03 -1.22257e+04 7.56496e+01 -9.99177e+03 1.60270e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38907e+03 -8.25493e+03 2.98160e+02 1.51188e+03 Step Time 309000 618.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10359e+03 -1.21664e+04 7.89575e+01 -9.98386e+03 1.51666e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46720e+03 -8.25289e+03 2.82154e+02 9.66653e+02 Step Time 310000 620.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17646e+03 -1.23620e+04 7.92141e+01 -1.01063e+04 1.59183e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.51452e+03 -8.25461e+03 2.96137e+02 1.24272e+03 Step Time 311000 622.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98449e+03 -1.20022e+04 6.63473e+01 -9.95137e+03 1.61036e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34101e+03 -8.25507e+03 2.99585e+02 3.08369e+02 Step Time 312000 624.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07454e+03 -1.21588e+04 8.25067e+01 -1.00018e+04 1.66498e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33677e+03 -8.25527e+03 3.09747e+02 8.31421e+02 Step Time 313000 626.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03139e+03 -1.20533e+04 7.64022e+01 -9.94549e+03 1.56860e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37690e+03 -8.25679e+03 2.91816e+02 7.72138e+02 Step Time 314000 628.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05574e+03 -1.21625e+04 7.29408e+01 -1.00338e+04 1.67919e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35462e+03 -8.25543e+03 3.12389e+02 5.28707e+02 Step Time 315000 630.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14934e+03 -1.22046e+04 7.12749e+01 -9.98395e+03 1.65749e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32646e+03 -8.25350e+03 3.08352e+02 1.64348e+03 Step Time 316000 632.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89780e+03 -1.19482e+04 7.35566e+01 -9.97689e+03 1.54282e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43407e+03 -8.25389e+03 2.87020e+02 -7.64047e+02 Step Time 317000 634.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93575e+03 -1.20453e+04 7.55464e+01 -1.00340e+04 1.60910e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42491e+03 -8.25354e+03 2.99351e+02 -2.40028e+02 Step Time 318000 636.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13316e+03 -1.23162e+04 6.70307e+01 -1.01160e+04 1.59474e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52125e+03 -8.25435e+03 2.96679e+02 5.27505e+02 Step Time 319000 638.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91317e+03 -1.18475e+04 6.91512e+01 -9.86522e+03 1.50483e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36040e+03 -8.25338e+03 2.79952e+02 -2.77655e+02 Step Time 320000 640.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99019e+03 -1.20471e+04 7.34984e+01 -9.98340e+03 1.54414e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43926e+03 -8.25232e+03 2.87265e+02 1.47880e+02 Step Time 321000 642.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18924e+03 -1.22276e+04 7.73050e+01 -9.96109e+03 1.61614e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34495e+03 -8.25212e+03 3.00661e+02 1.83483e+03 Step Time 322000 644.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.24240e+03 -1.23041e+04 7.31232e+01 -9.98862e+03 1.64354e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34508e+03 -8.25193e+03 3.05758e+02 2.39027e+03 Step Time 323000 646.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94613e+03 -1.19013e+04 6.66172e+01 -9.88858e+03 1.66275e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22583e+03 -8.25250e+03 3.09331e+02 -5.96287e+01 Step Time 324000 648.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94129e+03 -1.19451e+04 6.25665e+01 -9.94120e+03 1.65348e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28772e+03 -8.25226e+03 3.07607e+02 -1.87937e+02 Step Time 325000 650.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98301e+03 -1.20430e+04 6.21831e+01 -9.99778e+03 1.53605e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46172e+03 -8.25000e+03 2.85761e+02 -7.57887e+01 Step Time 326000 652.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09731e+03 -1.22568e+04 7.34405e+01 -1.00861e+04 1.52364e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56243e+03 -8.25024e+03 2.83452e+02 4.89133e+02 Step Time 327000 654.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.87707e+03 -1.19394e+04 7.91836e+01 -9.98319e+03 1.63066e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35253e+03 -8.25219e+03 3.03362e+02 -4.92299e+02 Step Time 328000 656.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98128e+03 -1.21818e+04 6.18106e+01 -1.01387e+04 1.58726e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.55142e+03 -8.25421e+03 2.95288e+02 -3.88811e+02 Step Time 329000 658.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96538e+03 -1.20851e+04 7.29090e+01 -1.00468e+04 1.59711e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44971e+03 -8.25280e+03 2.97120e+02 -3.29143e+02 Step Time 330000 660.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99963e+03 -1.20148e+04 8.56337e+01 -9.92956e+03 1.63459e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29497e+03 -8.25233e+03 3.04093e+02 5.45356e+02 Step Time 331000 662.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.21684e+03 -1.23675e+04 7.53246e+01 -1.00754e+04 1.62886e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44652e+03 -8.25050e+03 3.03027e+02 1.75535e+03 Step Time 332000 664.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.20325e+03 -1.23188e+04 7.25004e+01 -1.00430e+04 1.62883e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41422e+03 -8.25101e+03 3.03021e+02 1.41218e+03 Step Time 333000 666.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03787e+03 -1.22182e+04 6.50481e+01 -1.01153e+04 1.60804e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50722e+03 -8.25281e+03 2.99154e+02 1.27618e+02 Step Time 334000 668.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03224e+03 -1.22211e+04 8.41831e+01 -1.01047e+04 1.54300e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56170e+03 -8.25156e+03 2.87054e+02 -7.98363e+01 Step Time 335000 670.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.19720e+03 -1.23721e+04 7.06401e+01 -1.01042e+04 1.57371e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53051e+03 -8.24912e+03 2.92768e+02 1.36609e+03 Step Time 336000 672.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95128e+03 -1.20950e+04 6.54215e+01 -1.00783e+04 1.53490e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54335e+03 -8.25081e+03 2.85548e+02 -4.07908e+02 Step Time 337000 674.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98606e+03 -1.20181e+04 7.52178e+01 -9.95682e+03 1.63185e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32497e+03 -8.25044e+03 3.03583e+02 1.65043e+02 Step Time 338000 676.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95578e+03 -1.19838e+04 6.77816e+01 -9.96027e+03 1.58643e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37384e+03 -8.25079e+03 2.95132e+02 -2.32782e+02 Step Time 339000 678.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09606e+03 -1.21001e+04 5.84899e+01 -9.94553e+03 1.59877e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34675e+03 -8.25203e+03 2.97430e+02 1.17152e+03 Step Time 340000 680.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.23948e+03 -1.23399e+04 7.23047e+01 -1.00281e+04 1.63976e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38830e+03 -8.24998e+03 3.05055e+02 2.01638e+03 Step Time 341000 682.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89498e+03 -1.19704e+04 6.92357e+01 -1.00061e+04 1.62218e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38396e+03 -8.25105e+03 3.01784e+02 -7.31075e+02 Step Time 342000 684.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06802e+03 -1.21160e+04 7.03678e+01 -9.97760e+03 1.77495e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.20266e+03 -8.25064e+03 3.30204e+02 7.00682e+02 Step Time 343000 686.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95438e+03 -1.20284e+04 6.68951e+01 -1.00072e+04 1.59699e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41019e+03 -8.24971e+03 2.97097e+02 -2.03956e+02 Step Time 344000 688.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93190e+03 -1.17904e+04 7.18476e+01 -9.78669e+03 1.64843e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.13826e+03 -8.24947e+03 3.06667e+02 5.21461e+02 Step Time 345000 690.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.20514e+03 -1.23934e+04 7.60230e+01 -1.01122e+04 1.55156e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56065e+03 -8.24789e+03 2.88646e+02 1.45031e+03 Step Time 346000 692.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01952e+03 -1.22295e+04 7.94350e+01 -1.01305e+04 1.64823e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48231e+03 -8.24755e+03 3.06630e+02 2.41912e+01 Step Time 347000 694.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.24612e+03 -1.23879e+04 6.63357e+01 -1.00755e+04 1.66930e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40617e+03 -8.24906e+03 3.10551e+02 1.82329e+03 Step Time 348000 696.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91607e+03 -1.18800e+04 7.62589e+01 -9.88771e+03 1.52441e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36330e+03 -8.24751e+03 2.83595e+02 -5.61424e+02 Step Time 349000 698.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15232e+03 -1.22539e+04 7.34550e+01 -1.00281e+04 1.59165e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43644e+03 -8.24771e+03 2.96104e+02 1.13678e+03 Step Time 350000 700.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10638e+03 -1.21833e+04 8.10174e+01 -9.99593e+03 1.63218e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36375e+03 -8.24693e+03 3.03644e+02 1.07841e+03 Step Time 351000 702.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06635e+03 -1.21578e+04 6.79815e+01 -1.00235e+04 1.57017e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45329e+03 -8.24686e+03 2.92108e+02 5.22946e+02 Step Time 352000 704.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08052e+03 -1.22301e+04 7.70920e+01 -1.00725e+04 1.61811e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45438e+03 -8.24748e+03 3.01027e+02 3.63002e+02 Step Time 353000 706.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01870e+03 -1.21015e+04 7.73309e+01 -1.00055e+04 1.66420e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34131e+03 -8.24598e+03 3.09602e+02 4.87871e+02 Step Time 354000 708.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98609e+03 -1.19559e+04 8.13274e+01 -9.88848e+03 1.63006e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25842e+03 -8.24713e+03 3.03250e+02 3.39865e+02 Step Time 355000 710.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.22876e+03 -1.23243e+04 7.16753e+01 -1.00239e+04 1.64120e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38271e+03 -8.24646e+03 3.05323e+02 1.80533e+03 Step Time 356000 712.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.17202e+03 -1.23243e+04 7.42687e+01 -1.00780e+04 1.57269e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50532e+03 -8.24510e+03 2.92577e+02 1.20828e+03 Step Time 357000 714.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06982e+03 -1.21228e+04 8.43253e+01 -9.96866e+03 1.64495e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32371e+03 -8.24563e+03 3.06021e+02 7.30220e+02 Step Time 358000 716.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13103e+03 -1.22762e+04 7.73474e+01 -1.00678e+04 1.60955e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45826e+03 -8.24559e+03 2.99434e+02 9.00731e+02 Step Time 359000 718.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05080e+03 -1.20860e+04 8.68587e+01 -9.94831e+03 1.63648e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31183e+03 -8.24666e+03 3.04444e+02 7.60308e+02 Step Time 360000 720.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.76947e+03 -1.17343e+04 8.73603e+01 -9.87750e+03 1.61769e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25981e+03 -8.24686e+03 3.00948e+02 -1.29704e+03 Step Time 361000 722.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09108e+03 -1.22001e+04 7.25643e+01 -1.00365e+04 1.73999e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29651e+03 -8.24477e+03 3.23702e+02 7.48182e+02 Step Time 362000 724.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04586e+03 -1.21199e+04 7.82458e+01 -9.99578e+03 1.57061e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42517e+03 -8.24362e+03 2.92191e+02 4.00489e+02 Step Time 363000 726.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12345e+03 -1.23147e+04 7.75179e+01 -1.01137e+04 1.57791e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53583e+03 -8.24502e+03 2.93549e+02 7.72788e+02 Step Time 364000 728.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98219e+03 -1.20949e+04 7.47852e+01 -1.00380e+04 1.61112e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42685e+03 -8.24433e+03 2.99726e+02 -2.70182e+02 Step Time 365000 730.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.85562e+03 -1.19924e+04 7.60740e+01 -1.00607e+04 1.71308e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34759e+03 -8.24447e+03 3.18695e+02 -1.27081e+03 Step Time 366000 732.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97764e+03 -1.20431e+04 7.13341e+01 -9.99416e+03 1.66093e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33323e+03 -8.24505e+03 3.08992e+02 4.47141e+01 Step Time 367000 734.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09388e+03 -1.21255e+04 7.50041e+01 -9.95658e+03 1.67564e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28094e+03 -8.24356e+03 3.11730e+02 1.14725e+03 Step Time 368000 736.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91663e+03 -1.18735e+04 7.52416e+01 -9.88167e+03 1.57458e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30708e+03 -8.24247e+03 2.92929e+02 -2.68351e+02 Step Time 369000 738.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94453e+03 -1.20320e+04 7.85864e+01 -1.00088e+04 1.66495e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34389e+03 -8.24489e+03 3.09741e+02 -1.56214e+02 Step Time 370000 740.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91992e+03 -1.19737e+04 8.02461e+01 -9.97356e+03 1.58557e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38800e+03 -8.24339e+03 2.94973e+02 -3.72270e+02 Step Time 371000 742.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97181e+03 -1.20553e+04 7.13975e+01 -1.00121e+04 1.61266e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39940e+03 -8.24431e+03 3.00013e+02 -4.41795e+02 Step Time 372000 744.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09973e+03 -1.21453e+04 7.54297e+01 -9.97015e+03 1.70352e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26663e+03 -8.24230e+03 3.16915e+02 1.13030e+03 Step Time 373000 746.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.85372e+03 -1.18229e+04 6.82677e+01 -9.90090e+03 1.64369e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25721e+03 -8.24306e+03 3.05786e+02 -5.13240e+02 Step Time 374000 748.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12445e+03 -1.21916e+04 8.04977e+01 -9.98667e+03 1.57487e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41179e+03 -8.24261e+03 2.92984e+02 9.04449e+02 Step Time 375000 750.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00141e+03 -1.22261e+04 6.79342e+01 -1.01568e+04 1.57746e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.57929e+03 -8.24350e+03 2.93464e+02 -5.33319e+02 Step Time 376000 752.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11443e+03 -1.22691e+04 7.95025e+01 -1.00751e+04 1.72253e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35260e+03 -8.24267e+03 3.20453e+02 8.85242e+02 Step Time 377000 754.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96270e+03 -1.20250e+04 9.42063e+01 -9.96809e+03 1.62285e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34524e+03 -8.24346e+03 3.01908e+02 -2.53180e+02 Step Time 378000 756.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05590e+03 -1.22016e+04 7.01189e+01 -1.00755e+04 1.54443e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53111e+03 -8.24149e+03 2.87320e+02 2.02449e+02 Step Time 379000 758.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.25888e+03 -1.23378e+04 6.59592e+01 -1.00130e+04 1.57957e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43338e+03 -8.24333e+03 2.93858e+02 2.05863e+03 Step Time 380000 760.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12453e+03 -1.22372e+04 7.34117e+01 -1.00392e+04 1.75092e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28831e+03 -8.24392e+03 3.25734e+02 1.13901e+03 Step Time 381000 762.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18512e+03 -1.24042e+04 6.50198e+01 -1.01541e+04 1.49090e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.66321e+03 -8.24313e+03 2.77361e+02 9.03083e+02 Step Time 382000 764.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10693e+03 -1.23353e+04 6.68675e+01 -1.01615e+04 1.70315e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45838e+03 -8.24485e+03 3.16847e+02 4.27975e+02 Step Time 383000 766.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08979e+03 -1.22697e+04 7.27700e+01 -1.01071e+04 1.62338e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48373e+03 -8.24445e+03 3.02007e+02 4.81196e+02 Step Time 384000 768.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04817e+03 -1.21492e+04 7.28984e+01 -1.00281e+04 1.56768e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46046e+03 -8.24516e+03 2.91645e+02 5.81195e+02 Step Time 385000 770.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00983e+03 -1.20692e+04 6.87217e+01 -9.99060e+03 1.58754e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40306e+03 -8.24477e+03 2.95339e+02 1.19045e+02 Step Time 386000 772.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92939e+03 -1.19109e+04 7.67680e+01 -9.90473e+03 1.60081e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30392e+03 -8.24431e+03 2.97808e+02 -6.57937e+01 Step Time 387000 774.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99673e+03 -1.20245e+04 6.89023e+01 -9.95883e+03 1.58138e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37745e+03 -8.24343e+03 2.94194e+02 9.17688e+01 Step Time 388000 776.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96948e+03 -1.20122e+04 7.91166e+01 -9.96358e+03 1.65624e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30733e+03 -8.24258e+03 3.08121e+02 -8.11845e+00 Step Time 389000 778.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09146e+03 -1.20151e+04 6.85447e+01 -9.85507e+03 1.68225e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17282e+03 -8.24398e+03 3.12960e+02 1.44460e+03 Step Time 390000 780.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.26570e+03 -1.23092e+04 6.32021e+01 -9.98033e+03 1.60636e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37397e+03 -8.24328e+03 2.98841e+02 2.13091e+03 Step Time 391000 782.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.86878e+03 -1.19966e+04 8.04151e+01 -1.00474e+04 1.67125e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37615e+03 -8.24476e+03 3.10913e+02 -9.91383e+02 Step Time 392000 784.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.84243e+03 -1.17906e+04 6.69156e+01 -9.88125e+03 1.49509e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38616e+03 -8.24329e+03 2.78141e+02 -8.70075e+02 Step Time 393000 786.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14638e+03 -1.21636e+04 7.97030e+01 -9.93754e+03 1.62560e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31195e+03 -8.24217e+03 3.02419e+02 1.53977e+03 Step Time 394000 788.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89254e+03 -1.18503e+04 7.51771e+01 -9.88257e+03 1.51683e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36575e+03 -8.24251e+03 2.82185e+02 -3.82801e+02 Step Time 395000 790.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98030e+03 -1.19715e+04 7.48108e+01 -9.91635e+03 1.61719e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29916e+03 -8.24311e+03 3.00855e+02 3.45299e+02 Step Time 396000 792.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93908e+03 -1.19323e+04 6.88680e+01 -9.92435e+03 1.61602e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30833e+03 -8.24037e+03 3.00638e+02 -4.41609e+01 Step Time 397000 794.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92321e+03 -1.18110e+04 8.33099e+01 -9.80451e+03 1.62702e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17749e+03 -8.24152e+03 3.02684e+02 2.79206e+02 Step Time 398000 796.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97189e+03 -1.19585e+04 8.01252e+01 -9.90651e+03 1.62779e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27872e+03 -8.24244e+03 3.02827e+02 2.31845e+02 Step Time 399000 798.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93252e+03 -1.18160e+04 8.40990e+01 -9.79939e+03 1.63845e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.16095e+03 -8.24238e+03 3.04811e+02 3.24140e+02 Step Time 400000 800.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97178e+03 -1.20321e+04 8.17309e+01 -9.97859e+03 1.54312e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43547e+03 -8.24126e+03 2.87077e+02 -4.80180e+01 Step Time 401000 802.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07381e+03 -1.22009e+04 6.99829e+01 -1.00571e+04 1.67089e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38617e+03 -8.24087e+03 3.10846e+02 3.89502e+02 Step Time 402000 804.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03827e+03 -1.22040e+04 7.51785e+01 -1.00906e+04 1.56422e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52636e+03 -8.24134e+03 2.91001e+02 -2.31254e+02 Step Time 403000 806.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03157e+03 -1.21620e+04 7.38936e+01 -1.00565e+04 1.57900e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47752e+03 -8.24076e+03 2.93752e+02 6.41963e+01 Step Time 404000 808.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01784e+03 -1.20771e+04 7.28387e+01 -9.98644e+03 1.73500e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25144e+03 -8.24251e+03 3.22773e+02 4.54789e+02 Step Time 405000 810.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95598e+03 -1.18900e+04 7.79772e+01 -9.85606e+03 1.56745e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28861e+03 -8.24196e+03 2.91602e+02 3.49597e+02 Step Time 406000 812.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95374e+03 -1.20376e+04 6.93506e+01 -1.00145e+04 1.58439e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43012e+03 -8.24107e+03 2.94753e+02 -5.06762e+02 Step Time 407000 814.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96433e+03 -1.19514e+04 7.90641e+01 -9.90800e+03 1.68037e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.22764e+03 -8.23982e+03 3.12609e+02 8.78897e+01 Step Time 408000 816.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01249e+03 -1.20518e+04 6.69758e+01 -9.97233e+03 1.82201e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.15032e+03 -8.24163e+03 3.38959e+02 4.71077e+02 Step Time 409000 818.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97978e+03 -1.18049e+04 8.43496e+01 -9.74077e+03 1.59144e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.14934e+03 -8.23967e+03 2.96065e+02 7.35890e+02 Step Time 410000 820.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97978e+03 -1.21479e+04 7.30134e+01 -1.00951e+04 1.62573e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46937e+03 -8.24131e+03 3.02444e+02 -2.25050e+02 Step Time 411000 822.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.83685e+03 -1.18732e+04 7.82669e+01 -9.95813e+03 1.50656e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45157e+03 -8.24027e+03 2.80275e+02 -1.22494e+03 Step Time 412000 824.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.19344e+03 -1.23110e+04 7.30776e+01 -1.00445e+04 1.54743e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49709e+03 -8.23932e+03 2.87878e+02 1.45988e+03 Step Time 413000 826.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07726e+03 -1.22551e+04 7.87561e+01 -1.00990e+04 1.79153e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30750e+03 -8.24084e+03 3.33290e+02 7.23394e+02 Step Time 414000 828.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95980e+03 -1.19568e+04 8.60972e+01 -9.91091e+03 1.55518e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35574e+03 -8.24019e+03 2.89319e+02 -5.24371e+01 Step Time 415000 830.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07702e+03 -1.20652e+04 8.46101e+01 -9.90360e+03 1.59195e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31165e+03 -8.23678e+03 2.96160e+02 1.14700e+03 Step Time 416000 832.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.07429e+03 -1.21270e+04 7.69698e+01 -9.97572e+03 1.63554e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34019e+03 -8.23920e+03 3.04269e+02 1.03020e+03 Step Time 417000 834.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02059e+03 -1.21493e+04 7.03558e+01 -1.00584e+04 1.69727e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36114e+03 -8.24121e+03 3.15753e+02 5.80658e+01 Step Time 418000 836.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00483e+03 -1.20429e+04 7.42665e+01 -9.96385e+03 1.54092e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42293e+03 -8.24083e+03 2.86667e+02 -1.27150e+02 Step Time 419000 838.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10070e+03 -1.23083e+04 8.30670e+01 -1.01245e+04 1.73993e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38462e+03 -8.23932e+03 3.23690e+02 6.38265e+02 Step Time 420000 840.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00324e+03 -1.20299e+04 8.88967e+01 -9.93773e+03 1.57258e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36515e+03 -8.23800e+03 2.92557e+02 7.58978e+01 Step Time 421000 842.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.85493e+03 -1.20113e+04 7.34761e+01 -1.00829e+04 1.52203e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56087e+03 -8.23699e+03 2.83153e+02 -1.26697e+03 Step Time 422000 844.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96642e+03 -1.20282e+04 5.83255e+01 -1.00034e+04 1.49375e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50968e+03 -8.23872e+03 2.77891e+02 2.06535e+00 Step Time 423000 846.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12491e+03 -1.21281e+04 7.71492e+01 -9.92600e+03 1.64400e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28199e+03 -8.23844e+03 3.05844e+02 1.50178e+03 Step Time 424000 848.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.24611e+03 -1.24429e+04 7.64658e+01 -1.01203e+04 1.55027e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.57002e+03 -8.23684e+03 2.88407e+02 1.79841e+03 Step Time 425000 850.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96736e+03 -1.20025e+04 7.06739e+01 -9.96445e+03 1.61475e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34970e+03 -8.23834e+03 3.00401e+02 7.13059e+01 Step Time 426000 852.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99343e+03 -1.22007e+04 7.34049e+01 -1.01339e+04 1.57012e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.56378e+03 -8.23888e+03 2.92100e+02 -4.15090e+02 Step Time 427000 854.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02215e+03 -1.22647e+04 7.66329e+01 -1.01659e+04 1.53211e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.63376e+03 -8.23832e+03 2.85029e+02 -3.29600e+02 Step Time 428000 856.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02204e+03 -1.20871e+04 6.96781e+01 -9.99539e+03 1.57995e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41544e+03 -8.23792e+03 2.93928e+02 2.67624e+02 Step Time 429000 858.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96614e+03 -1.21348e+04 6.56820e+01 -1.01030e+04 1.47976e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.62326e+03 -8.23924e+03 2.75289e+02 -6.56183e+02 Step Time 430000 860.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.23014e+03 -1.22670e+04 9.10919e+01 -9.94578e+03 1.58678e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35900e+03 -8.23920e+03 2.95198e+02 2.12522e+03 Step Time 431000 862.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03290e+03 -1.22093e+04 6.48964e+01 -1.01115e+04 1.63965e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47182e+03 -8.23958e+03 3.05034e+02 2.28764e+02 Step Time 432000 864.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98403e+03 -1.20832e+04 7.49841e+01 -1.00242e+04 1.60976e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41441e+03 -8.24031e+03 2.99474e+02 -2.19451e+02 Step Time 433000 866.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16855e+03 -1.23536e+04 6.70208e+01 -1.01180e+04 1.61928e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49877e+03 -8.24013e+03 3.01244e+02 1.01148e+03 Step Time 434000 868.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13790e+03 -1.21588e+04 7.52312e+01 -9.94564e+03 1.54326e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40238e+03 -8.23765e+03 2.87102e+02 1.40266e+03 Step Time 435000 870.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16940e+03 -1.22959e+04 6.45317e+01 -1.00620e+04 1.58426e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47771e+03 -8.23846e+03 2.94730e+02 1.22205e+03 Step Time 436000 872.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.19217e+03 -1.22813e+04 7.82451e+01 -1.00109e+04 1.54691e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46402e+03 -8.23881e+03 2.87782e+02 1.50459e+03 Step Time 437000 874.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14486e+03 -1.22891e+04 6.95820e+01 -1.00746e+04 1.57101e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50363e+03 -8.23883e+03 2.92264e+02 7.44649e+02 Step Time 438000 876.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11503e+03 -1.22387e+04 6.99767e+01 -1.00537e+04 1.55605e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49762e+03 -8.23658e+03 2.89482e+02 8.79238e+02 Step Time 439000 878.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11643e+03 -1.22190e+04 7.36786e+01 -1.00289e+04 1.59875e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43014e+03 -8.23885e+03 2.97425e+02 8.68112e+02 Step Time 440000 880.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09355e+03 -1.22499e+04 7.45057e+01 -1.00818e+04 1.54147e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.54035e+03 -8.23633e+03 2.86769e+02 4.63012e+02 Step Time 441000 882.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02702e+03 -1.21386e+04 7.93150e+01 -1.00323e+04 1.56839e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46388e+03 -8.23928e+03 2.91778e+02 2.34577e+02 Step Time 442000 884.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.89923e+03 -1.19227e+04 7.86150e+01 -9.94484e+03 1.60952e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33531e+03 -8.23863e+03 2.99430e+02 -5.75092e+02 Step Time 443000 886.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12183e+03 -1.22195e+04 7.51856e+01 -1.00225e+04 1.67779e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34467e+03 -8.23783e+03 3.12129e+02 1.15360e+03 Step Time 444000 888.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03263e+03 -1.21544e+04 7.26087e+01 -1.00492e+04 1.63552e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41364e+03 -8.23975e+03 3.04266e+02 3.26125e+02 Step Time 445000 890.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04607e+03 -1.20952e+04 8.44144e+01 -9.96469e+03 1.66463e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30006e+03 -8.23786e+03 3.09681e+02 5.99889e+02 Step Time 446000 892.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.88243e+03 -1.17706e+04 7.56816e+01 -9.81252e+03 1.67433e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.13819e+03 -8.24012e+03 3.11486e+02 -1.10011e+02 Step Time 447000 894.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00700e+03 -1.18730e+04 8.11667e+01 -9.78480e+03 1.61192e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17288e+03 -8.23909e+03 2.99876e+02 7.41376e+02 Step Time 448000 896.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18921e+03 -1.22073e+04 7.41982e+01 -9.94389e+03 1.57226e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37163e+03 -8.23790e+03 2.92497e+02 2.03532e+03 Step Time 449000 898.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97699e+03 -1.20740e+04 7.68029e+01 -1.00202e+04 1.57980e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44037e+03 -8.23899e+03 2.93899e+02 -5.34613e+01 Step Time 450000 900.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92922e+03 -1.20730e+04 8.18166e+01 -1.00620e+04 1.65041e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41155e+03 -8.23866e+03 3.07036e+02 -6.22031e+02 Step Time 451000 902.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01315e+03 -1.20990e+04 6.56134e+01 -1.00202e+04 1.58044e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43980e+03 -8.23935e+03 2.94018e+02 3.05545e+02 Step Time 452000 904.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93631e+03 -1.20631e+04 7.16529e+01 -1.00551e+04 1.53360e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52154e+03 -8.23787e+03 2.85305e+02 -6.29006e+02 Step Time 453000 906.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.22202e+03 -1.23979e+04 6.48410e+01 -1.01111e+04 1.60778e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50330e+03 -8.23577e+03 2.99105e+02 1.45632e+03 Step Time 454000 908.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.21317e+03 -1.24097e+04 6.75720e+01 -1.01289e+04 1.59800e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53094e+03 -8.23783e+03 2.97285e+02 1.24192e+03 Step Time 455000 910.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.79913e+03 -1.18167e+04 6.67065e+01 -9.95091e+03 1.75563e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.19527e+03 -8.23940e+03 3.26611e+02 -1.12032e+03 Step Time 456000 912.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05491e+03 -1.21331e+04 6.88832e+01 -1.00093e+04 1.70833e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30093e+03 -8.23903e+03 3.17812e+02 6.91237e+02 Step Time 457000 914.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.83218e+03 -1.17247e+04 7.88759e+01 -9.81360e+03 1.69596e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.11764e+03 -8.23898e+03 3.15510e+02 -3.99766e+02 Step Time 458000 916.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01537e+03 -1.19095e+04 7.34697e+01 -9.82062e+03 1.70795e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.11267e+03 -8.23950e+03 3.17741e+02 8.22307e+02 Step Time 459000 918.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.85601e+03 -1.17433e+04 7.32668e+01 -9.81400e+03 1.63532e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.17868e+03 -8.23724e+03 3.04228e+02 -4.12916e+02 Step Time 460000 920.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03438e+03 -1.18624e+04 7.37515e+01 -9.75423e+03 1.66663e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.08759e+03 -8.23616e+03 3.10054e+02 1.48139e+03 Step Time 461000 922.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04636e+03 -1.20691e+04 7.87624e+01 -9.94395e+03 1.76180e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.18216e+03 -8.23837e+03 3.27758e+02 6.14881e+02 Step Time 462000 924.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95138e+03 -1.19727e+04 7.99554e+01 -9.94140e+03 1.59008e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35132e+03 -8.23739e+03 2.95812e+02 1.07797e+02 Step Time 463000 926.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94031e+03 -1.18257e+04 7.47267e+01 -9.81061e+03 1.65900e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.15161e+03 -8.23757e+03 3.08634e+02 2.64694e+02 Step Time 464000 928.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15094e+03 -1.22234e+04 7.94598e+01 -9.99296e+03 1.59114e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40182e+03 -8.23728e+03 2.96010e+02 1.50448e+03 Step Time 465000 930.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01526e+03 -1.21487e+04 7.27990e+01 -1.00607e+04 1.67618e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38449e+03 -8.23662e+03 3.11831e+02 5.79612e+01 Step Time 466000 932.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.25853e+03 -1.22519e+04 7.30410e+01 -9.92032e+03 1.61408e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30624e+03 -8.23617e+03 3.00277e+02 2.11844e+03 Step Time 467000 934.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93874e+03 -1.20370e+04 6.74708e+01 -1.00308e+04 1.68035e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35043e+03 -8.23885e+03 3.12606e+02 -5.44111e+02 Step Time 468000 936.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.24661e+03 -1.23636e+04 7.17834e+01 -1.00452e+04 1.52625e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.51892e+03 -8.23640e+03 2.83937e+02 2.05311e+03 Step Time 469000 938.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.98318e+03 -1.20625e+04 7.52730e+01 -1.00041e+04 1.63563e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36846e+03 -8.23610e+03 3.04286e+02 -1.88438e+02 Step Time 470000 940.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11202e+03 -1.22079e+04 8.19743e+01 -1.00139e+04 1.53150e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.48239e+03 -8.23512e+03 2.84914e+02 1.12757e+03 Step Time 471000 942.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90863e+03 -1.20520e+04 6.80520e+01 -1.00753e+04 1.57988e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49540e+03 -8.23666e+03 2.93916e+02 -8.99339e+02 Step Time 472000 944.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09211e+03 -1.21437e+04 6.40241e+01 -9.98756e+03 1.49751e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.49005e+03 -8.23748e+03 2.78591e+02 9.59201e+02 Step Time 473000 946.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03728e+03 -1.20281e+04 6.76096e+01 -9.92325e+03 1.58674e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.33651e+03 -8.23881e+03 2.95191e+02 4.85490e+02 Step Time 474000 948.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18577e+03 -1.23310e+04 7.53446e+01 -1.00699e+04 1.59908e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.47083e+03 -8.23852e+03 2.97487e+02 1.68137e+03 Step Time 475000 950.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97685e+03 -1.20108e+04 7.60628e+01 -9.95792e+03 1.52392e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43401e+03 -8.23842e+03 2.83503e+02 -1.45407e+02 Step Time 476000 952.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10567e+03 -1.22871e+04 7.06747e+01 -1.01107e+04 1.58566e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52506e+03 -8.23691e+03 2.94990e+02 6.09614e+02 Step Time 477000 954.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16577e+03 -1.22264e+04 9.29385e+01 -9.96768e+03 1.67075e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29693e+03 -8.23654e+03 3.10821e+02 1.72329e+03 Step Time 478000 956.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03264e+03 -1.21562e+04 6.52993e+01 -1.00583e+04 1.60187e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45641e+03 -8.23795e+03 2.98006e+02 1.16970e+02 Step Time 479000 958.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93720e+03 -1.19608e+04 8.08510e+01 -9.94277e+03 1.63385e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30893e+03 -8.23837e+03 3.03954e+02 2.05024e+01 Step Time 480000 960.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91543e+03 -1.18990e+04 6.78451e+01 -9.91572e+03 1.66706e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24867e+03 -8.23900e+03 3.10133e+02 -5.28287e+01 Step Time 481000 962.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03259e+03 -1.18380e+04 7.43308e+01 -9.73104e+03 1.56493e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.16611e+03 -8.23897e+03 2.91134e+02 1.29073e+03 Step Time 482000 964.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90038e+03 -1.17295e+04 6.29986e+01 -9.76616e+03 1.63563e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.13053e+03 -8.23973e+03 3.04287e+02 1.59714e+01 Step Time 483000 966.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95059e+03 -1.19415e+04 8.42113e+01 -9.90667e+03 1.55845e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34822e+03 -8.23798e+03 2.89928e+02 -1.69724e+01 Step Time 484000 968.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96062e+03 -1.19406e+04 8.05126e+01 -9.89948e+03 1.59793e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30154e+03 -8.23810e+03 2.97273e+02 -8.89548e+01 Step Time 485000 970.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13326e+03 -1.21091e+04 6.94153e+01 -9.90645e+03 1.57764e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32881e+03 -8.23809e+03 2.93497e+02 1.41247e+03 Step Time 486000 972.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04008e+03 -1.21454e+04 8.99440e+01 -1.00154e+04 1.62040e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39497e+03 -8.23638e+03 3.01454e+02 3.75698e+02 Step Time 487000 974.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95075e+03 -1.20726e+04 7.35375e+01 -1.00483e+04 1.61641e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43191e+03 -8.23779e+03 3.00710e+02 -5.91349e+02 Step Time 488000 976.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08628e+03 -1.21485e+04 6.99306e+01 -9.99228e+03 1.60275e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38953e+03 -8.23708e+03 2.98170e+02 7.72809e+02 Step Time 489000 978.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10989e+03 -1.22279e+04 7.47360e+01 -1.00433e+04 1.60222e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44108e+03 -8.23789e+03 2.98072e+02 8.22554e+02 Step Time 490000 980.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99244e+03 -1.20815e+04 7.60432e+01 -1.00130e+04 1.68704e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32597e+03 -8.23742e+03 3.13851e+02 2.18469e+02 Step Time 491000 982.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97404e+03 -1.21112e+04 5.46872e+01 -1.00825e+04 1.63042e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45208e+03 -8.24065e+03 3.03317e+02 -3.14889e+02 Step Time 492000 984.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.19817e+03 -1.23374e+04 7.36591e+01 -1.00656e+04 1.69497e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37065e+03 -8.23735e+03 3.15326e+02 1.67714e+03 Step Time 493000 986.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01713e+03 -1.20900e+04 6.46901e+01 -1.00082e+04 1.59519e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41298e+03 -8.23696e+03 2.96763e+02 1.10782e+02 Step Time 494000 988.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03352e+03 -1.20409e+04 7.23717e+01 -9.93502e+03 1.61075e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32427e+03 -8.23679e+03 2.99658e+02 7.24415e+02 Step Time 495000 990.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02482e+03 -1.21298e+04 7.53944e+01 -1.00296e+04 1.50704e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52256e+03 -8.23661e+03 2.80365e+02 -2.04455e+01 Step Time 496000 992.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12824e+03 -1.21989e+04 7.54992e+01 -9.99513e+03 1.70877e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28636e+03 -8.23848e+03 3.17894e+02 1.09511e+03 Step Time 497000 994.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04686e+03 -1.22015e+04 7.47816e+01 -1.00799e+04 1.65256e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.42735e+03 -8.23940e+03 3.07436e+02 1.76241e+02 Step Time 498000 996.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06317e+03 -1.20934e+04 7.64459e+01 -9.95383e+03 1.69082e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26300e+03 -8.23682e+03 3.14555e+02 6.39376e+02 Step Time 499000 998.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11042e+03 -1.21749e+04 9.59044e+01 -9.96858e+03 1.66739e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30120e+03 -8.23707e+03 3.10194e+02 1.44632e+03 Step Time 500000 1000.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.18808e+03 -1.22745e+04 6.63406e+01 -1.00200e+04 1.62626e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.39378e+03 -8.23749e+03 3.02542e+02 1.67055e+03 Step Time 501000 1002.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11276e+03 -1.21517e+04 7.26666e+01 -9.96629e+03 1.55706e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.40923e+03 -8.23458e+03 2.89669e+02 1.23054e+03 Step Time 502000 1004.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.11958e+03 -1.22078e+04 7.67214e+01 -1.00115e+04 1.64767e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36379e+03 -8.23603e+03 3.06526e+02 9.41520e+02 Step Time 503000 1006.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93223e+03 -1.18432e+04 8.89805e+01 -9.82200e+03 1.54124e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28076e+03 -8.23721e+03 2.86726e+02 -9.86702e+00 Step Time 504000 1008.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.97361e+03 -1.19129e+04 8.41498e+01 -9.85518e+03 1.61102e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24416e+03 -8.23760e+03 2.99707e+02 1.99127e+01 Step Time 505000 1010.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13087e+03 -1.20010e+04 8.18989e+01 -9.78823e+03 1.62538e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.16284e+03 -8.23512e+03 3.02380e+02 1.91238e+03 Step Time 506000 1012.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01240e+03 -1.20251e+04 7.22381e+01 -9.94042e+03 1.69057e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24985e+03 -8.23682e+03 3.14507e+02 3.07254e+02 Step Time 507000 1014.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12697e+03 -1.21703e+04 7.54658e+01 -9.96787e+03 1.60532e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.36255e+03 -8.23579e+03 2.98648e+02 1.23919e+03 Step Time 508000 1016.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.81130e+03 -1.18959e+04 7.77126e+01 -1.00069e+04 1.62426e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38263e+03 -8.23720e+03 3.02170e+02 -1.34602e+03 Step Time 509000 1018.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01204e+03 -1.20341e+04 8.89848e+01 -9.93308e+03 1.62668e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.30640e+03 -8.23429e+03 3.02622e+02 4.76270e+02 Step Time 510000 1020.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.10265e+03 -1.23569e+04 6.89331e+01 -1.01853e+04 1.64720e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53809e+03 -8.23656e+03 3.06438e+02 4.52059e+02 Step Time 511000 1022.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.06922e+03 -1.21087e+04 6.77266e+01 -9.97175e+03 1.53933e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43242e+03 -8.23592e+03 2.86371e+02 9.65589e+02 Step Time 512000 1024.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.95083e+03 -1.20671e+04 7.30303e+01 -1.00432e+04 1.59909e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44412e+03 -8.23695e+03 2.97489e+02 -4.96600e+02 Step Time 513000 1026.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04625e+03 -1.20815e+04 7.68819e+01 -9.95840e+03 1.51323e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.44517e+03 -8.23536e+03 2.81516e+02 5.33471e+02 Step Time 514000 1028.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.09636e+03 -1.20532e+04 8.74918e+01 -9.86933e+03 1.61400e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.25534e+03 -8.23700e+03 3.00262e+02 1.34849e+03 Step Time 515000 1030.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05101e+03 -1.21045e+04 7.29566e+01 -9.98048e+03 1.71396e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26652e+03 -8.23504e+03 3.18858e+02 8.92244e+02 Step Time 516000 1032.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91275e+03 -1.17616e+04 7.33815e+01 -9.77551e+03 1.63469e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.14082e+03 -8.23645e+03 3.04112e+02 2.63700e+02 Step Time 517000 1034.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.00054e+03 -1.19511e+04 7.66067e+01 -9.87396e+03 1.63938e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.23458e+03 -8.23850e+03 3.04984e+02 6.40698e+02 Step Time 518000 1036.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93038e+03 -1.19199e+04 7.50833e+01 -9.91443e+03 1.62569e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28874e+03 -8.23678e+03 3.02438e+02 1.79664e+01 Step Time 519000 1038.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.24446e+03 -1.22129e+04 7.37679e+01 -9.89471e+03 1.69578e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.19893e+03 -8.23697e+03 3.15476e+02 2.28102e+03 Step Time 520000 1040.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03991e+03 -1.21528e+04 7.80089e+01 -1.00349e+04 1.65694e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37793e+03 -8.23668e+03 3.08250e+02 3.39037e+02 Step Time 521000 1042.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.90613e+03 -1.20966e+04 6.42188e+01 -1.01262e+04 1.59387e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.53237e+03 -8.23636e+03 2.96517e+02 -1.18228e+03 Step Time 522000 1044.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03778e+03 -1.21164e+04 8.58406e+01 -9.99274e+03 1.52333e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.46942e+03 -8.23365e+03 2.83394e+02 4.55652e+02 Step Time 523000 1046.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.04997e+03 -1.21658e+04 8.33711e+01 -1.00325e+04 1.44628e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.58621e+03 -8.23395e+03 2.69060e+02 3.59403e+02 Step Time 524000 1048.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99432e+03 -1.21432e+04 7.42568e+01 -1.00746e+04 1.56666e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50791e+03 -8.23421e+03 2.91455e+02 -1.61982e+02 Step Time 525000 1050.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03544e+03 -1.20711e+04 8.13560e+01 -9.95426e+03 1.57438e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37988e+03 -8.23328e+03 2.92892e+02 5.51268e+02 Step Time 526000 1052.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01004e+03 -1.20286e+04 7.66766e+01 -9.94188e+03 1.67809e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.26379e+03 -8.23563e+03 3.12185e+02 5.65493e+02 Step Time 527000 1054.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01301e+03 -1.20360e+04 9.47863e+01 -9.92818e+03 1.65429e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.27389e+03 -8.23475e+03 3.07758e+02 4.25993e+02 Step Time 528000 1056.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14497e+03 -1.22860e+04 7.33174e+01 -1.00677e+04 1.56109e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50659e+03 -8.23423e+03 2.90419e+02 9.54572e+02 Step Time 529000 1058.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.86216e+03 -1.19911e+04 7.21603e+01 -1.00568e+04 1.53584e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.52094e+03 -8.23483e+03 2.85722e+02 -1.49673e+03 Step Time 530000 1060.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.26122e+03 -1.23844e+04 9.12216e+01 -1.00320e+04 1.45808e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.57387e+03 -8.23286e+03 2.71256e+02 1.74689e+03 Step Time 531000 1062.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.93949e+03 -1.20387e+04 7.47592e+01 -1.00245e+04 1.52178e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.50271e+03 -8.23387e+03 2.83106e+02 -3.62720e+02 Step Time 532000 1064.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15972e+03 -1.21360e+04 6.67509e+01 -9.90951e+03 1.59345e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.31606e+03 -8.23292e+03 2.96440e+02 1.65739e+03 Step Time 533000 1066.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.14434e+03 -1.21604e+04 7.37048e+01 -9.94231e+03 1.56495e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37736e+03 -8.23463e+03 2.91137e+02 1.10944e+03 Step Time 534000 1068.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.08708e+03 -1.20788e+04 8.24599e+01 -9.90930e+03 1.52709e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.38222e+03 -8.23293e+03 2.84093e+02 1.20378e+03 Step Time 535000 1070.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05652e+03 -1.20486e+04 9.15993e+01 -9.90050e+03 1.66793e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.23257e+03 -8.23332e+03 3.10295e+02 8.67709e+02 Step Time 536000 1072.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92036e+03 -1.18876e+04 8.18671e+01 -9.88540e+03 1.74193e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.14347e+03 -8.23579e+03 3.24062e+02 -1.47612e+02 Step Time 537000 1074.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.01651e+03 -1.18902e+04 1.03644e+02 -9.77010e+03 1.52909e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24101e+03 -8.23241e+03 2.84465e+02 1.18710e+03 Step Time 538000 1076.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.13873e+03 -1.22104e+04 6.88448e+01 -1.00028e+04 1.64308e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35971e+03 -8.23465e+03 3.05671e+02 1.17937e+03 Step Time 539000 1078.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.15205e+03 -1.21169e+04 8.05807e+01 -9.88423e+03 1.63427e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.24996e+03 -8.23218e+03 3.04033e+02 1.73088e+03 Step Time 540000 1080.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.92526e+03 -1.19374e+04 6.99495e+01 -9.94216e+03 1.59829e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.34387e+03 -8.23548e+03 2.97341e+02 -1.61313e+02 Step Time 541000 1082.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.03642e+03 -1.21594e+04 5.81550e+01 -1.00648e+04 1.77803e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28682e+03 -8.23444e+03 3.30778e+02 3.81598e+02 Step Time 542000 1084.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.12646e+03 -1.22342e+04 7.43907e+01 -1.00333e+04 1.58221e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.45111e+03 -8.23190e+03 2.94349e+02 9.72837e+02 Step Time 543000 1086.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.77391e+03 -1.16857e+04 6.61934e+01 -9.84562e+03 1.55416e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.29146e+03 -8.23378e+03 2.89130e+02 -1.04786e+03 Step Time 544000 1088.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94807e+03 -1.19921e+04 7.11246e+01 -9.97290e+03 1.65080e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32211e+03 -8.23474e+03 3.07108e+02 -2.05855e+02 Step Time 545000 1090.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.96045e+03 -1.20599e+04 7.14043e+01 -1.00280e+04 1.60862e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41941e+03 -8.23430e+03 2.99261e+02 -2.16637e+02 Step Time 546000 1092.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.05253e+03 -1.20399e+04 8.47970e+01 -9.90258e+03 1.61309e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.28949e+03 -8.23250e+03 3.00094e+02 7.23176e+02 Step Time 547000 1094.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.91807e+03 -1.20100e+04 6.66927e+01 -1.00252e+04 1.70308e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.32215e+03 -8.23376e+03 3.16834e+02 -7.52467e+02 Step Time 548000 1096.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.99824e+03 -1.20884e+04 7.49811e+01 -1.00152e+04 1.57660e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.43856e+03 -8.23180e+03 2.93305e+02 -6.12392e+01 Step Time 549000 1098.00000 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 1.94667e+03 -1.20928e+04 9.12150e+01 -1.00549e+04 1.63654e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.41832e+03 -8.23312e+03 3.04456e+02 -3.15300e+02 Step Time 550000 1100.00000 Writing checkpoint, step 550000 at Thu Nov 19 20:22:46 2020 Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.16179e+03 -1.22582e+04 6.00129e+01 -1.00364e+04 1.68094e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.35546e+03 -8.23361e+03 3.12715e+02 1.39184e+03 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 550001 steps using 5501 frames Energies (kJ/mol) LJ (SR) Coulomb (SR) Coul. recip. Potential Kinetic En. 2.02468e+03 -1.20896e+04 7.48059e+01 -9.99009e+03 1.61542e+03 Total Energy Conserved En. Temperature Pressure (bar) -8.37467e+03 -8.25954e+03 3.00527e+02 3.37550e+02 Total Virial (kJ/mol) 4.70728e+02 1.45181e+00 2.27743e+00 1.45048e+00 4.75593e+02 1.71055e+00 2.27755e+00 1.71136e+00 4.72239e+02 Pressure (bar) 3.50567e+02 -5.82781e+00 -1.14111e+01 -5.82096e+00 3.23918e+02 -8.83830e+00 -1.14117e+01 -8.84249e+00 3.38166e+02 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 8329.526494 74965.738 1.5 NxN QSTab Elec. + LJ [F] 54966.177928 2253613.295 45.7 NxN QSTab Elec. + LJ [V&F] 555.273344 32761.127 0.7 NxN QSTab Elec. [F] 54148.638024 1841053.693 37.3 NxN QSTab Elec. [V&F] 547.007840 22427.321 0.5 Calc Weights 1069.201944 38491.270 0.8 Spread Q Bspline 22809.641472 45619.283 0.9 Gather F Bspline 22809.641472 136857.849 2.8 3D-FFT 54067.298304 432538.386 8.8 Solve PME 140.800256 9011.216 0.2 Shift-X 35.640648 213.844 0.0 Virial 3.812193 68.619 0.0 Stop-CM 3.565296 35.653 0.0 Calc-Ekin 71.281296 1924.595 0.0 Constraint-V 356.401296 2851.210 0.1 Constraint-Vir 3.564648 85.552 0.0 Settle 118.800648 38372.609 0.8 ----------------------------------------------------------------------------- Total 4930891.262 100.0 ----------------------------------------------------------------------------- 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 55001 68.394 170.598 10.7 Force 1 1 550001 445.308 1110.755 69.5 PME mesh 1 1 550001 89.367 222.913 13.9 NB X/F buffer ops. 1 1 1045001 3.323 8.287 0.5 Write traj. 1 1 5501 11.531 28.762 1.8 Update 1 1 550001 3.103 7.741 0.5 Constraints 1 1 550003 8.624 21.512 1.3 Rest 11.217 27.980 1.8 ----------------------------------------------------------------------------- Total 640.867 1598.549 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 550001 29.394 73.320 4.6 PME gather 1 1 550001 35.219 87.849 5.5 PME 3D-FFT 1 1 1100002 15.003 37.422 2.3 PME solve Elec 1 1 550001 9.140 22.797 1.4 ----------------------------------------------------------------------------- NOTE: 11 % of the run time was spent in pair search, you might want to increase nstlist (this has no effect on accuracy) Core t (s) Wall t (s) (%) Time: 640.866 640.867 100.0 (ns/day) (hour/ns) Performance: 148.299 0.162 Finished mdrun on rank 0 Thu Nov 19 20:22:46 2020